Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. 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 09-Mar-2017 ****************************************** %chk=H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. -0.28 0. F 0. 1.40684 0. F -1.98147 -0.43842 0. F 1.98147 -0.43842 0. Add virtual bond connecting atoms F2 and Cl1 Dist= 3.19D+00. Add virtual bond connecting atoms F3 and Cl1 Dist= 3.76D+00. Add virtual bond connecting atoms F4 and Cl1 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6868 estimate D2E/DX2 ! ! R2 R(1,3) 1.9878 estimate D2E/DX2 ! ! R3 R(1,4) 1.9878 estimate D2E/DX2 ! ! A1 A(2,1,3) 94.5711 estimate D2E/DX2 ! ! A2 A(2,1,4) 94.5711 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 189.1422 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.280000 0.000000 2 9 0 0.000000 1.406837 0.000000 3 9 0 -1.981466 -0.438419 0.000000 4 9 0 1.981466 -0.438419 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.686837 0.000000 3 F 1.987789 2.707615 0.000000 4 F 1.987789 2.707615 3.962932 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.280227 2 9 0 0.000000 0.000000 -1.406610 3 9 0 0.000000 1.981466 0.438646 4 9 0 0.000000 -1.981466 0.438646 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6070474 3.3876369 2.5676052 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 171.9364884228 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 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) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -759.428689302 A.U. after 19 cycles NFock= 19 Conv=0.24D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79936 -24.81482 -24.68997 -24.68997 -9.69423 Alpha occ. eigenvalues -- -7.45985 -7.45710 -7.44183 -1.28346 -1.12850 Alpha occ. eigenvalues -- -1.12181 -0.92480 -0.60225 -0.56034 -0.53827 Alpha occ. eigenvalues -- -0.47166 -0.43376 -0.38766 -0.38000 -0.37787 Alpha occ. eigenvalues -- -0.36435 -0.35587 Alpha virt. eigenvalues -- -0.20151 -0.18089 0.30618 0.33792 0.37254 Alpha virt. eigenvalues -- 0.45856 0.60565 0.63975 0.64574 0.66609 Alpha virt. eigenvalues -- 0.75926 1.02860 1.08023 1.10176 1.17473 Alpha virt. eigenvalues -- 1.18162 1.21854 1.25103 1.25946 1.27037 Alpha virt. eigenvalues -- 1.48105 1.59052 1.65818 1.76840 1.77328 Alpha virt. eigenvalues -- 1.82017 1.83312 1.86621 1.86729 1.86758 Alpha virt. eigenvalues -- 1.86829 1.86904 1.88293 1.89068 1.89604 Alpha virt. eigenvalues -- 2.01152 2.11087 2.37275 3.56532 3.72819 Alpha virt. eigenvalues -- 3.89410 4.14315 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -101.79936 -24.81482 -24.68997 -24.68997 -9.69423 1 1 Cl 1S 0.99601 -0.00001 0.00000 0.00000 -0.28479 2 2S 0.01514 0.00005 0.00000 0.00004 1.02275 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 5 2PZ -0.00006 0.00010 0.00000 0.00000 -0.00898 6 3S -0.02095 -0.00049 0.00000 0.00007 0.07049 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00010 0.00000 0.00000 9 3PZ 0.00001 -0.00023 0.00000 -0.00002 -0.00131 10 4S 0.00147 -0.00076 0.00000 -0.00065 -0.01157 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00118 0.00000 0.00000 13 4PZ 0.00002 0.00054 0.00000 -0.00001 0.00047 14 5XX 0.00757 0.00023 0.00000 0.00007 -0.01616 15 5YY 0.00752 0.00020 0.00000 0.00001 -0.01539 16 5ZZ 0.00757 0.00061 0.00000 0.00006 -0.01469 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 20 2 F 1S 0.00000 0.99304 0.00000 0.00005 -0.00012 21 2S 0.00007 0.01953 0.00000 0.00010 -0.00035 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00004 0.00060 0.00000 0.00003 0.00009 25 3S -0.00005 0.01504 0.00000 -0.00027 0.00184 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00010 0.00000 0.00000 28 3PZ 0.00005 -0.00002 0.00000 -0.00001 -0.00116 29 4XX 0.00004 -0.00795 0.00000 0.00015 -0.00014 30 4YY 0.00004 -0.00796 0.00000 0.00009 -0.00015 31 4ZZ -0.00005 -0.00808 0.00000 0.00012 -0.00144 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 35 3 F 1S 0.00001 -0.00001 0.70215 0.70222 -0.00009 36 2S 0.00002 0.00002 0.01351 0.01389 -0.00029 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00001 -0.00001 -0.00012 -0.00018 -0.00016 39 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 40 3S -0.00013 -0.00005 0.01143 0.01017 0.00167 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00008 -0.00003 -0.00035 -0.00009 0.00032 43 3PZ -0.00001 0.00001 -0.00004 0.00000 -0.00002 44 4XX 0.00002 0.00005 -0.00585 -0.00555 -0.00011 45 4YY 0.00011 0.00006 -0.00577 -0.00551 -0.00096 46 4ZZ 0.00002 0.00002 -0.00586 -0.00555 -0.00012 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 0.00001 -0.00001 0.00001 0.00000 -0.00007 50 4 F 1S 0.00001 -0.00001 -0.70215 0.70222 -0.00009 51 2S 0.00002 0.00002 -0.01351 0.01389 -0.00029 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00001 0.00001 -0.00012 0.00018 0.00016 54 2PZ 0.00000 -0.00002 0.00002 -0.00002 0.00000 55 3S -0.00013 -0.00005 -0.01143 0.01017 0.00167 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00008 0.00003 -0.00035 0.00009 -0.00032 58 3PZ -0.00001 0.00001 0.00004 0.00000 -0.00002 59 4XX 0.00002 0.00005 0.00585 -0.00555 -0.00011 60 4YY 0.00011 0.00006 0.00577 -0.00551 -0.00096 61 4ZZ 0.00002 0.00002 0.00586 -0.00555 -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 -0.00001 0.00001 0.00001 0.00000 0.00007 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -7.45985 -7.45710 -7.44183 -1.28346 -1.12850 1 1 Cl 1S -0.00266 0.00000 0.00000 0.02433 0.01989 2 2S 0.00985 0.00000 0.00000 -0.10672 -0.08828 3 2PX 0.00000 0.00000 0.99165 0.00000 0.00000 4 2PY 0.00000 0.99109 0.00000 0.00000 0.00000 5 2PZ 0.99077 0.00000 0.00000 0.04560 -0.00944 6 3S 0.00039 0.00000 0.00000 0.21673 0.18129 7 3PX 0.00000 0.00000 0.02649 0.00000 0.00000 8 3PY 0.00000 0.02849 0.00000 0.00000 0.00000 9 3PZ 0.02956 0.00000 0.00000 -0.09886 0.02043 10 4S -0.00152 0.00000 0.00000 0.03164 0.05781 11 4PX 0.00000 0.00000 -0.00708 0.00000 0.00000 12 4PY 0.00000 -0.00839 0.00000 0.00000 0.00000 13 4PZ -0.00691 0.00000 0.00000 0.00534 0.00286 14 5XX 0.00062 0.00000 0.00000 -0.01526 -0.00960 15 5YY 0.00064 0.00000 0.00000 -0.01178 0.01864 16 5ZZ -0.00231 0.00000 0.00000 0.02600 -0.01263 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00058 0.00000 0.00000 19 5YZ 0.00000 -0.00050 0.00000 0.00000 0.00000 20 2 F 1S -0.00004 0.00000 0.00000 -0.21794 0.04237 21 2S -0.00093 0.00000 0.00000 0.48891 -0.09812 22 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 23 2PY 0.00000 -0.00008 0.00000 0.00000 0.00000 24 2PZ -0.00042 0.00000 0.00000 0.07742 0.00651 25 3S 0.00138 0.00000 0.00000 0.46922 -0.09819 26 3PX 0.00000 0.00000 0.00025 0.00000 0.00000 27 3PY 0.00000 0.00045 0.00000 0.00000 0.00000 28 3PZ 0.00357 0.00000 0.00000 0.05724 0.00089 29 4XX -0.00094 0.00000 0.00000 0.00368 -0.00277 30 4YY -0.00094 0.00000 0.00000 0.00427 -0.00133 31 4ZZ 0.00207 0.00000 0.00000 0.03297 -0.00394 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00047 0.00000 0.00000 34 4YZ 0.00000 -0.00046 0.00000 0.00000 0.00000 35 3 F 1S -0.00002 -0.00012 0.00000 -0.01384 -0.15922 36 2S -0.00010 -0.00029 0.00000 0.02793 0.34880 37 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 38 2PY -0.00003 -0.00041 0.00000 -0.00729 -0.02515 39 2PZ -0.00007 -0.00004 0.00000 -0.00180 -0.00182 40 3S 0.00050 0.00260 0.00000 0.03236 0.36166 41 3PX 0.00000 0.00000 0.00046 0.00000 0.00000 42 3PY -0.00002 0.00092 0.00000 -0.00614 -0.02249 43 3PZ 0.00041 0.00006 0.00000 -0.00331 -0.00150 44 4XX -0.00003 0.00010 0.00000 -0.00131 0.00095 45 4YY -0.00021 -0.00167 0.00000 0.00145 0.01341 46 4ZZ -0.00003 0.00008 0.00000 -0.00053 0.00184 47 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00006 -0.00018 0.00000 0.00119 0.00143 50 4 F 1S -0.00002 0.00012 0.00000 -0.01384 -0.15922 51 2S -0.00010 0.00029 0.00000 0.02793 0.34880 52 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 53 2PY 0.00003 -0.00041 0.00000 0.00729 0.02515 54 2PZ -0.00007 0.00004 0.00000 -0.00180 -0.00182 55 3S 0.00050 -0.00260 0.00000 0.03236 0.36166 56 3PX 0.00000 0.00000 0.00046 0.00000 0.00000 57 3PY 0.00002 0.00092 0.00000 0.00614 0.02249 58 3PZ 0.00041 -0.00006 0.00000 -0.00331 -0.00150 59 4XX -0.00003 -0.00010 0.00000 -0.00131 0.00095 60 4YY -0.00021 0.00167 0.00000 0.00145 0.01341 61 4ZZ -0.00003 -0.00008 0.00000 -0.00053 0.00184 62 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00006 -0.00018 0.00000 -0.00119 -0.00143 11 12 13 14 15 (B2)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -1.12181 -0.92480 -0.60225 -0.56034 -0.53827 1 1 Cl 1S 0.00000 0.08084 0.01670 0.00000 0.00000 2 2S 0.00000 -0.35524 -0.07725 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.17832 4 2PY -0.03501 0.00000 0.00000 -0.19469 0.00000 5 2PZ 0.00000 0.00123 -0.19579 0.00000 0.00000 6 3S 0.00000 0.78692 0.16767 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.46281 8 3PY 0.08111 0.00000 0.00000 0.50626 0.00000 9 3PZ 0.00000 -0.00724 0.50235 0.00000 0.00000 10 4S 0.00000 0.21951 0.12688 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 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17 5XY 0.00562 18 5XZ 0.01023 19 5YZ 0.01710 20 2 F 1S 1.99347 21 2S 0.97946 22 2PX 1.24386 23 2PY 1.20527 24 2PZ 0.76641 25 3S 0.97294 26 3PX 0.74196 27 3PY 0.73196 28 3PZ 0.52032 29 4XX 0.00533 30 4YY 0.00614 31 4ZZ 0.04338 32 4XY 0.00002 33 4XZ 0.00387 34 4YZ 0.00342 35 3 F 1S 1.99343 36 2S 0.95679 37 2PX 1.21255 38 2PY 0.84915 39 2PZ 1.15091 40 3S 1.01397 41 3PX 0.77780 42 3PY 0.60559 43 3PZ 0.75510 44 4XX 0.00193 45 4YY 0.02423 46 4ZZ 0.00372 47 4XY 0.00093 48 4XZ 0.00001 49 4YZ 0.00102 50 4 F 1S 1.99343 51 2S 0.95679 52 2PX 1.21255 53 2PY 0.84915 54 2PZ 1.15091 55 3S 1.01397 56 3PX 0.77780 57 3PY 0.60559 58 3PZ 0.75510 59 4XX 0.00193 60 4YY 0.02423 61 4ZZ 0.00372 62 4XY 0.00093 63 4XZ 0.00001 64 4YZ 0.00102 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.861562 0.084640 0.070878 0.070878 2 F 0.084640 9.145879 -0.006362 -0.006362 3 F 0.070878 -0.006362 9.282455 0.000151 4 F 0.070878 -0.006362 0.000151 9.282455 Mulliken charges: 1 1 Cl 0.912041 2 F -0.217797 3 F -0.347122 4 F -0.347122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.912041 2 F -0.217797 3 F -0.347122 4 F -0.347122 Electronic spatial extent (au): = 396.2762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1122 Tot= 0.1122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6614 YY= -34.4921 ZZ= -24.8229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6640 YY= -6.1666 ZZ= 3.5026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1763 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0661 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.5140 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6793 YYYY= -269.3643 ZZZZ= -82.6267 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.6522 XXZZ= -17.8266 YYZZ= -57.2082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.719364884228D+02 E-N=-2.150210172902D+03 KE= 7.556700753316D+02 Symmetry A1 KE= 5.481624025578D+02 Symmetry A2 KE= 6.401391114515D+00 Symmetry B1 KE= 5.958474789941D+01 Symmetry B2 KE= 1.415215337599D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.799357 136.909980 2 (A1)--O -24.814816 37.086749 3 (B2)--O -24.689973 37.085977 4 (A1)--O -24.689972 37.089035 5 (A1)--O -9.694228 21.569525 6 (A1)--O -7.459853 20.545314 7 (B2)--O -7.457095 20.554543 8 (B1)--O -7.441833 20.573960 9 (A1)--O -1.283457 3.682525 10 (A1)--O -1.128501 3.818449 11 (B2)--O -1.121813 3.871797 12 (A1)--O -0.924800 3.858726 13 (A1)--O -0.602247 3.028744 14 (B2)--O -0.560339 2.768497 15 (B1)--O -0.538266 2.754189 16 (B2)--O -0.471661 3.250373 17 (B1)--O -0.433758 3.063091 18 (A1)--O -0.387657 3.103935 19 (A2)--O -0.380001 3.200696 20 (B2)--O -0.377867 3.229581 21 (A1)--O -0.364347 3.388219 22 (B1)--O -0.355869 3.401134 23 (A1)--V -0.201509 3.784452 24 (B2)--V -0.180895 4.032643 25 (A1)--V 0.306177 1.975918 26 (A1)--V 0.337916 2.482514 27 (B1)--V 0.372544 2.492177 28 (B2)--V 0.458560 2.440389 29 (B2)--V 0.605648 2.854871 30 (A1)--V 0.639752 2.961557 31 (B1)--V 0.645743 2.791705 32 (A2)--V 0.666093 2.719182 33 (A1)--V 0.759259 2.910894 34 (A1)--V 1.028601 3.100000 35 (A1)--V 1.080228 3.753986 36 (B2)--V 1.101761 3.705562 37 (B1)--V 1.174731 4.420559 38 (B2)--V 1.181620 4.241228 39 (A2)--V 1.218539 4.536642 40 (B1)--V 1.251026 4.555136 41 (A1)--V 1.259458 4.607506 42 (B2)--V 1.270373 4.613610 43 (A1)--V 1.481053 3.787421 44 (A1)--V 1.590521 3.231626 45 (B2)--V 1.658176 3.703106 46 (A2)--V 1.768395 2.804018 47 (A1)--V 1.773276 2.837075 48 (B1)--V 1.820169 2.982316 49 (B2)--V 1.833122 2.912158 50 (A2)--V 1.866215 2.812036 51 (A1)--V 1.867290 2.823633 52 (B1)--V 1.867581 2.803812 53 (B2)--V 1.868290 2.826945 54 (A2)--V 1.869039 2.859018 55 (B1)--V 1.882934 2.938230 56 (A1)--V 1.890681 2.951273 57 (B2)--V 1.896040 3.028564 58 (B2)--V 2.011525 3.884353 59 (A1)--V 2.110871 4.128192 60 (A1)--V 2.372749 5.214502 61 (A1)--V 3.565321 10.575325 62 (A1)--V 3.728188 11.081118 63 (B2)--V 3.894100 11.369371 64 (A1)--V 4.143154 14.576067 Total kinetic energy from orbitals= 7.556700753316D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.26015 2 Cl 1 S Cor( 2S) 1.99998 -10.17906 3 Cl 1 S Val( 3S) 1.93991 -0.96700 4 Cl 1 S Ryd( 4S) 0.00371 0.55888 5 Cl 1 S Ryd( 5S) 0.00001 4.07148 6 Cl 1 px Cor( 2p) 2.00000 -7.44114 7 Cl 1 px Val( 3p) 1.99866 -0.45850 8 Cl 1 px Ryd( 4p) 0.00208 0.37410 9 Cl 1 py Cor( 2p) 1.99999 -7.45601 10 Cl 1 py Val( 3p) 1.08537 -0.40701 11 Cl 1 py Ryd( 4p) 0.00086 0.51794 12 Cl 1 pz Cor( 2p) 1.99999 -7.45824 13 Cl 1 pz Val( 3p) 0.88744 -0.40360 14 Cl 1 pz Ryd( 4p) 0.00899 0.39492 15 Cl 1 dxy Ryd( 3d) 0.00234 0.72730 16 Cl 1 dxz Ryd( 3d) 0.00337 0.74978 17 Cl 1 dyz Ryd( 3d) 0.00637 0.75934 18 Cl 1 dx2y2 Ryd( 3d) 0.00882 0.88978 19 Cl 1 dz2 Ryd( 3d) 0.00961 1.00152 20 F 2 S Cor( 1S) 1.99999 -24.66922 21 F 2 S Val( 2S) 1.95619 -1.33826 22 F 2 S Ryd( 3S) 0.00084 1.48416 23 F 2 S Ryd( 4S) 0.00005 3.36874 24 F 2 px Val( 2p) 1.99537 -0.49015 25 F 2 px Ryd( 3p) 0.00002 1.14793 26 F 2 py Val( 2p) 1.95029 -0.48799 27 F 2 py Ryd( 3p) 0.00044 1.19686 28 F 2 pz Val( 2p) 1.35067 -0.48662 29 F 2 pz Ryd( 3p) 0.00033 1.47485 30 F 2 dxy Ryd( 3d) 0.00001 1.76677 31 F 2 dxz Ryd( 3d) 0.00174 1.76522 32 F 2 dyz Ryd( 3d) 0.00199 1.78492 33 F 2 dx2y2 Ryd( 3d) 0.00004 1.76924 34 F 2 dz2 Ryd( 3d) 0.00376 2.02359 35 F 3 S Cor( 1S) 2.00000 -24.57636 36 F 3 S Val( 2S) 1.98686 -1.20956 37 F 3 S Ryd( 3S) 0.00055 1.30548 38 F 3 S Ryd( 4S) 0.00003 3.58000 39 F 3 px Val( 2p) 1.99775 -0.37669 40 F 3 px Ryd( 3p) 0.00007 1.21117 41 F 3 py Val( 2p) 1.48225 -0.36523 42 F 3 py Ryd( 3p) 0.00044 1.44230 43 F 3 pz Val( 2p) 1.91990 -0.37491 44 F 3 pz Ryd( 3p) 0.00017 1.22310 45 F 3 dxy Ryd( 3d) 0.00039 1.85510 46 F 3 dxz Ryd( 3d) 0.00000 1.86640 47 F 3 dyz Ryd( 3d) 0.00052 1.85976 48 F 3 dx2y2 Ryd( 3d) 0.00110 1.89858 49 F 3 dz2 Ryd( 3d) 0.00036 1.87698 50 F 4 S Cor( 1S) 2.00000 -24.57636 51 F 4 S Val( 2S) 1.98686 -1.20956 52 F 4 S Ryd( 3S) 0.00055 1.30548 53 F 4 S Ryd( 4S) 0.00003 3.58000 54 F 4 px Val( 2p) 1.99775 -0.37669 55 F 4 px Ryd( 3p) 0.00007 1.21117 56 F 4 py Val( 2p) 1.48225 -0.36523 57 F 4 py Ryd( 3p) 0.00044 1.44230 58 F 4 pz Val( 2p) 1.91990 -0.37491 59 F 4 pz Ryd( 3p) 0.00017 1.22310 60 F 4 dxy Ryd( 3d) 0.00039 1.85510 61 F 4 dxz Ryd( 3d) 0.00000 1.86640 62 F 4 dyz Ryd( 3d) 0.00052 1.85976 63 F 4 dx2y2 Ryd( 3d) 0.00110 1.89858 64 F 4 dz2 Ryd( 3d) 0.00036 1.87698 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.04249 9.99996 5.91138 0.04618 15.95751 F 2 -0.26171 1.99999 7.25252 0.00921 9.26171 F 3 -0.39039 2.00000 7.38676 0.00363 9.39039 F 4 -0.39039 2.00000 7.38676 0.00363 9.39039 ======================================================================= * Total * 0.00000 15.99994 27.93742 0.06265 44.00000 Natural Population -------------------------------------------------------- Core 15.99994 ( 99.9996% of 16) Valence 27.93742 ( 99.7765% of 28) Natural Minimal Basis 43.93735 ( 99.8576% of 44) Natural Rydberg Basis 0.06265 ( 0.1424% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 3.97)3d( 0.03)4p( 0.01) F 2 [core]2S( 1.96)2p( 5.30)3d( 0.01) F 3 [core]2S( 1.99)2p( 5.40) F 4 [core]2S( 1.99)2p( 5.40) 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 43.26223 0.73777 8 2 0 12 1 2 0.59 2(2) 1.90 43.26223 0.73777 8 2 0 12 1 2 0.59 3(1) 1.80 43.26223 0.73777 8 2 0 12 1 2 0.59 4(2) 1.80 43.26223 0.73777 8 2 0 12 1 2 0.59 5(1) 1.70 43.26223 0.73777 8 2 0 12 1 2 0.59 6(2) 1.70 43.26223 0.73777 8 2 0 12 1 2 0.59 7(1) 1.60 43.26223 0.73777 8 2 0 12 1 2 0.59 8(2) 1.60 43.26223 0.73777 8 2 0 12 1 2 0.59 9(1) 1.50 43.26223 0.73777 8 2 0 12 1 2 0.59 10(2) 1.50 43.26223 0.73777 8 2 0 12 1 2 0.59 11(1) 1.90 43.26223 0.73777 8 2 0 12 1 2 0.59 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99994 (100.000% of 16) Valence Lewis 27.26229 ( 97.365% of 28) ================== ============================ Total Lewis 43.26223 ( 98.323% of 44) ----------------------------------------------------- Valence non-Lewis 0.68513 ( 1.557% of 44) Rydberg non-Lewis 0.05264 ( 0.120% of 44) ================== ============================ Total non-Lewis 0.73777 ( 1.677% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99812) BD ( 1)Cl 1 - F 2 ( 37.09%) 0.6090*Cl 1 s( 5.41%)p17.36( 93.93%)d 0.12( 0.66%) 0.0000 0.0000 0.2226 -0.0676 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0013 0.0000 -0.9645 0.0653 0.0000 0.0000 -0.0004 -0.0030 0.0811 ( 62.91%) 0.7932* F 2 s( 6.21%)p15.05( 93.51%)d 0.04( 0.27%) 0.0000 0.2492 -0.0025 0.0054 0.0000 0.0000 0.0000 0.0000 0.9670 0.0030 0.0000 0.0000 0.0000 -0.0005 0.0521 2. (1.99721) BD ( 1)Cl 1 - F 4 ( 36.90%) 0.6075*Cl 1 s( 0.03%)p99.99( 99.39%)d17.66( 0.57%) 0.0000 0.0000 0.0177 -0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 -0.9938 0.0192 0.0000 -0.0727 -0.0237 0.0000 0.0000 0.0054 -0.0615 -0.0439 ( 63.10%) 0.7943* F 4 s( 2.30%)p42.52( 97.61%)d 0.04( 0.10%) 0.0000 0.1514 0.0053 -0.0014 0.0000 0.0000 0.9752 0.0080 -0.1583 -0.0004 0.0000 0.0000 -0.0069 -0.0268 -0.0148 3. (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 4. (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 5. (2.00000) 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 6. (1.99999) 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 7. (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 8. (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 9. (2.00000) 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 10. (2.00000) 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 11. (1.99962) LP ( 1)Cl 1 s( 94.92%)p 0.05( 5.08%)d 0.00( 0.01%) 0.0000 0.0000 0.9742 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.2252 0.0077 0.0000 0.0000 0.0000 0.0078 0.0029 12. (1.99957) LP ( 2)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 0.9998 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0000 0.0000 0.0000 13. (1.99955) LP ( 1) F 2 s( 93.76%)p 0.07( 6.24%)d 0.00( 0.00%) 0.0000 0.9683 -0.0004 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.2497 0.0049 0.0000 0.0000 0.0000 -0.0002 0.0034 14. (1.99680) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0267 0.0000 0.0000 0.0000 15. (1.95199) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 16. (1.99975) LP ( 1) F 3 s( 97.29%)p 0.03( 2.70%)d 0.00( 0.00%) 0.0000 0.9864 -0.0011 0.0001 0.0000 0.0000 0.1597 -0.0038 -0.0391 0.0001 0.0000 0.0000 0.0017 -0.0042 -0.0015 17. (1.99811) LP ( 2) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0010 0.0000 0.0000 0.0000 18. (1.93216) LP ( 3) F 3 s( 0.40%)p99.99( 99.58%)d 0.05( 0.02%) 0.0000 0.0634 -0.0003 0.0002 0.0000 0.0000 -0.1504 0.0010 0.9865 -0.0035 0.0000 0.0000 -0.0142 -0.0025 -0.0023 19. (1.45938) LP ( 4) F 3 s( 2.30%)p42.39( 97.60%)d 0.04( 0.10%) 0.0000 0.1514 0.0103 -0.0007 0.0000 0.0000 -0.9751 -0.0119 -0.1584 0.0001 0.0000 0.0000 0.0063 -0.0264 -0.0148 20. (1.99975) LP ( 1) F 4 s( 97.29%)p 0.03( 2.70%)d 0.00( 0.00%) 0.0000 0.9864 -0.0011 0.0001 0.0000 0.0000 -0.1597 0.0038 -0.0391 0.0001 0.0000 0.0000 -0.0017 -0.0042 -0.0015 21. (1.99811) LP ( 2) F 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0128 -0.0010 0.0000 0.0000 0.0000 22. (1.93216) LP ( 3) F 4 s( 0.40%)p99.99( 99.58%)d 0.05( 0.02%) 0.0000 0.0634 -0.0003 0.0002 0.0000 0.0000 0.1503 -0.0010 0.9865 -0.0035 0.0000 0.0000 0.0142 -0.0025 -0.0022 23. (0.02720) RY*( 1)Cl 1 s( 1.31%)p20.31( 26.62%)d54.97( 72.07%) 0.0000 0.0000 0.0283 0.1086 0.0225 0.0000 0.0000 0.0000 0.0000 0.0812 0.0026 0.0000 -0.0800 -0.5032 0.0000 0.0000 -0.0259 -0.5746 -0.6243 24. (0.00718) RY*( 2)Cl 1 s( 9.78%)p 4.23( 41.33%)d 5.00( 48.90%) 0.0000 0.0000 0.0143 0.3117 -0.0203 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0136 0.0000 -0.0702 -0.6386 0.0000 0.0000 0.1497 0.6807 -0.0574 25. (0.00627) RY*( 3)Cl 1 s( 0.20%)p 6.65( 1.33%)d99.99( 98.47%) 0.0000 0.0000 0.0014 0.0446 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0779 0.0000 -0.0086 -0.0842 0.0000 0.0000 -0.9852 0.1182 0.0079 26. (0.00329) RY*( 4)Cl 1 s( 0.00%)p 1.00( 3.17%)d30.54( 96.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.1780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 0.0000 27. (0.00234) RY*( 5)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 1.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00125) RY*( 6)Cl 1 s( 0.00%)p 1.00( 96.84%)d 0.03( 3.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1778 0.0000 0.0000 0.0000 29. (0.00047) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.9967 0.0000 0.0001 -0.0010 0.0000 0.0000 0.0790 0.0021 0.0025 30. (0.00027) RY*( 8)Cl 1 s( 5.36%)p 3.33( 17.85%)d14.31( 76.78%) 0.0000 0.0000 -0.0019 0.2122 0.0928 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0017 0.0000 0.0219 -0.4219 0.0000 0.0000 0.0004 -0.4234 0.7672 31. (0.00001) RY*( 9)Cl 1 s( 83.78%)p 0.18( 15.09%)d 0.01( 1.13%) 32. (0.00000) RY*(10)Cl 1 s( 99.21%)p 0.00( 0.00%)d 0.01( 0.79%) 33. (0.00115) RY*( 1) F 2 s( 74.10%)p 0.29( 21.39%)d 0.06( 4.51%) 0.0000 -0.0037 0.8606 -0.0201 0.0000 0.0000 0.0000 0.0000 -0.0050 0.4625 0.0000 0.0000 0.0000 0.1695 0.1279 34. (0.00064) RY*( 2) F 2 s( 0.00%)p 1.00( 63.05%)d 0.59( 36.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0169 0.7938 0.0000 0.0000 0.0000 0.0000 0.6079 0.0000 0.0000 35. (0.00031) RY*( 3) F 2 s( 0.00%)p 1.00( 2.14%)d45.72( 97.86%) 0.0000 0.0000 0.0000 0.0000 -0.0266 -0.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.9892 0.0000 0.0000 0.0000 36. (0.00010) RY*( 4) F 2 s( 6.97%)p 0.30( 2.09%)d13.05( 90.94%) 0.0000 0.0159 0.2607 0.0384 0.0000 0.0000 0.0000 0.0000 0.0462 -0.1371 0.0000 0.0000 0.0000 -0.2487 -0.9206 37. (0.00009) RY*( 5) F 2 s( 0.00%)p 1.00( 37.04%)d 1.70( 62.96%) 38. (0.00001) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 97.93%)d 0.02( 2.07%) 40. (0.00001) RY*( 8) F 2 s( 99.81%)p 0.00( 0.03%)d 0.00( 0.16%) 41. (0.00000) RY*( 9) F 2 s( 0.69%)p 2.21( 1.52%)d99.99( 97.79%) 42. (0.00000) RY*(10) F 2 s( 18.45%)p 4.08( 75.22%)d 0.34( 6.33%) 43. (0.00059) RY*( 1) F 3 s( 66.47%)p 0.48( 32.23%)d 0.02( 1.30%) 0.0000 -0.0024 0.8148 0.0270 0.0000 0.0000 0.0113 -0.5660 0.0024 0.0430 0.0000 0.0000 -0.0518 0.0928 0.0409 44. (0.00021) RY*( 2) F 3 s( 1.68%)p37.47( 63.02%)d20.98( 35.29%) 0.0000 0.0023 0.1211 0.0463 0.0000 0.0000 -0.0067 0.1228 0.0041 -0.7843 0.0000 0.0000 0.4865 0.1796 0.2899 45. (0.00007) RY*( 3) F 3 s( 0.00%)p 1.00( 1.07%)d92.54( 98.93%) 46. (0.00005) RY*( 4) F 3 s( 42.72%)p 0.41( 17.59%)d 0.93( 39.69%) 47. (0.00003) RY*( 5) F 3 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 48. (0.00000) RY*( 6) F 3 s( 33.30%)p 1.94( 64.60%)d 0.06( 2.10%) 49. (0.00001) RY*( 7) F 3 s( 4.66%)p 4.00( 18.61%)d16.48( 76.73%) 50. (0.00001) RY*( 8) F 3 s( 50.60%)p 0.06( 3.13%)d 0.91( 46.28%) 51. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 52. (0.00000) RY*(10) F 3 s( 0.58%)p 1.62( 0.93%)d99.99( 98.49%) 53. (0.00065) RY*( 1) F 4 s( 65.90%)p 0.50( 32.86%)d 0.02( 1.24%) 0.0000 -0.0015 0.8111 0.0347 0.0000 0.0000 -0.0052 0.5713 0.0014 0.0472 0.0000 0.0000 0.0571 0.0884 0.0360 54. (0.00021) RY*( 2) F 4 s( 1.86%)p33.71( 62.78%)d18.98( 35.35%) 0.0000 0.0022 0.1288 0.0450 0.0000 0.0000 0.0063 -0.1185 0.0042 -0.7834 0.0000 0.0000 -0.4861 0.1809 0.2906 55. (0.00007) RY*( 3) F 4 s( 0.00%)p 1.00( 1.07%)d92.54( 98.93%) 56. (0.00005) RY*( 4) F 4 s( 42.93%)p 0.41( 17.51%)d 0.92( 39.55%) 57. (0.00003) RY*( 5) F 4 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 58. (0.00001) RY*( 6) F 4 s( 33.81%)p 1.90( 64.15%)d 0.06( 2.04%) 59. (0.00001) RY*( 7) F 4 s( 4.74%)p 3.95( 18.74%)d16.13( 76.51%) 60. (0.00002) RY*( 8) F 4 s( 50.18%)p 0.06( 3.13%)d 0.93( 46.69%) 61. (0.00000) RY*( 9) F 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 62. (0.00000) RY*(10) F 4 s( 0.58%)p 1.60( 0.93%)d99.99( 98.49%) 63. (0.14554) BD*( 1)Cl 1 - F 2 ( 62.91%) 0.7932*Cl 1 s( 5.41%)p17.36( 93.93%)d 0.12( 0.66%) 0.0000 0.0000 0.2226 -0.0676 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0013 0.0000 -0.9645 0.0653 0.0000 0.0000 -0.0004 -0.0030 0.0811 ( 37.09%) -0.6090* F 2 s( 6.21%)p15.05( 93.51%)d 0.04( 0.27%) 0.0000 0.2492 -0.0025 0.0054 0.0000 0.0000 0.0000 0.0000 0.9670 0.0030 0.0000 0.0000 0.0000 -0.0005 0.0521 64. (0.53960) BD*( 1)Cl 1 - F 4 ( 63.10%) 0.7943*Cl 1 s( 0.03%)p99.99( 99.39%)d17.66( 0.57%) 0.0000 0.0000 0.0177 -0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 -0.9938 0.0192 0.0000 -0.0727 -0.0237 0.0000 0.0000 0.0054 -0.0615 -0.0439 ( 36.90%) -0.6075* F 4 s( 2.30%)p42.52( 97.61%)d 0.04( 0.10%) 0.0000 0.1514 0.0053 -0.0014 0.0000 0.0000 0.9752 0.0080 -0.1583 -0.0004 0.0000 0.0000 -0.0069 -0.0268 -0.0148 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 2 180.0 0.0 175.6 90.0 4.4 -- -- -- 2. BD ( 1)Cl 1 - F 4 85.4 270.0 95.6 270.0 10.2 99.2 90.0 4.6 12. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 3 -- -- 8.6 270.0 -- -- -- -- 19. LP ( 4) F 3 -- -- 99.1 270.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 8.6 90.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 2 180.0 0.0 175.6 90.0 4.4 -- -- -- 64. BD*( 1)Cl 1 - F 4 85.4 270.0 95.6 270.0 10.2 99.2 90.0 4.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 2. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.18 0.28 0.044 11. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 2.59 0.70 0.044 14. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.47 1.22 0.049 15. LP ( 3) F 2 / 25. RY*( 3)Cl 1 2.46 1.25 0.050 15. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 10.44 0.24 0.051 21. LP ( 2) F 4 / 27. RY*( 5)Cl 1 0.78 1.10 0.026 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 0.51 0.93 0.020 22. LP ( 3) F 4 / 25. RY*( 3)Cl 1 0.62 1.14 0.024 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 2 5.28 0.20 0.030 63. BD*( 1)Cl 1 - F 2 / 23. RY*( 1)Cl 1 2.23 0.99 0.143 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 3.71 1.07 0.106 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 1.06 0.81 0.050 from unit 1 to unit 2 1. BD ( 1)Cl 1 - F 2 / 19. LP ( 4) F 3 0.11 0.39 0.011 1. BD ( 1)Cl 1 - F 2 / 43. RY*( 1) F 3 0.08 2.34 0.012 1. BD ( 1)Cl 1 - F 2 / 46. RY*( 4) F 3 0.08 3.49 0.015 2. BD ( 1)Cl 1 - F 4 / 19. LP ( 4) F 3 9.77 0.15 0.065 2. BD ( 1)Cl 1 - F 4 / 43. RY*( 1) F 3 0.44 2.09 0.027 4. CR ( 2)Cl 1 / 19. LP ( 4) F 3 0.10 9.79 0.054 6. CR ( 4)Cl 1 / 19. LP ( 4) F 3 0.06 7.07 0.035 11. LP ( 1)Cl 1 / 19. LP ( 4) F 3 4.26 0.56 0.084 11. LP ( 1)Cl 1 / 43. RY*( 1) F 3 0.17 2.51 0.018 12. LP ( 2)Cl 1 / 45. RY*( 3) F 3 0.09 2.31 0.013 15. LP ( 3) F 2 / 44. RY*( 2) F 3 0.08 1.96 0.011 20. LP ( 1) F 4 / 19. LP ( 4) F 3 0.06 0.79 0.012 64. BD*( 1)Cl 1 - F 4 / 43. RY*( 1) F 3 0.18 1.81 0.031 from unit 2 to unit 1 9. