Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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 24-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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 -2.56966 1.74923 1.29 F -1.27966 1.74923 1.29 F -2.56966 1.80549 0.00123 F -2.56966 1.80549 2.57877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.29 estimate D2E/DX2 ! ! R2 R(1,3) 1.29 estimate D2E/DX2 ! ! R3 R(1,4) 1.29 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 175.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 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 -2.569659 1.749226 1.290000 2 9 0 -1.279659 1.749226 1.290000 3 9 0 -2.569659 1.805495 0.001228 4 9 0 -2.569659 1.805495 2.578772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.290000 0.000000 3 F 1.290000 1.824335 0.000000 4 F 1.290000 1.824335 2.577544 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.263864 0.023019 0.000000 2 9 0 1.026136 0.023019 0.000000 3 9 0 -0.263864 -0.033250 1.288772 4 9 0 -0.263864 -0.033250 -1.288772 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0909146 8.0005786 5.7294557 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 251.9088132164 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= 2.24D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 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 (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -758.933098818 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.9986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.75266 -24.76602 -24.70344 -24.70343 -9.65232 Alpha occ. eigenvalues -- -7.42397 -7.41319 -7.39317 -1.56707 -1.39020 Alpha occ. eigenvalues -- -1.32083 -0.80125 -0.68607 -0.68459 -0.67359 Alpha occ. eigenvalues -- -0.60595 -0.51936 -0.50058 -0.49501 -0.41910 Alpha occ. eigenvalues -- -0.28647 -0.18419 Alpha virt. eigenvalues -- 0.09674 0.28581 0.33844 0.35647 0.43953 Alpha virt. eigenvalues -- 0.60025 0.73735 0.75819 0.78361 0.89203 Alpha virt. eigenvalues -- 0.96770 1.08500 1.15019 1.16561 1.19242 Alpha virt. eigenvalues -- 1.19889 1.31530 1.33265 1.37608 1.40309 Alpha virt. eigenvalues -- 1.47071 1.59365 1.65673 1.68776 1.82928 Alpha virt. eigenvalues -- 1.85252 1.90244 1.91243 1.94942 1.95000 Alpha virt. eigenvalues -- 2.12824 2.36935 2.42078 2.42807 2.60677 Alpha virt. eigenvalues -- 3.03451 3.29720 3.31790 4.13061 4.38125 Alpha virt. eigenvalues -- 4.57520 5.35859 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.75266 -24.76602 -24.70344 -24.70343 -9.65232 1 1 Cl 1S 0.99601 0.00002 0.00000 0.00002 -0.28459 2 2S 0.01527 -0.00005 0.00000 -0.00010 1.02273 3 2PX 0.00011 0.00000 0.00000 0.00002 0.02135 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00081 5 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 6 3S -0.02105 0.00089 0.00000 0.00119 0.07215 7 3PX 0.00014 0.00105 0.00000 -0.00028 0.00525 8 3PY -0.00003 0.00002 0.00000 -0.00003 -0.00033 9 3PZ 0.00000 0.00000 0.00165 0.00000 0.00000 10 4S 0.00173 -0.00147 0.00000 -0.00183 -0.00671 11 4PX -0.00001 -0.00091 0.00000 -0.00016 0.00025 12 4PY 0.00000 0.00002 0.00000 0.00007 -0.00001 13 4PZ 0.00000 0.00000 -0.00223 0.00000 0.00000 14 5XX 0.00785 0.00023 0.00000 -0.00052 -0.01306 15 5YY 0.00770 -0.00020 0.00000 -0.00035 -0.01681 16 5ZZ 0.00834 -0.00057 0.00000 -0.00015 -0.00992 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00004 18 5XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 20 2 F 1S 0.00004 0.99284 0.00000 0.00026 -0.00020 21 2S 0.00010 0.01996 0.00000 -0.00052 0.00070 22 2PX 0.00013 -0.00125 0.00000 0.00015 -0.00035 23 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 24 2PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 25 3S -0.00034 0.01574 0.00000 0.00146 -0.00413 26 3PX 0.00009 0.00097 0.00000 -0.00047 0.00395 27 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 28 3PZ 0.00000 0.00000 0.00022 0.00000 0.00000 29 4XX -0.00014 -0.00886 0.00000 -0.00007 -0.00076 30 4YY 0.00016 -0.00815 0.00000 -0.00040 0.00020 31 4ZZ 0.00019 -0.00828 0.00000 -0.00030 0.00046 32 4XY 0.00000 0.00000 0.00000 0.00001 -0.00001 33 4XZ 0.00000 0.00000 -0.00011 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00006 -0.00028 0.70192 0.70202 -0.00022 36 2S 0.00022 -0.00043 0.01353 0.01397 0.00043 37 2PX 0.00000 -0.00010 0.00010 0.00009 -0.00005 38 2PY -0.00001 0.00000 0.00005 0.00006 0.00000 39 2PZ 0.00015 0.00010 -0.00070 -0.00072 -0.00016 40 3S -0.00076 0.00118 0.01325 0.01157 -0.00318 41 3PX 0.00000 0.00009 -0.00009 -0.00007 -0.00006 42 3PY -0.00002 0.00001 0.00000 -0.00003 -0.00019 43 3PZ 0.00035 -0.00044 0.00058 0.00014 0.00376 44 4XX 0.00027 -0.00024 -0.00629 -0.00597 0.00029 45 4YY 0.00028 -0.00033 -0.00625 -0.00591 0.00016 46 4ZZ -0.00024 -0.00002 -0.00683 -0.00606 -0.00108 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 48 4XZ 0.00000 -0.00010 0.00002 0.00003 0.00018 49 4YZ 0.00003 -0.00002 0.00002 0.00001 0.00011 50 4 F 1S 0.00006 -0.00028 -0.70192 0.70202 -0.00022 51 2S 0.00022 -0.00043 -0.01353 0.01397 0.00043 52 2PX 0.00000 -0.00010 -0.00010 0.00009 -0.00005 53 2PY -0.00001 0.00000 -0.00005 0.00006 0.00000 54 2PZ -0.00015 -0.00010 -0.00070 0.00072 0.00016 55 3S -0.00076 0.00118 -0.01325 0.01157 -0.00318 56 3PX 0.00000 0.00009 0.00009 -0.00007 -0.00006 57 3PY -0.00002 0.00001 0.00000 -0.00003 -0.00019 58 3PZ -0.00035 0.00044 0.00058 -0.00014 -0.00376 59 4XX 0.00027 -0.00024 0.00629 -0.00597 0.00029 60 4YY 0.00028 -0.00033 0.00625 -0.00591 0.00016 61 4ZZ -0.00024 -0.00002 0.00683 -0.00606 -0.00108 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 63 4XZ 0.00000 0.00010 0.00002 -0.00003 -0.00018 64 4YZ -0.00003 0.00002 0.00002 -0.00001 -0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -7.42397 -7.41319 -7.39317 -1.56707 -1.39020 1 1 Cl 1S 0.00000 0.00661 -0.00012 0.04832 0.00000 2 2S 0.00000 -0.02414 0.00043 -0.21751 0.00000 3 2PX 0.00000 0.98934 0.02106 -0.07884 0.00000 4 2PY 0.00000 -0.02107 0.99128 0.00347 0.00000 5 2PZ 0.98896 0.00000 0.00000 0.00000 -0.15399 6 3S 0.00000 0.00354 -0.00010 0.38365 0.00000 7 3PX 0.00000 0.03529 0.00073 0.15669 0.00000 8 3PY 0.00000 -0.00050 0.02710 -0.00687 0.00000 9 3PZ 0.03901 0.00000 0.00000 0.00000 0.30142 10 4S 0.00000 0.00418 -0.00014 0.01613 0.00000 11 4PX 0.00000 -0.00413 -0.00011 -0.01299 0.00000 12 4PY 0.00000 0.00011 -0.00612 0.00114 0.00000 13 4PZ 0.00078 0.00000 0.00000 0.00000 -0.01140 14 5XX 0.00000 0.00625 0.00026 0.02271 0.00000 15 5YY 0.00000 -0.00249 -0.00012 -0.06080 0.00000 16 5ZZ 0.00000 -0.00467 -0.00018 0.03685 0.00000 17 5XY 0.00000 -0.00016 0.00230 -0.00106 0.00000 18 5XZ 0.00272 0.00000 0.00000 0.00000 0.01983 19 5YZ -0.00052 0.00000 0.00000 0.00000 -0.00798 20 2 F 1S 0.00000 -0.00026 0.00000 -0.13918 0.00000 21 2S 0.00000 0.00288 0.00008 0.31521 0.00000 22 2PX 0.00000 -0.00062 -0.00002 -0.14283 0.00000 23 2PY 0.00000 0.00000 0.00004 -0.00097 0.00000 24 2PZ -0.00014 0.00000 0.00000 0.00000 0.04110 25 3S 0.00000 -0.01315 -0.00030 0.20882 0.00000 26 3PX 0.00000 0.00859 0.00022 -0.04021 0.00000 27 3PY 0.00000 0.00003 -0.00084 -0.00056 0.00000 28 3PZ -0.00104 0.00000 0.00000 0.00000 0.01229 29 4XX 0.00000 -0.00038 -0.00001 0.03450 0.00000 30 4YY 0.00000 0.00159 0.00007 0.00489 0.00000 31 4ZZ 0.00000 0.00174 0.00004 0.00781 0.00000 32 4XY 0.00000 -0.00004 0.00111 0.00012 0.00000 33 4XZ 0.00128 0.00000 0.00000 0.00000 0.00087 34 4YZ -0.00005 0.00000 0.00000 0.00000 -0.00015 35 3 F 1S -0.00001 -0.00007 0.00001 -0.07896 -0.14486 36 2S 0.00420 -0.00042 -0.00009 0.17784 0.33827 37 2PX -0.00010 -0.00010 0.00000 0.01569 0.00774 38 2PY 0.00008 0.00001 0.00001 0.00399 0.00622 39 2PZ -0.00118 -0.00016 0.00005 -0.08297 -0.12177 40 3S -0.01693 0.00140 0.00037 0.11109 0.22597 41 3PX -0.00007 -0.00039 0.00001 0.00463 0.00720 42 3PY -0.00040 0.00010 -0.00037 0.00052 0.00267 43 3PZ 0.00705 -0.00169 -0.00026 -0.01882 -0.03248 44 4XX 0.00254 -0.00031 -0.00006 0.00514 0.01348 45 4YY 0.00226 -0.00065 -0.00009 0.00380 0.01038 46 4ZZ 0.00212 0.00078 -0.00001 0.01417 0.03927 47 4XY -0.00002 -0.00002 -0.00007 -0.00003 -0.00006 48 4XZ 0.00036 0.00078 -0.00001 -0.00026 -0.00236 49 4YZ -0.00003 -0.00011 0.00061 -0.00014 -0.00275 50 4 F 1S 0.00001 -0.00007 0.00001 -0.07896 0.14486 51 2S -0.00420 -0.00042 -0.00009 0.17784 -0.33827 52 2PX 0.00010 -0.00010 0.00000 0.01569 -0.00774 53 2PY -0.00008 0.00001 0.00001 0.00399 -0.00622 54 2PZ -0.00118 0.00016 -0.00005 0.08297 -0.12177 55 3S 0.01693 0.00140 0.00037 0.11109 -0.22597 56 3PX 0.00007 -0.00039 0.00001 0.00463 -0.00720 57 3PY 0.00040 0.00010 -0.00037 0.00052 -0.00267 58 3PZ 0.00705 0.00169 0.00026 0.01882 -0.03248 59 4XX -0.00254 -0.00031 -0.00006 0.00514 -0.01348 60 4YY -0.00226 -0.00065 -0.00009 0.00380 -0.01038 61 4ZZ -0.00212 0.00078 -0.00001 0.01417 -0.03927 62 4XY 0.00002 -0.00002 -0.00007 -0.00003 0.00006 63 4XZ 0.00036 -0.00078 0.00001 0.00026 -0.00236 64 4YZ -0.00003 0.00011 -0.00061 0.00014 -0.00275 11 12 13 14 15 O O O O O Eigenvalues -- -1.32083 -0.80125 -0.68607 -0.68459 -0.67359 1 1 Cl 1S -0.01576 0.05362 0.00000 0.00211 -0.01901 2 2S 0.06896 -0.23409 0.00000 -0.00950 0.08567 3 2PX -0.08332 -0.02601 0.00000 0.01512 -0.16525 4 2PY -0.00524 -0.00221 0.00000 -0.17999 -0.01642 5 2PZ 0.00000 0.00000 -0.14184 0.00000 0.00000 6 3S -0.13258 0.54059 0.00000 0.01972 -0.18449 7 3PX 0.16914 0.07087 0.00000 -0.03743 0.41018 8 3PY 0.01098 0.00515 0.00000 0.43712 0.04038 9 3PZ 0.00000 0.00000 0.35311 0.00000 0.00000 10 4S -0.01519 0.08844 0.00000 0.01368 -0.10729 11 4PX -0.00515 -0.02522 0.00000 -0.00371 0.03487 12 4PY -0.00113 0.00303 0.00000 0.09551 0.00706 13 4PZ 0.00000 0.00000 -0.03829 0.00000 0.00000 14 5XX 0.10188 0.00682 0.00000 -0.00574 0.08153 15 5YY 0.01477 -0.01834 0.00000 -0.00317 -0.00861 16 5ZZ -0.13062 -0.02168 0.00000 0.00907 -0.06051 17 5XY 0.00012 0.00018 0.00000 0.06345 0.00277 18 5XZ 0.00000 0.00000 0.07758 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00262 0.00000 0.00000 20 2 F 1S -0.15237 0.09164 0.00000 -0.00581 0.06970 21 2S 0.35321 -0.19779 0.00000 0.01178 -0.13743 22 2PX -0.09414 -0.27728 0.00000 0.02997 -0.39275 23 2PY 0.00113 0.00420 0.00000 0.37268 0.02665 24 2PZ 0.00000 0.00000 0.28143 0.00000 0.00000 25 3S 0.28063 -0.30587 0.00000 0.02298 -0.28435 26 3PX -0.02817 -0.13391 0.00000 0.01392 -0.18588 27 3PY 0.00023 0.00256 0.00000 0.23814 0.01672 28 3PZ 0.00000 0.00000 0.18051 0.00000 0.00000 29 4XX 0.02458 0.02165 0.00000 -0.00107 0.01721 30 4YY 0.00935 -0.00314 0.00000 -0.00028 -0.00125 31 4ZZ 0.01048 -0.00785 0.00000 0.00006 0.00449 32 4XY 0.00019 -0.00042 0.00000 -0.03594 -0.00242 33 4XZ 0.00000 0.00000 -0.02483 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00009 0.00000 0.00000 35 3 F 1S 0.11552 0.08600 0.07379 0.00030 -0.03789 36 2S -0.26496 -0.18383 -0.16290 -0.00134 0.06974 37 2PX 0.01682 -0.00701 0.10921 -0.02081 0.17225 38 2PY -0.00400 0.00927 0.01812 0.22052 0.01209 39 2PZ 0.07914 -0.18972 -0.30227 0.00829 0.16319 40 3S -0.20260 -0.28374 -0.24850 0.00026 0.16515 41 3PX 0.00149 -0.00774 0.07171 -0.01290 0.10349 42 3PY -0.00037 0.00407 0.01065 0.13338 0.00877 43 3PZ 0.01576 -0.09452 -0.14689 0.00587 0.07417 44 4XX -0.00881 -0.00429 -0.00280 -0.00057 -0.00277 45 4YY -0.00812 -0.00128 -0.00654 0.00186 -0.00418 46 4ZZ -0.00870 0.01781 0.01400 -0.00341 -0.00800 47 4XY 0.00003 0.00003 0.00067 