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 0.85 24.32 0.150 16. LP ( 1) F 3 / 23. RY*( 1)Cl 1 0.25 2.00 0.020 16. LP ( 1) F 3 / 24. RY*( 2)Cl 1 0.05 1.74 0.009 16. LP ( 1) F 3 / 29. RY*( 7)Cl 1 0.24 1.70 0.018 16. LP ( 1) F 3 / 63. BD*( 1)Cl 1 - F 2 0.07 1.01 0.008 16. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 7.03 0.93 0.084 17. LP ( 2) F 3 / 27. RY*( 5)Cl 1 0.78 1.10 0.026 17. LP ( 2) F 3 / 28. RY*( 6)Cl 1 0.27 0.77 0.013 18. LP ( 3) F 3 / 23. RY*( 1)Cl 1 0.10 1.20 0.010 18. LP ( 3) F 3 / 24. RY*( 2)Cl 1 0.20 0.93 0.012 18. LP ( 3) F 3 / 25. RY*( 3)Cl 1 0.86 1.14 0.028 18. LP ( 3) F 3 / 34. RY*( 2) F 2 0.10 1.85 0.013 18. LP ( 3) F 3 / 63. BD*( 1)Cl 1 - F 2 4.76 0.20 0.028 18. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 1.47 0.13 0.014 19. LP ( 4) F 3 / 23. RY*( 1)Cl 1 4.07 1.21 0.073 19. LP ( 4) F 3 / 24. RY*( 2)Cl 1 1.14 0.94 0.034 19. LP ( 4) F 3 / 25. RY*( 3)Cl 1 0.20 1.15 0.016 19. LP ( 4) F 3 / 31. RY*( 9)Cl 1 0.08 0.95 0.009 19. LP ( 4) F 3 / 63. BD*( 1)Cl 1 - F 2 1.80 0.21 0.019 19. LP ( 4) F 3 / 64. BD*( 1)Cl 1 - F 4 132.35 0.14 0.120 within unit 2 9. CR ( 1) F 3 / 19. LP ( 4) F 3 0.80 24.19 0.238 16. LP ( 1) F 3 / 19. LP ( 4) F 3 8.50 0.79 0.141 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2Cl) 1. BD ( 1)Cl 1 - F 2 1.99812 -0.78147 19(r),43(r),46(r) 2. BD ( 1)Cl 1 - F 4 1.99721 -0.53520 19(r),64(g),43(r) 3. CR ( 1)Cl 1 2.00000 -101.26015 4. CR ( 2)Cl 1 1.99998 -10.17904 19(r) 5. CR ( 3)Cl 1 2.00000 -7.44114 6. CR ( 4)Cl 1 1.99999 -7.45600 19(r) 7. CR ( 5)Cl 1 1.99999 -7.45824 8. CR ( 1) F 2 1.99999 -24.66923 10. CR ( 1) F 4 2.00000 -24.57636 11. LP ( 1)Cl 1 1.99962 -0.94833 19(r),64(g),43(r) 12. LP ( 2)Cl 1 1.99957 -0.45895 45(r) 13. LP ( 1) F 2 1.99955 -1.27388 14. LP ( 2) F 2 1.99680 -0.49127 26(v) 15. LP ( 3) F 2 1.95199 -0.48914 64(v),25(v),19(r),44(r) 20. LP ( 1) F 4 1.99975 -1.18227 19(r) 21. LP ( 2) F 4 1.99811 -0.37704 27(v) 22. LP ( 3) F 4 1.93216 -0.37914 63(v),25(v),24(v),19(r) 23. RY*( 1)Cl 1 0.02720 0.81660 24. RY*( 2)Cl 1 0.00718 0.55352 25. RY*( 3)Cl 1 0.00627 0.75704 26. RY*( 4)Cl 1 0.00329 0.73150 27. RY*( 5)Cl 1 0.00234 0.72730 28. RY*( 6)Cl 1 0.00125 0.39283 29. RY*( 7)Cl 1 0.00047 0.51730 30. RY*( 8)Cl 1 0.00027 0.93728 31. RY*( 9)Cl 1 0.00001 0.55937 32. RY*( 10)Cl 1 0.00000 4.02824 33. RY*( 1) F 2 0.00115 1.71757 34. RY*( 2) F 2 0.00064 1.47204 35. RY*( 3) F 2 0.00031 1.74570 36. RY*( 4) F 2 0.00010 1.98402 37. RY*( 5) F 2 0.00009 1.51089 38. RY*( 6) F 2 0.00001 1.76677 39. RY*( 7) F 2 0.00001 1.16857 40. RY*( 8) F 2 0.00001 3.34567 41. RY*( 9) F 2 0.00000 1.80550 42. RY*( 10) F 2 0.00000 1.26895 53. RY*( 1) F 4 0.00065 1.55793 54. RY*( 2) F 4 0.00021 1.46700 55. RY*( 3) F 4 0.00007 1.84641 56. RY*( 4) F 4 0.00005 2.70865 57. RY*( 5) F 4 0.00003 1.22044 58. RY*( 6) F 4 0.00001 1.14006 59. RY*( 7) F 4 0.00001 1.85817 60. RY*( 8) F 4 0.00002 2.58191 61. RY*( 9) F 4 0.00000 1.86618 62. RY*( 10) F 4 0.00000 1.87312 63. BD*( 1)Cl 1 - F 2 0.14554 -0.17632 23(g),19(r) 64. BD*( 1)Cl 1 - F 4 0.53960 -0.25286 19(r),23(g),24(g),43(r) ------------------------------- Total Lewis 33.87283 ( 97.8711%) Valence non-Lewis 0.68513 ( 1.9796%) Rydberg non-Lewis 0.05165 ( 0.1492%) ------------------------------- Total unit 1 34.60961 (100.0000%) Charge unit 1 0.39039 Molecular unit 2 (F) 9. CR ( 1) F 3 2.00000 -24.57636 19(g),64(r) 16. LP ( 1) F 3 1.99975 -1.18227 19(g),64(r),23(r),29(r) 63(r),24(r) 17. LP ( 2) F 3 1.99811 -0.37704 27(r),28(r) 18. LP ( 3) F 3 1.93216 -0.37915 19(g),63(r),64(r),25(r) 24(r),34(r),23(r) 19. LP ( 4) F 3 1.45938 -0.38883 64(r),23(r),63(r),24(r) 25(r),31(r) 43. RY*( 1) F 3 0.00059 1.55876 44. RY*( 2) F 3 0.00021 1.46744 45. RY*( 3) F 3 0.00007 1.84641 46. RY*( 4) F 3 0.00005 2.70393 47. RY*( 5) F 3 0.00003 1.22044 48. RY*( 6) F 3 0.00000 1.14135 49. RY*( 7) F 3 0.00001 1.85666 50. RY*( 8) F 3 0.00001 2.58556 51. RY*( 9) F 3 0.00000 1.86618 52. RY*( 10) F 3 0.00000 1.87302 ------------------------------- Total Lewis 9.38940 ( 99.9895%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00099 ( 0.0105%) ------------------------------- Total unit 2 9.39039 (100.0000%) Charge unit 2 -0.39039 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 0.000000000 0.010771651 0.000000000 2 9 0.000000000 -0.027498197 0.000000000 3 9 0.050158520 0.008363273 0.000000000 4 9 -0.050158520 0.008363273 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.050158520 RMS 0.022442189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050665496 RMS 0.027539195 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37522 R2 0.00000 0.15545 R3 0.00000 0.00000 0.15545 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00230 A4 0.00000 0.00230 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.08487 0.15545 0.15545 0.25000 Eigenvalues --- 0.37522 RFO step: Lambda=-3.09365988D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.11276989 RMS(Int)= 0.00217464 Iteration 2 RMS(Cart)= 0.00283633 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18766 -0.02750 0.00000 -0.04991 -0.04991 3.13775 R2 3.75638 -0.05067 0.00000 -0.20041 -0.20041 3.55596 R3 3.75638 -0.05067 0.00000 -0.20041 -0.20041 3.55596 A1 1.65058 -0.00543 0.00000 -0.03459 -0.03459 1.61599 A2 1.65058 -0.00543 0.00000 -0.03459 -0.03459 1.61599 A3 3.30115 -0.01087 0.00000 -0.06918 -0.06918 3.23197 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.050665 0.000450 NO RMS Force 0.027539 0.000300 NO Maximum Displacement 0.192094 0.001800 NO RMS Displacement 0.112826 0.001200 NO Predicted change in Energy=-1.579257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.310103 0.000000 2 9 0 0.000000 1.350321 0.000000 3 9 0 -1.879814 -0.395110 0.000000 4 9 0 1.879814 -0.395110 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.660424 0.000000 3 F 1.881736 2.565196 0.000000 4 F 1.881736 2.565196 3.759629 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.304856 2 9 0 0.000000 0.000000 -1.355567 3 9 0 0.000000 1.879814 0.389864 4 9 0 0.000000 -1.879814 0.389864 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5028563 3.7639178 2.8359499 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 179.6338325584 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 8.71D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.449439271 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0048 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 0.000000000 -0.000101112 0.000000000 2 9 0.000000000 -0.014137235 0.000000000 3 9 0.039469452 0.007119173 0.000000000 4 9 -0.039469452 0.007119173 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039469452 RMS 0.016874320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039750765 RMS 0.021211707 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-1.58D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.31D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38697 R2 -0.01157 0.11080 R3 -0.01157 -0.04465 0.11080 A1 -0.01397 -0.02118 -0.02118 0.24483 A2 -0.01397 -0.02118 -0.02118 -0.00517 0.24483 A3 -0.00507 -0.00432 -0.00432 0.00022 0.00022 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00294 A4 0.00000 0.00230 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04217 0.10464 0.15545 0.25000 Eigenvalues --- 0.38845 RFO step: Lambda=-1.21135086D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.48389. Iteration 1 RMS(Cart)= 0.01624824 RMS(Int)= 0.16954617 Iteration 2 RMS(Cart)= 0.00189289 RMS(Int)= 0.16800637 Iteration 3 RMS(Cart)= 0.00186298 RMS(Int)= 0.16648561 Iteration 4 RMS(Cart)= 0.00183419 RMS(Int)= 0.16498323 Iteration 5 RMS(Cart)= 0.00180647 RMS(Int)= 0.16349857 Iteration 6 RMS(Cart)= 0.00177977 RMS(Int)= 0.16203102 Iteration 7 RMS(Cart)= 0.00175403 RMS(Int)= 0.16057998 Iteration 8 RMS(Cart)= 0.00172922 RMS(Int)= 0.15914490 Iteration 9 RMS(Cart)= 0.00170527 RMS(Int)= 0.15772524 Iteration 10 RMS(Cart)= 0.00168216 RMS(Int)= 0.15632050 Iteration 11 RMS(Cart)= 0.00165985 RMS(Int)= 0.15493019 Iteration 12 RMS(Cart)= 0.00163829 RMS(Int)= 0.15355385 Iteration 13 RMS(Cart)= 0.00161746 RMS(Int)= 0.15219103 Iteration 14 RMS(Cart)= 0.00159731 RMS(Int)= 0.15084131 Iteration 15 RMS(Cart)= 0.00157783 RMS(Int)= 0.14950428 Iteration 16 RMS(Cart)= 0.00155898 RMS(Int)= 0.14817956 Iteration 17 RMS(Cart)= 0.00154073 RMS(Int)= 0.14686678 Iteration 18 RMS(Cart)= 0.00152306 RMS(Int)= 0.14556557 Iteration 19 RMS(Cart)= 0.00150594 RMS(Int)= 0.14427560 Iteration 20 RMS(Cart)= 0.00148936 RMS(Int)= 0.14299654 Iteration 21 RMS(Cart)= 0.00147328 RMS(Int)= 0.14172808 Iteration 22 RMS(Cart)= 0.00145769 RMS(Int)= 0.14046991 Iteration 23 RMS(Cart)= 0.00144257 RMS(Int)= 0.13922174 Iteration 24 RMS(Cart)= 0.00142790 RMS(Int)= 0.13798330 Iteration 25 RMS(Cart)= 0.00141367 RMS(Int)= 0.13675431 Iteration 26 RMS(Cart)= 0.00139984 RMS(Int)= 0.13553452 Iteration 27 RMS(Cart)= 0.00138642 RMS(Int)= 0.13432368 Iteration 28 RMS(Cart)= 0.00137339 RMS(Int)= 0.13312156 Iteration 29 RMS(Cart)= 0.00136072 RMS(Int)= 0.13192791 Iteration 30 RMS(Cart)= 0.00134841 RMS(Int)= 0.13074253 Iteration 31 RMS(Cart)= 0.00133644 RMS(Int)= 0.12956519 Iteration 32 RMS(Cart)= 0.00132481 RMS(Int)= 0.12839570 Iteration 33 RMS(Cart)= 0.00131349 RMS(Int)= 0.12723384 Iteration 34 RMS(Cart)= 0.00130248 RMS(Int)= 0.12607944 Iteration 35 RMS(Cart)= 0.00129176 RMS(Int)= 0.12493230 Iteration 36 RMS(Cart)= 0.00128134 RMS(Int)= 0.12379226 Iteration 37 RMS(Cart)= 0.00127119 RMS(Int)= 0.12265913 Iteration 38 RMS(Cart)= 0.00126131 RMS(Int)= 0.12153274 Iteration 39 RMS(Cart)= 0.00125168 RMS(Int)= 0.12041295 Iteration 40 RMS(Cart)= 0.00124231 RMS(Int)= 0.11929959 Iteration 41 RMS(Cart)= 0.00123317 RMS(Int)= 0.11819252 Iteration 42 RMS(Cart)= 0.00122427 RMS(Int)= 0.11709158 Iteration 43 RMS(Cart)= 0.00121559 RMS(Int)= 0.11599664 Iteration 44 RMS(Cart)= 0.00120714 RMS(Int)= 0.11490757 Iteration 45 RMS(Cart)= 0.00119889 RMS(Int)= 0.11382423 Iteration 46 RMS(Cart)= 0.00119085 RMS(Int)= 0.11274649 Iteration 47 RMS(Cart)= 0.00118301 RMS(Int)= 0.11167423 Iteration 48 RMS(Cart)= 0.00117535 RMS(Int)= 0.11060734 Iteration 49 RMS(Cart)= 0.00116789 RMS(Int)= 0.10954570 Iteration 50 RMS(Cart)= 0.00114845 RMS(Int)= 1.11600762 Iteration 51 RMS(Cart)= 0.11925472 RMS(Int)= 1.11050542 Iteration 52 RMS(Cart)= 0.01072230 RMS(Int)= 1.04069306 Iteration 53 RMS(Cart)= 0.01010750 RMS(Int)= 0.97159154 Iteration 54 RMS(Cart)= 0.01037440 RMS(Int)= 0.90335953 Iteration 55 RMS(Cart)= 0.01073939 RMS(Int)= 0.83606805 Iteration 56 RMS(Cart)= 0.01107720 RMS(Int)= 0.76984065 Iteration 57 RMS(Cart)= 0.01124377 RMS(Int)= 0.70507410 Iteration 58 RMS(Cart)= 0.01096627 RMS(Int)= 0.64334492 Iteration 59 RMS(Cart)= 0.00958319 RMS(Int)= 0.59047825 Iteration 60 RMS(Cart)= 0.00605766 RMS(Int)= 0.55987310 Iteration 61 RMS(Cart)= 0.00241734 RMS(Int)= 0.54914116 Iteration 62 RMS(Cart)= 0.00158819 RMS(Int)= 0.54218638 Iteration 63 RMS(Cart)= 0.00135282 RMS(Int)= 0.53620507 Iteration 64 RMS(Cart)= 0.00124536 RMS(Int)= 0.53061891 Iteration 65 RMS(Cart)= 0.00118364 RMS(Int)= 0.52522147 Iteration 66 RMS(Cart)= 0.00114346 RMS(Int)= 0.51991179 Iteration 67 RMS(Cart)= 0.00111538 RMS(Int)= 0.51462669 Iteration 68 RMS(Cart)= 0.00109499 RMS(Int)= 0.50931564 Iteration 69 RMS(Cart)= 0.00108020 RMS(Int)= 0.50392617 Iteration 70 RMS(Cart)= 0.00106987 RMS(Int)= 0.49838798 Iteration 71 RMS(Cart)= 0.00106376 RMS(Int)= 0.49258157 Iteration 72 RMS(Cart)= 0.00106250 RMS(Int)= 0.48624380 Iteration 73 RMS(Cart)= 0.00106855 RMS(Int)= 0.47850701 Iteration 74 RMS(Cart)= 0.00109154 RMS(Int)= 0.45890042 New curvilinear step failed, DQL= 3.13D+00 SP=-9.76D-01. ITry= 1 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01584668 RMS(Int)= 0.16697256 Iteration 2 RMS(Cart)= 0.00179630 RMS(Int)= 0.16549881 Iteration 3 RMS(Cart)= 0.00176997 RMS(Int)= 0.16404179 Iteration 4 RMS(Cart)= 0.00174459 RMS(Int)= 0.16260095 Iteration 5 RMS(Cart)= 0.00172011 RMS(Int)= 0.16117573 Iteration 6 RMS(Cart)= 0.00169648 RMS(Int)= 0.15976561 Iteration 7 RMS(Cart)= 0.00167367 RMS(Int)= 0.15837011 Iteration 8 RMS(Cart)= 0.00165165 RMS(Int)= 0.15698873 Iteration 9 RMS(Cart)= 0.00163036 RMS(Int)= 0.15562105 Iteration 10 RMS(Cart)= 0.00160979 RMS(Int)= 0.15426661 Iteration 11 RMS(Cart)= 0.00158989 RMS(Int)= 0.15292501 Iteration 12 RMS(Cart)= 0.00157065 RMS(Int)= 0.15159586 Iteration 13 RMS(Cart)= 0.00155202 RMS(Int)= 0.15027877 Iteration 14 RMS(Cart)= 0.00153398 RMS(Int)= 0.14897338 Iteration 15 RMS(Cart)= 0.00151652 RMS(Int)= 0.14767935 Iteration 16 RMS(Cart)= 0.00149960 RMS(Int)= 0.14639634 Iteration 17 RMS(Cart)= 0.00148320 RMS(Int)= 0.14512403 Iteration 18 RMS(Cart)= 0.00146730 RMS(Int)= 0.14386211 Iteration 19 RMS(Cart)= 0.00145189 RMS(Int)= 0.14261029 Iteration 20 RMS(Cart)= 0.00143693 RMS(Int)= 0.14136828 Iteration 21 RMS(Cart)= 0.00142242 RMS(Int)= 0.14013582 Iteration 22 RMS(Cart)= 0.00140833 RMS(Int)= 0.13891264 Iteration 23 RMS(Cart)= 0.00139466 RMS(Int)= 0.13769848 Iteration 24 RMS(Cart)= 0.00138137 RMS(Int)= 0.13649311 Iteration 25 RMS(Cart)= 0.00136847 RMS(Int)= 0.13529628 Iteration 26 RMS(Cart)= 0.00135593 RMS(Int)= 0.13410779 Iteration 27 RMS(Cart)= 0.00134374 RMS(Int)= 0.13292740 Iteration 28 RMS(Cart)= 0.00133190 RMS(Int)= 0.13175491 Iteration 29 RMS(Cart)= 0.00132037 RMS(Int)= 0.13059012 Iteration 30 RMS(Cart)= 0.00130917 RMS(Int)= 0.12943283 Iteration 31 RMS(Cart)= 0.00129826 RMS(Int)= 0.12828285 Iteration 32 RMS(Cart)= 0.00128765 RMS(Int)= 0.12714001 Iteration 33 RMS(Cart)= 0.00127732 RMS(Int)= 0.12600412 Iteration 34 RMS(Cart)= 0.00126727 RMS(Int)= 0.12487503 Iteration 35 RMS(Cart)= 0.00125747 RMS(Int)= 0.12375256 Iteration 36 RMS(Cart)= 0.00124794 RMS(Int)= 0.12263656 Iteration 37 RMS(Cart)= 0.00123865 RMS(Int)= 0.12152688 Iteration 38 RMS(Cart)= 0.00122959 RMS(Int)= 0.12042336 Iteration 39 RMS(Cart)= 0.00122077 RMS(Int)= 0.11932587 Iteration 40 RMS(Cart)= 0.00121217 RMS(Int)= 0.11823427 Iteration 41 RMS(Cart)= 0.00120379 RMS(Int)= 0.11714842 Iteration 42 RMS(Cart)= 0.00119562 RMS(Int)= 0.11606820 Iteration 43 RMS(Cart)= 0.00118764 RMS(Int)= 0.11499347 Iteration 44 RMS(Cart)= 0.00117987 RMS(Int)= 0.11392413 Iteration 45 RMS(Cart)= 0.00117228 RMS(Int)= 0.11286005 Iteration 46 RMS(Cart)= 0.00116488 RMS(Int)= 0.11180111 Iteration 47 RMS(Cart)= 0.00115765 RMS(Int)= 0.11074722 Iteration 48 RMS(Cart)= 0.00115060 RMS(Int)= 0.10969826 Iteration 49 RMS(Cart)= 0.00114372 RMS(Int)= 0.10865412 Iteration 50 RMS(Cart)= 0.00111720 RMS(Int)= 0.10763387 Iteration 51 RMS(Cart)= 0.00108631 RMS(Int)= 0.10664180 Iteration 52 RMS(Cart)= 0.00105681 RMS(Int)= 0.10567665 Iteration 53 RMS(Cart)= 0.00102863 RMS(Int)= 0.10473721 Iteration 54 RMS(Cart)= 0.00100167 RMS(Int)= 0.10382237 Iteration 55 RMS(Cart)= 0.00097587 RMS(Int)= 0.10293107 Iteration 56 RMS(Cart)= 0.00095116 RMS(Int)= 1.11540005 Iteration 57 RMS(Cart)= 0.11173439 RMS(Int)= 1.11056079 Iteration 58 RMS(Cart)= 0.00969846 RMS(Int)= 1.04059871 Iteration 59 RMS(Cart)= 0.00923171 RMS(Int)= 0.97122969 Iteration 60 RMS(Cart)= 0.00950197 RMS(Int)= 0.90259011 Iteration 61 RMS(Cart)= 0.00986386 RMS(Int)= 0.83475493 Iteration 62 RMS(Cart)= 0.01019932 RMS(Int)= 0.76787693 Iteration 63 RMS(Cart)= 0.01036199 RMS(Int)= 0.70244811 Iteration 64 RMS(Cart)= 0.01007362 RMS(Int)= 0.64031002 Iteration 65 RMS(Cart)= 0.00869138 RMS(Int)= 0.58790941 Iteration 66 RMS(Cart)= 0.00532485 RMS(Int)= 0.55874380 Iteration 67 RMS(Cart)= 0.00215447 RMS(Int)= 0.54830523 Iteration 68 RMS(Cart)= 0.00145195 RMS(Int)= 0.54135072 Iteration 69 RMS(Cart)= 0.00124339 RMS(Int)= 0.53533665 Iteration 70 RMS(Cart)= 0.00114620 RMS(Int)= 0.52971216 Iteration 71 RMS(Cart)= 0.00108971 RMS(Int)= 0.52427619 Iteration 72 RMS(Cart)= 0.00105260 RMS(Int)= 0.51892888 Iteration 73 RMS(Cart)= 0.00102646 RMS(Int)= 0.51360699 Iteration 74 RMS(Cart)= 0.00100755 RMS(Int)= 0.50825922 Iteration 75 RMS(Cart)= 0.00099332 RMS(Int)= 0.50283160 Iteration 76 RMS(Cart)= 0.00098348 RMS(Int)= 0.49725060 Iteration 77 RMS(Cart)= 0.00097757 RMS(Int)= 0.49138925 Iteration 78 RMS(Cart)= 0.00097624 RMS(Int)= 0.48496136 Iteration 79 RMS(Cart)= 0.00098199 RMS(Int)= 0.47697790 Iteration 80 RMS(Cart)= 0.00100487 RMS(Int)= 0.45092501 New curvilinear step failed, DQL= 3.13D+00 SP=-9.77D-01. ITry= 2 IFail=1 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01545285 RMS(Int)= 0.16444730 Iteration 2 RMS(Cart)= 0.00170580 RMS(Int)= 0.16303530 Iteration 3 RMS(Cart)= 0.00168267 RMS(Int)= 0.16163797 Iteration 4 RMS(Cart)= 0.00166034 RMS(Int)= 0.16025484 Iteration 5 RMS(Cart)= 0.00163876 RMS(Int)= 0.15888546 Iteration 6 RMS(Cart)= 0.00161790 RMS(Int)= 0.15752939 Iteration 7 RMS(Cart)= 0.00159774 RMS(Int)= 0.15618621 Iteration 8 RMS(Cart)= 0.00157823 RMS(Int)= 0.15485552 Iteration 9 RMS(Cart)= 0.00155935 RMS(Int)= 0.15353694 Iteration 10 RMS(Cart)= 0.00154108 RMS(Int)= 0.15223011 Iteration 11 RMS(Cart)= 0.00152339 RMS(Int)= 0.15093468 Iteration 12 RMS(Cart)= 0.00150625 RMS(Int)= 0.14965030 Iteration 13 RMS(Cart)= 0.00148964 RMS(Int)= 0.14837666 Iteration 14 RMS(Cart)= 0.00147354 RMS(Int)= 0.14711344 Iteration 15 RMS(Cart)= 0.00145793 RMS(Int)= 0.14586035 Iteration 16 RMS(Cart)= 0.00144278 RMS(Int)= 0.14461711 Iteration 17 RMS(Cart)= 0.00142809 RMS(Int)= 0.14338343 Iteration 18 RMS(Cart)= 0.00141383 RMS(Int)= 0.14215905 Iteration 19 RMS(Cart)= 0.00139998 RMS(Int)= 0.14094372 Iteration 20 RMS(Cart)= 0.00138654 RMS(Int)= 0.13973720 Iteration 21 RMS(Cart)= 0.00137348 RMS(Int)= 0.13853924 Iteration 22 RMS(Cart)= 0.00136079 RMS(Int)= 0.13734963 Iteration 23 RMS(Cart)= 0.00134846 RMS(Int)= 0.13616813 Iteration 24 RMS(Cart)= 0.00133647 RMS(Int)= 0.13499455 Iteration 25 RMS(Cart)= 0.00132481 RMS(Int)= 0.13382868 Iteration 26 RMS(Cart)= 0.00131347 RMS(Int)= 0.13267032 Iteration 27 RMS(Cart)= 0.00130244 RMS(Int)= 0.13151928 Iteration 28 RMS(Cart)= 0.00129170 RMS(Int)= 0.13037538 Iteration 29 RMS(Cart)= 0.00128126 RMS(Int)= 0.12923844 Iteration 30 RMS(Cart)= 0.00127109 RMS(Int)= 0.12810830 Iteration 31 RMS(Cart)= 0.00126119 RMS(Int)= 0.12698478 Iteration 32 RMS(Cart)= 0.00125154 RMS(Int)= 0.12586773 Iteration 33 RMS(Cart)= 0.00124215 RMS(Int)= 0.12475700 Iteration 34 RMS(Cart)= 0.00123299 RMS(Int)= 0.12365243 Iteration 35 RMS(Cart)= 0.00122407 RMS(Int)= 0.12255389 Iteration 36 RMS(Cart)= 0.00121538 RMS(Int)= 0.12146123 Iteration 37 RMS(Cart)= 0.00120691 RMS(Int)= 0.12037432 Iteration 38 RMS(Cart)= 0.00119864 RMS(Int)= 0.11929302 Iteration 39 RMS(Cart)= 0.00119059 RMS(Int)= 0.11821722 Iteration 40 RMS(Cart)= 0.00118273 RMS(Int)= 0.11714679 Iteration 41 RMS(Cart)= 0.00117506 RMS(Int)= 0.11608161 Iteration 42 RMS(Cart)= 0.00116758 RMS(Int)= 0.11502156 Iteration 43 RMS(Cart)= 0.00116028 RMS(Int)= 0.11396655 Iteration 44 RMS(Cart)= 0.00115315 RMS(Int)= 0.11291645 Iteration 45 RMS(Cart)= 0.00114620 RMS(Int)= 0.11187116 Iteration 46 RMS(Cart)= 0.00113941 RMS(Int)= 0.11083059 Iteration 47 RMS(Cart)= 0.00113278 RMS(Int)= 0.10979463 Iteration 48 RMS(Cart)= 0.00112630 RMS(Int)= 0.10876320 Iteration 49 RMS(Cart)= 0.00111671 RMS(Int)= 0.10773936 Iteration 50 RMS(Cart)= 0.00108575 RMS(Int)= 0.10674388 Iteration 51 RMS(Cart)= 0.00105619 RMS(Int)= 0.10577548 Iteration 52 RMS(Cart)= 0.00102795 RMS(Int)= 0.10483295 Iteration 53 RMS(Cart)= 0.00100094 RMS(Int)= 0.10391516 Iteration 54 RMS(Cart)= 0.00097510 RMS(Int)= 0.10302104 Iteration 55 RMS(Cart)= 0.00095035 RMS(Int)= 0.10214960 Iteration 56 RMS(Cart)= 0.00092663 RMS(Int)= 0.10129989 Iteration 57 RMS(Cart)= 0.00090388 RMS(Int)= 0.10047103 Iteration 58 RMS(Cart)= 0.00088204 RMS(Int)= 0.09966217 Iteration 59 RMS(Cart)= 0.00086107 RMS(Int)= 0.09887252 Iteration 60 RMS(Cart)= 0.00084092 RMS(Int)= 0.09810134 Iteration 61 RMS(Cart)= 0.00082154 RMS(Int)= 0.09734792 Iteration 62 RMS(Cart)= 0.00080290 RMS(Int)= 0.09661158 Iteration 63 RMS(Cart)= 0.00078495 RMS(Int)= 0.09589169 Iteration 64 RMS(Cart)= 0.00076765 RMS(Int)= 1.11479202 Iteration 65 RMS(Cart)= 0.10378032 RMS(Int)= 1.11050440 Iteration 66 RMS(Cart)= 0.00868632 RMS(Int)= 1.04040485 Iteration 67 RMS(Cart)= 0.00835016 RMS(Int)= 0.97079259 Iteration 68 RMS(Cart)= 0.00861730 RMS(Int)= 0.90178083 Iteration 69 RMS(Cart)= 0.00896911 RMS(Int)= 0.83344764 Iteration 70 RMS(Cart)= 0.00929587 RMS(Int)= 0.76597357 Iteration 71 RMS(Cart)= 0.00945143 RMS(Int)= 0.69994409 Iteration 72 RMS(Cart)= 0.00915820 RMS(Int)= 0.63746582 Iteration 73 RMS(Cart)= 0.00780188 RMS(Int)= 0.58558596 Iteration 74 RMS(Cart)= 0.00464172 RMS(Int)= 0.55774749 Iteration 75 RMS(Cart)= 0.00191153 RMS(Int)= 0.54753827 Iteration 76 RMS(Cart)= 0.00131567 RMS(Int)= 0.54057930 Iteration 77 RMS(Cart)= 0.00113175 RMS(Int)= 0.53453350 Iteration 78 RMS(Cart)= 0.00104449 RMS(Int)= 0.52887292 Iteration 79 RMS(Cart)= 0.00099321 RMS(Int)= 0.52340079 Iteration 80 RMS(Cart)= 0.00095926 RMS(Int)= 0.51801825 Iteration 81 RMS(Cart)= 0.00093519 RMS(Int)= 0.51266192 Iteration 82 RMS(Cart)= 0.00091751 RMS(Int)= 0.50727974 Iteration 83 RMS(Cart)= 0.00090442 RMS(Int)= 0.50181612 Iteration 84 RMS(Cart)= 0.00089515 RMS(Int)= 0.49619438 Iteration 85 RMS(Cart)= 0.00088953 RMS(Int)= 0.49027989 Iteration 86 RMS(Cart)= 0.00088820 RMS(Int)= 0.48376252 Iteration 87 RMS(Cart)= 0.00089363 RMS(Int)= 0.47551844 Iteration 88 RMS(Cart)= 0.00091621 RMS(Int)= 0.43564145 New curvilinear step failed, DQL= 3.13D+00 SP=-9.76D-01. ITry= 3 IFail=1 DXMaxC= 3.13D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01506733 RMS(Int)= 0.16197267 Iteration 2 RMS(Cart)= 0.00162119 RMS(Int)= 0.16061822 Iteration 3 RMS(Cart)= 0.00160091 RMS(Int)= 0.15927661 Iteration 4 RMS(Cart)= 0.00158130 RMS(Int)= 0.15794746 Iteration 5 RMS(Cart)= 0.00156232 RMS(Int)= 0.15663038 Iteration 6 RMS(Cart)= 0.00154395 RMS(Int)= 0.15532499 Iteration 7 RMS(Cart)= 0.00152616 RMS(Int)= 0.15403097 Iteration 8 RMS(Cart)= 0.00150893 RMS(Int)= 0.15274795 Iteration 9 RMS(Cart)= 0.00149223 RMS(Int)= 0.15147563 Iteration 10 RMS(Cart)= 0.00147604 RMS(Int)= 0.15021370 Iteration 11 RMS(Cart)= 0.00146035 RMS(Int)= 0.14896186 Iteration 12 RMS(Cart)= 0.00144513 RMS(Int)= 0.14771981 Iteration 13 RMS(Cart)= 0.00143035 RMS(Int)= 0.14648730 Iteration 14 RMS(Cart)= 0.00141602 RMS(Int)= 0.14526405 Iteration 15 RMS(Cart)= 0.00140210 RMS(Int)= 0.14404981 Iteration 16 RMS(Cart)= 0.00138859 RMS(Int)= 0.14284434 Iteration 17 RMS(Cart)= 0.00137546 RMS(Int)= 0.14164740 Iteration 18 RMS(Cart)= 0.00136271 RMS(Int)= 0.14045876 Iteration 19 RMS(Cart)= 0.00135031 RMS(Int)= 0.13927820 Iteration 20 RMS(Cart)= 0.00133826 RMS(Int)= 0.13810553 Iteration 21 RMS(Cart)= 0.00132654 RMS(Int)= 0.13694052 Iteration 22 RMS(Cart)= 0.00131515 RMS(Int)= 0.13578299 Iteration 23 RMS(Cart)= 0.00130406 RMS(Int)= 0.13463274 Iteration 24 RMS(Cart)= 0.00129327 RMS(Int)= 0.13348960 Iteration 25 RMS(Cart)= 0.00128277 RMS(Int)= 0.13235338 Iteration 26 RMS(Cart)= 0.00127255 RMS(Int)= 0.13122392 Iteration 27 RMS(Cart)= 0.00126260 RMS(Int)= 0.13010106 Iteration 28 RMS(Cart)= 0.00125291 RMS(Int)= 0.12898462 Iteration 29 RMS(Cart)= 0.00124347 RMS(Int)= 0.12787447 Iteration 30 RMS(Cart)= 0.00123427 RMS(Int)= 0.12677045 Iteration 31 RMS(Cart)= 0.00122531 RMS(Int)= 0.12567241 Iteration 32 RMS(Cart)= 0.00121657 RMS(Int)= 0.12458022 Iteration 33 RMS(Cart)= 0.00120806 RMS(Int)= 0.12349374 Iteration 34 RMS(Cart)= 0.00119976 RMS(Int)= 0.12241285 Iteration 35 RMS(Cart)= 0.00119166 RMS(Int)= 0.12133741 Iteration 36 RMS(Cart)= 0.00118376 RMS(Int)= 0.12026730 Iteration 37 RMS(Cart)= 0.00117606 RMS(Int)= 0.11920241 Iteration 38 RMS(Cart)= 0.00116854 RMS(Int)= 0.11814262 Iteration 39 RMS(Cart)= 0.00116121 RMS(Int)= 0.11708782 Iteration 40 RMS(Cart)= 0.00115405 RMS(Int)= 0.11603790 Iteration 41 RMS(Cart)= 0.00114706 RMS(Int)= 0.11499275 Iteration 42 RMS(Cart)= 0.00114024 RMS(Int)= 0.11395228 Iteration 43 RMS(Cart)= 0.00113358 RMS(Int)= 0.11291639 Iteration 44 RMS(Cart)= 0.00112708 RMS(Int)= 0.11188498 Iteration 45 RMS(Cart)= 0.00112072 RMS(Int)= 0.11085796 Iteration 46 RMS(Cart)= 0.00111452 RMS(Int)= 0.10983524 Iteration 47 RMS(Cart)= 0.00110846 RMS(Int)= 0.10881674 Iteration 48 RMS(Cart)= 0.00110253 RMS(Int)= 0.10780236 Iteration 49 RMS(Cart)= 0.00108378 RMS(Int)= 0.10680461 Iteration 50 RMS(Cart)= 0.00105422 RMS(Int)= 0.10583406 Iteration 51 RMS(Cart)= 0.00102598 RMS(Int)= 0.10488947 Iteration 52 RMS(Cart)= 0.00099898 RMS(Int)= 0.10396973 Iteration 53 RMS(Cart)= 0.00097314 RMS(Int)= 0.10307376 Iteration 54 RMS(Cart)= 0.00094840 RMS(Int)= 0.10220055 Iteration 55 RMS(Cart)= 0.00092468 RMS(Int)= 0.10134915 Iteration 56 RMS(Cart)= 0.00090194 RMS(Int)= 0.10051867 Iteration 57 RMS(Cart)= 0.00088012 RMS(Int)= 0.09970827 Iteration 58 RMS(Cart)= 0.00085916 RMS(Int)= 0.09891715 Iteration 59 RMS(Cart)= 0.00083902 RMS(Int)= 0.09814456 Iteration 60 RMS(Cart)= 0.00081966 RMS(Int)= 0.09738978 Iteration 61 RMS(Cart)= 0.00080103 RMS(Int)= 0.09665215 Iteration 62 RMS(Cart)= 0.00078309 RMS(Int)= 0.09593102 Iteration 63 RMS(Cart)= 0.00076581 RMS(Int)= 0.09522578 Iteration 64 RMS(Cart)= 0.00074916 RMS(Int)= 0.09453587 Iteration 65 RMS(Cart)= 0.00073311 RMS(Int)= 0.09386073 Iteration 66 RMS(Cart)= 0.00071762 RMS(Int)= 0.09319984 Iteration 67 RMS(Cart)= 0.00070266 RMS(Int)= 0.09255272 Iteration 68 RMS(Cart)= 0.00068822 RMS(Int)= 0.09191888 Iteration 69 RMS(Cart)= 0.00067427 RMS(Int)= 0.09129788 Iteration 70 RMS(Cart)= 0.00066078 RMS(Int)= 0.09068929 Iteration 71 RMS(Cart)= 0.00064774 RMS(Int)= 0.09009271 Iteration 72 RMS(Cart)= 0.00063512 RMS(Int)= 0.08950774 Iteration 73 RMS(Cart)= 0.00062290 RMS(Int)= 0.08893402 Iteration 74 RMS(Cart)= 0.00061107 RMS(Int)= 0.08837118 Iteration 75 RMS(Cart)= 0.00059961 RMS(Int)= 1.11418702 Iteration 76 RMS(Cart)= 0.09533841 RMS(Int)= 1.11030494 Iteration 77 RMS(Cart)= 0.00768767 RMS(Int)= 1.04008048 Iteration 78 RMS(Cart)= 0.00746400 RMS(Int)= 0.97024931 Iteration 79 RMS(Cart)= 0.00772193 RMS(Int)= 0.90090129 Iteration 80 RMS(Cart)= 0.00805685 RMS(Int)= 0.83211701 Iteration 81 RMS(Cart)= 0.00836929 RMS(Int)= 0.76410362 Iteration 82 RMS(Cart)= 0.00851466 RMS(Int)= 0.69753760 Iteration 83 RMS(Cart)= 0.00822278 RMS(Int)= 0.63478855 Iteration 84 RMS(Cart)= 0.00691734 RMS(Int)= 0.58347875 Iteration 85 RMS(Cart)= 0.00400431 RMS(Int)= 0.55686127 Iteration 86 RMS(Cart)= 0.00168255 RMS(Int)= 0.54683600 Iteration 87 RMS(Cart)= 0.00117881 RMS(Int)= 0.53986993 Iteration 88 RMS(Cart)= 0.00101791 RMS(Int)= 0.53379408 Iteration 89 RMS(Cart)= 0.00094035 RMS(Int)= 0.52809977 Iteration 90 RMS(Cart)= 0.00089432 RMS(Int)= 0.52259405 Iteration 91 RMS(Cart)= 0.00086363 RMS(Int)= 0.51717880 Iteration 92 RMS(Cart)= 0.00084174 RMS(Int)= 0.51179042 Iteration 93 RMS(Cart)= 0.00082558 RMS(Int)= 0.50637606 Iteration 94 RMS(Cart)= 0.00081354 RMS(Int)= 0.50087856 Iteration 95 RMS(Cart)= 0.00080506 RMS(Int)= 0.49521791 Iteration 96 RMS(Cart)= 0.00079973 RMS(Int)= 0.48925192 Iteration 97 RMS(Cart)= 0.00079846 RMS(Int)= 0.48264531 Iteration 98 RMS(Cart)= 0.00080357 RMS(Int)= 0.47412393 Iteration 99 RMS(Cart)= 0.00082562 RMS(Int)= 0.38347649 New curvilinear step failed, DQL= 3.13D+00 SP=-9.65D-01. ITry= 4 IFail=1 DXMaxC= 3.11D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01469080 RMS(Int)= 0.15955099 Iteration 2 RMS(Cart)= 0.00154227 RMS(Int)= 0.15825003 Iteration 3 RMS(Cart)= 0.00152453 RMS(Int)= 0.15696029 Iteration 4 RMS(Cart)= 0.00150735 RMS(Int)= 0.15568144 Iteration 5 RMS(Cart)= 0.00149069 RMS(Int)= 0.15441317 Iteration 6 RMS(Cart)= 0.00147454 RMS(Int)= 0.15315517 Iteration 7 RMS(Cart)= 0.00145889 RMS(Int)= 0.15190715 Iteration 8 RMS(Cart)= 0.00144370 RMS(Int)= 0.15066882 Iteration 9 RMS(Cart)= 0.00142897 RMS(Int)= 0.14943991 Iteration 10 RMS(Cart)= 0.00141466 RMS(Int)= 0.14822016 Iteration 11 RMS(Cart)= 0.00140078 RMS(Int)= 0.14700933 Iteration 12 RMS(Cart)= 0.00138729 RMS(Int)= 0.14580716 Iteration 13 RMS(Cart)= 0.00137419 RMS(Int)= 0.14461343 Iteration 14 RMS(Cart)= 0.00136147 RMS(Int)= 0.14342791 Iteration 15 RMS(Cart)= 0.00134910 RMS(Int)= 0.14225039 Iteration 16 RMS(Cart)= 0.00133707 RMS(Int)= 0.14108065 Iteration 17 RMS(Cart)= 0.00132538 RMS(Int)= 0.13991850 Iteration 18 RMS(Cart)= 0.00131400 RMS(Int)= 0.13876374 Iteration 19 RMS(Cart)= 0.00130294 RMS(Int)= 0.13761618 Iteration 20 RMS(Cart)= 0.00129217 RMS(Int)= 0.13647565 Iteration 21 RMS(Cart)= 0.00128169 RMS(Int)= 0.13534197 Iteration 22 RMS(Cart)= 0.00127149 RMS(Int)= 0.13421497 Iteration 23 RMS(Cart)= 0.00126155 RMS(Int)= 0.13309448 Iteration 24 RMS(Cart)= 0.00125188 RMS(Int)= 0.13198036 Iteration 25 RMS(Cart)= 0.00124246 RMS(Int)= 0.13087244 Iteration 26 RMS(Cart)= 0.00123327 RMS(Int)= 0.12977058 Iteration 27 RMS(Cart)= 0.00122433 RMS(Int)= 0.12867464 Iteration 28 RMS(Cart)= 0.00121560 RMS(Int)= 0.12758447 Iteration 29 RMS(Cart)= 0.00120710 RMS(Int)= 0.12649995 Iteration 30 RMS(Cart)= 0.00119881 RMS(Int)= 0.12542095 Iteration 31 RMS(Cart)= 0.00119073 RMS(Int)= 0.12434733 Iteration 32 RMS(Cart)= 0.00118285 RMS(Int)= 0.12327899 Iteration 33 RMS(Cart)= 0.00117515 RMS(Int)= 0.12221579 Iteration 34 RMS(Cart)= 0.00116765 RMS(Int)= 0.12115764 Iteration 35 RMS(Cart)= 0.00116033 RMS(Int)= 0.12010441 Iteration 36 RMS(Cart)= 0.00115318 RMS(Int)= 0.11905599 Iteration 37 RMS(Cart)= 0.00114620 RMS(Int)= 0.11801230 Iteration 38 RMS(Cart)= 0.00113939 RMS(Int)= 0.11697322 Iteration 39 RMS(Cart)= 0.00113274 RMS(Int)= 0.11593865 Iteration 40 RMS(Cart)= 0.00112624 RMS(Int)= 0.11490851 Iteration 41 RMS(Cart)= 0.00111990 RMS(Int)= 0.11388270 Iteration 42 RMS(Cart)= 0.00111370 RMS(Int)= 0.11286112 Iteration 43 RMS(Cart)= 0.00110765 RMS(Int)= 0.11184371 Iteration 44 RMS(Cart)= 0.00110173 RMS(Int)= 0.11083036 Iteration 45 RMS(Cart)= 0.00109595 RMS(Int)= 0.10982100 Iteration 46 RMS(Cart)= 0.00109030 RMS(Int)= 0.10881555 Iteration 47 RMS(Cart)= 0.00108478 RMS(Int)= 0.10781394 Iteration 48 RMS(Cart)= 0.00107938 RMS(Int)= 0.10681608 Iteration 49 RMS(Cart)= 0.00105069 RMS(Int)= 0.10584468 Iteration 50 RMS(Cart)= 0.00102252 RMS(Int)= 0.10489931 Iteration 51 RMS(Cart)= 0.00099558 RMS(Int)= 0.10397882 Iteration 52 RMS(Cart)= 0.00096981 RMS(Int)= 0.10308214 Iteration 53 RMS(Cart)= 0.00094512 RMS(Int)= 0.10220825 Iteration 54 RMS(Cart)= 0.00092147 RMS(Int)= 0.10135622 Iteration 55 RMS(Cart)= 0.00089879 RMS(Int)= 0.10052514 Iteration 56 RMS(Cart)= 0.00087702 RMS(Int)= 0.09971418 Iteration 57 RMS(Cart)= 0.00085612 RMS(Int)= 0.09892252 Iteration 58 RMS(Cart)= 0.00083604 RMS(Int)= 0.09814942 Iteration 59 RMS(Cart)= 0.00081673 RMS(Int)= 0.09739416 Iteration 60 RMS(Cart)= 0.00079815 RMS(Int)= 0.09665607 Iteration 61 RMS(Cart)= 0.00078026 RMS(Int)= 0.09593450 Iteration 62 RMS(Cart)= 0.00076303 RMS(Int)= 0.09522885 Iteration 63 RMS(Cart)= 0.00074643 RMS(Int)= 0.09453854 Iteration 64 RMS(Cart)= 0.00073042 RMS(Int)= 0.09386303 Iteration 65 RMS(Cart)= 0.00071498 RMS(Int)= 0.09320178 Iteration 66 RMS(Cart)= 0.00070007 RMS(Int)= 0.09255432 Iteration 67 RMS(Cart)= 0.00068567 RMS(Int)= 0.09192015 Iteration 68 RMS(Cart)= 0.00067176 RMS(Int)= 0.09129885 Iteration 69 RMS(Cart)= 0.00065832 RMS(Int)= 0.09068997 Iteration 70 RMS(Cart)= 0.00064531 RMS(Int)= 0.09009310 Iteration 71 RMS(Cart)= 0.00063273 RMS(Int)= 0.08950787 Iteration 72 RMS(Cart)= 0.00062055 RMS(Int)= 0.08893389 Iteration 73 RMS(Cart)= 0.00060876 RMS(Int)= 0.08837081 Iteration 74 RMS(Cart)= 0.00059734 RMS(Int)= 0.08781828 Iteration 75 RMS(Cart)= 0.00058627 RMS(Int)= 0.08727599 Iteration 76 RMS(Cart)= 0.00057554 RMS(Int)= 0.08674362 Iteration 77 RMS(Cart)= 0.00056513 RMS(Int)= 0.08622086 Iteration 78 RMS(Cart)= 0.00055503 RMS(Int)= 0.08570745 Iteration 79 RMS(Cart)= 0.00054522 RMS(Int)= 0.08520309 Iteration 80 RMS(Cart)= 0.00053571 RMS(Int)= 0.08470753 Iteration 81 RMS(Cart)= 0.00052646 RMS(Int)= 0.08422052 Iteration 82 RMS(Cart)= 0.00051748 RMS(Int)= 0.08374180 Iteration 83 RMS(Cart)= 0.00050876 RMS(Int)= 0.08327116 Iteration 84 RMS(Cart)= 0.00050027 RMS(Int)= 0.08280835 Iteration 85 RMS(Cart)= 0.00049202 RMS(Int)= 0.08235318 Iteration 86 RMS(Cart)= 0.00048399 RMS(Int)= 0.08190543 Iteration 87 RMS(Cart)= 0.00047618 RMS(Int)= 0.08146490 Iteration 88 RMS(Cart)= 0.00046857 RMS(Int)= 0.08103140 Iteration 89 RMS(Cart)= 0.00046117 RMS(Int)= 1.11364163 Iteration 90 RMS(Cart)= 0.08712194 RMS(Int)= 1.11053369 Iteration 91 RMS(Cart)= 0.00671309 RMS(Int)= 1.04019726 Iteration 92 RMS(Cart)= 0.00657292 RMS(Int)= 0.97016836 Iteration 93 RMS(Cart)= 0.00681484 RMS(Int)= 0.90051694 Iteration 94 RMS(Cart)= 0.00712687 RMS(Int)= 0.83132526 Iteration 95 RMS(Cart)= 0.00741859 RMS(Int)= 0.76282265 Iteration 96 RMS(Cart)= 0.00755414 RMS(Int)= 0.69576705 Iteration 97 RMS(Cart)= 0.00727540 RMS(Int)= 0.63275947 Iteration 98 RMS(Cart)= 0.00605675 RMS(Int)= 0.58190119 Iteration 99 RMS(Cart)= 0.00343377 RMS(Int)= 0.55618361 Iteration100 RMS(Cart)= 0.00147046 RMS(Int)= 0.54626030 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 3.09D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01432394 RMS(Int)= 0.15718472 Iteration 2 RMS(Cart)= 0.00146887 RMS(Int)= 0.15593328 Iteration 3 RMS(Cart)= 0.00145338 RMS(Int)= 0.15469163 Iteration 4 RMS(Cart)= 0.00143835 RMS(Int)= 0.15345950 Iteration 5 RMS(Cart)= 0.00142376 RMS(Int)= 0.15223662 Iteration 6 RMS(Cart)= 0.00140961 RMS(Int)= 0.15102274 Iteration 7 RMS(Cart)= 0.00139586 RMS(Int)= 0.14981761 Iteration 8 RMS(Cart)= 0.00138251 RMS(Int)= 0.14862099 Iteration 9 RMS(Cart)= 0.00136953 RMS(Int)= 0.14743265 Iteration 10 RMS(Cart)= 0.00135693 RMS(Int)= 0.14625238 Iteration 11 RMS(Cart)= 0.00134468 RMS(Int)= 0.14507996 Iteration 12 RMS(Cart)= 0.00133276 RMS(Int)= 0.14391519 Iteration 13 RMS(Cart)= 0.00132118 RMS(Int)= 0.14275788 Iteration 14 RMS(Cart)= 0.00130991 RMS(Int)= 0.14160782 Iteration 15 RMS(Cart)= 0.00129894 RMS(Int)= 0.14046484 Iteration 16 RMS(Cart)= 0.00128827 RMS(Int)= 0.13932876 Iteration 17 RMS(Cart)= 0.00127789 RMS(Int)= 0.13819941 Iteration 18 RMS(Cart)= 0.00126778 RMS(Int)= 0.13707662 Iteration 19 RMS(Cart)= 0.00125793 RMS(Int)= 0.13596023 Iteration 20 RMS(Cart)= 0.00124834 RMS(Int)= 0.13485009 Iteration 21 RMS(Cart)= 0.00123899 RMS(Int)= 0.13374605 Iteration 22 RMS(Cart)= 0.00122989 RMS(Int)= 0.13264796 Iteration 23 RMS(Cart)= 0.00122102 RMS(Int)= 0.13155569 Iteration 24 RMS(Cart)= 0.00121237 RMS(Int)= 0.13046909 Iteration 25 RMS(Cart)= 0.00120394 RMS(Int)= 0.12938804 Iteration 26 RMS(Cart)= 0.00119572 RMS(Int)= 0.12831240 Iteration 27 RMS(Cart)= 0.00118770 RMS(Int)= 0.12724206 Iteration 28 RMS(Cart)= 0.00117988 RMS(Int)= 0.12617690 Iteration 29 RMS(Cart)= 0.00117225 RMS(Int)= 0.12511679 Iteration 30 RMS(Cart)= 0.00116480 RMS(Int)= 0.12406163 Iteration 31 RMS(Cart)= 0.00115754 RMS(Int)= 0.12301131 Iteration 32 RMS(Cart)= 0.00115045 RMS(Int)= 0.12196572 Iteration 33 RMS(Cart)= 0.00114353 RMS(Int)= 0.12092476 Iteration 34 RMS(Cart)= 0.00113677 RMS(Int)= 0.11988834 Iteration 35 RMS(Cart)= 0.00113017 RMS(Int)= 0.11885634 Iteration 36 RMS(Cart)= 0.00112372 RMS(Int)= 0.11782869 Iteration 37 RMS(Cart)= 0.00111743 RMS(Int)= 0.11680529 Iteration 38 RMS(Cart)= 0.00111128 RMS(Int)= 0.11578604 Iteration 39 RMS(Cart)= 0.00110527 RMS(Int)= 0.11477088 Iteration 40 RMS(Cart)= 0.00109940 RMS(Int)= 0.11375971 Iteration 41 RMS(Cart)= 0.00109366 RMS(Int)= 0.11275245 Iteration 42 RMS(Cart)= 0.00108805 RMS(Int)= 0.11174902 Iteration 43 RMS(Cart)= 0.00108257 RMS(Int)= 0.11074936 Iteration 44 RMS(Cart)= 0.00107721 RMS(Int)= 0.10975337 Iteration 45 RMS(Cart)= 0.00107197 RMS(Int)= 0.10876100 Iteration 46 RMS(Cart)= 0.00106684 RMS(Int)= 0.10777217 Iteration 47 RMS(Cart)= 0.00106183 RMS(Int)= 0.10678682 Iteration 48 RMS(Cart)= 0.00104586 RMS(Int)= 0.10581567 Iteration 49 RMS(Cart)= 0.00101781 RMS(Int)= 0.10487054 Iteration 50 RMS(Cart)= 0.00099099 RMS(Int)= 0.10395030 Iteration 51 RMS(Cart)= 0.00096532 RMS(Int)= 0.10305386 Iteration 52 RMS(Cart)= 0.00094075 RMS(Int)= 0.10218022 Iteration 53 RMS(Cart)= 0.00091720 RMS(Int)= 0.10132843 Iteration 54 RMS(Cart)= 0.00089462 RMS(Int)= 0.10049760 Iteration 55 RMS(Cart)= 0.00087295 RMS(Int)= 0.09968687 Iteration 56 RMS(Cart)= 0.00085214 RMS(Int)= 0.09889545 Iteration 57 RMS(Cart)= 0.00083215 RMS(Int)= 0.09812258 Iteration 58 RMS(Cart)= 0.00081292 RMS(Int)= 0.09736756 Iteration 59 RMS(Cart)= 0.00079443 RMS(Int)= 0.09662970 Iteration 60 RMS(Cart)= 0.00077662 RMS(Int)= 0.09590836 Iteration 61 RMS(Cart)= 0.00075947 RMS(Int)= 0.09520294 Iteration 62 RMS(Cart)= 0.00074295 RMS(Int)= 0.09451285 Iteration 63 RMS(Cart)= 0.00072701 RMS(Int)= 0.09383756 Iteration 64 RMS(Cart)= 0.00071164 RMS(Int)= 0.09317653 Iteration 65 RMS(Cart)= 0.00069679 RMS(Int)= 0.09252928 Iteration 66 RMS(Cart)= 0.00068246 RMS(Int)= 0.09189533 Iteration 67 RMS(Cart)= 0.00066862 RMS(Int)= 0.09127423 Iteration 68 RMS(Cart)= 0.00065523 RMS(Int)= 0.09066556 Iteration 69 RMS(Cart)= 0.00064229 RMS(Int)= 0.09006890 Iteration 70 RMS(Cart)= 0.00062976 RMS(Int)= 0.08948387 Iteration 71 RMS(Cart)= 0.00061764 RMS(Int)= 0.08891009 Iteration 72 RMS(Cart)= 0.00060590 RMS(Int)= 0.08834720 Iteration 73 RMS(Cart)= 0.00059453 RMS(Int)= 0.08779487 Iteration 74 RMS(Cart)= 0.00058351 RMS(Int)= 0.08725277 Iteration 75 RMS(Cart)= 0.00057283 RMS(Int)= 0.08672059 Iteration 76 RMS(Cart)= 0.00056247 RMS(Int)= 0.08619802 Iteration 77 RMS(Cart)= 0.00055242 RMS(Int)= 0.08568479 Iteration 78 RMS(Cart)= 0.00054266 RMS(Int)= 0.08518062 Iteration 79 RMS(Cart)= 0.00053319 RMS(Int)= 0.08468524 Iteration 80 RMS(Cart)= 0.00052399 RMS(Int)= 0.08419840 Iteration 81 RMS(Cart)= 0.00051505 RMS(Int)= 0.08371986 Iteration 82 RMS(Cart)= 0.00050636 RMS(Int)= 0.08324938 Iteration 83 RMS(Cart)= 0.00049791 RMS(Int)= 0.08278675 Iteration 84 RMS(Cart)= 0.00048970 RMS(Int)= 0.08233175 Iteration 85 RMS(Cart)= 0.00048171 RMS(Int)= 0.08188416 Iteration 86 RMS(Cart)= 0.00047393 RMS(Int)= 0.08144379 Iteration 87 RMS(Cart)= 0.00046637 RMS(Int)= 0.08101045 Iteration 88 RMS(Cart)= 0.00045900 RMS(Int)= 0.08058395 Iteration 89 RMS(Cart)= 0.00045182 RMS(Int)= 0.08016412 Iteration 90 RMS(Cart)= 0.00044483 RMS(Int)= 0.07975078 Iteration 91 RMS(Cart)= 0.00043801 RMS(Int)= 0.07934376 Iteration 92 RMS(Cart)= 0.00043137 RMS(Int)= 0.07894291 Iteration 93 RMS(Cart)= 0.00042490 RMS(Int)= 0.07854808 Iteration 94 RMS(Cart)= 0.00041858 RMS(Int)= 0.07815911 Iteration 95 RMS(Cart)= 0.00041242 RMS(Int)= 0.07777586 Iteration 96 RMS(Cart)= 0.00040641 RMS(Int)= 0.07739819 Iteration 97 RMS(Cart)= 0.00040055 RMS(Int)= 0.07702597 Iteration 98 RMS(Cart)= 0.00039482 RMS(Int)= 0.07665906 Iteration 99 RMS(Cart)= 0.00038923 RMS(Int)= 0.07629735 Iteration100 RMS(Cart)= 0.00038377 RMS(Int)= 0.07594071 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01396754 RMS(Int)= 0.15487637 Iteration 2 RMS(Cart)= 0.00140080 RMS(Int)= 0.15367061 Iteration 3 RMS(Cart)= 0.00138730 RMS(Int)= 0.15247338 Iteration 4 RMS(Cart)= 0.00137418 RMS(Int)= 0.15128445 Iteration 5 RMS(Cart)= 0.00136144 RMS(Int)= 0.15010360 Iteration 6 RMS(Cart)= 0.00134905 RMS(Int)= 0.14893062 Iteration 7 RMS(Cart)= 0.00133700 RMS(Int)= 0.14776529 Iteration 8 RMS(Cart)= 0.00132529 RMS(Int)= 0.14660743 Iteration 9 RMS(Cart)= 0.00131390 RMS(Int)= 0.14545684 Iteration 10 RMS(Cart)= 0.00130282 RMS(Int)= 0.14431334 Iteration 11 RMS(Cart)= 0.00129204 RMS(Int)= 0.14317674 Iteration 12 RMS(Cart)= 0.00128154 RMS(Int)= 0.14204687 Iteration 13 RMS(Cart)= 0.00127132 RMS(Int)= 0.14092358 Iteration 14 RMS(Cart)= 0.00126137 RMS(Int)= 0.13980669 Iteration 15 RMS(Cart)= 0.00125168 RMS(Int)= 0.13869605 Iteration 16 RMS(Cart)= 0.00124224 RMS(Int)= 0.13759151 Iteration 17 RMS(Cart)= 0.00123304 RMS(Int)= 0.13649292 Iteration 18 RMS(Cart)= 0.00122408 RMS(Int)= 0.13540014 Iteration 19 RMS(Cart)= 0.00121534 RMS(Int)= 0.13431305 Iteration 20 RMS(Cart)= 0.00120683 RMS(Int)= 0.13323149 Iteration 21 RMS(Cart)= 0.00119853 RMS(Int)= 0.13215535 Iteration 22 RMS(Cart)= 0.00119043 RMS(Int)= 0.13108450 Iteration 23 RMS(Cart)= 0.00118253 RMS(Int)= 0.13001882 Iteration 24 RMS(Cart)= 0.00117482 RMS(Int)= 0.12895820 Iteration 25 RMS(Cart)= 0.00116731 RMS(Int)= 0.12790252 Iteration 26 RMS(Cart)= 0.00115997 RMS(Int)= 0.12685166 Iteration 27 RMS(Cart)= 0.00115281 RMS(Int)= 0.12580554 Iteration 28 RMS(Cart)= 0.00114582 RMS(Int)= 0.12476403 Iteration 29 RMS(Cart)= 0.00113900 RMS(Int)= 0.12372705 Iteration 30 RMS(Cart)= 0.00113234 RMS(Int)= 0.12269448 Iteration 31 RMS(Cart)= 0.00112583 RMS(Int)= 0.12166625 Iteration 32 RMS(Cart)= 0.00111947 RMS(Int)= 0.12064226 Iteration 33 RMS(Cart)= 0.00111327 RMS(Int)= 0.11962242 Iteration 34 RMS(Cart)= 0.00110720 RMS(Int)= 0.11860664 Iteration 35 RMS(Cart)= 0.00110128 RMS(Int)= 0.11759484 Iteration 36 RMS(Cart)= 0.00109549 RMS(Int)= 0.11658693 Iteration 37 RMS(Cart)= 0.00108983 RMS(Int)= 0.11558285 Iteration 38 RMS(Cart)= 0.00108429 RMS(Int)= 0.11458251 Iteration 39 RMS(Cart)= 0.00107889 RMS(Int)= 0.11358583 Iteration 40 RMS(Cart)= 0.00107360 RMS(Int)= 0.11259275 Iteration 41 RMS(Cart)= 0.00106843 RMS(Int)= 0.11160319 Iteration 42 RMS(Cart)= 0.00106337 RMS(Int)= 0.11061709 Iteration 43 RMS(Cart)= 0.00105843 RMS(Int)= 0.10963437 Iteration 44 RMS(Cart)= 0.00105359 RMS(Int)= 0.10865498 Iteration 45 RMS(Cart)= 0.00104886 RMS(Int)= 0.10767885 Iteration 46 RMS(Cart)= 0.00104423 RMS(Int)= 0.10670592 Iteration 47 RMS(Cart)= 0.00103943 RMS(Int)= 0.10573640 Iteration 48 RMS(Cart)= 0.00101156 RMS(Int)= 0.10479285 Iteration 49 RMS(Cart)= 0.00098493 RMS(Int)= 0.10387412 Iteration 50 RMS(Cart)= 0.00095944 RMS(Int)= 0.10297914 Iteration 51 RMS(Cart)= 0.00093503 RMS(Int)= 0.10210691 Iteration 52 RMS(Cart)= 0.00091164 RMS(Int)= 0.10125648 Iteration 53 RMS(Cart)= 0.00088921 RMS(Int)= 0.10042696 Iteration 54 RMS(Cart)= 0.00086769 RMS(Int)= 0.09961750 Iteration 55 RMS(Cart)= 0.00084702 RMS(Int)= 0.09882730 Iteration 56 RMS(Cart)= 0.00082716 RMS(Int)= 0.09805562 Iteration 57 RMS(Cart)= 0.00080806 RMS(Int)= 0.09730174 Iteration 58 RMS(Cart)= 0.00078968 RMS(Int)= 0.09656499 Iteration 59 RMS(Cart)= 0.00077200 RMS(Int)= 0.09584472 Iteration 60 RMS(Cart)= 0.00075496 RMS(Int)= 0.09514034 Iteration 61 RMS(Cart)= 0.00073854 RMS(Int)= 0.09445127 Iteration 62 RMS(Cart)= 0.00072271 RMS(Int)= 0.09377695 Iteration 63 RMS(Cart)= 0.00070743 RMS(Int)= 0.09311688 Iteration 64 RMS(Cart)= 0.00069269 RMS(Int)= 0.09247055 Iteration 65 RMS(Cart)= 0.00067845 RMS(Int)= 0.09183750 Iteration 66 RMS(Cart)= 0.00066469 RMS(Int)= 0.09121727 Iteration 67 RMS(Cart)= 0.00065139 RMS(Int)= 0.09060944 Iteration 68 RMS(Cart)= 0.00063853 RMS(Int)= 0.09001361 Iteration 69 RMS(Cart)= 0.00062609 RMS(Int)= 0.08942937 Iteration 70 RMS(Cart)= 0.00061404 RMS(Int)= 0.08885637 Iteration 71 RMS(Cart)= 0.00060238 RMS(Int)= 0.08829424 Iteration 72 RMS(Cart)= 0.00059108 RMS(Int)= 0.08774265 Iteration 73 RMS(Cart)= 0.00058013 RMS(Int)= 0.08720127 Iteration 74 RMS(Cart)= 0.00056952 RMS(Int)= 0.08666978 Iteration 75 RMS(Cart)= 0.00055922 RMS(Int)= 0.08614790 Iteration 76 RMS(Cart)= 0.00054923 RMS(Int)= 0.08563533 Iteration 77 RMS(Cart)= 0.00053954 RMS(Int)= 0.08513180 Iteration 78 RMS(Cart)= 0.00053012 RMS(Int)= 0.08463706 Iteration 79 RMS(Cart)= 0.00052098 RMS(Int)= 0.08415083 Iteration 80 RMS(Cart)= 0.00051210 RMS(Int)= 0.08367290 Iteration 81 RMS(Cart)= 0.00050347 RMS(Int)= 0.08320301 Iteration 82 RMS(Cart)= 0.00049507 RMS(Int)= 0.08274095 Iteration 83 RMS(Cart)= 0.00048691 RMS(Int)= 0.08228651 Iteration 84 RMS(Cart)= 0.00047897 RMS(Int)= 0.08183947 Iteration 85 RMS(Cart)= 0.00047124 RMS(Int)= 0.08139963 Iteration 86 RMS(Cart)= 0.00046372 RMS(Int)= 0.08096682 Iteration 87 RMS(Cart)= 0.00045640 RMS(Int)= 0.08054083 Iteration 88 RMS(Cart)= 0.00044926 RMS(Int)= 0.08012150 Iteration 89 RMS(Cart)= 0.00044231 RMS(Int)= 0.07970864 Iteration 90 RMS(Cart)= 0.00043554 RMS(Int)= 0.07930211 Iteration 91 RMS(Cart)= 0.00042894 RMS(Int)= 0.07890173 Iteration 92 RMS(Cart)= 0.00042251 RMS(Int)= 0.07850735 Iteration 93 RMS(Cart)= 0.00041623 RMS(Int)= 0.07811883 Iteration 94 RMS(Cart)= 0.00041011 RMS(Int)= 0.07773602 Iteration 95 RMS(Cart)= 0.00040413 RMS(Int)= 0.07735878 Iteration 96 RMS(Cart)= 0.00039830 RMS(Int)= 0.07698698 Iteration 97 RMS(Cart)= 0.00039261 RMS(Int)= 0.07662049 Iteration 98 RMS(Cart)= 0.00038705 RMS(Int)= 0.07625918 Iteration 99 RMS(Cart)= 0.00038163 RMS(Int)= 0.07590294 Iteration100 RMS(Cart)= 0.00037632 RMS(Int)= 0.07555164 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01362240 RMS(Int)= 0.15262858 Iteration 2 RMS(Cart)= 0.00133789 RMS(Int)= 0.15146475 Iteration 3 RMS(Cart)= 0.00132615 RMS(Int)= 0.15030834 Iteration 4 RMS(Cart)= 0.00131472 RMS(Int)= 0.14915917 Iteration 5 RMS(Cart)= 0.00130361 RMS(Int)= 0.14801704 Iteration 6 RMS(Cart)= 0.00129279 RMS(Int)= 0.14688178 Iteration 7 RMS(Cart)= 0.00128226 RMS(Int)= 0.14575322 Iteration 8 RMS(Cart)= 0.00127201 RMS(Int)= 0.14463119 Iteration 9 RMS(Cart)= 0.00126203 RMS(Int)= 0.14351553 Iteration 10 RMS(Cart)= 0.00125232 RMS(Int)= 0.14240609 Iteration 11 RMS(Cart)= 0.00124285 RMS(Int)= 0.14130270 Iteration 12 RMS(Cart)= 0.00123362 RMS(Int)= 0.14020524 Iteration 13 RMS(Cart)= 0.00122464 RMS(Int)= 0.13911356 Iteration 14 RMS(Cart)= 0.00121588 RMS(Int)= 0.13802752 Iteration 15 RMS(Cart)= 0.00120733 RMS(Int)= 0.13694698 Iteration 16 RMS(Cart)= 0.00119901 RMS(Int)= 0.13587183 Iteration 17 RMS(Cart)= 0.00119089 RMS(Int)= 0.13480193 Iteration 18 RMS(Cart)= 0.00118297 RMS(Int)= 0.13373718 Iteration 19 RMS(Cart)= 0.00117524 RMS(Int)= 0.13267744 Iteration 20 RMS(Cart)= 0.00116770 RMS(Int)= 0.13162261 Iteration 21 RMS(Cart)= 0.00116035 RMS(Int)= 0.13057258 Iteration 22 RMS(Cart)= 0.00115317 RMS(Int)= 0.12952723 Iteration 23 RMS(Cart)= 0.00114616 RMS(Int)= 0.12848648 Iteration 24 RMS(Cart)= 0.00113932 RMS(Int)= 0.12745022 Iteration 25 RMS(Cart)= 0.00113264 RMS(Int)= 0.12641835 Iteration 26 RMS(Cart)= 0.00112611 RMS(Int)= 0.12539077 Iteration 27 RMS(Cart)= 0.00111974 RMS(Int)= 0.12436740 Iteration 28 RMS(Cart)= 0.00111352 RMS(Int)= 0.12334815 Iteration 29 RMS(Cart)= 0.00110744 RMS(Int)= 0.12233292 Iteration 30 RMS(Cart)= 0.00110149 RMS(Int)= 0.12132165 Iteration 31 RMS(Cart)= 0.00109569 RMS(Int)= 0.12031423 Iteration 32 RMS(Cart)= 0.00109001 RMS(Int)= 0.11931061 Iteration 33 RMS(Cart)= 0.00108447 RMS(Int)= 0.11831069 Iteration 34 RMS(Cart)= 0.00107905 RMS(Int)= 0.11731440 Iteration 35 RMS(Cart)= 0.00107375 RMS(Int)= 0.11632168 Iteration 36 RMS(Cart)= 0.00106856 RMS(Int)= 0.11533244 Iteration 37 RMS(Cart)= 0.00106349 RMS(Int)= 0.11434663 Iteration 38 RMS(Cart)= 0.00105854 RMS(Int)= 0.11336417 Iteration 39 RMS(Cart)= 0.00105369 RMS(Int)= 0.11238500 Iteration 40 RMS(Cart)= 0.00104895 RMS(Int)= 0.11140905 Iteration 41 RMS(Cart)= 0.00104431 RMS(Int)= 0.11043627 Iteration 42 RMS(Cart)= 0.00103977 RMS(Int)= 0.10946660 Iteration 43 RMS(Cart)= 0.00103532 RMS(Int)= 0.10849997 Iteration 44 RMS(Cart)= 0.00103098 RMS(Int)= 0.10753633 Iteration 45 RMS(Cart)= 0.00102672 RMS(Int)= 0.10657562 Iteration 46 RMS(Cart)= 0.00102256 RMS(Int)= 0.10561780 Iteration 47 RMS(Cart)= 0.00100412 RMS(Int)= 0.10467685 Iteration 48 RMS(Cart)= 0.00097772 RMS(Int)= 0.10376062 Iteration 49 RMS(Cart)= 0.00095245 RMS(Int)= 0.10286806 Iteration 50 RMS(Cart)= 0.00092826 RMS(Int)= 0.10199814 Iteration 51 RMS(Cart)= 0.00090507 RMS(Int)= 0.10114994 Iteration 52 RMS(Cart)= 0.00088283 RMS(Int)= 0.10032257 Iteration 53 RMS(Cart)= 0.00086149 RMS(Int)= 0.09951518 Iteration 54 RMS(Cart)= 0.00084099 RMS(Int)= 0.09872698 Iteration 55 RMS(Cart)= 0.00082129 RMS(Int)= 0.09795722 Iteration 56 RMS(Cart)= 0.00080236 RMS(Int)= 0.09720520 Iteration 57 RMS(Cart)= 0.00078413 RMS(Int)= 0.09647025 Iteration 58 RMS(Cart)= 0.00076659 RMS(Int)= 0.09575172 Iteration 59 RMS(Cart)= 0.00074970 RMS(Int)= 0.09504902 Iteration 60 RMS(Cart)= 0.00073341 RMS(Int)= 0.09436157 Iteration 61 RMS(Cart)= 0.00071771 RMS(Int)= 0.09368883 Iteration 62 RMS(Cart)= 0.00070255 RMS(Int)= 0.09303027 Iteration 63 RMS(Cart)= 0.00068793 RMS(Int)= 0.09238542 Iteration 64 RMS(Cart)= 0.00067380 RMS(Int)= 0.09175380 Iteration 65 RMS(Cart)= 0.00066016 RMS(Int)= 0.09113496 Iteration 66 RMS(Cart)= 0.00064696 RMS(Int)= 0.09052847 Iteration 67 RMS(Cart)= 0.00063420 RMS(Int)= 0.08993394 Iteration 68 RMS(Cart)= 0.00062186 RMS(Int)= 0.08935098 Iteration 69 RMS(Cart)= 0.00060991 RMS(Int)= 0.08877920 Iteration 70 RMS(Cart)= 0.00059834 RMS(Int)= 0.08821827 Iteration 71 RMS(Cart)= 0.00058713 RMS(Int)= 0.08766784 Iteration 72 RMS(Cart)= 0.00057626 RMS(Int)= 0.08712759 Iteration 73 RMS(Cart)= 0.00056573 RMS(Int)= 0.08659720 Iteration 74 RMS(Cart)= 0.00055551 RMS(Int)= 0.08607639 Iteration 75 RMS(Cart)= 0.00054560 RMS(Int)= 0.08556486 Iteration 76 RMS(Cart)= 0.00053598 RMS(Int)= 0.08506235 Iteration 77 RMS(Cart)= 0.00052664 RMS(Int)= 0.08456859 Iteration 78 RMS(Cart)= 0.00051756 RMS(Int)= 0.08408333 Iteration 79 RMS(Cart)= 0.00050875 RMS(Int)= 0.08360633 Iteration 80 RMS(Cart)= 0.00050018 RMS(Int)= 0.08313735 Iteration 81 RMS(Cart)= 0.00049185 RMS(Int)= 0.08267618 Iteration 82 RMS(Cart)= 0.00048375 RMS(Int)= 0.08222261 Iteration 83 RMS(Cart)= 0.00047586 RMS(Int)= 0.08177641 Iteration 84 RMS(Cart)= 0.00046819 RMS(Int)= 0.08133741 Iteration 85 RMS(Cart)= 0.00046073 RMS(Int)= 0.08090540 Iteration 86 RMS(Cart)= 0.00045346 RMS(Int)= 0.08048020 Iteration 87 RMS(Cart)= 0.00044638 RMS(Int)= 0.08006164 Iteration 88 RMS(Cart)= 0.00043948 RMS(Int)= 0.07964954 Iteration 89 RMS(Cart)= 0.00043276 RMS(Int)= 0.07924374 Iteration 90 RMS(Cart)= 0.00042620 RMS(Int)= 0.07884408 Iteration 91 RMS(Cart)= 0.00041982 RMS(Int)= 0.07845040 Iteration 92 RMS(Cart)= 0.00041358 RMS(Int)= 0.07806257 Iteration 93 RMS(Cart)= 0.00040751 RMS(Int)= 0.07768043 Iteration 94 RMS(Cart)= 0.00040158 RMS(Int)= 0.07730385 Iteration 95 RMS(Cart)= 0.00039579 RMS(Int)= 0.07693269 Iteration 96 RMS(Cart)= 0.00039014 RMS(Int)= 0.07656683 Iteration 97 RMS(Cart)= 0.00038462 RMS(Int)= 0.07620614 Iteration 98 RMS(Cart)= 0.00037923 RMS(Int)= 0.07585049 Iteration 99 RMS(Cart)= 0.00037397 RMS(Int)= 0.07549979 Iteration100 RMS(Cart)= 0.00036882 RMS(Int)= 0.07515390 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01328941 RMS(Int)= 0.15044404 Iteration 2 RMS(Cart)= 0.00127998 RMS(Int)= 0.14931849 Iteration 3 RMS(Cart)= 0.00126978 RMS(Int)= 0.14819940 Iteration 4 RMS(Cart)= 0.00125984 RMS(Int)= 0.14708660 Iteration 5 RMS(Cart)= 0.00125017 RMS(Int)= 0.14597995 Iteration 6 RMS(Cart)= 0.00124075 RMS(Int)= 0.14487929 Iteration 7 RMS(Cart)= 0.00123156 RMS(Int)= 0.14378448 Iteration 8 RMS(Cart)= 0.00122261 RMS(Int)= 0.14269537 Iteration 9 RMS(Cart)= 0.00121389 RMS(Int)= 0.14161185 Iteration 10 RMS(Cart)= 0.00120539 RMS(Int)= 0.14053376 Iteration 11 RMS(Cart)= 0.00119710 RMS(Int)= 0.13946100 Iteration 12 RMS(Cart)= 0.00118902 RMS(Int)= 0.13839343 Iteration 13 RMS(Cart)= 0.00118113 RMS(Int)= 0.13733093 Iteration 14 RMS(Cart)= 0.00117344 RMS(Int)= 0.13627340 Iteration 15 RMS(Cart)= 0.00116593 RMS(Int)= 0.13522071 Iteration 16 RMS(Cart)= 0.00115860 RMS(Int)= 0.13417277 Iteration 17 RMS(Cart)= 0.00115146 RMS(Int)= 0.13312945 Iteration 18 RMS(Cart)= 0.00114448 RMS(Int)= 0.13209067 Iteration 19 RMS(Cart)= 0.00113766 RMS(Int)= 0.13105633 Iteration 20 RMS(Cart)= 0.00113101 RMS(Int)= 0.13002632 Iteration 21 RMS(Cart)= 0.00112451 RMS(Int)= 0.12900055 Iteration 22 RMS(Cart)= 0.00111817 RMS(Int)= 0.12797893 Iteration 23 RMS(Cart)= 0.00111197 RMS(Int)= 0.12696138 Iteration 24 RMS(Cart)= 0.00110591 RMS(Int)= 0.12594781 Iteration 25 RMS(Cart)= 0.00110000 RMS(Int)= 0.12493813 Iteration 26 RMS(Cart)= 0.00109422 RMS(Int)= 0.12393226 Iteration 27 RMS(Cart)= 0.00108856 RMS(Int)= 0.12293013 Iteration 28 RMS(Cart)= 0.00108304 RMS(Int)= 0.12193166 Iteration 29 RMS(Cart)= 0.00107764 RMS(Int)= 0.12093678 Iteration 30 RMS(Cart)= 0.00107236 RMS(Int)= 0.11994540 Iteration 31 RMS(Cart)= 0.00106720 RMS(Int)= 0.11895747 Iteration 32 RMS(Cart)= 0.00106215 RMS(Int)= 0.11797291 Iteration 33 RMS(Cart)= 0.00105721 RMS(Int)= 0.11699165 Iteration 34 RMS(Cart)= 0.00105239 RMS(Int)= 0.11601364 Iteration 35 RMS(Cart)= 0.00104766 RMS(Int)= 0.11503880 Iteration 36 RMS(Cart)= 0.00104304 RMS(Int)= 0.11406709 Iteration 37 RMS(Cart)= 0.00103852 RMS(Int)= 0.11309843 Iteration 38 RMS(Cart)= 0.00103409 RMS(Int)= 0.11213276 Iteration 39 RMS(Cart)= 0.00102976 RMS(Int)= 0.11117005 Iteration 40 RMS(Cart)= 0.00102553 RMS(Int)= 0.11021022 Iteration 41 RMS(Cart)= 0.00102138 RMS(Int)= 0.10925322 Iteration 42 RMS(Cart)= 0.00101732 RMS(Int)= 0.10829900 Iteration 43 RMS(Cart)= 0.00101334 RMS(Int)= 0.10734752 Iteration 44 RMS(Cart)= 0.00100945 RMS(Int)= 0.10639872 Iteration 45 RMS(Cart)= 0.00100564 RMS(Int)= 0.10545255 Iteration 46 RMS(Cart)= 0.00099531 RMS(Int)= 0.10451544 Iteration 47 RMS(Cart)= 0.00096919 RMS(Int)= 0.10360290 Iteration 48 RMS(Cart)= 0.00094420 RMS(Int)= 0.10271387 Iteration 49 RMS(Cart)= 0.00092027 RMS(Int)= 0.10184735 Iteration 50 RMS(Cart)= 0.00089733 RMS(Int)= 0.10100241 Iteration 51 RMS(Cart)= 0.00087533 RMS(Int)= 0.10017818 Iteration 52 RMS(Cart)= 0.00085421 RMS(Int)= 0.09937381 Iteration 53 RMS(Cart)= 0.00083393 RMS(Int)= 0.09858852 Iteration 54 RMS(Cart)= 0.00081444 RMS(Int)= 0.09782157 Iteration 55 RMS(Cart)= 0.00079570 RMS(Int)= 0.09707226 Iteration 56 RMS(Cart)= 0.00077766 RMS(Int)= 0.09633992 Iteration 57 RMS(Cart)= 0.00076030 RMS(Int)= 0.09562391 Iteration 58 RMS(Cart)= 0.00074357 RMS(Int)= 0.09492364 Iteration 59 RMS(Cart)= 0.00072745 RMS(Int)= 0.09423855 Iteration 60 RMS(Cart)= 0.00071191 RMS(Int)= 0.09356808 Iteration 61 RMS(Cart)= 0.00069690 RMS(Int)= 0.09291173 Iteration 62 RMS(Cart)= 0.00068242 RMS(Int)= 0.09226901 Iteration 63 RMS(Cart)= 0.00066844 RMS(Int)= 0.09163945 Iteration 64 RMS(Cart)= 0.00065492 RMS(Int)= 0.09102261 Iteration 65 RMS(Cart)= 0.00064186 RMS(Int)= 0.09041806 Iteration 66 RMS(Cart)= 0.00062922 RMS(Int)= 0.08982541 Iteration 67 RMS(Cart)= 0.00061699 RMS(Int)= 0.08924426 Iteration 68 RMS(Cart)= 0.00060516 RMS(Int)= 0.08867426 Iteration 69 RMS(Cart)= 0.00059370 RMS(Int)= 0.08811504 Iteration 70 RMS(Cart)= 0.00058259 RMS(Int)= 0.08756628 Iteration 71 RMS(Cart)= 0.00057183 RMS(Int)= 0.08702764 Iteration 72 RMS(Cart)= 0.00056139 RMS(Int)= 0.08649883 Iteration 73 RMS(Cart)= 0.00055127 RMS(Int)= 0.08597955 Iteration 74 RMS(Cart)= 0.00054145 RMS(Int)= 0.08546951 Iteration 75 RMS(Cart)= 0.00053192 RMS(Int)= 0.08496844 Iteration 76 