0.00456 0.00124 48 4XZ 0.00298 0.00105 -0.00906 0.00218 -0.01580 49 4YZ -0.00057 -0.00115 -0.00226 -0.02257 -0.00191 50 4 F 1S 0.11552 0.08600 -0.07379 0.00030 -0.03789 51 2S -0.26496 -0.18383 0.16290 -0.00134 0.06974 52 2PX 0.01682 -0.00701 -0.10921 -0.02081 0.17225 53 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0.00000 0.00000 0.00002 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 58 3PZ -0.00062 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00057 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00053 61 4ZZ -0.00003 0.00000 0.00000 0.00000 -0.00061 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 0.57620 52 2PX 0.00000 0.86892 53 2PY 0.00000 0.00000 0.90627 54 2PZ 0.00000 0.00000 0.00000 0.74383 55 3S 0.41963 0.00000 0.00000 0.00000 0.68806 56 3PX 0.00000 0.30390 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.32906 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.20312 0.00000 59 4XX 0.00739 0.00000 0.00000 0.00000 0.00669 60 4YY 0.00585 0.00000 0.00000 0.00000 0.00442 61 4ZZ 0.00914 0.00000 0.00000 0.00000 -0.00370 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 0.42761 57 3PY 0.00000 0.48517 58 3PZ 0.00000 0.00000 0.23535 59 4XX 0.00000 0.00000 0.00000 0.00115 60 4YY 0.00000 0.00000 0.00000 0.00030 0.00090 61 4ZZ 0.00000 0.00000 0.00000 0.00037 0.00042 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 0.00683 62 4XY 0.00000 0.00016 63 4XZ 0.00000 0.00000 0.00433 64 4YZ 0.00000 0.00000 0.00000 0.00399 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98920 3 2PX 1.98773 4 2PY 1.99467 5 2PZ 1.98632 6 3S 1.39122 7 3PX 0.88625 8 3PY 1.54879 9 3PZ 0.76550 10 4S 0.72471 11 4PX 0.11755 12 4PY 0.44393 13 4PZ 0.02465 14 5XX 0.12705 15 5YY 0.04308 16 5ZZ 0.25987 17 5XY 0.05597 18 5XZ 0.13057 19 5YZ 0.10663 20 2 F 1S 1.99303 21 2S 0.96526 22 2PX 0.99421 23 2PY 1.22274 24 2PZ 1.23513 25 3S 0.83527 26 3PX 0.39396 27 3PY 0.70847 28 3PZ 0.69227 29 4XX 0.04719 30 4YY 0.01345 31 4ZZ 0.01932 32 4XY 0.01506 33 4XZ 0.00550 34 4YZ 0.00136 35 3 F 1S 1.99286 36 2S 0.97057 37 2PX 1.17965 38 2PY 1.22051 39 2PZ 1.05635 40 3S 0.78408 41 3PX 0.70500 42 3PY 0.71361 43 3PZ 0.40398 44 4XX 0.02227 45 4YY 0.01758 46 4ZZ 0.04855 47 4XY 0.00073 48 4XZ 0.00833 49 4YZ 0.01361 50 4 F 1S 1.99286 51 2S 0.97057 52 2PX 1.17965 53 2PY 1.22051 54 2PZ 1.05635 55 3S 0.78408 56 3PX 0.70500 57 3PY 0.71361 58 3PZ 0.40398 59 4XX 0.02227 60 4YY 0.01758 61 4ZZ 0.04855 62 4XY 0.00073 63 4XZ 0.00833 64 4YZ 0.01361 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.995991 0.012551 -0.213096 -0.213096 2 F 0.012551 9.309957 -0.090135 -0.090135 3 F -0.213096 -0.090135 9.423693 0.017243 4 F -0.213096 -0.090135 0.017243 9.423693 Mulliken charges: 1 1 Cl 0.417650 2 F -0.142238 3 F -0.137706 4 F -0.137706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.417650 2 F -0.142238 3 F -0.137706 4 F -0.137706 Electronic spatial extent (au): = 207.0422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6483 Y= 0.0875 Z= 0.0000 Tot= 0.6541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3199 YY= -25.6038 ZZ= -26.5701 XY= -0.0907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5114 YY= 0.2275 ZZ= -0.7389 XY= -0.0907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9150 YYY= -0.2276 ZZZ= 0.0000 XYY= 1.9144 XXY= 0.0366 XXZ= 0.0000 XZZ= 1.3334 YZZ= 0.0206 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.4892 YYYY= -20.5853 ZZZZ= -110.3838 XXXY= -0.5053 XXXZ= 0.0000 YYYX= -0.3888 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8010 XXZZ= -26.8339 YYZZ= -20.9155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1484 N-N= 2.519088132164D+02 E-N=-2.311049280709D+03 KE= 7.599712508780D+02 Symmetry A' KE= 6.105287092771D+02 Symmetry A" KE= 1.494425416008D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.752660 136.907440 2 O -24.766022 37.070273 3 O -24.703439 37.064360 4 O -24.703430 37.069524 5 O -9.652321 21.552083 6 O -7.423969 20.482727 7 O -7.413191 20.513711 8 O -7.393170 20.568943 9 O -1.567072 3.558754 10 O -1.390199 3.808480 11 O -1.320828 4.107206 12 O -0.801248 4.035112 13 O -0.686072 3.453594 14 O -0.684587 2.634602 15 O -0.673593 3.404042 16 O -0.605947 3.050148 17 O -0.519359 3.070216 18 O -0.500584 3.307208 19 O -0.495008 3.347974 20 O -0.419104 3.791745 21 O -0.286474 3.460437 22 O -0.184185 3.727045 23 V 0.096736 2.556981 24 V 0.285808 1.674953 25 V 0.338438 2.981200 26 V 0.356465 2.088494 27 V 0.439535 3.633748 28 V 0.600246 5.919393 29 V 0.737349 3.164877 30 V 0.758192 3.418008 31 V 0.783608 3.785125 32 V 0.892027 2.968384 33 V 0.967696 2.920328 34 V 1.085001 4.307589 35 V 1.150189 4.049567 36 V 1.165611 3.941164 37 V 1.192416 4.232909 38 V 1.198894 4.260525 39 V 1.315297 4.464897 40 V 1.332649 4.437095 41 V 1.376076 4.063961 42 V 1.403094 3.202799 43 V 1.470713 3.395519 44 V 1.593648 2.735290 45 V 1.656731 2.939031 46 V 1.687760 4.796157 47 V 1.829277 3.357313 48 V 1.852521 3.510488 49 V 1.902440 3.220640 50 V 1.912426 3.074302 51 V 1.949420 3.549261 52 V 1.949998 3.747014 53 V 2.128242 3.781024 54 V 2.369348 4.078172 55 V 2.420778 3.965734 56 V 2.428071 4.835944 57 V 2.606774 4.690702 58 V 3.034512 6.501707 59 V 3.297197 7.555293 60 V 3.317902 6.916459 61 V 4.130609 11.914795 62 V 4.381249 11.751016 63 V 4.575205 14.099526 64 V 5.358590 14.752359 Total kinetic energy from orbitals= 7.599712508780D+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 -99.54605 2 Cl 1 S Cor( 2S) 1.99975 -11.61393 3 Cl 1 S Val( 3S) 1.66508 -0.76359 4 Cl 1 S Ryd( 4S) 0.08904 0.39218 5 Cl 1 S Ryd( 5S) 0.00014 4.38044 6 Cl 1 px Cor( 2p) 1.99992 -7.39788 7 Cl 1 px Val( 3p) 0.94744 -0.24467 8 Cl 1 px Ryd( 4p) 