RMS(Cart)= 0.00052266 RMS(Int)= 0.08447609 Iteration 77 RMS(Cart)= 0.00051367 RMS(Int)= 0.08399220 Iteration 78 RMS(Cart)= 0.00050493 RMS(Int)= 0.08351653 Iteration 79 RMS(Cart)= 0.00049644 RMS(Int)= 0.08304886 Iteration 80 RMS(Cart)= 0.00048819 RMS(Int)= 0.08258895 Iteration 81 RMS(Cart)= 0.00048016 RMS(Int)= 0.08213661 Iteration 82 RMS(Cart)= 0.00047235 RMS(Int)= 0.08169162 Iteration 83 RMS(Cart)= 0.00046474 RMS(Int)= 0.08125379 Iteration 84 RMS(Cart)= 0.00045734 RMS(Int)= 0.08082292 Iteration 85 RMS(Cart)= 0.00045014 RMS(Int)= 0.08039884 Iteration 86 RMS(Cart)= 0.00044312 RMS(Int)= 0.07998137 Iteration 87 RMS(Cart)= 0.00043628 RMS(Int)= 0.07957033 Iteration 88 RMS(Cart)= 0.00042962 RMS(Int)= 0.07916557 Iteration 89 RMS(Cart)= 0.00042312 RMS(Int)= 0.07876692 Iteration 90 RMS(Cart)= 0.00041679 RMS(Int)= 0.07837424 Iteration 91 RMS(Cart)= 0.00041061 RMS(Int)= 0.07798738 Iteration 92 RMS(Cart)= 0.00040458 RMS(Int)= 0.07760618 Iteration 93 RMS(Cart)= 0.00039870 RMS(Int)= 0.07723053 Iteration 94 RMS(Cart)= 0.00039296 RMS(Int)= 0.07686027 Iteration 95 RMS(Cart)= 0.00038736 RMS(Int)= 0.07649530 Iteration 96 RMS(Cart)= 0.00038189 RMS(Int)= 0.07613547 Iteration 97 RMS(Cart)= 0.00037655 RMS(Int)= 0.07578068 Iteration 98 RMS(Cart)= 0.00037133 RMS(Int)= 0.07543080 Iteration 99 RMS(Cart)= 0.00036623 RMS(Int)= 0.07508572 Iteration100 RMS(Cart)= 0.00036124 RMS(Int)= 0.07474534 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01296950 RMS(Int)= 0.14832554 Iteration 2 RMS(Cart)= 0.00122690 RMS(Int)= 0.14723472 Iteration 3 RMS(Cart)= 0.00121805 RMS(Int)= 0.14614951 Iteration 4 RMS(Cart)= 0.00120943 RMS(Int)= 0.14506978 Iteration 5 RMS(Cart)= 0.00120103 RMS(Int)= 0.14399540 Iteration 6 RMS(Cart)= 0.00119283 RMS(Int)= 0.14292625 Iteration 7 RMS(Cart)= 0.00118484 RMS(Int)= 0.14186221 Iteration 8 RMS(Cart)= 0.00117704 RMS(Int)= 0.14080316 Iteration 9 RMS(Cart)= 0.00116944 RMS(Int)= 0.13974898 Iteration 10 RMS(Cart)= 0.00116202 RMS(Int)= 0.13869957 Iteration 11 RMS(Cart)= 0.00115477 RMS(Int)= 0.13765482 Iteration 12 RMS(Cart)= 0.00114770 RMS(Int)= 0.13661463 Iteration 13 RMS(Cart)= 0.00114080 RMS(Int)= 0.13557889 Iteration 14 RMS(Cart)= 0.00113406 RMS(Int)= 0.13454750 Iteration 15 RMS(Cart)= 0.00112748 RMS(Int)= 0.13352038 Iteration 16 RMS(Cart)= 0.00112106 RMS(Int)= 0.13249743 Iteration 17 RMS(Cart)= 0.00111478 RMS(Int)= 0.13147857 Iteration 18 RMS(Cart)= 0.00110865 RMS(Int)= 0.13046369 Iteration 19 RMS(Cart)= 0.00110266 RMS(Int)= 0.12945273 Iteration 20 RMS(Cart)= 0.00109681 RMS(Int)= 0.12844559 Iteration 21 RMS(Cart)= 0.00109108 RMS(Int)= 0.12744220 Iteration 22 RMS(Cart)= 0.00108549 RMS(Int)= 0.12644248 Iteration 23 RMS(Cart)= 0.00108003 RMS(Int)= 0.12544635 Iteration 24 RMS(Cart)= 0.00107469 RMS(Int)= 0.12445374 Iteration 25 RMS(Cart)= 0.00106946 RMS(Int)= 0.12346459 Iteration 26 RMS(Cart)= 0.00106435 RMS(Int)= 0.12247881 Iteration 27 RMS(Cart)= 0.00105936 RMS(Int)= 0.12149634 Iteration 28 RMS(Cart)= 0.00105447 RMS(Int)= 0.12051712 Iteration 29 RMS(Cart)= 0.00104969 RMS(Int)= 0.11954109 Iteration 30 RMS(Cart)= 0.00104502 RMS(Int)= 0.11856817 Iteration 31 RMS(Cart)= 0.00104044 RMS(Int)= 0.11759831 Iteration 32 RMS(Cart)= 0.00103597 RMS(Int)= 0.11663145 Iteration 33 RMS(Cart)= 0.00103159 RMS(Int)= 0.11566754 Iteration 34 RMS(Cart)= 0.00102730 RMS(Int)= 0.11470651 Iteration 35 RMS(Cart)= 0.00102311 RMS(Int)= 0.11374831 Iteration 36 RMS(Cart)= 0.00101900 RMS(Int)= 0.11279289 Iteration 37 RMS(Cart)= 0.00101498 RMS(Int)= 0.11184020 Iteration 38 RMS(Cart)= 0.00101105 RMS(Int)= 0.11089019 Iteration 39 RMS(Cart)= 0.00100720 RMS(Int)= 0.10994280 Iteration 40 RMS(Cart)= 0.00100343 RMS(Int)= 0.10899799 Iteration 41 RMS(Cart)= 0.00099973 RMS(Int)= 0.10805572 Iteration 42 RMS(Cart)= 0.00099611 RMS(Int)= 0.10711593 Iteration 43 RMS(Cart)= 0.00099257 RMS(Int)= 0.10617859 Iteration 44 RMS(Cart)= 0.00098910 RMS(Int)= 0.10524365 Iteration 45 RMS(Cart)= 0.00098524 RMS(Int)= 0.10431152 Iteration 46 RMS(Cart)= 0.00095947 RMS(Int)= 0.10340375 Iteration 47 RMS(Cart)= 0.00093480 RMS(Int)= 0.10251930 Iteration 48 RMS(Cart)= 0.00091118 RMS(Int)= 0.10165719 Iteration 49 RMS(Cart)= 0.00088853 RMS(Int)= 0.10081648 Iteration 50 RMS(Cart)= 0.00086681 RMS(Int)= 0.09999631 Iteration 51 RMS(Cart)= 0.00084596 RMS(Int)= 0.09919586 Iteration 52 RMS(Cart)= 0.00082593 RMS(Int)= 0.09841434 Iteration 53 RMS(Cart)= 0.00080668 RMS(Int)= 0.09765102 Iteration 54 RMS(Cart)= 0.00078816 RMS(Int)= 0.09690520 Iteration 55 RMS(Cart)= 0.00077035 RMS(Int)= 0.09617623 Iteration 56 RMS(Cart)= 0.00075319 RMS(Int)= 0.09546348 Iteration 57 RMS(Cart)= 0.00073667 RMS(Int)= 0.09476635 Iteration 58 RMS(Cart)= 0.00072074 RMS(Int)= 0.09408429 Iteration 59 RMS(Cart)= 0.00070537 RMS(Int)= 0.09341676 Iteration 60 RMS(Cart)= 0.00069055 RMS(Int)= 0.09276325 Iteration 61 RMS(Cart)= 0.00067623 RMS(Int)= 0.09212327 Iteration 62 RMS(Cart)= 0.00066241 RMS(Int)= 0.09149636 Iteration 63 RMS(Cart)= 0.00064905 RMS(Int)= 0.09088209 Iteration 64 RMS(Cart)= 0.00063613 RMS(Int)= 0.09028004 Iteration 65 RMS(Cart)= 0.00062364 RMS(Int)= 0.08968980 Iteration 66 RMS(Cart)= 0.00061155 RMS(Int)= 0.08911100 Iteration 67 RMS(Cart)= 0.00059984 RMS(Int)= 0.08854326 Iteration 68 RMS(Cart)= 0.00058851 RMS(Int)= 0.08798625 Iteration 69 RMS(Cart)= 0.00057752 RMS(Int)= 0.08743962 Iteration 70 RMS(Cart)= 0.00056688 RMS(Int)= 0.08690306 Iteration 71 RMS(Cart)= 0.00055656 RMS(Int)= 0.08637627 Iteration 72 RMS(Cart)= 0.00054654 RMS(Int)= 0.08585895 Iteration 73 RMS(Cart)= 0.00053683 RMS(Int)= 0.08535081 Iteration 74 RMS(Cart)= 0.00052740 RMS(Int)= 0.08485160 Iteration 75 RMS(Cart)= 0.00051824 RMS(Int)= 0.08436104 Iteration 76 RMS(Cart)= 0.00050934 RMS(Int)= 0.08387891 Iteration 77 RMS(Cart)= 0.00050070 RMS(Int)= 0.08340495 Iteration 78 RMS(Cart)= 0.00049230 RMS(Int)= 0.08293894 Iteration 79 RMS(Cart)= 0.00048413 RMS(Int)= 0.08248065 Iteration 80 RMS(Cart)= 0.00047618 RMS(Int)= 0.08202989 Iteration 81 RMS(Cart)= 0.00046845 RMS(Int)= 0.08158643 Iteration 82 RMS(Cart)= 0.00046092 RMS(Int)= 0.08115010 Iteration 83 RMS(Cart)= 0.00045360 RMS(Int)= 0.08072070 Iteration 84 RMS(Cart)= 0.00044647 RMS(Int)= 0.08029804 Iteration 85 RMS(Cart)= 0.00043952 RMS(Int)= 0.07988195 Iteration 86 RMS(Cart)= 0.00043275 RMS(Int)= 0.07947227 Iteration 87 RMS(Cart)= 0.00042615 RMS(Int)= 0.07906884 Iteration 88 RMS(Cart)= 0.00041972 RMS(Int)= 0.07867148 Iteration 89 RMS(Cart)= 0.00041345 RMS(Int)= 0.07828006 Iteration 90 RMS(Cart)= 0.00040733 RMS(Int)= 0.07789443 Iteration 91 RMS(Cart)= 0.00040137 RMS(Int)= 0.07751444 Iteration 92 RMS(Cart)= 0.00039554 RMS(Int)= 0.07713996 Iteration 93 RMS(Cart)= 0.00038986 RMS(Int)= 0.07677086 Iteration 94 RMS(Cart)= 0.00038431 RMS(Int)= 0.07640700 Iteration 95 RMS(Cart)= 0.00037889 RMS(Int)= 0.07604828 Iteration 96 RMS(Cart)= 0.00037360 RMS(Int)= 0.07569456 Iteration 97 RMS(Cart)= 0.00036843 RMS(Int)= 0.07534573 Iteration 98 RMS(Cart)= 0.00036338 RMS(Int)= 0.07500169 Iteration 99 RMS(Cart)= 0.00035844 RMS(Int)= 0.07466231 Iteration100 RMS(Cart)= 0.00035361 RMS(Int)= 0.07432750 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.04093079 RMS(Int)= 0.14600301 XScale= 5.02135494 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.04092782 RMS(Int)= 0.10999736 XScale= 2.52016874 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.04092212 RMS(Int)= 1.11319635 XScale= 0.16335940 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.02455327 RMS(Int)= 1.11423810 XScale= 0.16354954 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00491065 RMS(Int)= 0.10567937 XScale= 2.37804935 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00491058 RMS(Int)= 0.10136296 XScale= 2.25112927 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00491051 RMS(Int)= 1.11495239 XScale= 0.16365112 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00451767 RMS(Int)= 1.11498247 XScale= 0.16365500 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00090353 RMS(Int)= 1.11526436 XScale= 0.16368998 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00018071 RMS(Int)= 0.10120406 XScale= 2.24671495 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00018071 RMS(Int)= 0.10104517 XScale= 2.24231792 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00018071 RMS(Int)= 0.10088627 XScale= 2.23793808 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00018071 RMS(Int)= 0.10072738 XScale= 2.23357534 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00018071 RMS(Int)= 1.11526435 XScale= 0.16368998 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00017955 RMS(Int)= 1.11526444 XScale= 0.16368999 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00003591 RMS(Int)= 1.11527584 XScale= 0.16369136 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000718 RMS(Int)= 1.11527812 XScale= 0.16369163 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.10072612 XScale= 2.23354073 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000144 RMS(Int)= 1.11527846 XScale= 0.16369167 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000144 RMS(Int)= 1.11527846 XScale= 0.16369167 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.10072587 XScale= 2.23353380 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000029 RMS(Int)= 1.11527852 XScale= 0.16369168 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000029 RMS(Int)= 1.11527852 XScale= 0.16369168 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.10072582 XScale= 2.23353242 ClnCor: largest displacement from symmetrization is 4.87D-14 for atom 4. 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 3.13775 -0.01414 -0.07407 0.02409 -0.02256 3.11518 R2 3.55596 -0.03975 -0.29739 -0.02471 -0.14236 3.41360 R3 3.55596 -0.03975 -0.29739 -0.02471 -0.14236 3.41360 A1 1.61599 -0.00632 -0.05133 -0.04518 -0.04519 1.57080 A2 1.61599 -0.00632 -0.05133 -0.04518 -0.04519 1.57080 A3 3.23197 -0.01263 -0.10266 -0.09037 -0.09038 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039751 0.000450 NO RMS Force 0.021212 0.000300 NO Maximum Displacement 0.138735 0.001800 NO RMS Displacement 0.092403 0.001200 NO Predicted change in Energy=-1.217697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.349621 0.000000 2 9 0 0.000000 1.298862 0.000000 3 9 0 -1.806399 -0.349621 0.000000 4 9 0 1.806399 -0.349621 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.648483 0.000000 3 F 1.806399 2.445521 0.000000 4 F 1.806399 2.445521 3.612799 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.337190 2 9 0 0.000000 0.000000 -1.311293 3 9 0 0.000000 1.806399 0.337190 4 9 0 0.000000 -1.806399 0.337190 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3376033 4.0760791 3.0638491 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 185.6746363252 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.88D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.460595586 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 0.000000000 -0.002895140 0.000000000 2 9 0.000000000 -0.005207881 0.000000000 3 9 0.024954065 0.004051511 0.000000000 4 9 -0.024954065 0.004051511 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024954065 RMS 0.010463205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024954065 RMS 0.013228991 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= -1.12D-02 DEPred=-1.22D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9259D-01 Trust test= 9.16D-01 RLast= 2.31D-01 DXMaxT set to 6.93D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39685 R2 0.00469 0.13571 R3 0.00469 -0.01974 0.13571 A1 -0.02032 -0.02974 -0.02974 0.24116 A2 -0.02032 -0.02974 -0.02974 -0.00884 0.24116 A3 0.00528 0.00960 0.00960 0.00148 0.00148 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00470 A4 0.00000 0.00230 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07044 0.12741 0.15545 0.25000 Eigenvalues --- 0.39753 RFO step: Lambda=-7.95415834D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.02022. Iteration 1 RMS(Cart)= 0.00934225 RMS(Int)= 1.11331860 Iteration 2 RMS(Cart)= 0.08407766 RMS(Int)= 1.10379471 Iteration 3 RMS(Cart)= 0.00906672 RMS(Int)= 1.03376482 Iteration 4 RMS(Cart)= 0.00893587 RMS(Int)= 0.96435023 Iteration 5 RMS(Cart)= 0.00922908 RMS(Int)= 0.89561430 Iteration 6 RMS(Cart)= 0.00959305 RMS(Int)= 0.82763738 Iteration 7 RMS(Cart)= 0.00991887 RMS(Int)= 0.76060177 Iteration 8 RMS(Cart)= 0.01005173 RMS(Int)= 0.69511034 Iteration 9 RMS(Cart)= 0.00968825 RMS(Int)= 0.63338123 Iteration 10 RMS(Cart)= 0.00814471 RMS(Int)= 0.58286516 Iteration 11 RMS(Cart)= 0.00467281 RMS(Int)= 0.55690662 Iteration 12 RMS(Cart)= 0.00194427 RMS(Int)= 0.54720722 Iteration 13 RMS(Cart)= 0.00137527 RMS(Int)= 0.54039126 Iteration 14 RMS(Cart)= 0.00119292 RMS(Int)= 0.53441634 Iteration 15 RMS(Cart)= 0.00110482 RMS(Int)= 0.52880109 Iteration 16 RMS(Cart)= 0.00105257 RMS(Int)= 0.52336163 Iteration 17 RMS(Cart)= 0.00101784 RMS(Int)= 0.51800393 Iteration 18 RMS(Cart)= 0.00099318 RMS(Int)= 0.51266666 Iteration 19 RMS(Cart)= 0.00097513 RMS(Int)= 0.50729849 Iteration 20 RMS(Cart)= 0.00096176 RMS(Int)= 0.50184367 Iteration 21 RMS(Cart)= 0.00095247 RMS(Int)= 0.49622392 Iteration 22 RMS(Cart)= 0.00094703 RMS(Int)= 0.49029979 Iteration 23 RMS(Cart)= 0.00094622 RMS(Int)= 0.48374373 Iteration 24 RMS(Cart)= 0.00095288 RMS(Int)= 0.47532006 Iteration 25 RMS(Cart)= 0.00097929 RMS(Int)= 0.40147439 New curvilinear step failed, DQL= 3.13D+00 SP=-9.59D-01. ITry= 1 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00934842 RMS(Int)= 1.11331044 Iteration 2 RMS(Cart)= 0.08413207 RMS(Int)= 1.10379555 Iteration 3 RMS(Cart)= 0.00909294 RMS(Int)= 1.03376905 Iteration 4 RMS(Cart)= 0.00896189 RMS(Int)= 0.96436158 Iteration 5 RMS(Cart)= 0.00925537 RMS(Int)= 0.89563639 Iteration 6 RMS(Cart)= 0.00961963 RMS(Int)= 0.82767367 Iteration 7 RMS(Cart)= 0.00994566 RMS(Int)= 0.76065486 Iteration 8 RMS(Cart)= 0.01007863 RMS(Int)= 0.69517993 Iteration 9 RMS(Cart)= 0.00971527 RMS(Int)= 0.63345899 Iteration 10 RMS(Cart)= 0.00817060 RMS(Int)= 0.58292531 Iteration 11 RMS(Cart)= 0.00469153 RMS(Int)= 0.55693147 Iteration 12 RMS(Cart)= 0.00195066 RMS(Int)= 0.54722785 Iteration 13 RMS(Cart)= 0.00137913 RMS(Int)= 0.54041239 Iteration 14 RMS(Cart)= 0.00119615 RMS(Int)= 0.53443850 Iteration 15 RMS(Cart)= 0.00110778 RMS(Int)= 0.52882427 Iteration 16 RMS(Cart)= 0.00105540 RMS(Int)= 0.52338588 Iteration 17 RMS(Cart)= 0.00102058 RMS(Int)= 0.51802921 Iteration 18 RMS(Cart)= 0.00099587 RMS(Int)= 0.51269295 Iteration 19 RMS(Cart)= 0.00097776 RMS(Int)= 0.50732580 Iteration 20 RMS(Cart)= 0.00096438 RMS(Int)= 0.50187204 Iteration 21 RMS(Cart)= 0.00095507 RMS(Int)= 0.49625350 Iteration 22 RMS(Cart)= 0.00094963 RMS(Int)= 0.49033097 Iteration 23 RMS(Cart)= 0.00094882 RMS(Int)= 0.48377766 Iteration 24 RMS(Cart)= 0.00095549 RMS(Int)= 0.47536261 Iteration 25 RMS(Cart)= 0.00098190 RMS(Int)= 0.40382897 New curvilinear step failed, DQL= 3.13D+00 SP=-9.60D-01. ITry= 2 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00935494 RMS(Int)= 1.11330249 Iteration 2 RMS(Cart)= 0.08418958 RMS(Int)= 1.10379639 Iteration 3 RMS(Cart)= 0.00911917 RMS(Int)= 1.03377329 Iteration 4 RMS(Cart)= 0.00898791 RMS(Int)= 0.96437297 Iteration 5 RMS(Cart)= 0.00928167 RMS(Int)= 0.89565853 Iteration 6 RMS(Cart)= 0.00964620 RMS(Int)= 0.82771005 Iteration 7 RMS(Cart)= 0.00997243 RMS(Int)= 0.76070809 Iteration 8 RMS(Cart)= 0.01010556 RMS(Int)= 0.69524972 Iteration 9 RMS(Cart)= 0.00974225 RMS(Int)= 0.63353697 Iteration 10 RMS(Cart)= 0.00819651 RMS(Int)= 0.58298567 Iteration 11 RMS(Cart)= 0.00471029 RMS(Int)= 0.55695640 Iteration 12 RMS(Cart)= 0.00195705 RMS(Int)= 0.54724853 Iteration 13 RMS(Cart)= 0.00138299 RMS(Int)= 0.54043356 Iteration 14 RMS(Cart)= 0.00119939 RMS(Int)= 0.53446071 Iteration 15 RMS(Cart)= 0.00111075 RMS(Int)= 0.52884757 Iteration 16 RMS(Cart)= 0.00105823 RMS(Int)= 0.52341026 Iteration 17 RMS(Cart)= 0.00102332 RMS(Int)= 0.51805463 Iteration 18 RMS(Cart)= 0.00099855 RMS(Int)= 0.51271937 Iteration 19 RMS(Cart)= 0.00098041 RMS(Int)= 0.50735324 Iteration 20 RMS(Cart)= 0.00096700 RMS(Int)= 0.50190053 Iteration 21 RMS(Cart)= 0.00095767 RMS(Int)= 0.49628320 Iteration 22 RMS(Cart)= 0.00095222 RMS(Int)= 0.49036227 Iteration 23 RMS(Cart)= 0.00095141 RMS(Int)= 0.48381170 Iteration 24 RMS(Cart)= 0.00095809 RMS(Int)= 0.47540523 Iteration 25 RMS(Cart)= 0.00098452 RMS(Int)= 0.40602888 New curvilinear step failed, DQL= 3.13D+00 SP=-9.61D-01. ITry= 3 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00936180 RMS(Int)= 1.11329477 Iteration 2 RMS(Cart)= 0.08425018 RMS(Int)= 1.10379723 Iteration 3 RMS(Cart)= 0.00914541 RMS(Int)= 1.03377754 Iteration 4 RMS(Cart)= 0.00901394 RMS(Int)= 0.96438438 Iteration 5 RMS(Cart)= 0.00930796 RMS(Int)= 0.89568072 Iteration 6 RMS(Cart)= 0.00967277 RMS(Int)= 0.82774652 Iteration 7 RMS(Cart)= 0.00999920 RMS(Int)= 0.76076144 Iteration 8 RMS(Cart)= 0.01013247 RMS(Int)= 0.69531969 Iteration 9 RMS(Cart)= 0.00976922 RMS(Int)= 0.63361516 Iteration 10 RMS(Cart)= 0.00822243 RMS(Int)= 0.58304625 Iteration 11 RMS(Cart)= 0.00472911 RMS(Int)= 0.55698142 Iteration 12 RMS(Cart)= 0.00196346 RMS(Int)= 0.54726927 Iteration 13 RMS(Cart)= 0.00138686 RMS(Int)= 0.54045480 Iteration 14 RMS(Cart)= 0.00120262 RMS(Int)= 0.53448297 Iteration 15 RMS(Cart)= 0.00111372 RMS(Int)= 0.52887093 Iteration 16 RMS(Cart)= 0.00106105 RMS(Int)= 0.52343469 Iteration 17 RMS(Cart)= 0.00102606 RMS(Int)= 0.51808010 Iteration 18 RMS(Cart)= 0.00100123 RMS(Int)= 0.51274586 Iteration 19 RMS(Cart)= 0.00098306 RMS(Int)= 0.50738074 Iteration 20 RMS(Cart)= 0.00096962 RMS(Int)= 0.50192910 Iteration 21 RMS(Cart)= 0.00096028 RMS(Int)= 0.49631298 Iteration 22 RMS(Cart)= 0.00095481 RMS(Int)= 0.49039364 Iteration 23 RMS(Cart)= 0.00095401 RMS(Int)= 0.48384582 Iteration 24 RMS(Cart)= 0.00096070 RMS(Int)= 0.47544790 Iteration 25 RMS(Cart)= 0.00098713 RMS(Int)= 0.40810168 New curvilinear step failed, DQL= 3.13D+00 SP=-9.61D-01. ITry= 4 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00936900 RMS(Int)= 1.11328726 Iteration 2 RMS(Cart)= 0.08431388 RMS(Int)= 1.10379807 Iteration 3 RMS(Cart)= 0.00917167 RMS(Int)= 1.03378180 Iteration 4 RMS(Cart)= 0.00903997 RMS(Int)= 0.96439582 Iteration 5 RMS(Cart)= 0.00933426 RMS(Int)= 0.89570298 Iteration 6 RMS(Cart)= 0.00969934 RMS(Int)= 0.82778309 Iteration 7 RMS(Cart)= 0.01002596 RMS(Int)= 0.76081494 Iteration 8 RMS(Cart)= 0.01015936 RMS(Int)= 0.69538984 Iteration 9 RMS(Cart)= 0.00979618 RMS(Int)= 0.63369358 Iteration 10 RMS(Cart)= 0.00824836 RMS(Int)= 0.58310707 Iteration 11 RMS(Cart)= 0.00474798 RMS(Int)= 0.55700653 Iteration 12 RMS(Cart)= 0.00196987 RMS(Int)= 0.54729007 Iteration 13 RMS(Cart)= 0.00139072 RMS(Int)= 0.54047609 Iteration 14 RMS(Cart)= 0.00120585 RMS(Int)= 0.53450529 Iteration 15 RMS(Cart)= 0.00111669 RMS(Int)= 0.52889435 Iteration 16 RMS(Cart)= 0.00106388 RMS(Int)= 0.52345919 Iteration 17 RMS(Cart)= 0.00102880 RMS(Int)= 0.51810564 Iteration 18 RMS(Cart)= 0.00100391 RMS(Int)= 0.51277242 Iteration 19 RMS(Cart)= 0.00098571 RMS(Int)= 0.50740831 Iteration 20 RMS(Cart)= 0.00097224 RMS(Int)= 0.50195773 Iteration 21 RMS(Cart)= 0.00096288 RMS(Int)= 0.49634283 Iteration 22 RMS(Cart)= 0.00095741 RMS(Int)= 0.49042509 Iteration 23 RMS(Cart)= 0.00095660 RMS(Int)= 0.48388002 Iteration 24 RMS(Cart)= 0.00096330 RMS(Int)= 0.47549064 Iteration 25 RMS(Cart)= 0.00098974 RMS(Int)= 0.41005816 New curvilinear step failed, DQL= 3.13D+00 SP=-9.62D-01. ITry= 5 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00937654 RMS(Int)= 1.11327997 Iteration 2 RMS(Cart)= 0.08438066 RMS(Int)= 1.10379891 Iteration 3 RMS(Cart)= 0.00919793 RMS(Int)= 1.03378608 Iteration 4 RMS(Cart)= 0.00906601 RMS(Int)= 0.96440729 Iteration 5 RMS(Cart)= 0.00936055 RMS(Int)= 0.89572529 Iteration 6 RMS(Cart)= 0.00972590 RMS(Int)= 0.82781974 Iteration 7 RMS(Cart)= 0.01005270 RMS(Int)= 0.76086857 Iteration 8 RMS(Cart)= 0.01018625 RMS(Int)= 0.69546017 Iteration 9 RMS(Cart)= 0.00982314 RMS(Int)= 0.63377222 Iteration 10 RMS(Cart)= 0.00827432 RMS(Int)= 0.58316811 Iteration 11 RMS(Cart)= 0.00476689 RMS(Int)= 0.55703174 Iteration 12 RMS(Cart)= 0.00197635 RMS(Int)= 0.54731059 Iteration 13 RMS(Cart)= 0.00139458 RMS(Int)= 0.54049715 Iteration 14 RMS(Cart)= 0.00120908 RMS(Int)= 0.53452742 Iteration 15 RMS(Cart)= 0.00111965 RMS(Int)= 0.52891759 Iteration 16 RMS(Cart)= 0.00106670 RMS(Int)= 0.52348351 Iteration 17 RMS(Cart)= 0.00103154 RMS(Int)= 0.51813101 Iteration 18 RMS(Cart)= 0.00100660 RMS(Int)= 0.51279880 Iteration 19 RMS(Cart)= 0.00098835 RMS(Int)= 0.50743571 Iteration 20 RMS(Cart)= 0.00097485 RMS(Int)= 0.50198619 Iteration 21 RMS(Cart)= 0.00096548 RMS(Int)= 0.49637250 Iteration 22 RMS(Cart)= 0.00096000 RMS(Int)= 0.49045634 Iteration 23 RMS(Cart)= 0.00095919 RMS(Int)= 0.48391400 Iteration 24 RMS(Cart)= 0.00096591 RMS(Int)= 0.47553303 Iteration 25 RMS(Cart)= 0.00099235 RMS(Int)= 0.41188018 New curvilinear step failed, DQL= 3.13D+00 SP=-9.63D-01. ITry= 6 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00938443 RMS(Int)= 1.11327290 Iteration 2 RMS(Cart)= 0.08445052 RMS(Int)= 1.10379975 Iteration 3 RMS(Cart)= 0.00922420 RMS(Int)= 1.03379037 Iteration 4 RMS(Cart)= 0.00909205 RMS(Int)= 0.96441879 Iteration 5 RMS(Cart)= 0.00938685 RMS(Int)= 0.89574766 Iteration 6 RMS(Cart)= 0.00975245 RMS(Int)= 0.82785649 Iteration 7 RMS(Cart)= 0.01007944 RMS(Int)= 0.76092232 Iteration 8 RMS(Cart)= 0.01021312 RMS(Int)= 0.69553068 Iteration 9 RMS(Cart)= 0.00985009 RMS(Int)= 0.63385108 Iteration 10 RMS(Cart)= 0.00830029 RMS(Int)= 0.58322939 Iteration 11 RMS(Cart)= 0.00478586 RMS(Int)= 0.55705704 Iteration 12 RMS(Cart)= 0.00198279 RMS(Int)= 0.54733150 Iteration 13 RMS(Cart)= 0.00139844 RMS(Int)= 0.54051855 Iteration 14 RMS(Cart)= 0.00121231 RMS(Int)= 0.53454985 Iteration 15 RMS(Cart)= 0.00112262 RMS(Int)= 0.52894113 Iteration 16 RMS(Cart)= 0.00106953 RMS(Int)= 0.52350813 Iteration 17 RMS(Cart)= 0.00103427 RMS(Int)= 0.51815667 Iteration 18 RMS(Cart)= 0.00100928 RMS(Int)= 0.51282548 Iteration 19 RMS(Cart)= 0.00099099 RMS(Int)= 0.50746340 Iteration 20 RMS(Cart)= 0.00097747 RMS(Int)= 0.50201496 Iteration 21 RMS(Cart)= 0.00096808 RMS(Int)= 0.49640248 Iteration 22 RMS(Cart)= 0.00096259 RMS(Int)= 0.49048793 Iteration 23 RMS(Cart)= 0.00096179 RMS(Int)= 0.48394834 Iteration 24 RMS(Cart)= 0.00096851 RMS(Int)= 0.47557589 Iteration 25 RMS(Cart)= 0.00099496 RMS(Int)= 0.41363301 New curvilinear step failed, DQL= 3.13D+00 SP=-9.63D-01. ITry= 7 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00939266 RMS(Int)= 1.11326605 Iteration 2 RMS(Cart)= 0.08452345 RMS(Int)= 1.10380060 Iteration 3 RMS(Cart)= 0.00925049 RMS(Int)= 1.03379466 Iteration 4 RMS(Cart)= 0.00911810 RMS(Int)= 0.96443032 Iteration 5 RMS(Cart)= 0.00941314 RMS(Int)= 0.89577008 Iteration 6 RMS(Cart)= 0.00977899 RMS(Int)= 0.82789333 Iteration 7 RMS(Cart)= 0.01010616 RMS(Int)= 0.76097622 Iteration 8 RMS(Cart)= 0.01023997 RMS(Int)= 0.69560136 Iteration 9 RMS(Cart)= 0.00987704 RMS(Int)= 0.63393016 Iteration 10 RMS(Cart)= 0.00832627 RMS(Int)= 0.58329089 Iteration 11 RMS(Cart)= 0.00480488 RMS(Int)= 0.55708244 Iteration 12 RMS(Cart)= 0.00198925 RMS(Int)= 0.54735247 Iteration 13 RMS(Cart)= 0.00140231 RMS(Int)= 0.54054000 Iteration 14 RMS(Cart)= 0.00121554 RMS(Int)= 0.53457234 Iteration 15 RMS(Cart)= 0.00112558 RMS(Int)= 0.52896472 Iteration 16 RMS(Cart)= 0.00107235 RMS(Int)= 0.52353280 Iteration 17 RMS(Cart)= 0.00103701 RMS(Int)= 0.51818239 Iteration 18 RMS(Cart)= 0.00101195 RMS(Int)= 0.51285222 Iteration 19 RMS(Cart)= 0.00099364 RMS(Int)= 0.50749117 Iteration 20 RMS(Cart)= 0.00098008 RMS(Int)= 0.50204380 Iteration 21 RMS(Cart)= 0.00097067 RMS(Int)= 0.49643254 Iteration 22 RMS(Cart)= 0.00096518 RMS(Int)= 0.49051959 Iteration 23 RMS(Cart)= 0.00096438 RMS(Int)= 0.48398275 Iteration 24 RMS(Cart)= 0.00097111 RMS(Int)= 0.47561882 Iteration 25 RMS(Cart)= 0.00099757 RMS(Int)= 0.41529522 New curvilinear step failed, DQL= 3.13D+00 SP=-9.64D-01. ITry= 8 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00940123 RMS(Int)= 1.11325942 Iteration 2 RMS(Cart)= 0.08459944 RMS(Int)= 1.10380144 Iteration 3 RMS(Cart)= 0.00927678 RMS(Int)= 1.03379897 Iteration 4 RMS(Cart)= 0.00914415 RMS(Int)= 0.96444188 Iteration 5 RMS(Cart)= 0.00943944 RMS(Int)= 0.89579257 Iteration 6 RMS(Cart)= 0.00980553 RMS(Int)= 0.82793027 Iteration 7 RMS(Cart)= 0.01013287 RMS(Int)= 0.76103024 Iteration 8 RMS(Cart)= 0.01026682 RMS(Int)= 0.69567222 Iteration 9 RMS(Cart)= 0.00990397 RMS(Int)= 0.63400947 Iteration 10 RMS(Cart)= 0.00835228 RMS(Int)= 0.58335263 Iteration 11 RMS(Cart)= 0.00482396 RMS(Int)= 0.55710793 Iteration 12 RMS(Cart)= 0.00199571 RMS(Int)= 0.54737349 Iteration 13 RMS(Cart)= 0.00140617 RMS(Int)= 0.54056150 Iteration 14 RMS(Cart)= 0.00121876 RMS(Int)= 0.53459488 Iteration 15 RMS(Cart)= 0.00112854 RMS(Int)= 0.52898837 Iteration 16 RMS(Cart)= 0.00107517 RMS(Int)= 0.52355754 Iteration 17 RMS(Cart)= 0.00103974 RMS(Int)= 0.51820818 Iteration 18 RMS(Cart)= 0.00101463 RMS(Int)= 0.51287903 Iteration 19 RMS(Cart)= 0.00099629 RMS(Int)= 0.50751900 Iteration 20 RMS(Cart)= 0.00098270 RMS(Int)= 0.50207270 Iteration 21 RMS(Cart)= 0.00097327 RMS(Int)= 0.49646266 Iteration 22 RMS(Cart)= 0.00096777 RMS(Int)= 0.49055132 Iteration 23 RMS(Cart)= 0.00096697 RMS(Int)= 0.48401724 Iteration 24 RMS(Cart)= 0.00097372 RMS(Int)= 0.47566180 Iteration 25 RMS(Cart)= 0.00100018 RMS(Int)= 0.41687366 New curvilinear step failed, DQL= 3.13D+00 SP=-9.64D-01. ITry= 9 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00941013 RMS(Int)= 1.11325301 Iteration 2 RMS(Cart)= 0.08467848 RMS(Int)= 1.10380228 Iteration 3 RMS(Cart)= 0.00930309 RMS(Int)= 1.03380329 Iteration 4 RMS(Cart)= 0.00917020 RMS(Int)= 0.96445347 Iteration 5 RMS(Cart)= 0.00946573 RMS(Int)= 0.89581510 Iteration 6 RMS(Cart)= 0.00983207 RMS(Int)= 0.82796729 Iteration 7 RMS(Cart)= 0.01015957 RMS(Int)= 0.76108440 Iteration 8 RMS(Cart)= 0.01029365 RMS(Int)= 0.69574326 Iteration 9 RMS(Cart)= 0.00993090 RMS(Int)= 0.63408900 Iteration 10 RMS(Cart)= 0.00837830 RMS(Int)= 0.58341460 Iteration 11 RMS(Cart)= 0.00484308 RMS(Int)= 0.55713351 Iteration 12 RMS(Cart)= 0.00200219 RMS(Int)= 0.54739457 Iteration 13 RMS(Cart)= 0.00141004 RMS(Int)= 0.54058306 Iteration 14 RMS(Cart)= 0.00122199 RMS(Int)= 0.53461748 Iteration 15 RMS(Cart)= 0.00113150 RMS(Int)= 0.52901208 Iteration 16 RMS(Cart)= 0.00107799 RMS(Int)= 0.52358234 Iteration 17 RMS(Cart)= 0.00104248 RMS(Int)= 0.51823402 Iteration 18 RMS(Cart)= 0.00101731 RMS(Int)= 0.51290590 Iteration 19 RMS(Cart)= 0.00099893 RMS(Int)= 0.50754690 Iteration 20 RMS(Cart)= 0.00098531 RMS(Int)= 0.50210167 Iteration 21 RMS(Cart)= 0.00097587 RMS(Int)= 0.49649286 Iteration 22 RMS(Cart)= 0.00097036 RMS(Int)= 0.49058313 Iteration 23 RMS(Cart)= 0.00096956 RMS(Int)= 0.48405180 Iteration 24 RMS(Cart)= 0.00097632 RMS(Int)= 0.47570485 Iteration 25 RMS(Cart)= 0.00100279 RMS(Int)= 0.41837456 New curvilinear step failed, DQL= 3.13D+00 SP=-9.65D-01. ITry=10 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01868450 RMS(Int)= 1.11277529 XScale= 0.07602205 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00373690 RMS(Int)= 1.11367556 XScale= 0.07603046 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00074738 RMS(Int)= 1.11387546 XScale= 0.07603079 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00014948 RMS(Int)= 1.11391624 XScale= 0.07603081 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002990 RMS(Int)= 1.11392442 XScale= 0.07603081 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000598 RMS(Int)= 1.11392606 XScale= 0.07603081 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000120 RMS(Int)= 1.11392639 XScale= 0.07603081 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 1.11392645 XScale= 0.07603081 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.08444895 XScale=************ ClnCor: largest displacement from symmetrization is 1.62D-17 for atom 1. 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 3.11518 -0.00521 -0.02302 0.01376 0.00000 3.11518 R2 3.41360 -0.02495 -0.14524 -0.00458 0.00000 3.41360 R3 3.41360 -0.02495 -0.14524 -0.00458 0.00000 3.41360 A1 1.57080 -0.00461 -0.04610 0.00125 0.00000 1.57080 A2 1.57080 -0.00461 -0.04610 0.00125 0.00000 1.57080 A3 3.14159 -0.00922 -0.09221 0.00250 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024954 0.000450 NO RMS Force 0.013229 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.488421D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.349621 0.000000 2 9 0 0.000000 1.298862 0.000000 3 9 0 -1.806399 -0.349621 0.000000 4 9 0 1.806399 -0.349621 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.648483 0.000000 3 F 1.806399 2.445521 0.000000 4 F 1.806399 2.445521 3.612798 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.337190 2 9 0 0.000000 0.000000 -1.311293 3 9 0 0.000000 1.806399 0.337190 4 9 0 0.000000 -1.806399 0.337190 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3376036 4.0760793 3.0638493 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 185.6746395359 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.88D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.460595590 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 0.000000000 -0.002895181 0.000000000 2 9 0.000000000 -0.005207845 0.000000000 3 9 0.024954051 0.004051513 0.000000000 4 9 -0.024954051 0.004051513 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024954051 RMS 0.010463200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024954051 RMS 0.013228983 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 1 2 4 DE= -4.49D-09 DEPred=-4.49D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.22D-07 DXMaxT set to 6.93D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39727 R2 0.00468 0.13569 R3 0.00468 -0.01975 0.13569 A1 -0.01877 -0.02935 -0.02935 0.23822 A2 -0.01877 -0.02935 -0.02935 -0.01178 0.23822 A3 0.00364 0.00928 0.00928 0.00282 0.00282 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00479 A4 0.00000 0.00230 D1 0.00000 0.00000 0.00230 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07039 0.12729 0.15545 0.25000 Eigenvalues --- 0.39796 RFO step: Lambda=-1.31257934D-02 EMin= 2.30000000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01402369 RMS(Int)= 1.11683256 Iteration 2 RMS(Cart)= 0.13264834 RMS(Int)= 1.10392995 Iteration 3 RMS(Cart)= 0.01644141 RMS(Int)= 1.03534273 Iteration 4 RMS(Cart)= 0.01521759 RMS(Int)= 0.96857137 Iteration 5 RMS(Cart)= 0.01533650 RMS(Int)= 0.90376116 Iteration 6 RMS(Cart)= 0.01555100 RMS(Int)= 0.84091888 Iteration 7 RMS(Cart)= 0.01574502 RMS(Int)= 0.77994604 Iteration 8 RMS(Cart)= 0.01584449 RMS(Int)= 0.72066506 Iteration 9 RMS(Cart)= 0.01568531 RMS(Int)= 0.66320905 Iteration 10 RMS(Cart)= 0.01468316 RMS(Int)= 0.60981163 Iteration 11 RMS(Cart)= 0.01127113 RMS(Int)= 0.57012899 Iteration 12 RMS(Cart)= 0.00485473 RMS(Int)= 0.55534115 Iteration 13 RMS(Cart)= 0.00241707 RMS(Int)= 0.54830319 Iteration 14 RMS(Cart)= 0.00195484 RMS(Int)= 0.54256729 Iteration 15 RMS(Cart)= 0.00177766 RMS(Int)= 0.53727446 Iteration 16 RMS(Cart)= 0.00168555 RMS(Int)= 0.53217211 Iteration 17 RMS(Cart)= 0.00162995 RMS(Int)= 0.52714880 Iteration 18 RMS(Cart)= 0.00159366 RMS(Int)= 0.52214065 Iteration 19 RMS(Cart)= 0.00156917 RMS(Int)= 0.51710090 Iteration 20 RMS(Cart)= 0.00155283 RMS(Int)= 0.51198541 Iteration 21 RMS(Cart)= 0.00154281 RMS(Int)= 0.50674053 Iteration 22 RMS(Cart)= 0.00153844 RMS(Int)= 0.50128404 Iteration 23 RMS(Cart)= 0.00154006 RMS(Int)= 0.49545768 Iteration 24 RMS(Cart)= 0.00154969 RMS(Int)= 0.48885265 Iteration 25 RMS(Cart)= 0.00157408 RMS(Int)= 0.47955632 New curvilinear step failed, DQL= 3.13D+00 SP=-9.58D-01. ITry= 1 IFail=1 DXMaxC= 2.17D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01319650 RMS(Int)= 1.11561081 Iteration 2 RMS(Cart)= 0.11876449 RMS(Int)= 1.10389723 Iteration 3 RMS(Cart)= 0.01470228 RMS(Int)= 1.03490519 Iteration 4 RMS(Cart)= 0.01387350 RMS(Int)= 0.96741335 Iteration 5 RMS(Cart)= 0.01407588 RMS(Int)= 0.90154414 Iteration 6 RMS(Cart)= 0.01436528 RMS(Int)= 0.83732863 Iteration 7 RMS(Cart)= 0.01462435 RMS(Int)= 0.77473708 Iteration 8 RMS(Cart)= 0.01475086 RMS(Int)= 0.71375651 Iteration 9 RMS(Cart)= 0.01452982 RMS(Int)= 0.65493679 Iteration 10 RMS(Cart)= 0.01329411 RMS(Int)= 0.60166352 Iteration 11 RMS(Cart)= 0.00950402 RMS(Int)= 0.56552116 Iteration 12 RMS(Cart)= 0.00379060 RMS(Int)= 0.55307779 Iteration 13 RMS(Cart)= 0.00216183 RMS(Int)= 0.54617265 Iteration 14 RMS(Cart)= 0.00179469 RMS(Int)= 0.54038838 Iteration 15 RMS(Cart)= 0.00164281 RMS(Int)= 0.53501563 Iteration 16 RMS(Cart)= 0.00156066 RMS(Int)= 0.52982647 Iteration 17 RMS(Cart)= 0.00150945 RMS(Int)= 0.52471575 Iteration 18 RMS(Cart)= 0.00147523 RMS(Int)= 0.51962127 Iteration 19 RMS(Cart)= 0.00145152 RMS(Int)= 0.51449570 Iteration 20 RMS(Cart)= 0.00143517 RMS(Int)= 0.50929262 Iteration 21 RMS(Cart)= 0.00142464 RMS(Int)= 0.50395342 Iteration 22 RMS(Cart)= 0.00141942 RMS(Int)= 0.49838476 Iteration 23 RMS(Cart)= 0.00141999 RMS(Int)= 0.49239834 Iteration 24 RMS(Cart)= 0.00142866 RMS(Int)= 0.48546790 Iteration 25 RMS(Cart)= 0.00145340 RMS(Int)= 0.47449041 New curvilinear step failed, DQL= 3.13D+00 SP=-9.63D-01. ITry= 2 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01173022 RMS(Int)= 1.11458613 Iteration 2 RMS(Cart)= 0.10556939 RMS(Int)= 1.10386908 Iteration 3 RMS(Cart)= 0.01299919 RMS(Int)= 1.03451381 Iteration 4 RMS(Cart)= 0.01247716 RMS(Int)= 0.96636632 Iteration 5 RMS(Cart)= 0.01273648 RMS(Int)= 0.89952627 Iteration 6 RMS(Cart)= 0.01307671 RMS(Int)= 0.83404417 Iteration 7 RMS(Cart)= 0.01338011 RMS(Int)= 0.76995749 Iteration 8 RMS(Cart)= 0.01352012 RMS(Int)= 0.70743126 Iteration 9 RMS(Cart)= 0.01323856 RMS(Int)= 0.64748347 Iteration 10 RMS(Cart)= 0.01181666 RMS(Int)= 0.59473391 Iteration 11 RMS(Cart)= 0.00786254 RMS(Int)= 0.56208735 Iteration 12 RMS(Cart)= 0.00306184 RMS(Int)= 0.55102381 Iteration 13 RMS(Cart)= 0.00192283 RMS(Int)= 0.54419274 Iteration 14 RMS(Cart)= 0.00162689 RMS(Int)= 0.53835629 Iteration 15 RMS(Cart)= 0.00149680 RMS(Int)= 0.53290717 Iteration 16 RMS(Cart)= 0.00142390 RMS(Int)= 0.52763663 Iteration 17 RMS(Cart)= 0.00137745 RMS(Int)= 0.52244476 Iteration 18 RMS(Cart)= 0.00134560 RMS(Int)= 0.51727011 Iteration 19 RMS(Cart)= 0.00132309 RMS(Int)= 0.51206450 Iteration 20 RMS(Cart)= 0.00130718 RMS(Int)= 0.50677890 Iteration 21 RMS(Cart)= 0.00129657 RMS(Int)= 0.50134916 Iteration 22 RMS(Cart)= 0.00129089 RMS(Int)= 0.49566916 Iteration 23 RMS(Cart)= 0.00129077 RMS(Int)= 0.48951434 Iteration 24 RMS(Cart)= 0.00129878 RMS(Int)= 0.48220056 Iteration 25 RMS(Cart)= 0.00132419 RMS(Int)= 0.46818268 New curvilinear step failed, DQL= 3.13D+00 SP=-9.68D-01. ITry= 3 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01026394 RMS(Int)= 1.11368127 Iteration 2 RMS(Cart)= 0.09237411 RMS(Int)= 1.10384165 Iteration 3 RMS(Cart)= 0.01131857 RMS(Int)= 1.03416452 Iteration 4 RMS(Cart)= 0.01103215 RMS(Int)= 0.96542976 Iteration 5 RMS(Cart)= 0.01132366 RMS(Int)= 0.89771431 Iteration 6 RMS(Cart)= 0.01169076 RMS(Int)= 0.83108382 Iteration 7 RMS(Cart)= 0.01201795 RMS(Int)= 0.76564023 Iteration 8 RMS(Cart)= 0.01216055 RMS(Int)= 0.70173452 Iteration 9 RMS(Cart)= 0.01182931 RMS(Int)= 0.64088756 Iteration 10 RMS(Cart)= 0.01029124 RMS(Int)= 0.58896585 Iteration 11 RMS(Cart)= 0.00639602 RMS(Int)= 0.55949309 Iteration 12 RMS(Cart)= 0.00252778 RMS(Int)= 0.54922429 Iteration 13 RMS(Cart)= 0.00169319 RMS(Int)= 0.54242102 Iteration 14 RMS(Cart)= 0.00145181 RMS(Int)= 0.53652763 Iteration 15 RMS(Cart)= 0.00134055 RMS(Int)= 0.53100543 Iteration 16 RMS(Cart)= 0.00127643 RMS(Int)= 0.52565926 Iteration 17 RMS(Cart)= 0.00123472 RMS(Int)= 0.52039259 Iteration 18 RMS(Cart)= 0.00120566 RMS(Int)= 0.51514439 Iteration 19 RMS(Cart)= 0.00118468 RMS(Int)= 0.50986526 Iteration 20 RMS(Cart)= 0.00116959 RMS(Int)= 0.50450337 Iteration 21 RMS(Cart)= 0.00115928 RMS(Int)= 0.49898864 Iteration 22 RMS(Cart)= 0.00115349 RMS(Int)= 0.49320113 Iteration 23 RMS(Cart)= 0.00115294 RMS(Int)= 0.48687492 Iteration 24 RMS(Cart)= 0.00116040 RMS(Int)= 0.47912334 Iteration 25 RMS(Cart)= 0.00118665 RMS(Int)= 0.45850848 New curvilinear step failed, DQL= 3.13D+00 SP=-9.71D-01. ITry= 4 IFail=1 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00879766 RMS(Int)= 1.11289650 Iteration 2 RMS(Cart)= 0.07917863 RMS(Int)= 1.10381465 Iteration 3 RMS(Cart)= 0.00965856 RMS(Int)= 1.03385874 Iteration 4 RMS(Cart)= 0.00954321 RMS(Int)= 0.96460825 Iteration 5 RMS(Cart)= 0.00984361 RMS(Int)= 0.89611950 Iteration 6 RMS(Cart)= 0.01021427 RMS(Int)= 0.82846952 Iteration 7 RMS(Cart)= 0.01054527 RMS(Int)= 0.76182059 Iteration 8 RMS(Cart)= 0.01068207 RMS(Int)= 0.69671069 Iteration 9 RMS(Cart)= 0.01032037 RMS(Int)= 0.63517655 Iteration 10 RMS(Cart)= 0.00875270 RMS(Int)= 0.58427373 Iteration 11 RMS(Cart)= 0.00511856 RMS(Int)= 0.55749348 Iteration 12 RMS(Cart)= 0.00209709 RMS(Int)= 0.54768604 Iteration 13 RMS(Cart)= 0.00146646 RMS(Int)= 0.54087866 Iteration 14 RMS(Cart)= 0.00126898 RMS(Int)= 0.53492590 Iteration 15 RMS(Cart)= 0.00117456 RMS(Int)= 0.52933464 Iteration 16 RMS(Cart)= 0.00111895 RMS(Int)= 0.52391892 Iteration 17 RMS(Cart)= 0.00108216 RMS(Int)= 0.51858422 Iteration 18 RMS(Cart)= 0.00105612 RMS(Int)= 0.51326939 Iteration 19 RMS(Cart)= 0.00103721 RMS(Int)= 0.50792367 Iteration 20 RMS(Cart)= 0.00102320 RMS(Int)= 0.50249234 Iteration 21 RMS(Cart)= 0.00101353 RMS(Int)= 0.49689931 Iteration 22 RMS(Cart)= 0.00100792 RMS(Int)= 0.49101031 Iteration 23 RMS(Cart)= 0.00100714 RMS(Int)= 0.48451451 Iteration 24 RMS(Cart)= 0.00101406 RMS(Int)= 0.47627656 Iteration 25 RMS(Cart)= 0.00104069 RMS(Int)= 0.43297190 New curvilinear step failed, DQL= 3.13D+00 SP=-9.69D-01. ITry= 5 IFail=1 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00733139 RMS(Int)= 1.11223208 Iteration 2 RMS(Cart)= 0.06598291 RMS(Int)= 1.10378784 Iteration 3 RMS(Cart)= 0.00801716 RMS(Int)= 1.03359745 Iteration 4 RMS(Cart)= 0.00801549 RMS(Int)= 0.96390561 Iteration 5 RMS(Cart)= 0.00830344 RMS(Int)= 0.89475168 Iteration 6 RMS(Cart)= 0.00865550 RMS(Int)= 0.82622091 Iteration 7 RMS(Cart)= 0.00897115 RMS(Int)= 0.75853025 Iteration 8 RMS(Cart)= 0.00909595 RMS(Int)= 0.69239765 Iteration 9 RMS(Cart)= 0.00872937 RMS(Int)= 0.63036380 Iteration 10 RMS(Cart)= 0.00722676 RMS(Int)= 0.58055405 Iteration 11 RMS(Cart)= 0.00401663 RMS(Int)= 0.55593262 Iteration 12 RMS(Cart)= 0.00171891 RMS(Int)= 0.54639620 Iteration 13 RMS(Cart)= 0.00123765 RMS(Int)= 0.53956571 Iteration 14 RMS(Cart)= 0.00107771 RMS(Int)= 0.53355431 Iteration 15 RMS(Cart)= 0.00099908 RMS(Int)= 0.52789937 Iteration 16 RMS(Cart)= 0.00095194 RMS(Int)= 0.52242075 Iteration 17 RMS(Cart)= 0.00092035 RMS(Int)= 0.51702510 Iteration 18 RMS(Cart)= 0.00089777 RMS(Int)= 0.51165080 Iteration 19 RMS(Cart)= 0.00088110 RMS(Int)= 0.50624562 Iteration 20 RMS(Cart)= 0.00086872 RMS(Int)= 0.50075194 Iteration 21 RMS(Cart)= 0.00086001 RMS(Int)= 0.49508778 Iteration 22 RMS(Cart)= 0.00085485 RMS(Int)= 0.48910454 Iteration 23 RMS(Cart)= 0.00085400 RMS(Int)= 0.48244437 Iteration 24 RMS(Cart)= 0.00086028 RMS(Int)= 0.47367760 Iteration 25 RMS(Cart)= 0.00088647 RMS(Int)= 0.44545679 New curvilinear step failed, DQL= 3.13D+00 SP=-9.82D-01. ITry= 6 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00586511 RMS(Int)= 1.11168819 Iteration 2 RMS(Cart)= 0.05278694 RMS(Int)= 1.10376102 Iteration 3 RMS(Cart)= 0.00639217 RMS(Int)= 1.03338124 Iteration 4 RMS(Cart)= 0.00645455 RMS(Int)= 0.96332488 Iteration 5 RMS(Cart)= 0.00671108 RMS(Int)= 0.89361918 Iteration 6 RMS(Cart)= 0.00702399 RMS(Int)= 0.82435502 Iteration 7 RMS(Cart)= 0.00730627 RMS(Int)= 0.75579675 Iteration 8 RMS(Cart)= 0.00741445 RMS(Int)= 0.68882660 Iteration 9 RMS(Cart)= 0.00707197 RMS(Int)= 0.62645106 Iteration 10 RMS(Cart)= 0.00572874 RMS(Int)= 0.57770164 Iteration 11 RMS(Cart)= 0.00306049 RMS(Int)= 0.55472338 Iteration 12 RMS(Cart)= 0.00136645 RMS(Int)= 0.54534310 Iteration 13 RMS(Cart)= 0.00100373 RMS(Int)= 0.53847941 Iteration 14 RMS(Cart)= 0.00087770 RMS(Int)= 0.53241287 Iteration 15 RMS(Cart)= 0.00081442 RMS(Int)= 0.52670065 Iteration 16 RMS(Cart)= 0.00077598 RMS(Int)= 0.52116644 Iteration 17 RMS(Cart)= 0.00074995 RMS(Int)= 0.51571729 Iteration 18 RMS(Cart)= 0.00073118 RMS(Int)= 0.51029086 Iteration 19 RMS(Cart)= 0.00071723 RMS(Int)= 0.50483341 Iteration 20 RMS(Cart)= 0.00070685 RMS(Int)= 0.49928448 Iteration 21 RMS(Cart)= 0.00069944 RMS(Int)= 0.49355642 Iteration 22 RMS(Cart)= 0.00069498 RMS(Int)= 0.48748663 Iteration 23 RMS(Cart)= 0.00069408 RMS(Int)= 0.48066986 Iteration 24 RMS(Cart)= 0.00069957 RMS(Int)= 0.47133925 Iteration 25 RMS(Cart)= 0.00072413 RMS(Int)= 0.61116953 New curvilinear step failed, DQL= 1.47D-02 SP=-9.39D-02. ITry= 7 IFail=1 DXMaxC= 8.70D-02 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00439883 RMS(Int)= 1.11126501 Iteration 2 RMS(Cart)= 0.03959086 RMS(Int)= 1.10373416 Iteration 3 RMS(Cart)= 0.00478113 RMS(Int)= 1.03321048 Iteration 4 RMS(Cart)= 0.00486625 RMS(Int)= 0.96286847 Iteration 5 RMS(Cart)= 0.00507511 RMS(Int)= 0.89272886 Iteration 6 RMS(Cart)= 0.00533027 RMS(Int)= 0.82288594 Iteration 7 RMS(Cart)= 0.00556310 RMS(Int)= 0.75364329 Iteration 8 RMS(Cart)= 0.00565007 RMS(Int)= 0.68602185 Iteration 9 RMS(Cart)= 0.00536169 RMS(Int)= 0.62343279 Iteration 10 RMS(Cart)= 0.00426403 RMS(Int)= 0.57562235 Iteration 11 RMS(Cart)= 0.00221447 RMS(Int)= 0.55382323 Iteration 12 RMS(Cart)= 0.00102527 RMS(Int)= 0.54452413 Iteration 13 RMS(Cart)= 0.00076323 RMS(Int)= 0.53762265 Iteration 14 RMS(Cart)= 0.00066921 RMS(Int)= 0.53150581 Iteration 15 RMS(Cart)= 0.00062124 RMS(Int)= 0.52574361 Iteration 16 RMS(Cart)= 0.00059180 RMS(Int)= 0.52016159 Iteration 17 RMS(Cart)= 0.00057173 RMS(Int)= 0.51466665 Iteration 18 RMS(Cart)= 0.00055717 RMS(Int)= 0.50919560 Iteration 19 RMS(Cart)= 0.00054628 RMS(Int)= 0.50369321 Iteration 20 RMS(Cart)= 0.00053813 RMS(Int)= 0.49809645 Iteration 21 RMS(Cart)= 0.00053222 RMS(Int)= 0.49231253 Iteration 22 RMS(Cart)= 0.00052876 RMS(Int)= 0.48616565 Iteration 23 RMS(Cart)= 0.00052803 RMS(Int)= 0.47920467 Iteration 24 RMS(Cart)= 0.00053253 RMS(Int)= 0.46929895 Iteration 25 RMS(Cart)= 0.00055374 RMS(Int)= 0.62623630 New curvilinear step failed, DQL= 1.38D-02 SP=-2.15D-02. ITry= 8 IFail=1 DXMaxC= 6.53D-02 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00293255 RMS(Int)= 1.11096266 Iteration 2 RMS(Cart)= 0.02639413 RMS(Int)= 1.10370681 Iteration 3 RMS(Cart)= 0.00316738 RMS(Int)= 1.03338145 Iteration 4 RMS(Cart)= 0.00325602 RMS(Int)= 0.96283409 Iteration 5 RMS(Cart)= 0.00340451 RMS(Int)= 0.89238154 Iteration 6 RMS(Cart)= 0.00358648 RMS(Int)= 0.82212001 Iteration 7 RMS(Cart)= 0.00375369 RMS(Int)= 0.75237887 Iteration 8 RMS(Cart)= 0.00381737 RMS(Int)= 0.68428193 Iteration 9 RMS(Cart)= 0.00360977 RMS(Int)= 0.62153893 Iteration 10 RMS(Cart)= 0.00283355 RMS(Int)= 0.57438064 Iteration 11 RMS(Cart)= 0.00144853 RMS(Int)= 0.55326383 Iteration 12 RMS(Cart)= 0.00068838 RMS(Int)= 0.54397374 Iteration 13 RMS(Cart)= 0.00051611 RMS(Int)= 0.53702716 Iteration 14 RMS(Cart)= 0.00045300 RMS(Int)= 0.53086405 Iteration 15 RMS(Cart)= 0.00042049 RMS(Int)= 0.52505869 Iteration 16 RMS(Cart)= 0.00040042 RMS(Int)= 0.51943647 Iteration 17 RMS(Cart)= 0.00038667 RMS(Int)= 0.51390347 Iteration 18 RMS(Cart)= 0.00037667 RMS(Int)= 0.50839550 Iteration 19 RMS(Cart)= 0.00036916 RMS(Int)= 0.50285594 Iteration 20 RMS(Cart)= 0.00036352 RMS(Int)= 0.49721948 Iteration 21 RMS(Cart)= 0.00035961 RMS(Int)= 0.49138842 Iteration 22 RMS(Cart)= 0.00035699 RMS(Int)= 0.48517686 Iteration 23 RMS(Cart)= 0.00035648 RMS(Int)= 0.47809365 Iteration 24 RMS(Cart)= 0.00035972 RMS(Int)= 0.46766426 Iteration 25 RMS(Cart)= 0.00037575 RMS(Int)= 0.63199547 Iteration 26 RMS(Cart)= 0.00481472 RMS(Int)= 0.63168719 Iteration 27 RMS(Cart)= 0.00117326 RMS(Int)= 0.56319945 Iteration 28 RMS(Cart)= 0.00085562 RMS(Int)= 0.54789466 Iteration 29 RMS(Cart)= 0.00045305 RMS(Int)= 0.54051346 Iteration 30 RMS(Cart)= 0.00038592 RMS(Int)= 0.53428051 Iteration 31 RMS(Cart)= 0.00035892 RMS(Int)= 0.52847300 Iteration 32 RMS(Cart)= 0.00034462 RMS(Int)= 0.52286053 Iteration 33 RMS(Cart)= 0.00033600 RMS(Int)= 0.51733235 Iteration 34 RMS(Cart)= 0.00033050 RMS(Int)= 0.51181568 Iteration 35 RMS(Cart)= 0.00032700 RMS(Int)= 0.50624512 Iteration 36 RMS(Cart)= 0.00032501 RMS(Int)= 0.50054026 Iteration 37 RMS(Cart)= 0.00032431 RMS(Int)= 0.49456978 Iteration 38 RMS(Cart)= 0.00032530 RMS(Int)= 0.48804586 Iteration 39 RMS(Cart)= 0.00032853 RMS(Int)= 0.48000825 Iteration 40 RMS(Cart)= 0.00033774 RMS(Int)= 0.45730701 New curvilinear step failed, DQL= 3.14D+00 SP=-9.98D-01. ITry= 9 IFail=1 DXMaxC= 4.35D-02 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00146628 RMS(Int)= 1.11078122 Iteration 2 RMS(Cart)= 0.01319724 RMS(Int)= 1.10367942 Iteration 3 RMS(Cart)= 0.00157391 RMS(Int)= 1.03363831 Iteration 4 RMS(Cart)= 0.00163160 RMS(Int)= 0.96296768 Iteration 5 RMS(Cart)= 0.00170890 RMS(Int)= 0.89232669 Iteration 6 RMS(Cart)= 0.00180419 RMS(Int)= 0.82181053 Iteration 7 RMS(Cart)= 0.00189391 RMS(Int)= 0.75176514 Iteration 8 RMS(Cart)= 0.00192926 RMS(Int)= 0.68337687 Iteration 9 RMS(Cart)= 0.00182090 RMS(Int)= 0.62054632 Iteration 10 RMS(Cart)= 0.00141772 RMS(Int)= 0.57378893 Iteration 11 RMS(Cart)= 0.00072006 RMS(Int)= 0.55299719 Iteration 12 RMS(Cart)= 0.00034792 RMS(Int)= 0.54367225 Iteration 13 RMS(Cart)= 0.00026164 RMS(Int)= 0.53667912 Iteration 14 RMS(Cart)= 0.00022961 RMS(Int)= 0.53047588 Iteration 15 RMS(Cart)= 0.00021303 RMS(Int)= 0.52463527 Iteration 16 RMS(Cart)= 0.00020277 RMS(Int)= 0.51898106 Iteration 17 RMS(Cart)= 0.00019572 RMS(Int)= 0.51341810 Iteration 18 RMS(Cart)= 0.00019059 RMS(Int)= 0.50788108 Iteration 19 RMS(Cart)= 0.00018673 RMS(Int)= 0.50231212 Iteration 20 RMS(Cart)= 0.00018383 RMS(Int)= 0.49664402 Iteration 21 RMS(Cart)= 0.00018183 RMS(Int)= 0.49077546 Iteration 22 RMS(Cart)= 0.00018042 RMS(Int)= 0.48451253 Iteration 23 RMS(Cart)= 0.00018042 RMS(Int)= 0.47732777 Iteration 24 RMS(Cart)= 0.00018193 RMS(Int)= 0.46645977 Iteration 25 RMS(Cart)= 0.00019075 RMS(Int)= 0.63498221 Iteration 26 RMS(Cart)= 0.00251028 RMS(Int)= 0.63391630 Iteration 27 RMS(Cart)= 0.00061488 RMS(Int)= 0.56472373 Iteration 28 RMS(Cart)= 0.00046532 RMS(Int)= 0.54816436 Iteration 29 RMS(Cart)= 0.00023573 RMS(Int)= 0.54060281 Iteration 30 RMS(Cart)= 0.00019876 RMS(Int)= 0.53428514 Iteration 31 RMS(Cart)= 0.00018403 RMS(Int)= 0.52842320 Iteration 32 RMS(Cart)= 0.00017624 RMS(Int)= 0.52277087 Iteration 33 RMS(Cart)= 0.00017152 RMS(Int)= 0.51721181 Iteration 34 RMS(Cart)= 0.00016847 RMS(Int)= 0.51167098 Iteration 35 RMS(Cart)= 0.00016648 RMS(Int)= 0.50608243 Iteration 36 RMS(Cart)= 0.00016529 RMS(Int)= 0.50036687 Iteration 37 RMS(Cart)= 0.00016500 RMS(Int)= 0.49439576 Iteration 38 RMS(Cart)= 0.00016504 RMS(Int)= 0.48790099 Iteration 39 RMS(Cart)= 0.00016650 RMS(Int)= 0.48001243 Iteration 40 RMS(Cart)= 0.00017072 RMS(Int)= 0.46147778 Iteration 41 RMS(Cart)= 0.00019532 RMS(Int)= 0.64763330 Iteration 42 RMS(Cart)= 0.00281947 RMS(Int)= 0.64495412 Iteration 43 RMS(Cart)= 0.00070705 RMS(Int)= 0.57492922 Iteration 44 RMS(Cart)= 0.00066567 RMS(Int)= 0.55039285 Iteration 45 RMS(Cart)= 0.00026658 RMS(Int)= 0.54213383 Iteration 46 RMS(Cart)= 0.00021369 RMS(Int)= 0.53558671 Iteration 47 RMS(Cart)= 0.00019424 RMS(Int)= 0.52961711 Iteration 48 RMS(Cart)= 0.00018423 RMS(Int)= 0.52390978 Iteration 49 RMS(Cart)= 0.00017816 RMS(Int)= 0.51832711 Iteration 50 RMS(Cart)= 0.00017418 RMS(Int)= 0.51278760 Iteration 51 RMS(Cart)= 0.00017146 RMS(Int)= 0.50722657 Iteration 52 RMS(Cart)= 0.00016964 RMS(Int)= 0.50157453 Iteration 53 RMS(Cart)= 0.00016857 RMS(Int)= 0.49573164 Iteration 54 RMS(Cart)= 0.00016819 RMS(Int)= 0.48951013 Iteration 55 RMS(Cart)= 0.00016891 RMS(Int)= 0.48241652 Iteration 56 RMS(Cart)= 0.00017124 RMS(Int)= 0.47199633 Iteration 57 RMS(Cart)= 0.00018008 RMS(Int)= 0.62688293 Iteration 58 RMS(Cart)= 0.00227032 RMS(Int)= 0.62595899 Iteration 59 RMS(Cart)= 0.00055702 RMS(Int)= 0.55665541 Iteration 60 RMS(Cart)= 0.00032161 RMS(Int)= 0.54569084 Iteration 61 RMS(Cart)= 0.00021486 RMS(Int)= 0.53869832 Iteration 62 RMS(Cart)= 0.00018916 RMS(Int)= 0.53257741 Iteration 63 RMS(Cart)= 0.00017787 RMS(Int)= 0.52680654 Iteration 64 RMS(Cart)= 0.00017166 RMS(Int)= 0.52119779 Iteration 65 RMS(Cart)= 0.00016787 RMS(Int)= 0.51565296 Iteration 66 RMS(Cart)= 0.00016545 RMS(Int)= 0.51010190 Iteration 67 RMS(Cart)= 0.00016395 RMS(Int)= 0.50447553 Iteration 68 RMS(Cart)= 0.00016319 RMS(Int)= 0.49868108 Iteration 69 RMS(Cart)= 0.00016309 RMS(Int)= 0.49255346 Iteration 70 RMS(Cart)= 0.00016382 RMS(Int)= 0.48569094 Iteration 71 RMS(Cart)= 0.00016630 RMS(Int)= 0.47639247 Iteration 72 RMS(Cart)= 0.00017324 RMS(Int)= 0.58955987 Iteration 73 RMS(Cart)= 0.00000177 RMS(Int)= 0.58387744 Iteration 74 RMS(Cart)= 0.00000676 RMS(Int)= 0.57502165 Iteration 75 RMS(Cart)= 0.00000083 RMS(Int)= 0.56937803 ITry=10 IFail=0 DXMaxC= 2.18D-02 DCOld= 1.00D+10 DXMaxT= 6.93D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.96D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11518 -0.00521 0.00000 -0.01358 -0.00136 3.11382 R2 3.41360 -0.02495 0.00000 -0.21756 -0.02176 3.39184 R3 3.41360 -0.02495 0.00000 -0.21756 -0.02176 3.39184 A1 1.57080 -0.00461 0.00000 -0.07943 0.00000 1.57080 A2 1.57080 -0.00461 0.00000 -0.07943 0.00000 1.57080 A3 3.14159 -0.00922 0.00000 -0.15885 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 -3.14159 0.00000 Item Value Threshold Converged? Maximum Force 0.024954 0.000450 NO RMS Force 0.013229 0.000300 NO Maximum Displacement 0.021756 0.001800 NO RMS Displacement 0.010886 0.001200 NO Predicted change in Energy=-1.031270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.349441 0.000000 2 9 0 0.000000 1.298323 0.000000 3 9 0 -1.794887 -0.349441 0.000000 4 9 0 1.794887 -0.349441 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.647764 0.000000 3 F 1.794887 2.436543 0.000000 4 F 1.794887 2.436543 3.589773 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.337043 2 9 0 0.000000 0.000000 -1.310721 3 9 0 0.000000 1.794887 0.337042 4 9 0 0.000000 -1.794887 0.337042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3483756 4.1285356 3.0940695 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 186.4763010953 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.73D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.461619504 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000000000 -0.004167719 0.000000000 2 9 0.000000000 -0.004311526 0.000000000 3 9 0.021774986 0.004239622 0.000000000 4 9 -0.021774986 0.004239622 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021774986 RMS 0.009220484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021774985 RMS 0.011751321 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= -1.02D-03 DEPred=-1.03D-02 R= 9.93D-02 Trust test= 9.93D-02 RLast= 3.14D+00 DXMaxT set to 3.