0.01510 0.54852 9 Cl 1 py Cor( 2p) 1.99996 -7.38285 10 Cl 1 py Val( 3p) 1.98370 -0.37246 11 Cl 1 py Ryd( 4p) 0.02133 0.38681 12 Cl 1 pz Cor( 2p) 1.99992 -7.40151 13 Cl 1 pz Val( 3p) 0.65330 -0.06787 14 Cl 1 pz Ryd( 4p) 0.01944 1.17330 15 Cl 1 dxy Ryd( 3d) 0.01860 0.85741 16 Cl 1 dxz Ryd( 3d) 0.03852 0.99719 17 Cl 1 dyz Ryd( 3d) 0.03196 0.96378 18 Cl 1 dx2y2 Ryd( 3d) 0.01883 1.08904 19 Cl 1 dz2 Ryd( 3d) 0.07900 1.53710 20 F 2 S Cor( 1S) 1.99992 -24.51774 21 F 2 S Val( 2S) 1.84777 -1.37798 22 F 2 S Ryd( 4S) 0.00069 3.40536 23 F 2 S Ryd( 3S) 0.00037 1.59288 24 F 2 px Val( 2p) 1.62395 -0.57520 25 F 2 px Ryd( 3p) 0.00090 3.02393 26 F 2 py Val( 2p) 1.96972 -0.52321 27 F 2 py Ryd( 3p) 0.00151 1.27140 28 F 2 pz Val( 2p) 1.95774 -0.51820 29 F 2 pz Ryd( 3p) 0.00032 1.52487 30 F 2 dxy Ryd( 3d) 0.00739 1.93893 31 F 2 dxz Ryd( 3d) 0.00682 1.97331 32 F 2 dyz Ryd( 3d) 0.00026 1.72917 33 F 2 dx2y2 Ryd( 3d) 0.01242 1.98300 34 F 2 dz2 Ryd( 3d) 0.00422 1.87345 35 F 3 S Cor( 1S) 1.99993 -24.46051 36 F 3 S Val( 2S) 1.85588 -1.30846 37 F 3 S Ryd( 3S) 0.00154 2.58993 38 F 3 S Ryd( 4S) 0.00081 2.90088 39 F 3 px Val( 2p) 1.92743 -0.47033 40 F 3 px Ryd( 3p) 0.00053 1.43306 41 F 3 py Val( 2p) 1.97260 -0.47147 42 F 3 py Ryd( 3p) 0.00131 1.32156 43 F 3 pz Val( 2p) 1.70375 -0.52332 44 F 3 pz Ryd( 3p) 0.00078 2.82696 45 F 3 dxy Ryd( 3d) 0.00022 1.76810 46 F 3 dxz Ryd( 3d) 0.00643 2.00312 47 F 3 dyz Ryd( 3d) 0.00636 1.99757 48 F 3 dx2y2 Ryd( 3d) 0.00015 1.80221 49 F 3 dz2 Ryd( 3d) 0.01476 2.11438 50 F 4 S Cor( 1S) 1.99993 -24.46051 51 F 4 S Val( 2S) 1.85588 -1.30846 52 F 4 S Ryd( 3S) 0.00154 2.58993 53 F 4 S Ryd( 4S) 0.00081 2.90088 54 F 4 px Val( 2p) 1.92743 -0.47033 55 F 4 px Ryd( 3p) 0.00053 1.43306 56 F 4 py Val( 2p) 1.97260 -0.47147 57 F 4 py Ryd( 3p) 0.00131 1.32156 58 F 4 pz Val( 2p) 1.70375 -0.52332 59 F 4 pz Ryd( 3p) 0.00078 2.82696 60 F 4 dxy Ryd( 3d) 0.00022 1.76810 61 F 4 dxz Ryd( 3d) 0.00643 2.00312 62 F 4 dyz Ryd( 3d) 0.00636 1.99757 63 F 4 dx2y2 Ryd( 3d) 0.00015 1.80221 64 F 4 dz2 Ryd( 3d) 0.01476 2.11438 WARNING: Population inversion found on atom F 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.41895 9.99956 5.24953 0.33196 15.58105 F 2 -0.43398 1.99992 7.39917 0.03488 9.43398 F 3 -0.49249 1.99993 7.45966 0.03290 9.49249 F 4 -0.49249 1.99993 7.45966 0.03290 9.49249 ======================================================================= * Total * 0.00000 15.99934 27.56801 0.43264 44.00000 Natural Population -------------------------------------------------------- Core 15.99934 ( 99.9959% of 16) Valence 27.56801 ( 98.4572% of 28) Natural Minimal Basis 43.56736 ( 99.0167% of 44) Natural Rydberg Basis 0.43264 ( 0.9833% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.67)3p( 3.58)4S( 0.09)3d( 0.19)4p( 0.06) F 2 [core]2S( 1.85)2p( 5.55)3d( 0.03) F 3 [core]2S( 1.86)2p( 5.60)3d( 0.03) F 4 [core]2S( 1.86)2p( 5.60)3d( 0.03) 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 43.55317 0.44683 8 3 0 11 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99934 ( 99.996% of 16) Valence Lewis 27.55382 ( 98.407% of 28) ================== ============================ Total Lewis 43.55317 ( 98.984% of 44) ----------------------------------------------------- Valence non-Lewis 0.29374 ( 0.668% of 44) Rydberg non-Lewis 0.15309 ( 0.348% of 44) ================== ============================ Total non-Lewis 0.44683 ( 1.016% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94991) BD ( 1)Cl 1 - F 2 ( 24.87%) 0.4987*Cl 1 s( 17.53%)p 3.96( 69.46%)d 0.74( 13.01%) 0.0000 0.0000 -0.4175 -0.0315 -0.0013 0.0000 -0.8081 0.2024 0.0000 0.0217 0.0132 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 -0.1796 0.3128 ( 75.13%) 0.8668* F 2 s( 29.01%)p 2.41( 70.00%)d 0.03( 0.99%) 0.0000 -0.5385 -0.0022 0.0095 0.8365 -0.0164 0.0034 -0.0002 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0867 0.0485 2. (1.93399) BD ( 1)Cl 1 - F 3 ( 19.15%) 0.4376*Cl 1 s( 20.71%)p 2.61( 54.15%)d 1.21( 25.14%) 0.0000 0.0001 -0.1645 0.4242 0.0058 0.0000 -0.1646 -0.1214 0.0000 0.0151 -0.0229 0.0000 -0.6979 0.1087 0.0013 -0.0322 0.0074 0.0437 -0.4984 ( 80.85%) 0.8991* F 3 s( 32.48%)p 2.05( 66.67%)d 0.03( 0.85%) 0.0000 -0.5698 -0.0099 0.0078 -0.0661 0.0001 -0.0536 0.0005 0.8119 -0.0171 -0.0005 0.0121 0.0094 -0.0024 -0.0911 3. (1.93399) BD ( 1)Cl 1 - F 4 ( 19.15%) 0.4376*Cl 1 s( 20.71%)p 2.61( 54.15%)d 1.21( 25.14%) 0.0000 -0.0001 0.1645 -0.4242 -0.0058 0.0000 0.1646 0.1214 0.0000 -0.0151 0.0229 0.0000 -0.6979 0.1087 -0.0013 -0.0322 0.0074 -0.0437 0.4984 ( 80.85%) 0.8991* F 4 s( 32.48%)p 2.05( 66.67%)d 0.03( 0.85%) 0.0000 0.5698 0.0099 -0.0078 0.0661 -0.0001 0.0536 -0.0005 0.8119 -0.0171 0.0005 0.0121 0.0094 0.0024 0.0911 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. (1.99975) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 6. (1.99992) 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. (1.99996) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99992) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99993) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99577) LP ( 1)Cl 1 s( 73.84%)p 0.34( 25.21%)d 0.01( 0.95%) 0.0000 0.0001 0.8585 0.0377 0.0002 0.0000 -0.4710 -0.0166 0.0000 0.1731 0.0065 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0370 -0.0900 13. (1.99390) LP ( 2)Cl 1 s( 1.85%)p53.16( 98.08%)d 0.04( 0.07%) 0.0000 0.0000 0.1354 0.0108 0.0005 0.0000 -0.1092 -0.0105 -0.0001 -0.9821 -0.0652 0.0000 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0026 -0.0239 14. (1.99553) LP ( 1) F 2 s( 70.90%)p 0.41( 29.03%)d 0.00( 0.07%) -0.0001 0.8420 -0.0012 0.0036 0.5388 -0.0039 0.0033 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0226 0.0144 