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40300 R2 0.02502 0.20784 R3 0.02502 0.05239 0.20784 A1 -0.01991 -0.03338 -0.03338 0.23838 A2 -0.01991 -0.03338 -0.03338 -0.01162 0.23838 A3 0.00128 0.00088 0.00088 0.00333 0.00333 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00024 -0.00080 -0.00080 0.00041 0.00041 A3 A4 D1 A3 0.00575 A4 0.00000 0.00230 D1 -0.00013 0.00000 0.00001 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Linear search step of 0.631 exceeds DXMaxT= 0.346 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02177150 RMS(Int)= 0.00000001 SLEqS3 Cycle: 121 Max:0.335815E-10 RMS:0.118980E-10 Conv:0.148972E-13 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11382 -0.00431 -0.00272 0.00000 -0.00272 3.11111 R2 3.39184 -0.02177 -0.04351 0.00000 -0.04351 3.34833 R3 3.39184 -0.02177 -0.04351 0.00000 -0.04351 3.34833 A1 1.57080 -0.00479 0.00000 0.00000 0.00000 1.57080 A2 1.57080 -0.00479 0.00000 0.00000 0.00000 1.57080 A3 3.14159 -0.00959 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 -6.28319 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021775 0.000450 NO RMS Force 0.011751 0.000300 NO Maximum Displacement 0.043511 0.001800 NO RMS Displacement 0.021772 0.001200 NO Predicted change in Energy=-1.406575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.349083 0.000000 2 9 0 0.000000 1.297244 0.000000 3 9 0 -1.771862 -0.349081 0.000000 4 9 0 1.771862 -0.349081 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.646326 0.000000 3 F 1.771862 2.418652 0.000000 4 F 1.771862 2.418652 3.543723 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.336749 2 9 0 0.000000 0.000000 -1.309577 3 9 0 0.000000 1.771862 0.336748 4 9 0 0.000000 -1.771862 0.336748 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3699617 4.2365324 3.1557379 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 188.1069852030 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.43D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.463223337 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000000000 -0.006818600 0.000000000 2 9 0.000000000 -0.002468349 0.000000000 3 9 0.014710814 0.004643475 0.000000000 4 9 -0.014710814 0.004643475 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014710814 RMS 0.006636552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014710810 RMS 0.008660742 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 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39778 R2 0.00876 0.15863 R3 0.00876 0.00318 0.15863 A1 -0.01138 -0.00412 -0.00412 0.22987 A2 -0.01138 -0.00412 -0.00412 -0.02013 0.22987 A3 -0.00130 -0.00891 -0.00891 0.00405 0.00405 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00001 0.00000 0.00000 0.00020 0.00020 A3 A4 D1 A3 0.00672 A4 0.00000 0.00230 D1 -0.00012 0.00000 0.00001 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.07693 0.15545 0.16364 0.25000 Eigenvalues --- 0.39882 RFO step: Lambda=-2.54575158D-03 EMin= 6.19254895D-06 Quartic linear search produced a step of 1.73534. Iteration 1 RMS(Cart)= 0.09724572 RMS(Int)= 0.00503457 Iteration 2 RMS(Cart)= 0.00485705 RMS(Int)= 0.00023583 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00023194 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023194 ClnCor: largest displacement from symmetrization is 7.17D-04 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11111 -0.00247 -0.00471 -0.00188 -0.00660 3.10451 R2 3.34833 -0.01471 -0.07551 -0.01155 -0.08706 3.26128 R3 3.34833 -0.01471 -0.07551 -0.01155 -0.08706 3.26128 A1 1.57080 -0.00518 0.00000 -0.07246 -0.07246 1.49834 A2 1.57080 -0.00518 0.00000 -0.07246 -0.07246 1.49834 A3 3.14159 -0.01037 0.00000 -0.14492 -0.14492 2.99668 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00458 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014711 0.000450 NO RMS Force 0.008661 0.000300 NO Maximum Displacement 0.122998 0.001800 NO RMS Displacement 0.097222 0.001200 NO Predicted change in Energy=-2.669651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.410678 0.000000 2 9 0 0.000000 1.232156 0.000000 3 9 0 -1.721265 -0.285739 0.000000 4 9 0 1.721265 -0.285739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.642834 0.000000 3 F 1.725793 2.294942 0.000000 4 F 1.725793 2.294942 3.442529 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.387146 2 9 0 0.000000 0.000000 -1.255688 3 9 0 0.000000 1.721265 0.262207 4 9 0 0.000000 -1.721265 0.262207 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3669889 4.4892608 3.3606104 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 192.9172528185 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.24D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.465026354 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.000000000 0.000318283 0.000000000 2 9 0.000000000 0.006095793 0.000000000 3 9 -0.001460417 -0.003207038 0.000000000 4 9 0.001460417 -0.003207038 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095793 RMS 0.002274786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007184265 RMS 0.003833692 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= -1.80D-03 DEPred=-2.67D-03 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.8239D-01 6.4832D-01 Trust test= 6.75D-01 RLast= 2.16D-01 DXMaxT set to 5.82D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40886 R2 0.02412 0.15917 R3 0.02412 0.00373 0.15917 A1 -0.01197 -0.02930 -0.02930 0.20110 A2 -0.01197 -0.02930 -0.02930 -0.04890 0.20110 A3 0.02347 0.04030 0.04030 0.02019 0.02019 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00002 -0.00004 -0.00004 0.00018 0.00018 A3 A4 D1 A3 0.05142 A4 0.00000 0.00230 D1 -0.00013 0.00000 0.00001 ITU= 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.10894 0.15545 0.16085 0.25000 Eigenvalues --- 0.41390 RFO step: Lambda=-2.49952902D-04 EMin= 5.32929219D-05 Quartic linear search produced a step of -0.22544. Iteration 1 RMS(Cart)= 0.03363275 RMS(Int)= 0.00183542 Iteration 2 RMS(Cart)= 0.00077568 RMS(Int)= 0.00015549 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00015538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015538 ClnCor: largest displacement from symmetrization is 7.91D-04 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10451 0.00610 0.00149 0.01197 0.01346 3.11797 R2 3.26128 0.00122 0.01963 -0.02139 -0.00176 3.25951 R3 3.26128 0.00122 0.01963 -0.02139 -0.00176 3.25951 A1 1.49834 0.00359 0.01633 0.01100 0.02733 1.52567 A2 1.49834 0.00359 0.01633 0.01100 0.02733 1.52567 A3 2.99668 0.00718 0.03267 0.02199 0.05466 3.05133 A4 3.14159 0.00000 0.00000 0.00117 0.00000 3.14159 D1 0.00000 0.00000 0.00000 -0.00809 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007184 0.000450 NO RMS Force 0.003834 0.000300 NO Maximum Displacement 0.054621 0.001800 NO RMS Displacement 0.034075 0.001200 NO Predicted change in Energy=-3.731941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.388898 0.000000 2 9 0 0.000000 1.261060 0.000000 3 9 0 -1.723103 -0.311082 0.000000 4 9 0 1.723103 -0.311082 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.649958 0.000000 3 F 1.724859 2.332534 0.000000 4 F 1.724859 2.332534 3.446206 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.369325 2 9 0 0.000000 0.000000 -1.280633 3 9 0 0.000000 1.723103 0.291509 4 9 0 0.000000 -1.723103 0.291509 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9070754 4.4796853 3.3254979 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 192.1399372180 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.06D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.465294927 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.000000000 -0.001955240 0.000000000 2 9 0.000000000 0.000556369 0.000000000 3 9 -0.001616161 0.000699435 0.000000000 4 9 0.001616161 0.000699435 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955240 RMS 0.000928030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001646070 RMS 0.001030934 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 7 8 DE= -2.69D-04 DEPred=-3.73D-04 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 9.7947D-01 2.0498D-01 Trust test= 7.20D-01 RLast= 6.83D-02 DXMaxT set to 5.82D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38193 R2 0.02382 0.17083 R3 0.02382 0.01538 0.17083 A1 -0.03764 -0.02730 -0.02730 0.17130 A2 -0.03764 -0.02730 -0.02730 -0.07870 0.17130 A3 0.04646 0.01973 0.01973 0.03937 0.03937 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00004 -0.00003 -0.00003 0.00014 0.00014 A3 A4 D1 A3 0.10678 A4 0.00000 0.00230 D1 -0.00014 0.00000 0.00001 ITU= 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.15114 0.15545 0.18384 0.25000 Eigenvalues --- 0.38770 RFO step: Lambda=-2.95536658D-05 EMin= 2.47161034D-05 Quartic linear search produced a step of -0.15113. Iteration 1 RMS(Cart)= 0.00644995 RMS(Int)= 0.00036035 Iteration 2 RMS(Cart)= 0.00005305 RMS(Int)= 0.00003369 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003369 ClnCor: largest displacement from symmetrization is 1.19D-03 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11797 0.00056 -0.00203 0.00259 0.00055 3.11852 R2 3.25951 0.00165 0.00027 0.00816 0.00842 3.26794 R3 3.25951 0.00165 0.00027 0.00816 0.00842 3.26794 A1 1.52567 -0.00068 -0.00413 -0.00029 -0.00442 1.52125 A2 1.52567 -0.00068 -0.00413 -0.00029 -0.00442 1.52125 A3 3.05133 -0.00136 -0.00826 -0.00058 -0.00884 3.04249 A4 3.14159 0.00000 0.00000 -0.00098 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.01084 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.007732 0.001800 NO RMS Displacement 0.006432 0.001200 NO Predicted change in Energy=-2.243568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.392890 0.000000 2 9 0 0.000000 1.257361 0.000000 3 9 0 -1.727195 -0.307236 0.000000 4 9 0 1.727195 -0.307236 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.650251 0.000000 3 F 1.729318 2.330487 0.000000 4 F 1.729318 2.330487 3.454390 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.372591 2 9 0 0.000000 0.000000 -1.277660 3 9 0 0.000000 1.727195 0.286938 4 9 0 0.000000 -1.727195 0.286938 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9601191 4.4584853 3.3172864 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 191.8920251744 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.465315990 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000000000 -0.000462845 0.000000000 2 9 0.000000000 0.000440347 0.000000000 3 9 0.000283933 0.000011249 0.000000000 4 9 -0.000283933 0.000011249 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462845 RMS 0.000217872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440347 RMS 0.000211740 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.11D-05 DEPred=-2.24D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 9.7947D-01 4.8328D-02 Trust test= 9.39D-01 RLast= 1.61D-02 DXMaxT set to 5.82D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34891 R2 0.01170 0.19050 R3 0.01170 0.03506 0.19050 A1 -0.02357 -0.00008 -0.00008 0.15718 A2 -0.02357 -0.00008 -0.00008 -0.09282 0.15718 A3 0.05461 -0.00245 -0.00245 0.03998 0.03998 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00004 0.00000 0.00000 0.00013 0.00013 A3 A4 D1 A3 0.10636 A4 0.00000 0.00230 D1 -0.00013 0.00000 0.00001 ITU= 1 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.14225 0.15545 0.22384 0.25000 Eigenvalues --- 0.35403 RFO step: Lambda=-1.13471069D-06 EMin= 2.84827040D-05 Quartic linear search produced a step of -0.07674. Iteration 1 RMS(Cart)= 0.00078557 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.99D-04 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11852 0.00044 -0.00004 0.00145 0.00141 3.11993 R2 3.26794 -0.00028 -0.00065 -0.00069 -0.00134 3.26660 R3 3.26794 -0.00028 -0.00065 -0.00069 -0.00134 3.26660 A1 1.52125 -0.00003 0.00034 -0.00064 -0.00030 1.52095 A2 1.52125 -0.00003 0.00034 -0.00064 -0.00030 1.52095 A3 3.04249 -0.00006 0.00068 -0.00128 -0.00060 3.04189 A4 3.14159 0.00000 0.00000 -0.00018 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00181 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000212 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-7.123899D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6503 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.7293 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.7293 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 87.161 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.161 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.322 -DE/DX = -0.0001 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.392890 0.000000 2 9 0 0.000000 1.257361 0.000000 3 9 0 -1.727195 -0.307236 0.000000 4 9 0 1.727195 -0.307236 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.650251 0.000000 3 F 1.729318 2.330487 0.000000 4 F 1.729318 2.330487 3.454390 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.372591 2 9 0 0.000000 0.000000 -1.277660 3 9 0 0.000000 1.727195 0.286938 4 9 0 0.000000 -1.727195 0.286938 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9601191 4.4584853 3.3172864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79323 -24.77854 -24.69676 -24.69675 -9.68453 Alpha occ. eigenvalues -- -7.45034 -7.44834 -7.43173 -1.28211 -1.17351 Alpha occ. eigenvalues -- -1.17113 -0.89016 -0.59503 -0.58885 -0.53842 Alpha occ. eigenvalues -- -0.47558 -0.43670 -0.41252 -0.40873 -0.39193 Alpha occ. eigenvalues -- -0.37425 -0.33459 Alpha virt. eigenvalues -- -0.15058 -0.05238 0.28389 0.34775 0.38091 Alpha virt. eigenvalues -- 0.39112 0.59817 0.64047 0.65977 0.77355 Alpha virt. eigenvalues -- 0.80436 1.06252 1.12225 1.12576 1.16593 Alpha virt. eigenvalues -- 1.20762 1.23715 1.24944 1.25827 1.36158 Alpha virt. eigenvalues -- 1.47550 1.54903 1.78105 1.78317 1.78340 Alpha virt. eigenvalues -- 1.81998 1.82387 1.84538 1.84907 1.87477 Alpha virt. eigenvalues -- 1.89388 1.92735 1.94193 1.94958 1.99821 Alpha virt. eigenvalues -- 2.21440 2.32103 2.60851 3.64091 3.81031 Alpha virt. eigenvalues -- 4.20851 4.30328 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.79323 -24.77854 -24.69676 -24.69675 -9.68453 1 1 Cl 1S 0.99601 0.00000 -0.00001 0.00000 -0.28480 2 2S 0.01514 0.00003 0.00005 0.00000 1.02278 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 5 2PZ -0.00008 0.00011 0.00001 0.00000 -0.01151 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00020 0.00000 9 3PZ 0.00001 -0.00028 -0.00004 0.00000 -0.00170 10 4S 0.00149 -0.00067 -0.00059 0.00000 -0.01071 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00151 0.00000 13 4PZ 0.00002 0.00046 0.00000 0.00000 0.00044 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00757 0.00020 0.00082 0.00000 -0.01404 16 5ZZ 0.00758 0.00068 0.00025 0.00000 -0.01444 17 5XY 0.00000 0.00000 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 -0.00003 0.00000 20 2 F 1S 0.00001 0.99303 0.00002 0.00000 -0.00009 21 2S 0.00008 0.01958 0.00016 0.00000 -0.00021 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 24 2PZ 0.00004 0.00062 0.00003 0.00000 0.00009 25 3S -0.00006 0.01507 -0.00031 0.00000 0.00123 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 28 3PZ 0.00004 -0.00008 -0.00008 0.00000 -0.00140 29 4XX 0.00005 -0.00799 0.00015 0.00000 -0.00004 30 4YY 0.00005 -0.00798 0.00000 0.00000 -0.00004 31 4ZZ -0.00007 -0.00816 0.00008 0.00000 -0.00136 32 4XY 0.00000 0.00000 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 -0.00009 0.00000 35 3 F 1S 0.00001 0.00001 0.70220 0.70209 -0.00008 36 2S 0.00008 0.00006 0.01398 0.01336 -0.00014 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00005 -0.00002 -0.00034 -0.00025 -0.00011 39 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00002 40 3S -0.00013 -0.00006 0.01020 0.01223 0.00117 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00005 0.00002 0.00006 -0.00036 0.00110 43 3PZ 0.00000 0.00011 -0.00002 0.00003 -0.00010 44 4XX 0.00006 0.00007 -0.00555 -0.00602 -0.00001 45 4YY -0.00001 0.00001 -0.00565 -0.00598 -0.00126 46 4ZZ 0.00006 -0.00002 -0.00554 -0.00601 -0.00001 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 0.00001 -0.00009 0.00001 -0.00001 0.00006 50 4 F 1S 0.00001 0.00001 0.70220 -0.70209 -0.00008 51 2S 0.00008 0.00006 0.01398 -0.01336 -0.00014 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00005 0.00002 0.00034 -0.00025 0.00011 54 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00002 55 3S -0.00013 -0.00006 0.01020 -0.01223 0.00117 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00005 -0.00002 -0.00006 -0.00036 -0.00110 58 3PZ 0.00000 0.00011 -0.00002 -0.00003 -0.00010 59 4XX 0.00006 0.00007 -0.00555 0.00602 -0.00001 60 4YY -0.00001 0.00001 -0.00565 0.00598 -0.00126 61 4ZZ 0.00006 -0.00002 -0.00554 0.00601 -0.00001 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 -0.00001 0.00009 -0.00001 -0.00001 -0.00006 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -7.45034 -7.44834 -7.43173 -1.28211 -1.17351 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03199 0.02003 2 2S 0.00000 0.01264 0.00000 -0.14064 -0.08855 3 2PX 0.00000 0.00000 0.99170 0.00000 0.00000 4 2PY 0.99067 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.99077 0.00000 0.04768 -0.02030 6 3S 0.00000 0.00032 0.00000 0.28313 0.18069 7 3PX 0.00000 0.00000 0.02632 0.00000 0.00000 8 3PY 0.03011 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.02956 0.00000 -0.10338 0.04268 10 4S 0.00000 -0.00208 0.00000 0.04004 0.04242 11 4PX 0.00000 0.00000 -0.00687 0.00000 0.00000 12 4PY -0.00622 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00629 0.00000 0.00741 0.00252 14 5XX 0.00000 0.00086 0.00000 -0.02116 -0.01106 15 5YY 0.00000 0.00076 0.00000 -0.00180 0.03627 16 5ZZ 0.00000 -0.00272 0.00000 0.02157 -0.02840 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00076 0.00000 0.00000 19 5YZ -0.00096 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00009 0.00000 -0.19322 0.10829 21 2S 0.00000 -0.00126 0.00000 0.43149 -0.24454 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00041 0.00000 0.08294 -0.01349 25 3S 0.00000 0.00269 0.00000 0.41185 -0.24457 26 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 27 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00406 0.00000 0.05677 -0.01527 29 4XX 0.00000 -0.00114 0.00000 0.00361 -0.00299 30 4YY 0.00000 -0.00114 0.00000 0.00403 -0.00134 31 4ZZ 0.00000 0.00195 0.00000 0.03163 -0.01265 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00055 0.00000 0.00000 34 4YZ -0.00065 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.00001 0.00000 -0.05153 -0.14184 36 2S 0.00067 -0.00005 0.00000 0.11325 0.31309 37 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 38 2PY -0.00038 -0.00003 0.00000 -0.02906 -0.04195 39 2PZ -0.00001 -0.00004 0.00000 -0.00341 0.00497 40 3S -0.00063 0.00031 0.00000 0.10671 0.31369 41 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 42 3PY 0.00293 -0.00011 0.00000 -0.01860 -0.03208 43 3PZ -0.00008 0.00025 0.00000 -0.00319 0.00377 44 4XX 0.00073 0.00002 0.00000 0.00099 0.00225 45 4YY -0.00189 0.00004 0.00000 0.00926 0.01765 46 4ZZ 0.00073 -0.00009 0.00000 0.00182 0.00264 47 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YZ 0.00011 0.00044 0.00000 0.00068 -0.00085 50 4 F 1S -0.00001 -0.00001 0.00000 -0.05153 -0.14184 51 2S -0.00067 -0.00005 0.00000 0.11325 0.31309 52 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 2PY -0.00038 0.00003 0.00000 0.02906 0.04195 54 2PZ 0.00001 -0.00004 0.00000 -0.00341 0.00497 55 3S 0.00063 0.00031 0.00000 0.10671 0.31369 56 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 57 3PY 0.00293 0.00011 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-0.01418 15 5YY 0.03827 16 5ZZ 0.03149 17 5XY 0.01960 18 5XZ 0.01265 19 5YZ 0.03083 20 2 F 1S 1.99343 21 2S 0.97292 22 2PX 1.23287 23 2PY 1.21650 24 2PZ 0.79030 25 3S 0.97686 26 3PX 0.75032 27 3PY 0.74185 28 3PZ 0.52081 29 4XX 0.00528 30 4YY 0.00576 31 4ZZ 0.04395 32 4XY 0.00013 33 4XZ 0.00431 34 4YZ 0.00403 35 3 F 1S 1.99332 36 2S 0.95160 37 2PX 1.20616 38 2PY 0.89380 39 2PZ 1.15610 40 3S 1.00772 41 3PX 0.77663 42 3PY 0.60492 43 3PZ 0.75833 44 4XX 0.00224 45 4YY 0.03395 46 4ZZ 0.00391 47 4XY 0.00288 48 4XZ 0.00006 49 4YZ 0.00277 50 4 F 1S 1.99332 51 2S 0.95160 52 2PX 1.20616 53 2PY 0.89380 54 2PZ 1.15610 55 3S 1.00772 56 3PX 0.77663 57 3PY 0.60492 58 3PZ 0.75833 59 4XX 0.00224 60 4YY 0.03395 61 4ZZ 0.00391 62 4XY 0.00288 63 4XZ 0.00006 64 4YZ 0.00277 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.777955 0.095115 0.039413 0.039413 2 F 0.095115 9.205221 -0.020504 -0.020504 3 F 0.039413 -0.020504 9.374373 0.001106 4 F 0.039413 -0.020504 0.001106 9.374373 Mulliken charges: 1 1 Cl 1.048104 2 F -0.259328 3 F -0.394388 4 F -0.394388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048104 2 F -0.259328 3 F -0.394388 4 F -0.394388 Electronic spatial extent (au): = 318.9906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8337 Tot= 0.8337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4523 YY= -31.8710 ZZ= -24.7878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9181 YY= -4.5006 ZZ= 2.5825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7207 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2130 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7261 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4457 YYYY= -203.0491 ZZZZ= -72.1032 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8424 XXZZ= -15.9296 YYZZ= -44.7933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.918920251744D+02 E-N=-2.190406282051D+03 KE= 7.561124134893D+02 Symmetry A1 KE= 5.483931666188D+02 Symmetry A2 KE= 6.290494702798D+00 Symmetry B1 KE= 5.968528546868D+01 Symmetry B2 KE= 1.417434666990D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.793227 136.910368 2 (A1)--O -24.778535 37.085278 3 (A1)--O -24.696756 37.086220 4 (B2)--O -24.696754 37.082004 5 (A1)--O -9.684530 21.571908 6 (B2)--O -7.450341 20.540558 7 (A1)--O -7.448338 20.546452 8 (B1)--O -7.431727 20.575529 9 (A1)--O -1.282110 3.490014 10 (A1)--O -1.173511 3.847872 11 (B2)--O -1.171129 3.746480 12 (A1)--O -0.890161 4.003817 13 (A1)--O -0.595027 2.997896 14 (B2)--O -0.588853 3.011858 15 (B1)--O -0.538416 2.575499 16 (B2)--O -0.475576 3.097980 17 (B1)--O -0.436704 3.205931 18 (A1)--O -0.412525 3.173950 19 (A2)--O -0.408735 3.145247 20 (B2)--O -0.391932 3.392853 21 (A1)--O -0.374251 3.482808 22 (B1)--O -0.334590 3.485684 23 (A1)--V -0.150581 3.927274 24 (B2)--V -0.052384 4.418545 25 (A1)--V 0.283889 1.864312 26 (A1)--V 0.347754 2.485553 27 (B1)--V 0.380910 2.431732 28 (B2)--V 0.391120 2.033098 29 (B2)--V 0.598169 3.039244 30 (A2)--V 0.640475 2.836799 31 (B1)--V 0.659765 2.820766 32 (A1)--V 0.773547 2.858728 33 (A1)--V 0.804360 3.275822 34 (A1)--V 1.062522 3.376561 35 (A1)--V 1.122251 4.020380 36 (B2)--V 1.125757 4.182738 37 (B2)--V 1.165933 3.788182 38 (B1)--V 1.207621 4.415020 39 (A2)--V 1.237153 4.401882 40 (A1)--V 1.249441 4.362864 41 (B1)--V 1.258272 4.580008 42 (B2)--V 1.361583 4.415882 43 (A1)--V 1.475495 3.218411 44 (A1)--V 1.549035 3.279582 45 (A2)--V 1.781052 2.794521 46 (B2)--V 1.783172 2.999566 47 (A1)--V 1.783397 2.900049 48 (B1)--V 1.819980 2.905127 49 (B2)--V 1.823873 3.353949 50 (B1)--V 1.845376 2.816866 51 (A2)--V 1.849070 2.821405 52 (A1)--V 1.874774 2.916654 53 (B1)--V 1.893878 3.111005 54 (B2)--V 1.927348 3.158778 55 (A2)--V 1.941934 3.115401 56 (A1)--V 1.949579 3.245708 57 (B2)--V 1.998207 3.364750 58 (B2)--V 2.214402 5.160177 59 (A1)--V 2.321034 5.617051 60 (A1)--V 2.608512 5.197926 61 (A1)--V 3.640913 10.743622 62 (A1)--V 3.810311 11.117252 63 (B2)--V 4.208506 12.137457 64 (A1)--V 4.303278 14.259229 Total kinetic energy from orbitals= 7.561124134893D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75360 2 Cl 1 S Cor( 2S) 1.99998 -10.65533 3 Cl 1 S Val( 3S) 1.89515 -0.93786 4 Cl 1 S Ryd( 4S) 0.01295 0.38905 5 Cl 1 S Ryd( 5S) 0.00001 4.15140 6 Cl 1 px Cor( 2p) 2.00000 -7.43024 7 Cl 1 px Val( 3p) 1.99694 -0.44426 8 Cl 1 px Ryd( 4p) 0.00245 0.38478 9 Cl 1 py Cor( 2p) 1.99998 -7.44721 10 Cl 1 py Val( 3p) 0.84531 -0.34317 11 Cl 1 py Ryd( 4p) 0.00507 0.50436 12 Cl 1 pz Cor( 2p) 1.99998 -7.44587 13 Cl 1 pz Val( 3p) 0.95223 -0.38540 14 Cl 1 pz Ryd( 4p) 0.00759 0.41589 15 Cl 1 dxy Ryd( 3d) 0.00685 0.72580 16 Cl 1 dxz Ryd( 3d) 0.00398 0.71781 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71643 18 Cl 1 dx2y2 Ryd( 3d) 0.01945 0.81753 19 Cl 1 dz2 Ryd( 3d) 0.01564 0.82313 20 F 2 S Cor( 1S) 1.99998 -24.62916 21 F 2 S Val( 2S) 1.95217 -1.31326 22 F 2 S Ryd( 3S) 0.00024 1.66330 23 F 2 S Ryd( 4S) 0.00001 3.43110 24 F 2 px Val( 2p) 1.99485 -0.46642 25 F 2 px Ryd( 3p) 0.00005 1.19189 26 F 2 py Val( 2p) 1.97066 -0.46393 27 F 2 py Ryd( 3p) 0.00063 1.25195 28 F 2 pz Val( 2p) 1.39111 -0.46725 29 F 2 pz Ryd( 3p) 0.00012 1.56732 30 F 2 dxy Ryd( 3d) 0.00003 1.78822 31 F 2 dxz Ryd( 3d) 0.00162 1.82732 32 F 2 dyz Ryd( 3d) 0.00175 1.84439 33 F 2 dx2y2 Ryd( 3d) 0.00004 1.81280 34 F 2 dz2 Ryd( 3d) 0.00254 2.16964 35 F 3 S Cor( 1S) 1.99999 -24.56093 36 F 3 S Val( 2S) 1.96203 -1.23765 37 F 3 S Ryd( 3S) 0.00059 1.58142 38 F 3 S Ryd( 4S) 0.00002 3.65288 39 F 3 px Val( 2p) 1.99539 -0.39916 40 F 3 px Ryd( 3p) 0.00009 1.23001 41 F 3 py Val( 2p) 1.55639 -0.39959 42 F 3 py Ryd( 3p) 0.00018 1.61150 43 F 3 pz Val( 2p) 1.93526 -0.39783 44 F 3 pz Ryd( 3p) 0.00018 1.25876 45 F 3 dxy Ryd( 3d) 0.00113 1.86347 46 F 3 dxz Ryd( 3d) 0.00001 1.84089 47 F 3 dyz Ryd( 3d) 0.00123 1.87276 48 F 3 dx2y2 Ryd( 3d) 0.00148 2.06586 49 F 3 dz2 Ryd( 3d) 0.00053 1.92054 50 F 4 S Cor( 1S) 1.99999 -24.56093 51 F 4 S Val( 2S) 1.96203 -1.23765 52 F 4 S Ryd( 3S) 0.00059 1.58142 53 F 4 S Ryd( 4S) 0.00002 3.65288 54 F 4 px Val( 2p) 1.99539 -0.39916 55 F 4 px Ryd( 3p) 0.00009 1.23001 56 F 4 py Val( 2p) 1.55639 -0.39959 57 F 4 py Ryd( 3p) 0.00018 1.61150 58 F 4 pz Val( 2p) 1.93526 -0.39783 59 F 4 pz Ryd( 3p) 0.00018 1.25876 60 F 4 dxy Ryd( 3d) 0.00113 1.86347 61 F 4 dxz Ryd( 3d) 0.00001 1.84089 62 F 4 dyz Ryd( 3d) 0.00123 1.87276 63 F 4 dx2y2 Ryd( 3d) 0.00148 2.06586 64 F 4 dz2 Ryd( 3d) 0.00053 1.92054 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22478 9.99993 5.68963 0.08565 15.77522 F 2 -0.31582 1.99998 7.30880 0.00703 9.31582 F 3 -0.45448 1.99999 7.44906 0.00543 9.45448 F 4 -0.45448 1.99999 7.44906 0.00543 9.45448 ======================================================================= * Total * 0.00000 15.99990 27.89656 0.10354 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89656 ( 99.6306% of 28) Natural Minimal Basis 43.89646 ( 99.7647% of 44) Natural Rydberg Basis 0.10354 ( 0.2353% 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( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) 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 43.45073 0.54927 8 3 0 11 2 3 0.14 2(2) 1.90 43.45073 0.54927 8 3 0 11 2 3 0.14 3(1) 1.80 43.45073 0.54927 8 3 0 11 0 3 0.14 4(2) 1.80 43.45073 0.54927 8 3 0 11 0 3 0.14 5(1) 1.70 43.45073 0.54927 8 3 0 11 0 3 0.14 6(2) 1.70 43.45073 0.54927 8 3 0 11 0 3 0.14 7(1) 1.60 43.45073 0.54927 8 3 0 11 0 3 0.14 8(2) 1.60 43.45073 0.54927 8 3 0 11 0 3 0.14 9(1) 1.50 42.87268 1.12732 8 1 0 13 0 2 0.65 10(2) 1.50 42.87268 1.12732 8 1 0 13 0 2 0.65 11(1) 1.90 43.45073 0.54927 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 27.45083 ( 98.039% of 28) ================== ============================ Total Lewis 43.45073 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51263 ( 1.165% of 44) Rydberg non-Lewis 0.03664 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54927 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90795) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2595 0.0472 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8685 0.1638 0.0000 0.0000 0.0000 0.2373 0.3051 ( 68.08%) 0.8251* F 2 s( 7.17%)p12.91( 92.64%)d 0.03( 0.19%) 0.0000 0.2678 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9625 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 2. (1.85686) BD ( 1)Cl 1 - F 3 ( 20.00%) 0.4472*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 -0.1045 0.2380 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 0.2656 0.1731 0.0000 0.0000 0.0187 0.4370 0.3753 ( 80.00%) 0.8944* F 3 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 -0.2738 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0008 0.0313 0.0182 3. (1.85686) BD ( 1)Cl 1 - F 4 ( 20.00%) 0.4472*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 0.1045 -0.2380 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 -0.2656 -0.1731 0.0000 0.0000 0.0187 -0.4370 -0.3753 ( 80.00%) 0.8944* F 4 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 0.2738 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0008 -0.0313 -0.0182 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. (2.00000) 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. (1.99998) 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. (1.99999) 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. (1.99999) 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 0.9994 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2989 0.0157 0.0000 0.0000 0.0000 0.0251 0.0096 14. (1.99938) LP ( 1) F 2 s( 92.81%)p 0.08( 7.19%)d 0.00( 0.00%) 0.0000 0.9634 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.2682 0.0028 0.0000 0.0000 0.0000 -0.0002 0.0017 15. (1.99620) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 16. (1.97219) LP ( 3) 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 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.48%)p 0.11( 9.52%)d 0.00( 0.00%) 0.0000 0.9512 -0.0021 0.0002 0.0000 0.0000 0.2762 -0.0037 -0.1375 0.0003 0.0000 0.0000 0.0034 -0.0012 0.0000 18. (1.99634) 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 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0010 0.0000 0.0000 0.0000 19. (1.93572) LP ( 3) F 3 s( 2.02%)p48.57( 97.93%)d 0.03( 0.06%) 0.0000 0.1420 -0.0007 -0.0004 0.0000 0.0000 0.0040 0.0005 0.9896 -0.0012 0.0000 0.0000 -0.0239 -0.0007 0.0018 20. (1.99937) LP ( 1) F 4 s( 90.48%)p 0.11( 9.52%)d 0.00( 0.00%) 0.0000 0.9512 -0.0021 0.0002 0.0000 0.0000 -0.2762 0.0037 -0.1375 0.0003 0.0000 0.0000 -0.0034 -0.0012 0.0000 21. (1.99634) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0218 0.0010 0.0000 0.0000 0.0000 22. (1.93572) LP ( 3) F 4 s( 2.02%)p48.57( 97.93%)d 0.03( 0.06%) 0.0000 0.1420 -0.0007 -0.0004 0.0000 0.0000 -0.0040 -0.0005 0.9896 -0.0012 0.0000 0.0000 0.0239 -0.0007 0.0018 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.57%)d62.87( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0344 0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 24. (0.00816) RY*( 2)Cl 1 s( 21.55%)p 2.29( 49.36%)d 1.35( 29.09%) 0.0000 0.0000 0.0332 0.4630 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1107 -0.6938 0.0000 0.0000 0.0000 0.4044 -0.3569 25. (0.00685) 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 1.