15. (1.97621) LP ( 2) F 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0009 0.0000 -0.0002 0.0047 -0.0001 -0.9983 -0.0098 0.0000 0.0000 0.0565 0.0000 0.0000 -0.0005 -0.0002 16. (1.96411) LP ( 3) F 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0012 0.0000 -0.0569 0.0003 0.0000 0.0000 17. (1.99145) LP ( 1) F 3 s( 66.15%)p 0.51( 33.77%)d 0.00( 0.08%) -0.0001 0.8133 -0.0054 0.0027 0.0702 0.0014 -0.1129 -0.0008 0.5657 -0.0064 -0.0005 -0.0026 0.0068 0.0014 -0.0271 18. (1.97971) LP ( 2) F 3 s( 0.26%)p99.99( 99.48%)d 1.05( 0.27%) 0.0000 0.0505 -0.0019 0.0008 0.1168 0.0008 0.9844 0.0096 0.1096 -0.0005 0.0060 -0.0056 -0.0504 -0.0025 -0.0086 19. (1.93404) LP ( 3) F 3 s( 1.05%)p94.39( 98.65%)d 0.29( 0.30%) 0.0000 0.1022 0.0008 0.0025 -0.9869 -0.0040 0.1121 0.0012 -0.0016 0.0006 -0.0023 0.0542 -0.0066 0.0001 0.0026 20. (1.99145) LP ( 1) F 4 s( 66.15%)p 0.51( 33.77%)d 0.00( 0.08%) -0.0001 0.8133 -0.0054 0.0027 0.0702 0.0014 -0.1129 -0.0008 -0.5657 0.0064 -0.0005 0.0026 -0.0068 0.0014 -0.0271 21. (1.97971) LP ( 2) F 4 s( 0.26%)p99.99( 99.48%)d 1.05( 0.27%) 0.0000 0.0505 -0.0019 0.0008 0.1168 0.0008 0.9844 0.0096 -0.1096 0.0005 0.0060 0.0056 0.0504 -0.0025 -0.0086 22. (1.93404) LP ( 3) F 4 s( 1.05%)p94.39( 98.65%)d 0.29( 0.30%) 0.0000 0.1022 0.0008 0.0025 -0.9869 -0.0040 0.1121 0.0012 0.0016 -0.0006 -0.0023 -0.0542 0.0066 0.0001 0.0026 23. (0.03743) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.43%)d69.03( 98.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0623 -0.1020 0.0000 0.9911 -0.0585 0.0000 0.0000 24. (0.03204) RY*( 2)Cl 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0578 0.0000 0.0658 0.9960 0.0000 0.0000 25. (0.02809) RY*( 3)Cl 1 s( 22.80%)p 1.24( 28.31%)d 2.14( 48.89%) 0.0000 0.0000 0.0893 0.4689 -0.0114 0.0000 0.1855 0.3048 0.0000 -0.0294 0.3937 0.0000 0.0000 0.0000 -0.4997 0.0000 0.0000 -0.4572 0.1736 26. (0.02419) RY*( 4)Cl 1 s( 15.93%)p 1.82( 28.92%)d 3.46( 55.16%) 0.0000 0.0000 0.0759 0.3916 -0.0120 0.0000 0.1537 0.2438 0.0000 0.0138 -0.4538 0.0000 0.0000 0.0000 0.6224 0.0000 0.0000 -0.3582 0.1895 27. (0.00564) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1473 0.9811 0.0000 0.1063 -0.0664 0.0000 0.0000 28. (0.00539) RY*( 6)Cl 1 s( 1.04%)p58.34( 60.79%)d36.63( 38.17%) 0.0000 0.0000 0.0073 0.1000 -0.0190 0.0000 -0.0019 -0.0700 0.0000 0.0581 -0.7744 0.0000 0.0000 0.0000 -0.5940 0.0000 0.0000 0.0904 0.1439 29. (0.00139) RY*( 7)Cl 1 s( 21.77%)p 0.66( 14.31%)d 2.94( 63.92%) 0.0000 0.0000 0.0463 0.3587 -0.2947 0.0000 -0.0108 0.3610 0.0000 -0.0091 0.1121 0.0000 0.0000 0.0000 0.0592 0.0000 0.0000 0.7527 0.2630 30. (0.00077) RY*( 8)Cl 1 s( 11.35%)p 5.83( 66.21%)d 1.98( 22.44%) 0.0000 0.0000 0.0027 0.3182 -0.1109 0.0000 -0.0305 -0.8006 0.0000 -0.0060 0.1421 0.0000 0.0000 0.0000 0.0786 0.0000 0.0000 -0.0023 0.4671 31. (0.00000) RY*( 9)Cl 1 s( 92.48%)p 0.00( 0.19%)d 0.08( 7.33%) 32. (0.00241) RY*( 1) F 2 s( 0.42%)p99.99( 54.85%)d99.99( 44.73%) 0.0000 0.0003 0.0286 0.0580 -0.0015 -0.0276 0.0306 0.7394 0.0000 0.0000 0.6687 0.0000 0.0000 -0.0074 0.0097 33. (0.00125) RY*( 2) F 2 s( 50.62%)p 0.73( 36.90%)d 0.25( 12.48%) 0.0000 0.0021 0.6863 0.1875 -0.0065 -0.6068 -0.0023 -0.0264 0.0000 0.0000 -0.0432 0.0000 0.0000 0.2025 0.2862 34. (0.00054) RY*( 3) F 2 s( 42.22%)p 0.50( 20.91%)d 0.87( 36.87%) 0.0000 0.0161 -0.2982 0.5771 -0.0500 -0.4535 -0.0010 -0.0308 0.0000 0.0000 -0.0248 0.0000 0.0000 -0.5585 -0.2370 35. (0.00047) RY*( 4) F 2 s( 0.00%)p 1.00( 11.56%)d 7.65( 88.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0534 -0.3358 0.0000 0.9299 0.1403 0.0000 0.0000 36. (0.00030) RY*( 5) F 2 s( 0.00%)p 1.00( 72.60%)d 0.38( 27.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.8518 0.0000 0.3633 -0.3768 0.0000 0.0000 37. (0.00025) RY*( 6) F 2 s( 0.00%)p 1.00( 16.16%)d 5.19( 83.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.4020 0.0000 0.0070 0.9156 0.0000 0.0000 38. (0.00019) RY*( 7) F 2 s( 25.37%)p 0.05( 1.22%)d 2.89( 73.41%) 0.0000 -0.0094 0.3857 -0.3237 0.0353 -0.0999 -0.0008 0.0320 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.1029 -0.8504 39. (0.00009) RY*( 8) F 2 s( 22.36%)p 0.12( 2.65%)d 3.35( 74.99%) 40. (0.00000) RY*( 9) F 2 s( 58.87%)p 0.67( 39.69%)d 0.02( 1.44%) 41. (0.00000) RY*(10) F 2 s( 0.23%)p99.99( 45.07%)d99.99( 54.69%) 42. (0.00233) RY*( 1) F 3 s( 25.93%)p 1.33( 34.40%)d 1.53( 39.67%) 0.0000 0.0073 0.4436 0.2498 -0.0112 -0.1769 -0.0192 -0.5107 -0.0225 -0.2256 -0.0777 -0.2451 -0.4872 0.0667 -0.2980 43. (0.00195) RY*( 2) F 3 s( 30.61%)p 1.03( 31.54%)d 1.24( 37.85%) 0.0000 0.0081 0.4734 0.2863 -0.0126 -0.1654 0.0200 0.5003 -0.0221 -0.1916 0.1098 -0.2555 0.4747 0.1540 -0.2283 44. (0.00115) RY*( 3) F 3 s( 69.11%)p 0.11( 7.64%)d 0.34( 23.26%) 0.0000 0.0167 -0.5790 0.5963 0.0021 0.2417 0.0035 -0.0420 -0.0574 -0.1136 0.0074 0.0296 0.0699 0.0412 -0.4744 45. (0.00042) RY*( 4) F 3 s( 9.65%)p 8.84( 85.26%)d 0.53( 5.09%) 0.0000 0.0003 0.2878 -0.1168 0.0082 0.8074 0.0009 -0.0014 -0.0024 -0.4479 -0.0205 0.2103 0.0003 0.0685 0.0397 46. (0.00024) RY*( 5) F 3 s( 1.10%)p20.43( 22.47%)d69.52( 76.43%) 0.0000 0.0130 0.0958 -0.0405 0.0399 -0.3466 0.0027 0.0099 -0.0333 -0.3189 0.0059 0.6946 0.0701 -0.4627 -0.2507 47. (0.00011) RY*( 6) F 3 s( 0.14%)p26.72( 3.68%)d99.99( 96.18%) 0.0000 0.0011 0.0347 -0.0130 0.0019 -0.0128 0.0261 -0.1851 -0.0022 0.0412 -0.9087 -0.0119 0.3678 0.0215 -0.0171 48. (0.00005) RY*( 7) F 3 s( 0.63%)p73.43( 45.94%)d85.42( 53.44%) 49. (0.00005) RY*( 8) F 3 s( 35.05%)p 0.14( 4.83%)d 1.71( 60.11%) 50. (0.00002) RY*( 9) F 3 s( 15.30%)p 1.05( 16.08%)d 4.49( 68.62%) 51. (0.00000) RY*(10) F 3 s( 12.57%)p 3.95( 49.59%)d 3.01( 37.84%) 52. (0.00233) RY*( 1) F 4 s( 25.93%)p 1.33( 34.40%)d 1.53( 39.67%) 0.0000 0.0073 0.4436 0.2498 -0.0112 -0.1769 -0.0192 -0.5107 0.0225 0.2256 -0.0777 0.2451 0.4872 0.0667 -0.2980 53. (0.00195) RY*( 2) F 4 s( 30.61%)p 1.03( 31.54%)d 1.24( 37.85%) 0.0000 0.0081 0.4734 0.2863 -0.0126 -0.1654 0.0200 0.5003 0.0221 0.1916 0.1098 0.2555 -0.4747 0.1540 -0.2283 54. (0.00115) RY*( 3) F 4 s( 69.11%)p 0.11( 7.64%)d 0.34( 23.26%) 0.0000 0.0167 -0.5790 0.5963 0.0021 0.2417 0.0035 -0.0420 0.0574 0.1136 0.0074 -0.0296 -0.0699 0.0412 -0.4744 55. (0.00042) RY*( 4) F 4 s( 9.65%)p 8.84( 85.26%)d 0.53( 5.09%) 0.0000 0.0003 0.2878 -0.1168 0.0082 0.8074 0.0009 -0.0014 0.0024 0.4479 -0.0205 -0.2103 -0.0003 0.0685 0.0397 56. (0.00024) RY*( 5) F 4 s( 1.10%)p20.43( 22.47%)d69.52( 76.43%) 0.0000 0.0130 0.0958 -0.0405 0.0399 -0.3466 0.0027 0.0099 0.0333 0.3189 0.0059 -0.6946 -0.0701 -0.4627 -0.2507 57. (0.00011) RY*( 6) F 4 s( 0.14%)p26.72( 3.68%)d99.99( 96.18%) 0.0000 0.0011 0.0347 -0.0130 0.0019 -0.0128 0.0261 -0.1851 0.0022 -0.0412 -0.9087 0.0119 -0.3678 0.0215 -0.0171 58. (0.00005) RY*( 7) F 4 s( 0.63%)p73.43( 45.94%)d85.42( 53.44%) 59. (0.00005) RY*( 8) F 4 s( 35.05%)p 0.14( 4.83%)d 1.71( 60.11%) 60. (0.00002) RY*( 9) F 4 s( 15.30%)p 1.05( 16.08%)d 4.49( 68.62%) 61. (0.00000) RY*(10) F 4 s( 12.57%)p 3.95( 49.59%)d 3.01( 37.84%) 62. (0.11140) BD*( 1)Cl 1 - F 2 ( 75.13%) 0.8668*Cl 1 s( 17.53%)p 3.96( 69.46%)d 0.74( 13.01%) 0.0000 0.0000 -0.4175 -0.0315 -0.0013 0.0000 -0.8081 0.2024 0.0000 0.0217 0.0132 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 -0.1796 0.3128 ( 24.87%) -0.4987* F 2 s( 29.01%)p 2.41( 70.00%)d 0.03( 0.99%) 0.0000 -0.5385 -0.0022 0.0095 0.8365 -0.0164 0.0034 -0.0002 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0867 0.0485 63. (0.09117) BD*( 1)Cl 1 - F 3 ( 80.85%) 0.8991*Cl 1 s( 20.71%)p 2.61( 54.15%)d 1.21( 25.14%) 0.0000 0.0001 -0.1645 0.4242 0.0058 0.0000 -0.1646 -0.1214 0.0000 0.0151 -0.0229 0.0000 -0.6979 0.1087 0.0013 -0.0322 0.0074 0.0437 -0.4984 ( 19.15%) -0.4376* F 3 s( 32.48%)p 2.05( 66.67%)d 0.03( 0.85%) 0.0000 -0.5698 -0.0099 0.0078 -0.0661 0.0001 -0.0536 0.0005 0.8119 -0.0171 -0.0005 0.0121 0.0094 -0.0024 -0.0911 64. (0.09117) BD*( 1)Cl 1 - F 4 ( 80.85%) 0.8991*Cl 1 s( 20.71%)p 2.61( 54.15%)d 1.21( 25.14%) 0.0000 -0.0001 0.1645 -0.4242 -0.0058 0.0000 0.1646 0.1214 0.0000 -0.0151 0.0229 0.0000 -0.6979 0.1087 -0.0013 -0.0322 0.0074 -0.0437 0.4984 ( 19.15%) -0.4376* F 4 s( 32.48%)p 2.05( 66.67%)d 0.03( 0.85%) 0.0000 0.5698 0.0099 -0.0078 0.0661 -0.0001 0.0536 -0.0005 0.8119 -0.0171 0.0005 0.0121 0.0094 0.0024 0.0911 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 0.0 90.0 356.7 3.3 -- -- -- 2. BD ( 1)Cl 1 - F 3 2.5 270.0 154.1 181.6 153.9 173.9 38.8 4.9 3. BD ( 1)Cl 1 - F 4 177.5 270.0 25.9 181.6 153.9 6.1 38.8 4.9 12. LP ( 1)Cl 1 -- -- 90.0 159.8 -- -- -- -- 13. LP ( 2)Cl 1 -- -- 90.0 263.5 -- -- -- -- 14. LP ( 1) F 2 -- -- 90.0 0.4 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 270.3 -- -- -- -- 16. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 1) F 3 -- -- 13.5 302.2 -- -- -- -- 18. LP ( 2) F 3 -- -- 83.8 83.2 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.1 173.5 -- -- -- -- 20. LP ( 1) F 4 -- -- 166.5 302.2 -- -- -- -- 21. LP ( 2) F 4 -- -- 96.2 83.2 -- -- -- -- 22. LP ( 3) F 4 -- -- 89.9 173.5 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 0.0 90.0 356.7 3.3 -- -- -- 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 / 25. RY*( 3)Cl 1 2.07 1.91 0.057 1. BD ( 1)Cl 1 - F 2 / 26. RY*( 4)Cl 1 1.67 1.95 0.051 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.36 2.07 0.063 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 31.93 2.02 0.229 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 31.93 2.02 0.229 2. BD ( 1)Cl 1 - F 3 / 25. RY*( 3)Cl 1 1.40 1.76 0.045 2. BD ( 1)Cl 1 - F 3 / 26. RY*( 4)Cl 1 1.18 1.79 0.041 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.04 1.92 0.057 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 28.04 1.64 0.194 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 70.81 1.87 0.327 3. BD ( 1)Cl 1 - F 4 / 25. RY*( 3)Cl 1 1.40 1.76 0.045 3. BD ( 1)Cl 1 - F 4 / 26. RY*( 4)Cl 1 1.18 1.79 0.041 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.04 1.92 0.057 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 28.04 1.64 0.194 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 70.81 1.87 0.327 5. CR ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.89 12.11 0.095 9. CR ( 1) F 2 / 25. RY*( 3)Cl 1 1.27 25.13 0.161 9. CR ( 1) F 2 / 26. RY*( 4)Cl 1 0.88 25.17 0.134 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.23 25.24 0.161 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.23 25.24 0.161 10. CR ( 1) F 3 / 27. RY*( 5)Cl 1 0.82 25.60 0.130 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 0.80 24.95 0.130 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 7.22 25.18 0.389 11. CR ( 1) F 4 / 27. RY*( 5)Cl 1 0.82 25.60 0.130 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 0.80 24.95 0.130 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 7.22 25.18 0.389 12. LP ( 1)Cl 1 / 42. RY*( 1) F 3 0.62 2.47 0.035 12. LP ( 1)Cl 1 / 43. RY*( 2) F 3 1.15 2.59 0.049 12. LP ( 1)Cl 1 / 44. RY*( 3) F 3 0.72 3.77 0.046 12. LP ( 1)Cl 1 / 52. RY*( 1) F 4 0.62 2.47 0.035 12. LP ( 1)Cl 1 / 53. RY*( 2) F 4 1.15 2.59 0.049 12. LP ( 1)Cl 1 / 54. RY*( 3) F 4 0.72 3.77 0.046 12. LP ( 1)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.89 1.20 0.044 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 0.90 1.43 0.033 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 0.90 1.43 0.033 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 2.23 1.73 0.056 