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00377) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 27. (0.00166) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0639 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1223 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.41%)p 0.80( 13.85%)d 3.95( 68.75%) 0.0000 0.0000 0.0091 0.4057 0.0968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3721 0.0000 0.0000 0.0000 -0.5811 0.5915 29. (0.00031) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.07%)d 0.01( 0.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0964 0.0000 0.0000 0.0000 30. (0.00014) RY*( 8)Cl 1 s( 50.24%)p 0.59( 29.62%)d 0.40( 20.14%) 0.0000 0.0000 0.0094 0.7054 0.0683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.5414 0.0000 0.0000 0.0000 -0.2333 -0.3834 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.06%)d 0.28( 21.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8834 0.0000 0.0000 0.0000 0.0000 0.4684 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.68%)p 0.41( 27.13%)d 0.09( 6.19%) 0.0000 -0.0013 0.8155 0.0421 0.0000 0.0000 0.0000 0.0000 -0.0017 0.5209 0.0000 0.0000 0.0000 0.2487 0.0012 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.56%)d 6.38( 86.44%) 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3674 0.0000 0.0000 0.0000 0.0000 0.0000 0.9297 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.02%)d 3.54( 77.98%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.58%)p 0.16( 0.89%)d16.78( 93.54%) 38. (0.00002) RY*( 7) F 2 s( 10.92%)p 1.27( 13.89%)d 6.89( 75.19%) 39. (0.00000) RY*( 8) F 2 s( 31.08%)p 1.86( 57.71%)d 0.36( 11.21%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.51%)d 0.16( 13.49%) 41. (0.00000) RY*(10) F 2 s( 85.76%)p 0.01( 0.55%)d 0.16( 13.69%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.28%)d 0.25( 16.94%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 -0.0023 -0.3931 0.0070 -0.0906 0.0000 0.0000 0.2760 0.2477 0.1785 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.39( 79.49%)d 4.00( 16.41%) 0.0000 -0.0017 0.1346 0.1513 0.0000 0.0000 0.0044 -0.2114 -0.0067 0.8661 0.0000 0.0000 -0.3591 0.0527 -0.1798 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 0.0000 0.0000 0.0000 0.0000 0.0206 0.3766 0.0000 0.0000 0.0000 0.0000 0.9222 -0.0857 0.0000 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.21%)d 0.19( 15.79%) 46. (0.00004) RY*( 5) F 3 s( 8.66%)p 4.06( 35.17%)d 6.49( 56.18%) 47. (0.00004) RY*( 6) F 3 s( 7.70%)p 1.07( 8.23%)d10.92( 84.07%) 48. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 1.62%)d60.88( 98.38%) 49. (0.00002) RY*( 8) F 3 s( 65.95%)p 0.05( 3.24%)d 0.47( 30.81%) 50. (0.00000) RY*( 9) F 3 s( 44.04%)p 1.19( 52.61%)d 0.08( 3.35%) 51. (0.00000) RY*(10) F 3 s( 2.78%)p 1.86( 5.16%)d33.17( 92.07%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.28%)d 0.25( 16.94%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 0.0023 0.3931 0.0070 -0.0906 0.0000 0.0000 -0.2760 0.2477 0.1785 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.39( 79.49%)d 4.00( 16.41%) 0.0000 -0.0017 0.1346 0.1513 0.0000 0.0000 -0.0044 0.2114 -0.0067 0.8661 0.0000 0.0000 0.3591 0.0527 -0.1798 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.3766 0.0000 0.0000 0.0000 0.0000 0.9222 0.0857 0.0000 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.21%)d 0.19( 15.79%) 56. (0.00004) RY*( 5) F 4 s( 8.66%)p 4.06( 35.17%)d 6.49( 56.18%) 57. (0.00004) RY*( 6) F 4 s( 7.70%)p 1.07( 8.23%)d10.92( 84.07%) 58. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 1.62%)d60.88( 98.38%) 59. (0.00002) RY*( 8) F 4 s( 65.95%)p 0.05( 3.24%)d 0.47( 30.81%) 60. (0.00000) RY*( 9) F 4 s( 44.04%)p 1.19( 52.61%)d 0.08( 3.35%) 61. (0.00000) RY*(10) F 4 s( 2.78%)p 1.86( 5.16%)d33.17( 92.07%) 62. (0.14883) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2595 0.0472 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8685 0.1638 0.0000 0.0000 0.0000 0.2373 0.3051 ( 31.92%) -0.5650* F 2 s( 7.17%)p12.91( 92.64%)d 0.03( 0.19%) 0.0000 0.2678 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9625 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 63. (0.18190) BD*( 1)Cl 1 - F 3 ( 80.00%) 0.8944*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 -0.1045 0.2380 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 0.2656 0.1731 0.0000 0.0000 0.0187 0.4370 0.3753 ( 20.00%) -0.4472* F 3 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 -0.2738 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0008 0.0313 0.0182 64. (0.18190) BD*( 1)Cl 1 - F 4 ( 80.00%) 0.8944*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 0.1045 -0.2380 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 -0.2656 -0.1731 0.0000 0.0000 0.0187 -0.4370 -0.3753 ( 20.00%) -0.4472* F 4 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 0.2738 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0008 -0.0313 -0.0182 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 92.8 90.0 56.3 270.0 149.1 92.0 270.0 4.8 3. BD ( 1)Cl 1 - F 4 92.8 270.0 56.3 90.0 149.1 92.0 90.0 4.8 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.3 90.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 0.3 270.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 92.8 90.0 56.3 270.0 149.1 92.0 270.0 4.8 64. BD*( 1)Cl 1 - F 4 92.8 270.0 56.3 90.0 149.1 92.0 90.0 4.8 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 2.29 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.18 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.69 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.69 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.69 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.21 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.91 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.86 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.69 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.21 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.86 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.91 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.05 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.23 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.23 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.78 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.44 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.72 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.72 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.40 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.36 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.40 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.36 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.12 0.52 0.108 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.76 0.17 0.197 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.76 0.17 0.197 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.08 2.00 0.137 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.08 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90795 -0.73475 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85686 -0.56919 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85686 -0.56919 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75360 5. CR ( 2)Cl 1 1.99998 -10.65530 6. CR ( 3)Cl 1 2.00000 -7.43024 7. CR ( 4)Cl 1 1.99998 -7.44721 8. CR ( 5)Cl 1 1.99998 -7.44587 9. CR ( 1) F 2 1.99998 -24.62917 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56097 64(v) 11. CR ( 1) F 4 1.99999 -24.56097 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44540 13. LP ( 2)Cl 1 1.99924 -0.90508 62(g) 14. LP ( 1) F 2 1.99938 -1.23972 63(v),64(v) 15. LP ( 2) F 2 1.99620 -0.46757 26(v) 16. LP ( 3) F 2 1.97219 -0.46510 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14701 64(v),27(v) 18. LP ( 2) F 3 1.99634 -0.39999 25(v) 19. LP ( 3) F 3 1.93572 -0.41578 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14701 63(v),27(v) 21. LP ( 2) F 4 1.99634 -0.39999 25(v) 22. LP ( 3) F 4 1.93572 -0.41578 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70255 24. RY*( 2)Cl 1 0.00816 0.42615 25. RY*( 3)Cl 1 0.00685 0.72580 26. RY*( 4)Cl 1 0.00377 0.70951 27. RY*( 5)Cl 1 0.00166 0.51650 28. RY*( 6)Cl 1 0.00045 0.83152 29. RY*( 7)Cl 1 0.00031 0.39421 30. RY*( 8)Cl 1 0.00014 0.51453 31. RY*( 9)Cl 1 0.00000 4.12423 32. RY*( 1) F 2 0.00077 1.45578 33. RY*( 2) F 2 0.00034 1.86211 34. RY*( 3) F 2 0.00032 1.70258 35. RY*( 4) F 2 0.00008 1.64172 36. RY*( 5) F 2 0.00003 1.78822 37. RY*( 6) F 2 0.00004 2.00179 38. RY*( 7) F 2 0.00002 1.87221 39. RY*( 8) F 2 0.00000 1.57510 40. RY*( 9) F 2 0.00000 1.31778 41. RY*( 10) F 2 0.00000 3.33390 42. RY*( 1) F 3 0.00063 1.68610 43. RY*( 2) F 3 0.00021 1.48728 44. RY*( 3) F 3 0.00020 1.74610 45. RY*( 4) F 3 0.00007 1.35808 46. RY*( 5) F 3 0.00004 1.70588 47. RY*( 6) F 3 0.00004 2.16560 48. RY*( 7) F 3 0.00001 1.83103 49. RY*( 8) F 3 0.00002 2.54322 50. RY*( 9) F 3 0.00000 2.53824 51. RY*( 10) F 3 0.00000 1.83912 52. RY*( 1) F 4 0.00063 1.68610 53. RY*( 2) F 4 0.00021 1.48728 54. RY*( 3) F 4 0.00020 1.74610 55. RY*( 4) F 4 0.00007 1.35808 56. RY*( 5) F 4 0.00004 1.70588 57. RY*( 6) F 4 0.00004 2.16560 58. RY*( 7) F 4 0.00001 1.83103 59. RY*( 8) F 4 0.00002 2.54322 60. RY*( 9) F 4 0.00000 2.53824 61. RY*( 10) F 4 0.00000 1.83912 62. BD*( 1)Cl 1 - F 2 0.14883 -0.00246 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18190 0.16343 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18190 0.16343 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45073 ( 98.7517%) Valence non-Lewis 0.51263 ( 1.1651%) Rydberg non-Lewis 0.03664 ( 0.0833%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|EMW15|09-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,0.,-0.392889599 7,0.|F,0.,1.2573614655,0.|F,-1.7271950343,-0.3072364704,0.|F,1.7271950 343,-0.3072364704,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-759.4653 16|RMSD=5.745e-009|RMSF=2.179e-004|Dipole=0.,-0.3280031,0.|Quadrupole= -3.3461078,1.9200454,1.4260624,0.,0.,0.|PG=C02V [C2(F1Cl1),SGV(F2)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:38:02 2017. 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:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,-0.3928895997,0. F,0,0.,1.2573614655,0. F,0,-1.7271950343,-0.3072364704,0. F,0,1.7271950343,-0.3072364704,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6503 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7293 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7293 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.161 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.161 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 174.322 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 0.0 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 0.000000 -0.392890 0.000000 2 9 0 0.000000 1.257361 0.000000 3 9 0 -1.727195 -0.307236 0.000000 4 9 0 1.727195 -0.307236 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.650251 0.000000 3 F 1.729318 2.330487 0.000000 4 F 1.729318 2.330487 3.454390 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.372591 2 9 0 0.000000 0.000000 -1.277660 3 9 0 0.000000 1.727195 0.286938 4 9 0 0.000000 -1.727195 0.286938 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9601191 4.4584853 3.3172864 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 11 symmetry adapted basis functions of B1 symmetry. There are 18 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 191.8920251744 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\IMM2\1styearlab\emw15_T_ClF3_phunt_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.465315990 A.U. after 1 cycles NFock= 1 Conv=0.10D-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=3056820. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.70D-15 8.33D-09 XBig12= 4.94D+01 5.31D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.70D-15 8.33D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 7.70D-15 8.33D-09 XBig12= 1.50D-01 1.20D-01. 12 vectors produced by pass 3 Test12= 7.70D-15 8.33D-09 XBig12= 1.97D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 7.70D-15 8.33D-09 XBig12= 9.66D-06 8.59D-04. 12 vectors produced by pass 5 Test12= 7.70D-15 8.33D-09 XBig12= 1.33D-08 3.10D-05. 7 vectors produced by pass 6 Test12= 7.70D-15 8.33D-09 XBig12= 1.99D-11 1.32D-06. 2 vectors produced by pass 7 Test12= 7.70D-15 8.33D-09 XBig12= 1.18D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.87D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 20.75 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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79323 -24.77854 -24.69676 -24.69675 -9.68453 Alpha occ. eigenvalues -- -7.45034 -7.44834 -7.43173 -1.28211 -1.17351 Alpha occ. eigenvalues -- -1.17113 -0.89016 -0.59503 -0.58885 -0.53842 Alpha occ. eigenvalues -- -0.47558 -0.43670 -0.41252 -0.40873 -0.39193 Alpha occ. eigenvalues -- -0.37425 -0.33459 Alpha virt. eigenvalues -- -0.15058 -0.05238 0.28389 0.34775 0.38091 Alpha virt. eigenvalues -- 0.39112 0.59817 0.64047 0.65977 0.77355 Alpha virt. eigenvalues -- 0.80436 1.06252 1.12225 1.12576 1.16593 Alpha virt. eigenvalues -- 1.20762 1.23715 1.24944 1.25827 1.36158 Alpha virt. eigenvalues -- 1.47550 1.54903 1.78105 1.78317 1.78340 Alpha virt. eigenvalues -- 1.81998 1.82387 1.84538 1.84907 1.87477 Alpha virt. eigenvalues -- 1.89388 1.92735 1.94193 1.94958 1.99821 Alpha virt. eigenvalues -- 2.21440 2.32103 2.60851 3.64091 3.81031 Alpha virt. eigenvalues -- 4.20851 4.30328 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.79323 -24.77854 -24.69676 -24.69675 -9.68453 1 1 Cl 1S 0.99601 0.00000 -0.00001 0.00000 -0.28480 2 2S 0.01514 0.00003 0.00005 0.00000 1.02278 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 5 2PZ -0.00008 0.00011 0.00001 0.00000 -0.01151 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00020 0.00000 9 3PZ 0.00001 -0.00028 -0.00004 0.00000 -0.00170 10 4S 0.00149 -0.00067 -0.00059 0.00000 -0.01071 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00151 0.00000 13 4PZ 0.00002 0.00046 0.00000 0.00000 0.00044 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00757 0.00020 0.00082 0.00000 -0.01404 16 5ZZ 0.00758 0.00068 0.00025 0.00000 -0.01444 17 5XY 0.00000 0.00000 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 -0.00003 0.00000 20 2 F 1S 0.00001 0.99303 0.00002 0.00000 -0.00009 21 2S 0.00008 0.01958 0.00016 0.00000 -0.00021 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 24 2PZ 0.00004 0.00062 0.00003 0.00000 0.00009 25 3S -0.00006 0.01507 -0.00031 0.00000 0.00123 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 28 3PZ 0.00004 -0.00008 -0.00008 0.00000 -0.00140 29 4XX 0.00005 -0.00799 0.00015 0.00000 -0.00004 30 4YY 0.00005 -0.00798 0.00000 0.00000 -0.00004 31 4ZZ -0.00007 -0.00816 0.00008 0.00000 -0.00136 32 4XY 0.00000 0.00000 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 -0.00009 0.00000 35 3 F 1S 0.00001 0.00001 0.70220 0.70209 -0.00008 36 2S 0.00008 0.00006 0.01398 0.01336 -0.00014 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00005 -0.00002 -0.00034 -0.00025 -0.00011 39 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00002 40 3S -0.00013 -0.00006 0.01020 0.01223 0.00117 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00005 0.00002 0.00006 -0.00036 0.00110 43 3PZ 0.00000 0.00011 -0.00002 0.00003 -0.00010 44 4XX 0.00006 0.00007 -0.00555 -0.00602 -0.00001 45 4YY -0.00001 0.00001 -0.00565 -0.00598 -0.00126 46 4ZZ 0.00006 -0.00002 -0.00554 -0.00601 -0.00001 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 0.00001 -0.00009 0.00001 -0.00001 0.00006 50 4 F 1S 0.00001 0.00001 0.70220 -0.70209 -0.00008 51 2S 0.00008 0.00006 0.01398 -0.01336 -0.00014 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00005 0.00002 0.00034 -0.00025 0.00011 54 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00002 55 3S -0.00013 -0.00006 0.01020 -0.01223 0.00117 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00005 -0.00002 -0.00006 -0.00036 -0.00110 58 3PZ 0.00000 0.00011 -0.00002 -0.00003 -0.00010 59 4XX 0.00006 0.00007 -0.00555 0.00602 -0.00001 60 4YY -0.00001 0.00001 -0.00565 0.00598 -0.00126 61 4ZZ 0.00006 -0.00002 -0.00554 0.00601 -0.00001 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 -0.00001 0.00009 -0.00001 -0.00001 -0.00006 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -7.45034 -7.44834 -7.43173 -1.28211 -1.17351 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03199 0.02003 2 2S 0.00000 0.01264 0.00000 -0.14064 -0.08855 3 2PX 0.00000 0.00000 0.99170 0.00000 0.00000 4 2PY 0.99067 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.99077 0.00000 0.04768 -0.02030 6 3S 0.00000 0.00032 0.00000 0.28313 0.18069 7 3PX 0.00000 0.00000 0.02632 0.00000 0.00000 8 3PY 0.03011 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.02956 0.00000 -0.10338 0.04268 10 4S 0.00000 -0.00208 0.00000 0.04004 0.04242 11 4PX 0.00000 0.00000 -0.00687 0.00000 0.00000 12 4PY -0.00622 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00629 0.00000 0.00741 0.00252 14 5XX 0.00000 0.00086 0.00000 -0.02116 -0.01106 15 5YY 0.00000 0.00076 0.00000 -0.00180 0.03627 16 5ZZ 0.00000 -0.00272 0.00000 0.02157 -0.02840 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00076 0.00000 0.00000 19 5YZ -0.00096 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00009 0.00000 -0.19322 0.10829 21 2S 0.00000 -0.00126 0.00000 0.43149 -0.24454 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00041 0.00000 0.08294 -0.01349 25 3S 0.00000 0.00269 0.00000 0.41185 -0.24457 26 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 27 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00406 0.00000 0.05677 -0.01527 29 4XX 0.00000 -0.00114 0.00000 0.00361 -0.00299 30 4YY 0.00000 -0.00114 0.00000 0.00403 -0.00134 31 4ZZ 0.00000 0.00195 0.00000 0.03163 -0.01265 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00055 0.00000 0.00000 34 4YZ -0.00065 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.00001 0.00000 -0.05153 -0.14184 36 2S 0.00067 -0.00005 0.00000 0.11325 0.31309 37 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 38 2PY -0.00038 -0.00003 0.00000 -0.02906 -0.04195 39 2PZ -0.00001 -0.00004 0.00000 -0.00341 0.00497 40 3S -0.00063 0.00031 0.00000 0.10671 0.31369 41 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 42 3PY 0.00293 -0.00011 0.00000 -0.01860 -0.03208 43 3PZ -0.00008 0.00025 0.00000 -0.00319 0.00377 44 4XX 0.00073 0.00002 0.00000 0.00099 0.00225 45 4YY -0.00189 0.00004 0.00000 0.00926 0.01765 46 4ZZ 0.00073 -0.00009 0.00000 0.00182 0.00264 47 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YZ 0.00011 0.00044 0.00000 0.00068 -0.00085 50 4 F 1S -0.00001 -0.00001 0.00000 -0.05153 -0.14184 51 2S -0.00067 -0.00005 0.00000 0.11325 0.31309 52 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 2PY -0.00038 0.00003 0.00000 0.02906 0.04195 54 2PZ 0.00001 -0.00004 0.00000 -0.00341 0.00497 55 3S 0.00063 0.00031 0.00000 0.10671 0.31369 56 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 57 3PY 0.00293 0.00011 0.00000 0.01860 0.03208 58 3PZ 0.00008 0.00025 0.00000 -0.00319 0.00377 59 4XX -0.00073 0.00002 0.00000 0.00099 0.00225 60 4YY 0.00189 0.00004 0.00000 0.00926 0.01765 61 4ZZ -0.00073 -0.00009 0.00000 0.00182 0.00264 62 4XY 0.00000 0.00000 -0.00037 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00011 -0.00044 0.00000 -0.00068 0.00085 11 12 13 14 15 (B2)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -1.17113 -0.89016 -0.59503 -0.58885 -0.53842 1 1 Cl 1S 0.00000 0.07638 0.01496 0.00000 0.00000 2 2S 0.00000 -0.33529 -0.06999 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19834 4 2PY -0.06407 0.00000 0.00000 -0.19438 0.00000 5 2PZ 0.00000 0.00044 -0.19656 0.00000 0.00000 6 3S 0.00000 0.74766 0.14701 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.51355 8 3PY 0.14125 0.00000 0.00000 0.50231 0.00000 9 3PZ 0.00000 -0.00641 0.50298 0.00000 0.00000 10 4S 0.00000 0.20831 0.12317 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.20848 12 4PY 0.00451 0.00000 0.00000 0.08338 0.00000 13 4PZ 0.00000 0.01636 0.11347 0.00000 0.00000 14 5XX 0.00000 -0.01214 0.01076 0.00000 0.00000 15 5YY 0.00000 -0.01432 0.02343 0.00000 0.00000 16 5ZZ 0.00000 -0.00092 -0.05627 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03684 19 5YZ -0.00591 0.00000 0.00000 -0.02790 0.00000 20 2 F 1S 0.00000 0.07653 -0.05275 0.00000 0.00000 21 2S 0.00000 -0.16796 0.10904 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.40122 23 2PY 0.01252 0.00000 0.00000 0.19968 0.00000 24 2PZ 0.00000 0.11975 -0.44720 0.00000 0.00000 25 3S 0.00000 -0.21973 0.18809 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.27057 27 3PY 0.00954 0.00000 0.00000 0.13489 0.00000 28 3PZ 0.00000 0.06318 -0.28734 0.00000 0.00000 29 4XX 0.00000 -0.00011 0.00126 0.00000 0.00000 30 4YY 0.00000 -0.00178 -0.00041 0.00000 0.00000 31 4ZZ 0.00000 0.01061 -0.03209 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.02328 34 4YZ 0.00222 0.00000 0.00000 0.01537 0.00000 35 3 F 1S -0.16146 0.07761 0.01020 0.05130 0.00000 36 2S 0.35323 -0.16372 -0.01961 -0.11166 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.15107 38 2PY -0.04492 -0.07869 -0.04813 -0.29761 0.00000 39 2PZ 0.00182 0.00575 0.09477 -0.00446 0.00000 40 3S 0.36349 -0.22735 -0.04199 -0.17127 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.09949 42 3PY -0.03557 -0.03797 -0.02774 -0.19473 0.00000 43 3PZ 0.00155 0.00303 0.06136 -0.00926 0.00000 44 4XX 0.00109 0.00236 0.00064 -0.00226 0.00000 45 4YY 0.01844 0.00904 0.00369 0.02109 0.00000 46 4ZZ 0.00205 0.00145 0.00146 -0.00113 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.01010 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00099 49 4YZ -0.00026 -0.00090 -0.00790 0.00149 0.00000 50 4 F 1S 0.16146 0.07761 0.01020 -0.05130 0.00000 51 2S -0.35323 -0.16372 -0.01961 0.11166 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.15107 53 2PY -0.04492 0.07869 0.04813 -0.29761 0.00000 54 2PZ -0.00182 0.00575 0.09477 0.00446 0.00000 55 3S -0.36349 -0.22735 -0.04199 0.17127 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.09949 57 3PY -0.03557 0.03797 0.02774 -0.19473 0.00000 58 3PZ -0.00155 0.00303 0.06136 0.00926 0.00000 59 4XX -0.00109 0.00236 0.00064 0.00226 0.00000 60 4YY -0.01844 0.00904 0.00369 -0.02109 0.00000 61 4ZZ -0.00205 0.00145 0.00146 0.00113 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.01010 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00099 64 4YZ -0.00026 0.00090 0.00790 0.00149 0.00000 16 17 18 19 20 (B2)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.47558 -0.43670 -0.41252 -0.40873 -0.39193 1 1 Cl 1S 0.00000 0.00000 0.00601 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02805 0.00000 0.00000 3 2PX 0.00000 0.11026 0.00000 0.00000 0.00000 4 2PY 0.05273 0.00000 0.00000 0.00000 0.00945 5 2PZ 0.00000 0.00000 -0.03973 0.00000 0.00000 6 3S 0.00000 0.00000 0.06400 0.00000 0.00000 7 3PX 0.00000 -0.29242 0.00000 0.00000 0.00000 8 3PY -0.13995 0.00000 0.00000 0.00000 -0.03266 9 3PZ 0.00000 0.00000 0.10017 0.00000 0.00000 10 4S 0.00000 0.00000 0.04653 0.00000 0.00000 11 4PX 0.00000 -0.12893 0.00000 0.00000 0.00000 12 4PY -0.01467 0.00000 0.00000 0.00000 0.06921 13 4PZ 0.00000 0.00000 0.13981 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00818 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.07663 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.05488 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.06166 0.00000 18 5XZ 0.00000 -0.03032 0.00000 0.00000 0.00000 19 5YZ -0.05958 0.00000 0.00000 0.00000 0.03645 20 2 F 1S 0.00000 0.00000 -0.00755 0.00000 0.00000 21 2S 0.00000 0.00000 0.01996 0.00000 0.00000 22 2PX 0.00000 0.50683 0.00000 0.00000 0.00000 23 2PY 0.55465 0.00000 0.00000 0.00000 0.32346 24 2PZ 0.00000 0.00000 0.22472 0.00000 0.00000 25 3S 0.00000 0.00000 0.05462 0.00000 0.00000 26 3PX 0.00000 0.35885 0.00000 0.00000 0.00000 27 3PY 0.39682 0.00000 0.00000 0.00000 0.19001 28 3PZ 0.00000 0.00000 0.17293 0.00000 0.00000 29 4XX 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0.00001 0.00000 55 3S -0.00004 0.00000 0.00000 -0.00003 0.00000 56 3PX 0.00000 0.00004 -0.00002 0.00000 0.00000 57 3PY -0.00015 0.00000 0.00000 0.00009 0.00000 58 3PZ -0.00019 0.00000 0.00000 0.00029 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 36 37 38 39 40 36 2S 0.55160 37 2PX 0.00000 0.88664 38 2PY 0.00000 0.00000 0.63623 39 2PZ 0.00000 0.00000 0.00000 0.84670 40 3S 0.45237 0.00000 0.00000 0.00000 0.66096 41 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.22868 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.30315 0.00000 44 4XX 0.00082 0.00000 0.00000 0.00000 0.00039 45 4YY 0.00779 0.00000 0.00000 0.00000 0.00961 46 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00127 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 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00001 0.00000 0.00011 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 3PX 0.46618 42 3PY 0.00000 0.33212 43 3PZ 0.00000 0.00000 0.43585 44 4XX 0.00000 0.00000 0.00000 0.00033 45 4YY 0.00000 0.00000 0.00000 0.00007 0.00419 46 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00005 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 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00011 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00087 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 4ZZ 0.00036 47 4XY 0.00000 0.00107 48 4XZ 0.00000 0.00000 0.00002 49 4YZ 0.00000 0.00000 0.00000 0.00113 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08746 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05218 52 2PX 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.04133 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00056 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 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 51 52 53 54 55 51 2S 0.55160 52 2PX 0.00000 0.88664 53 2PY 0.00000 0.00000 0.63623 54 2PZ 0.00000 0.00000 0.00000 0.84670 55 3S 0.45237 0.00000 0.00000 0.00000 0.66096 56 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.22868 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.30315 0.00000 59 4XX 0.00082 0.00000 0.00000 0.00000 0.00039 60 4YY 0.00779 0.00000 0.00000 0.00000 0.00961 61 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00127 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 0.46618 57 3PY 0.00000 0.33212 58 3PZ 0.00000 0.00000 0.43585 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00007 0.00419 61 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00005 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 0.00036 62 4XY 0.00000 0.00107 63 4XZ 0.00000 0.00000 0.00002 64 4YZ 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98701 5 2PZ 1.98761 6 3S 1.61559 7 3PX 1.52680 8 3PY 0.78952 9 3PZ 0.81236 10 4S 0.38563 11 4PX 0.48723 12 4PY 0.07896 13 4PZ 0.17978 14 5XX -0.01418 15 5YY 0.03827 16 5ZZ 0.03149 17 5XY 0.01960 18 5XZ 0.01265 19 5YZ 0.03083 20 2 F 1S 1.99343 21 2S 0.97292 22 2PX 1.23287 23 2PY 1.21650 24 2PZ 0.79030 25 3S 0.97686 26 3PX 0.75032 27 3PY 0.74185 28 3PZ 0.52081 29 4XX 0.00528 30 4YY 0.00576 31 4ZZ 0.04395 32 4XY 0.00013 33 4XZ 0.00431 34 4YZ 0.00403 35 3 F 1S 1.99332 36 2S 0.95160 37 2PX 1.20616 38 2PY 0.89380 39 2PZ 1.15610 40 3S 1.00772 41 3PX 0.77663 42 3PY 0.60492 43 3PZ 0.75833 44 4XX 0.00224 45 4YY 0.03395 46 4ZZ 0.00391 47 4XY 0.00288 48 4XZ 0.00006 49 4YZ 0.00277 50 4 F 1S 1.99332 51 2S 0.95160 52 2PX 1.20616 53 2PY 0.89380 54 2PZ 1.15610 55 3S 1.00772 56 3PX 0.77663 57 3PY 0.60492 58 3PZ 0.75833 59 4XX 0.00224 60 4YY 0.03395 61 4ZZ 0.00391 62 4XY 0.00288 63 4XZ 0.00006 64 4YZ 0.00277 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.777955 0.095115 0.039413 0.039413 2 F 0.095115 9.205221 -0.020504 -0.020504 3 F 0.039413 -0.020504 9.374373 0.001106 4 F 0.039413 -0.020504 0.001106 9.374373 Mulliken charges: 1 1 Cl 1.048104 2 F -0.259328 3 F -0.394388 4 F -0.394388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048104 2 F -0.259328 3 F -0.394388 4 F -0.394388 APT charges: 1 1 Cl 1.482380 2 F -0.292560 3 F -0.594910 4 F -0.594910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482380 2 F -0.292560 3 F -0.594910 4 F -0.594910 Electronic spatial extent (au): = 318.9906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8337 Tot= 0.8337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4523 YY= -31.8710 ZZ= -24.7878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9181 YY= -4.5006 ZZ= 2.5825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7207 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2130 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7261 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4457 YYYY= -203.0491 ZZZZ= -72.1032 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8424 XXZZ= -15.9296 YYZZ= -44.7933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.918920251744D+02 E-N=-2.190406282267D+03 KE= 7.561124137306D+02 Symmetry A1 KE= 5.483931666998D+02 Symmetry A2 KE= 6.290494756689D+00 Symmetry B1 KE= 5.968528547116D+01 Symmetry B2 KE= 1.417434668029D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.793227 136.910368 2 (A1)--O -24.778535 37.085278 3 (A1)--O -24.696756 37.086220 4 (B2)--O -24.696754 37.082004 5 (A1)--O -9.684529 21.571908 6 (B2)--O -7.450341 20.540558 7 (A1)--O -7.448338 20.546452 8 (B1)--O -7.431727 20.575529 9 (A1)--O -1.282110 3.490014 10 (A1)--O -1.173511 3.847872 11 (B2)--O -1.171129 3.746480 12 (A1)--O -0.890161 4.003817 13 (A1)--O -0.595027 2.997896 14 (B2)--O -0.588853 3.011858 15 (B1)--O -0.538416 2.575499 16 (B2)--O -0.475576 3.097980 17 (B1)--O -0.436704 3.205931 18 (A1)--O -0.412525 3.173950 19 (A2)--O -0.408735 3.145247 20 (B2)--O -0.391932 3.392853 21 (A1)--O -0.374251 3.482808 22 (B1)--O -0.334590 3.485684 23 (A1)--V -0.150581 3.927274 24 (B2)--V -0.052384 4.418545 25 (A1)--V 0.283889 1.864312 26 (A1)--V 0.347754 2.485553 27 (B1)--V 0.380910 2.431732 28 (B2)--V 0.391120 2.033098 29 (B2)--V 0.598169 3.039244 30 (A2)--V 0.640475 2.836799 31 (B1)--V 0.659765 2.820766 32 (A1)--V 0.773547 2.858728 33 (A1)--V 0.804360 3.275822 34 (A1)--V 1.062522 3.376561 35 (A1)--V 1.122251 4.020380 36 (B2)--V 1.125757 4.182738 37 (B2)--V 1.165933 3.788182 38 (B1)--V 1.207621 4.415020 39 (A2)--V 1.237153 4.401882 40 (A1)--V 1.249441 4.362864 41 (B1)--V 1.258272 4.580008 42 (B2)--V 1.361583 4.415882 43 (A1)--V 1.475495 3.218411 44 (A1)--V 1.549035 3.279582 45 (A2)--V 1.781052 2.794521 46 (B2)--V 1.783172 2.999566 47 (A1)--V 1.783397 2.900049 48 (B1)--V 1.819980 2.905127 49 (B2)--V 1.823873 3.353949 50 (B1)--V 1.845376 2.816866 51 (A2)--V 1.849070 2.821405 52 (A1)--V 1.874774 2.916654 53 (B1)--V 1.893878 3.111005 54 (B2)--V 1.927348 3.158778 55 (A2)--V 1.941934 3.115401 56 (A1)--V 1.949579 3.245708 57 (B2)--V 1.998207 3.364750 58 (B2)--V 2.214402 5.160177 59 (A1)--V 2.321034 5.617051 60 (A1)--V 2.608512 5.197926 61 (A1)--V 3.640913 10.743622 62 (A1)--V 3.810311 11.117252 63 (B2)--V 4.208506 12.137457 64 (A1)--V 4.303278 14.259229 Total kinetic energy from orbitals= 7.561124137306D+02 Exact polarizability: 10.598 0.000 33.019 0.000 0.000 18.626 Approx polarizability: 14.158 0.000 69.096 0.000 0.000 31.743 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75360 2 Cl 1 S Cor( 2S) 1.99998 -10.65533 3 Cl 1 S Val( 3S) 1.89515 -0.93786 4 Cl 1 S Ryd( 4S) 0.01295 0.38905 5 Cl 1 S Ryd( 5S) 0.00001 4.15140 6 Cl 1 px Cor( 2p) 2.00000 -7.43024 7 Cl 1 px Val( 3p) 1.99694 -0.44426 8 Cl 1 px Ryd( 4p) 0.00245 0.38478 9 Cl 1 py Cor( 2p) 1.99998 -7.44721 10 Cl 1 py Val( 3p) 0.84531 -0.34317 11 Cl 1 py Ryd( 4p) 0.00507 0.50436 12 Cl 1 pz Cor( 2p) 1.99998 -7.44587 13 Cl 1 pz Val( 3p) 0.95223 -0.38540 14 Cl 1 pz Ryd( 4p) 0.00759 0.41589 15 Cl 1 dxy Ryd( 3d) 0.00685 0.72580 16 Cl 1 dxz Ryd( 3d) 0.00398 0.71781 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71643 18 Cl 1 dx2y2 Ryd( 3d) 0.01945 0.81753 19 Cl 1 dz2 Ryd( 3d) 0.01564 0.82313 20 F 2 S Cor( 1S) 1.99998 -24.62916 21 F 2 S Val( 2S) 1.95217 -1.31326 22 F 2 S Ryd( 3S) 0.00024 1.66330 23 F 2 S Ryd( 4S) 0.00001 3.43110 24 F 2 px Val( 2p) 1.99485 -0.46642 25 F 2 px Ryd( 3p) 0.00005 1.19189 26 F 2 py Val( 2p) 1.97066 -0.46393 27 F 2 py Ryd( 3p) 0.00063 1.25195 28 F 2 pz Val( 2p) 1.39111 -0.46725 29 F 2 pz Ryd( 3p) 0.00012 1.56732 30 F 2 dxy Ryd( 3d) 0.00003 1.78822 31 F 2 dxz Ryd( 3d) 0.00162 1.82732 32 F 2 dyz Ryd( 3d) 0.00175 1.84439 33 F 2 dx2y2 Ryd( 3d) 0.00004 1.81280 34 F 2 dz2 Ryd( 3d) 0.00254 2.16964 35 F 3 S Cor( 1S) 1.99999 -24.56093 36 F 3 S Val( 2S) 1.96203 -1.23765 37 F 3 S Ryd( 3S) 0.00059 1.58142 38 F 3 S Ryd( 4S) 0.00002 3.65288 39 F 3 px Val( 2p) 1.99539 -0.39916 40 F 3 px Ryd( 3p) 0.00009 1.23001 41 F 3 py Val( 2p) 1.55639 -0.39959 42 F 3 py Ryd( 3p) 0.00018 1.61150 43 F 3 pz Val( 2p) 1.93526 -0.39783 44 F 3 pz Ryd( 3p) 0.00018 1.25876 45 F 3 dxy Ryd( 3d) 0.00113 1.86347 46 F 3 dxz Ryd( 3d) 0.00001 1.84089 47 F 3 dyz Ryd( 3d) 0.00123 1.87276 48 F 3 dx2y2 Ryd( 3d) 0.00148 2.06586 49 F 3 dz2 Ryd( 3d) 0.00053 1.92054 50 F 4 S Cor( 1S) 1.99999 -24.56093 51 F 4 S Val( 2S) 1.96203 -1.23765 52 F 4 S Ryd( 3S) 0.00059 1.58142 53 F 4 S Ryd( 4S) 0.00002 3.65288 54 F 4 px Val( 2p) 1.99539 -0.39916 55 F 4 px Ryd( 3p) 0.00009 1.23001 56 F 4 py Val( 2p) 1.55639 -0.39959 57 F 4 py Ryd( 3p) 0.00018 1.61150 58 F 4 pz Val( 2p) 1.93526 -0.39783 59 F 4 pz Ryd( 3p) 0.00018 1.25876 60 F 4 dxy Ryd( 3d) 0.00113 1.86347 61 F 4 dxz Ryd( 3d) 0.00001 1.84089 62 F 4 dyz Ryd( 3d) 0.00123 1.87276 63 F 4 dx2y2 Ryd( 3d) 0.00148 2.06586 64 F 4 dz2 Ryd( 3d) 0.00053 1.92054 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22478 9.99993 5.68963 0.08565 15.77522 F 2 -0.31582 1.99998 7.30880 0.00703 9.31582 F 3 -0.45448 1.99999 7.44906 0.00543 9.45448 F 4 -0.45448 1.99999 7.44906 0.00543 9.45448 ======================================================================= * Total * 0.00000 15.99990 27.89656 0.10354 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89656 ( 99.6306% of 28) Natural Minimal Basis 43.89646 ( 99.7647% of 44) Natural Rydberg Basis 0.10354 ( 0.2353% 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( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) 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 43.45073 0.54927 8 3 0 11 2 3 0.14 2(2) 1.90 43.45073 0.54927 8 3 0 11 2 3 0.14 3(1) 1.80 43.45073 0.54927 8 3 0 11 0 3 0.14 4(2) 1.80 43.45073 0.54927 8 3 0 11 0 3 0.14 5(1) 1.70 43.45073 0.54927 8 3 0 11 0 3 0.14 6(2) 1.70 43.45073 0.54927 8 3 0 11 0 3 0.14 7(1) 1.60 43.45073 0.54927 8 3 0 11 0 3 0.14 8(2) 1.60 43.45073 0.54927 8 3 0 11 0 3 0.14 9(1) 1.50 42.87268 1.12732 8 1 0 13 0 2 0.65 10(2) 1.50 42.87268 1.12732 8 1 0 13 0 2 0.65 11(1) 1.90 43.45073 0.54927 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 27.45083 ( 98.039% of 28) ================== ============================ Total Lewis 43.45073 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51263 ( 1.165% of 44) Rydberg non-Lewis 0.03664 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54927 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90795) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2595 0.0472 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8685 0.1638 0.0000 0.0000 0.0000 0.2373 0.3051 ( 68.08%) 0.8251* F 2 s( 7.17%)p12.91( 92.64%)d 0.03( 0.19%) 0.0000 0.2678 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9625 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 2. (1.85686) BD ( 1)Cl 1 - F 3 ( 20.00%) 0.4472*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 -0.1045 0.2380 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 0.2656 0.1731 0.0000 0.0000 0.0187 0.4370 0.3753 ( 80.00%) 0.8944* F 3 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 -0.2738 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0008 0.0313 0.0182 3. (1.85686) BD ( 1)Cl 1 - F 4 ( 20.00%) 0.4472*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 0.1045 -0.2380 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 -0.2656 -0.1731 0.0000 0.0000 0.0187 -0.4370 -0.3753 ( 80.00%) 0.8944* F 4 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 0.2738 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0008 -0.0313 -0.0182 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. (2.00000) 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. (1.99998) 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. (1.99999) 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. (1.99999) 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 0.9994 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2989 0.0157 0.0000 0.0000 0.0000 0.0251 0.0096 14. (1.99938) LP ( 1) F 2 s( 92.81%)p 0.08( 7.19%)d 0.00( 0.00%) 0.0000 0.9634 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.2682 0.0028 0.0000 0.0000 0.0000 -0.0002 0.0017 15. (1.99620) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 16. (1.97219) LP ( 3) 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 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.48%)p 0.11( 9.52%)d 0.00( 0.00%) 0.0000 0.9512 -0.0021 0.0002 0.0000 0.0000 0.2762 -0.0037 -0.1375 0.0003 0.0000 0.0000 0.0034 -0.0012 0.0000 18. (1.99634) 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 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0010 0.0000 0.0000 0.0000 19. (1.93572) LP ( 3) F 3 s( 2.02%)p48.57( 97.93%)d 0.03( 0.06%) 0.0000 0.1420 -0.0007 -0.0004 0.0000 0.0000 0.0040 0.0005 0.9896 -0.0012 0.0000 0.0000 -0.0239 -0.0007 0.0018 20. (1.99937) LP ( 1) F 4 s( 90.48%)p 0.11( 9.52%)d 0.00( 0.00%) 0.0000 0.9512 -0.0021 0.0002 0.0000 0.0000 -0.2762 0.0037 -0.1375 0.0003 0.0000 0.0000 -0.0034 -0.0012 0.0000 21. (1.99634) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0218 0.0010 0.0000 0.0000 0.0000 22. (1.93572) LP ( 3) F 4 s( 2.02%)p48.57( 97.93%)d 0.03( 0.06%) 0.0000 0.1420 -0.0007 -0.0004 0.0000 0.0000 -0.0040 -0.0005 0.9896 -0.0012 0.0000 0.0000 0.0239 -0.0007 0.0018 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.57%)d62.87( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0344 0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 24. (0.00816) RY*( 2)Cl 1 s( 21.55%)p 2.29( 49.36%)d 1.35( 29.09%) 0.0000 0.0000 0.0332 0.4630 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1107 -0.6938 0.0000 0.0000 0.0000 0.4044 -0.3569 25. (0.00685) 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 1.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00377) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 27. (0.00166) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0639 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1223 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.41%)p 0.80( 13.85%)d 3.95( 68.75%) 0.0000 0.0000 0.0091 0.4057 0.0968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3721 0.0000 0.0000 0.0000 -0.5811 0.5915 29. (0.00031) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.07%)d 0.01( 0.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0964 0.0000 0.0000 0.0000 30. (0.00014) RY*( 8)Cl 1 s( 50.24%)p 0.59( 29.62%)d 0.40( 20.14%) 0.0000 0.0000 0.0094 0.7054 0.0683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.5414 0.0000 0.0000 0.0000 -0.2333 -0.3834 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.06%)d 0.28( 21.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8834 0.0000 0.0000 0.0000 0.0000 0.4684 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.68%)p 0.41( 27.13%)d 0.09( 6.19%) 0.0000 -0.0013 0.8155 0.0421 0.0000 0.0000 0.0000 0.0000 -0.0017 0.5209 0.0000 0.0000 0.0000 0.2487 0.0012 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.56%)d 6.38( 86.44%) 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3674 0.0000 0.0000 0.0000 0.0000 0.0000 0.9297 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.02%)d 3.54( 77.98%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.58%)p 0.16( 0.89%)d16.78( 93.54%) 38. (0.00002) RY*( 7) F 2 s( 10.92%)p 1.27( 13.89%)d 6.89( 75.19%) 39. (0.00000) RY*( 8) F 2 s( 31.08%)p 1.86( 57.71%)d 0.36( 11.21%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.51%)d 0.16( 13.49%) 41. (0.00000) RY*(10) F 2 s( 85.76%)p 0.01( 0.55%)d 0.16( 13.69%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.28%)d 0.25( 16.94%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 -0.0023 -0.3931 0.0070 -0.0906 0.0000 0.0000 0.2760 0.2477 0.1785 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.39( 79.49%)d 4.00( 16.41%) 0.0000 -0.0017 0.1346 0.1513 0.0000 0.0000 0.0044 -0.2114 -0.0067 0.8661 0.0000 0.0000 -0.3591 0.0527 -0.1798 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 0.0000 0.0000 0.0000 0.0000 0.0206 0.3766 0.0000 0.0000 0.0000 0.0000 0.9222 -0.0857 0.0000 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.21%)d 0.19( 15.79%) 46. (0.00004) RY*( 5) F 3 s( 8.66%)p 4.06( 35.17%)d 6.49( 56.18%) 47. (0.00004) RY*( 6) F 3 s( 7.70%)p 1.07( 8.23%)d10.92( 84.07%) 48. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 1.62%)d60.88( 98.38%) 49. (0.00002) RY*( 8) F 3 s( 65.95%)p 0.05( 3.24%)d 0.47( 30.81%) 50. (0.00000) RY*( 9) F 3 s( 44.04%)p 1.19( 52.61%)d 0.08( 3.35%) 51. (0.00000) RY*(10) F 3 s( 2.78%)p 1.86( 5.16%)d33.17( 92.07%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.28%)d 0.25( 16.94%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 0.0023 0.3931 0.0070 -0.0906 0.0000 0.0000 -0.2760 0.2477 0.1785 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.39( 79.49%)d 4.00( 16.41%) 0.0000 -0.0017 0.1346 0.1513 0.0000 0.0000 -0.0044 0.2114 -0.0067 0.8661 0.0000 0.0000 0.3591 0.0527 -0.1798 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.3766 0.0000 0.0000 0.0000 0.0000 0.9222 0.0857 0.0000 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.21%)d 0.19( 15.79%) 56. (0.00004) RY*( 5) F 4 s( 8.66%)p 4.06( 35.17%)d 6.49( 56.18%) 57. (0.00004) RY*( 6) F 4 s( 7.70%)p 1.07( 8.23%)d10.92( 84.07%) 58. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 1.62%)d60.88( 98.38%) 59. (0.00002) RY*( 8) F 4 s( 65.95%)p 0.05( 3.24%)d 0.47( 30.81%) 60. (0.00000) RY*( 9) F 4 s( 44.04%)p 1.19( 52.61%)d 0.08( 3.35%) 61. (0.00000) RY*(10) F 4 s( 2.78%)p 1.86( 5.16%)d33.17( 92.07%) 62. (0.14883) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2595 0.0472 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8685 0.1638 0.0000 0.0000 0.0000 0.2373 0.3051 ( 31.92%) -0.5650* F 2 s( 7.17%)p12.91( 92.64%)d 0.03( 0.19%) 0.0000 0.2678 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9625 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 63. (0.18190) BD*( 1)Cl 1 - F 3 ( 80.00%) 0.8944*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 -0.1045 0.2380 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 0.2656 0.1731 0.0000 0.0000 0.0187 0.4370 0.3753 ( 20.00%) -0.4472* F 3 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 -0.2738 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0008 0.0313 0.0182 64. (0.18190) BD*( 1)Cl 1 - F 4 ( 80.00%) 0.8944*Cl 1 s( 6.76%)p 8.88( 60.02%)d 4.92( 33.22%) 0.0000 0.0000 0.1045 -0.2380 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0478 0.0000 -0.2656 -0.1731 0.0000 0.0000 0.0187 -0.4370 -0.3753 ( 20.00%) -0.4472* F 4 s( 7.50%)p12.31( 92.37%)d 0.02( 0.13%) 0.0000 0.2738 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0008 -0.0313 -0.0182 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 92.8 90.0 56.3 270.0 149.1 92.0 270.0 4.8 3. BD ( 1)Cl 1 - F 4 92.8 270.0 56.3 90.0 149.1 92.0 90.0 4.8 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.3 90.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 0.3 270.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 92.8 90.0 56.3 270.0 149.1 92.0 270.0 4.8 64. BD*( 1)Cl 1 - F 4 92.8 270.0 56.3 90.0 149.1 92.0 90.0 4.8 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 2.29 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.18 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.69 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.69 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.69 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.21 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.91 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.86 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.69 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.21 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.86 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.91 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.05 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.23 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.23 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.78 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.44 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.72 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.72 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.40 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.36 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.40 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.36 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.12 0.52 0.108 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.76 0.17 0.197 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.76 0.17 0.197 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.08 2.00 0.137 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.08 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90795 -0.73475 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85686 -0.56919 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85686 -0.56919 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75360 5. CR ( 2)Cl 1 1.99998 -10.65530 6. CR ( 3)Cl 1 2.00000 -7.43024 7. CR ( 4)Cl 1 1.99998 -7.44721 8. CR ( 5)Cl 1 1.99998 -7.44587 9. CR ( 1) F 2 1.99998 -24.62917 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56097 64(v) 11. CR ( 1) F 4 1.99999 -24.56097 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44540 13. LP ( 2)Cl 1 1.99924 -0.90508 62(g) 14. LP ( 1) F 2 1.99938 -1.23972 63(v),64(v) 15. LP ( 2) F 2 1.99620 -0.46757 26(v) 16. LP ( 3) F 2 1.97219 -0.46510 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14701 64(v),27(v) 18. LP ( 2) F 3 1.99634 -0.39999 25(v) 19. LP ( 3) F 3 1.93572 -0.41578 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14701 63(v),27(v) 21. LP ( 2) F 4 1.99634 -0.39999 25(v) 22. LP ( 3) F 4 1.93572 -0.41578 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70255 24. RY*( 2)Cl 1 0.00816 0.42615 25. RY*( 3)Cl 1 0.00685 0.72580 26. RY*( 4)Cl 1 0.00377 0.70951 27. RY*( 5)Cl 1 0.00166 0.51650 28. RY*( 6)Cl 1 0.00045 0.83152 29. RY*( 7)Cl 1 0.00031 0.39421 30. RY*( 8)Cl 1 0.00014 0.51453 31. RY*( 9)Cl 1 0.00000 4.12423 32. RY*( 1) F 2 0.00077 1.45578 33. RY*( 2) F 2 0.00034 1.86211 34. RY*( 3) F 2 0.00032 1.70258 35. RY*( 4) F 2 0.00008 1.64172 36. RY*( 5) F 2 0.00003 1.78822 37. RY*( 6) F 2 0.00004 2.00179 38. RY*( 7) F 2 0.00002 1.87221 39. RY*( 8) F 2 0.00000 1.57510 40. RY*( 9) F 2 0.00000 1.31778 41. RY*( 10) F 2 0.00000 3.33390 42. RY*( 1) F 3 0.00063 1.68610 43. RY*( 2) F 3 0.00021 1.48728 44. RY*( 3) F 3 0.00020 1.74610 45. RY*( 4) F 3 0.00007 1.35808 46. RY*( 5) F 3 0.00004 1.70588 47. RY*( 6) F 3 0.00004 2.16560 48. RY*( 7) F 3 0.00001 1.83103 49. RY*( 8) F 3 0.00002 2.54322 50. RY*( 9) F 3 0.00000 2.53824 51. RY*( 10) F 3 0.00000 1.83912 52. RY*( 1) F 4 0.00063 1.68610 53. RY*( 2) F 4 0.00021 1.48728 54. RY*( 3) F 4 0.00020 1.74610 55. RY*( 4) F 4 0.00007 1.35808 56. RY*( 5) F 4 0.00004 1.70588 57. RY*( 6) F 4 0.00004 2.16560 58. RY*( 7) F 4 0.00001 1.83103 59. RY*( 8) F 4 0.00002 2.54322 60. RY*( 9) F 4 0.00000 2.53824 61. RY*( 10) F 4 0.00000 1.83912 62. BD*( 1)Cl 1 - F 2 0.14883 -0.00246 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18190 0.16343 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18190 0.16343 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45073 ( 98.7517%) Valence non-Lewis 0.51263 ( 1.1651%) Rydberg non-Lewis 0.03664 ( 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 --- -14.4966 -0.0038 -0.0028 -0.0023 0.7868 12.1705 Low frequencies --- 304.7492 309.1226 400.8352 Diagonal vibrational polarizability: 5.1008902 17.8192006 6.0498272 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B1 B2 Frequencies -- 304.7492 309.1221 400.8351 Red. masses -- 21.4772 24.5157 19.3611 Frc consts -- 1.1752 1.3802 1.8328 IR Inten -- 13.5216 18.1123 0.9431 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.39 0.59 0.00 0.00 0.00 -0.15 0.00 2 9 0.00 0.00 0.42 0.06 0.00 0.00 0.00 0.77 0.00 3 9 0.00 -0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 -0.36 4 9 0.00 0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 0.36 4 5 6 A1 A1 B2 Frequencies -- 539.9966 738.0577 751.0882 Red. masses -- 19.0491 22.7518 25.3133 Frc consts -- 3.2727 7.3021 8.4136 IR Inten -- 2.6504 38.1984 370.2285 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 2 9 0.00 0.00 0.21 0.00 0.00 -0.84 0.00 -0.07 0.00 3 9 0.00 0.69 -0.05 0.00 0.17 -0.03 0.00 -0.54 0.06 4 9 0.00 -0.69 -0.05 0.00 -0.17 -0.03 0.00 -0.54 -0.06 ------------------- - 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 -- 139.25344 404.78797 544.04141 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.62199 0.21397 0.15920 Rotational constants (GHZ): 12.96012 4.45849 3.31729 Zero-point vibrational energy 18206.3 (Joules/Mol) 4.35140 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.47 444.76 576.71 776.93 1061.90 (Kelvin) 1080.65 Zero-point correction= 0.006934 (Hartree/Particle) Thermal correction to Energy= 0.011287 Thermal correction to Enthalpy= 0.012231 Thermal correction to Gibbs Free Energy= -0.019992 Sum of electronic and zero-point Energies= -759.458382 Sum of electronic and thermal Energies= -759.454029 Sum of electronic and thermal Enthalpies= -759.453085 Sum of electronic and thermal Free Energies= -759.485308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.083 13.405 67.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 23.554 Vibrational 5.305 7.444 4.798 Vibration 1 0.696 1.665 1.391 Vibration 2 0.698 1.656 1.367 Vibration 3 0.767 1.468 0.960 Vibration 4 0.895 1.162 0.565 Q Log10(Q) Ln(Q) Total Bot 0.156988D+10 9.195866 21.174264 Total V=0 0.242919D+13 12.385461 28.518577 Vib (Bot) 0.144489D-02 -2.840166 -6.539723 Vib (Bot) 1 0.622366D+00 -0.205954 -0.474228 Vib (Bot) 2 0.612021D+00 -0.213234 -0.490989 Vib (Bot) 3 0.444391D+00 -0.352235 -0.811051 Vib (Bot) 4 0.293401D+00 -0.532539 -1.226215 Vib (V=0) 0.223578D+01 0.349429 0.804590 Vib (V=0) 1 0.129834D+01 0.113387 0.261083 Vib (V=0) 2 0.129030D+01 0.110690 0.254873 Vib (V=0) 3 0.116894D+01 0.067793 0.156099 Vib (V=0) 4 0.107973D+01 0.033314 0.076709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.313436D+05 4.496149 10.352766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.000462837 0.000000000 2 9 0.000000000 0.000440342 0.000000000 3 9 0.000283933 0.000011248 0.000000000 4 9 -0.000283933 0.000011248 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462837 RMS 0.000217870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000440342 RMS 0.000211738 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 0.25182 R2 0.01635 0.20556 R3 0.01635 0.01159 0.20556 A1 0.01149 0.01134 -0.01598 0.19204 A2 0.01149 -0.01598 0.01134 -0.14524 0.19204 A3 0.02298 -0.00463 -0.00463 0.04680 0.04680 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09361 A4 0.00000 0.00002 D1 0.00000 -0.00018 0.00177 ITU= 0 Eigenvalues --- 0.00179 0.13160 0.18894 0.21053 0.26725 Eigenvalues --- 0.34231 Angle between quadratic step and forces= 12.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093372 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.14D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11852 0.00044 0.00000 0.00205 0.00205 3.12058 R2 3.26794 -0.00028 0.00000 -0.00148 -0.00148 3.26645 R3 3.26794 -0.00028 0.00000 -0.00148 -0.00148 3.26645 A1 1.52125 -0.00003 0.00000 -0.00041 -0.00041 1.52083 A2 1.52125 -0.00003 0.00000 -0.00041 -0.00041 1.52083 A3 3.04249 -0.00006 0.00000 -0.00083 -0.00083 3.04167 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000212 0.000300 YES Maximum Displacement 0.001550 0.001800 YES RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-9.066738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6503 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.7293 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.7293 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 87.161 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.161 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.322 -DE/DX = -0.0001 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|Cl1F3|EMW15|09-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|Cl,0.,-0.3928895997,0.|F,0.,1.25 73614655,0.|F,-1.7271950343,-0.3072364704,0.|F,1.7271950343,-0.3072364 704,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-759.465316|RMSD=1.027e -009|RMSF=2.179e-004|ZeroPoint=0.0069344|Thermal=0.0112868|Dipole=0.,- 0.3280032,0.|DipoleDeriv=2.7455797,0.,0.,0.,1.0771463,0.,0.,0.,0.62441 51,-0.2911704,0.,0.,0.,-0.5097018,0.,0.,0.,-0.0768089,-1.2272046,-0.06 48832,0.,0.1496915,-0.2837223,0.,0.,0.,-0.2738031,-1.2272046,0.0648832 ,0.,-0.1496915,-0.2837223,0.,0.,0.,-0.2738031|Polar=33.01926,0.,18.626 3622,0.,0.,10.5980553|PG=C02V [C2(F1Cl1),SGV(F2)]|NImag=0||0.41643810, 0.,0.29369683,0.,0.,0.06216271,-0.04841740,0.,0.,0.06922087,0.,-0.2323 7024,0.,0.,0.25181929,0.,0.,0.00357846,0.,0.,0.00007901,-0.18401035,0. 02987542,0.,-0.01040174,-0.01685026,0.,0.20535135,0.03237416,-0.030663 29,0.,-0.03262277,-0.00972452,0.,-0.00638827,0.03580751,0.,0.,-0.03287 058,0.,0.,-0.00182873,0.,0.,0.01740290,-0.18401035,-0.02987542,0.,-0.0 1040174,0.01685026,0.,-0.01093926,0.00663688,0.,0.20535135,-0.03237416 ,-0.03066329,0.,0.03262277,-0.00972452,0.,-0.00663688,0.00458030,0.,0. 00638827,0.03580751,0.,0.,-0.03287058,0.,0.,-0.00182873,0.,0.,0.017296 41,0.,0.,0.01740290||0.,0.00046284,0.,0.,-0.00044034,0.,-0.00028393,-0 .00001125,0.,0.00028393,-0.00001125,0.|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:38:14 2017.