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 1.39 2.14 0.049 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 1.39 2.14 0.049 14. LP ( 1) F 2 / 25. RY*( 3)Cl 1 2.43 1.72 0.058 14. LP ( 1) F 2 / 26. RY*( 4)Cl 1 1.75 1.76 0.050 14. LP ( 1) F 2 / 29. RY*( 7)Cl 1 0.78 2.54 0.040 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.84 1.83 0.053 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.84 1.83 0.053 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 7.77 1.14 0.084 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 10.32 1.18 0.098 15. LP ( 2) F 2 / 28. RY*( 6)Cl 1 2.03 1.17 0.044 15. LP ( 2) F 2 / 41. RY*( 10) F 2 0.80 2.39 0.039 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 10.57 1.51 0.113 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 9.31 1.24 0.097 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 9.31 1.24 0.097 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 2.32 2.16 0.063 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.78 1.51 0.048 17. LP ( 1) F 3 / 63. BD*( 1)Cl 1 - F 3 0.88 1.74 0.036 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 15.59 1.74 0.150 18. LP ( 2) F 3 / 24. RY*( 2)Cl 1 14.36 1.44 0.129 18. LP ( 2) F 3 / 28. RY*( 6)Cl 1 1.08 1.12 0.031 18. LP ( 2) F 3 / 48. RY*( 7) F 3 0.53 2.35 0.032 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 13.83 1.47 0.128 19. LP ( 3) F 3 / 25. RY*( 3)Cl 1 0.70 1.09 0.025 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 12.61 0.97 0.100 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 1.63 1.20 0.040 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 2.32 2.16 0.063 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.78 1.51 0.048 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 15.59 1.74 0.150 20. LP ( 1) F 4 / 64. BD*( 1)Cl 1 - F 4 0.88 1.74 0.036 21. LP ( 2) F 4 / 24. RY*( 2)Cl 1 14.36 1.44 0.129 21. LP ( 2) F 4 / 28. RY*( 6)Cl 1 1.08 1.12 0.031 21. LP ( 2) F 4 / 58. RY*( 7) F 4 0.53 2.35 0.032 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 13.83 1.47 0.128 22. LP ( 3) F 4 / 25. RY*( 3)Cl 1 0.70 1.09 0.025 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 12.61 0.97 0.100 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 1.63 1.20 0.040 62. BD*( 1)Cl 1 - F 2 / 25. RY*( 3)Cl 1 65.74 0.12 0.301 62. BD*( 1)Cl 1 - F 2 / 26. RY*( 4)Cl 1 36.34 0.16 0.258 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 1.04 0.94 0.118 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.16 0.28 0.068 62. BD*( 1)Cl 1 - F 2 / 34. RY*( 3) F 2 0.79 1.79 0.142 62. BD*( 1)Cl 1 - F 2 / 38. RY*( 7) F 2 0.82 1.41 0.129 62. BD*( 1)Cl 1 - F 2 / 39. RY*( 8) F 2 0.67 2.00 0.138 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 20.09 0.23 0.190 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 20.09 0.23 0.190 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.94991 -1.29772 63(g),64(g),30(g),25(g) 26(g) 2. BD ( 1)Cl 1 - F 3 1.93399 -1.14675 64(g),62(g),30(g),25(g) 26(g) 3. BD ( 1)Cl 1 - F 4 1.93399 -1.14675 63(g),62(g),30(g),25(g) 26(g) 4. CR ( 1)Cl 1 2.00000 -99.54605 5. CR ( 2)Cl 1 1.99975 -11.61378 62(g) 6. CR ( 3)Cl 1 1.99992 -7.39787 7. CR ( 4)Cl 1 1.99996 -7.38281 8. CR ( 5)Cl 1 1.99992 -7.40149 9. CR ( 1) F 2 1.99992 -24.51811 63(v),64(v),25(v),26(v) 10. CR ( 1) F 3 1.99993 -24.46104 64(v),62(v),27(v) 11. CR ( 1) F 4 1.99993 -24.46104 63(v),62(v),27(v) 12. LP ( 1)Cl 1 1.99577 -0.71185 62(g),43(v),53(v),63(g) 64(g),44(v),54(v),42(v) 52(v) 13. LP ( 2)Cl 1 1.99390 -0.38040 32(v),42(v),52(v) 14. LP ( 1) F 2 1.99553 -1.10756 25(v),63(v),64(v),26(v) 29(v) 15. LP ( 2) F 2 1.97621 -0.52727 26(v),25(v),28(v),41(g) 16. LP ( 3) F 2 1.96411 -0.52275 23(v),63(v),64(v) 17. LP ( 1) F 3 1.99145 -1.01961 64(v),27(v),62(v),63(g) 18. LP ( 2) F 3 1.97971 -0.47704 24(v),28(v),48(g) 19. LP ( 3) F 3 1.93404 -0.48067 23(v),62(v),64(v),25(v) 20. LP ( 1) F 4 1.99145 -1.01961 63(v),27(v),62(v),64(g) 21. LP ( 2) F 4 1.97971 -0.47704 24(v),28(v),58(g) 22. LP ( 3) F 4 1.93404 -0.48067 23(v),62(v),63(v),25(v) 23. RY*( 1)Cl 1 0.03743 0.98831 24. RY*( 2)Cl 1 0.03204 0.96250 25. RY*( 3)Cl 1 0.02809 0.61230 26. RY*( 4)Cl 1 0.02419 0.64790 27. RY*( 5)Cl 1 0.00564 1.13971 28. RY*( 6)Cl 1 0.00539 0.63848 29. RY*( 7)Cl 1 0.00139 1.43298 30. RY*( 8)Cl 1 0.00077 0.77386 31. RY*( 9)Cl 1 0.00000 3.97488 32. RY*( 1) F 2 0.00241 1.35378 33. RY*( 2) F 2 0.00125 2.54885 34. RY*( 3) F 2 0.00054 2.28232 35. RY*( 4) F 2 0.00047 2.11550 36. RY*( 5) F 2 0.00030 1.42789 37. RY*( 6) F 2 0.00025 1.68849 38. RY*( 7) F 2 0.00019 1.90586 39. RY*( 8) F 2 0.00009 2.48960 40. RY*( 9) F 2 0.00000 2.64980 41. RY*( 10) F 2 0.00000 1.86539 42. RY*( 1) F 3 0.00233 1.75978 43. RY*( 2) F 3 0.00195 1.87921 44. RY*( 3) F 3 0.00115 3.05403 45. RY*( 4) F 3 0.00042 1.77658 46. RY*( 5) F 3 0.00024 1.93061 47. RY*( 6) F 3 0.00011 1.81745 48. RY*( 7) F 3 0.00005 1.87070 49. RY*( 8) F 3 0.00005 3.00020 50. RY*( 9) F 3 0.00002 1.69404 51. RY*( 10) F 3 0.00000 1.98354 52. RY*( 1) F 4 0.00233 1.75978 53. RY*( 2) F 4 0.00195 1.87921 54. RY*( 3) F 4 0.00115 3.05403 55. RY*( 4) F 4 0.00042 1.77658 56. RY*( 5) F 4 0.00024 1.93061 57. RY*( 6) F 4 0.00011 1.81745 58. RY*( 7) F 4 0.00005 1.87070 59. RY*( 8) F 4 0.00005 3.00020 60. RY*( 9) F 4 0.00002 1.69404 61. RY*( 10) F 4 0.00000 1.98354 62. BD*( 1)Cl 1 - F 2 0.11140 0.49162 25(g),26(g),63(g),64(g) 30(g),29(g),38(g),34(g) 39(g) 63. BD*( 1)Cl 1 - F 3 0.09117 0.72092 64. BD*( 1)Cl 1 - F 4 0.09117 0.72092 ------------------------------- Total Lewis 43.55317 ( 98.9845%) Valence non-Lewis 0.29374 ( 0.6676%) Rydberg non-Lewis 0.15309 ( 0.3479%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.617265361 -0.028572764 0.000000000 2 9 0.621506115 -0.000191504 0.000000000 3 9 -0.002120377 0.014382134 -0.688464565 4 9 -0.002120377 0.014382134 0.688464565 ------------------------------------------------------------------- Cartesian Forces: Max 0.688464565 RMS 0.378207661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.688436544 RMS 0.408597930 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 2.25800 R2 0.00000 2.25800 R3 0.00000 0.00000 2.25800 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 0.05793 A4 0.00000 0.05793 D1 0.00000 0.00000 0.05793 ITU= 0 Eigenvalues --- 0.05793 0.05866 0.25000 2.25800 2.25800 Eigenvalues --- 2.25800 RFO step: Lambda=-4.88446639D-01 EMin= 5.79337221D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.10236830 RMS(Int)= 0.00572604 Iteration 2 RMS(Cart)= 0.00128084 RMS(Int)= 0.00009667 Iteration 3 RMS(Cart)= 0.00010063 RMS(Int)= 0.00001224 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001224 ClnCor: largest displacement from symmetrization is 1.58D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 0.62151 0.00000 0.15924 0.15924 2.59699 R2 2.43775 0.68844 0.00000 0.17639 0.17638 2.61413 R3 2.43775 0.68844 0.00000 0.17639 0.17638 2.61413 A1 1.57080 0.00001 0.00000 0.00002 0.00001 1.57080 A2 1.57080 0.00003 0.00000 0.00003 0.00001 1.57080 A3 3.14159 0.00004 0.00000 0.00005 0.00002 3.14161 A4 3.05433 0.03819 0.00000 0.04918 0.04918 3.10350 D1 1.57080 0.00045 0.00000 0.00057 0.00044 1.57124 Item Value Threshold Converged? Maximum Force 0.688437 0.000450 NO RMS Force 0.408598 0.000300 NO Maximum Displacement 0.178229 0.001800 NO RMS Displacement 0.102768 0.001200 NO Predicted change in Energy=-2.447561D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.590887 1.769781 1.290000 2 9 0 -1.216804 1.747418 1.290000 3 9 0 -2.590470 1.796121 -0.093087 4 9 0 -2.590470 1.796121 2.673087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.374265 0.000000 3 F 1.383338 1.949938 0.000000 4 F 1.383338 1.949938 2.766173 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.281100 0.010652 0.000000 2 9 0 1.093165 0.011261 0.000000 3 9 0 -0.281100 -0.015691 1.383087 4 9 0 -0.281100 -0.015691 -1.383087 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7426595 6.9517762 4.9960166 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 235.4300010985 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= 2.53D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.006058 Ang= 0.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.199397168 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0009 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 -0.370950904 0.001266393 0.000000000 2 9 0.354584229 -0.005458267 0.000000000 3 9 0.008183337 0.002095937 -0.404883177 4 9 0.008183337 0.002095937 0.404883177 ------------------------------------------------------------------- Cartesian Forces: Max 0.404883177 RMS 0.221992762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.404852133 RMS 0.238163925 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= -2.66D-01 DEPred=-2.45D-01 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 2.10031 R2 -0.19700 2.01605 R3 -0.19700 -0.24194 2.01605 A1 0.00003 0.00004 0.00004 0.25000 A2 0.00010 0.00011 0.00011 0.00000 0.25000 A3 0.00014 0.00015 0.00015 0.00000 0.00000 A4 0.03911 0.04132 0.04132 0.00000 0.00001 D1 0.00229 0.00243 0.00243 0.00000 0.00000 A3 A4 D1 A3 0.05793 A4 0.00001 0.06185 D1 0.00000 0.00021 0.05794 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01234853 RMS(Int)= 0.19948559 Iteration 2 RMS(Cart)= 0.00153965 RMS(Int)= 0.19790347 Iteration 3 RMS(Cart)= 0.00153478 RMS(Int)= 0.19632567 Iteration 4 RMS(Cart)= 0.00153005 RMS(Int)= 0.19475205 Iteration 5 RMS(Cart)= 0.00152545 RMS(Int)= 0.19318251 Iteration 6 RMS(Cart)= 0.00152098 RMS(Int)= 0.19161694 Iteration 7 RMS(Cart)= 0.00151663 RMS(Int)= 0.19005524 Iteration 8 RMS(Cart)= 0.00151240 RMS(Int)= 0.18849731 Iteration 9 RMS(Cart)= 0.00150828 RMS(Int)= 0.18694305 Iteration 10 RMS(Cart)= 0.00150427 RMS(Int)= 0.18539237 Iteration 11 RMS(Cart)= 0.00150036 RMS(Int)= 0.18384520 Iteration 12 RMS(Cart)= 0.00149654 RMS(Int)= 0.18230145 Iteration 13 RMS(Cart)= 0.00149281 RMS(Int)= 0.18076105 Iteration 14 RMS(Cart)= 0.00148917 RMS(Int)= 0.17922393 Iteration 15 RMS(Cart)= 0.00148561 RMS(Int)= 0.17769002 Iteration 16 RMS(Cart)= 0.00148212 RMS(Int)= 0.17615926 Iteration 17 RMS(Cart)= 0.00147870 RMS(Int)= 0.17463161 Iteration 18 RMS(Cart)= 0.00147534 RMS(Int)= 0.17310701 Iteration 19 RMS(Cart)= 0.00147203 RMS(Int)= 0.17158543 Iteration 20 RMS(Cart)= 0.00146877 RMS(Int)= 0.17006683 Iteration 21 RMS(Cart)= 0.00146555 RMS(Int)= 0.16855120 Iteration 22 RMS(Cart)= 0.00146235 RMS(Int)= 0.16703852 Iteration 23 RMS(Cart)= 0.00145916 RMS(Int)= 0.16552879 Iteration 24 RMS(Cart)= 0.00145597 RMS(Int)= 0.16402204 Iteration 25 RMS(Cart)= 0.00145275 RMS(Int)= 0.16251831 Iteration 26 RMS(Cart)= 0.00144948 RMS(Int)= 0.16101767 Iteration 27 RMS(Cart)= 0.00144610 RMS(Int)= 0.15952025 Iteration 28 RMS(Cart)= 0.00144255 RMS(Int)= 0.15802625 Iteration 29 RMS(Cart)= 0.00143871 RMS(Int)= 0.15653598 Iteration 30 RMS(Cart)= 0.00143437 RMS(Int)= 0.15505001 Iteration 31 RMS(Cart)= 0.00142903 RMS(Int)= 0.15356948 Iteration 32 RMS(Cart)= 0.00142104 RMS(Int)= 0.15209820 Iteration 33 RMS(Cart)= 0.00139259 RMS(Int)= 1.11999332 Iteration 34 RMS(Cart)= 0.11575962 RMS(Int)= 1.10629553 Iteration 35 RMS(Cart)= 0.03063491 RMS(Int)= 1.04385322 Iteration 36 RMS(Cart)= 0.00612547 RMS(Int)= 0.97404866 Iteration 37 RMS(Cart)= 0.00574000 RMS(Int)= 0.90546326 Iteration 38 RMS(Cart)= 0.00523964 RMS(Int)= 0.83849434 Iteration 39 RMS(Cart)= 0.00473992 RMS(Int)= 0.77354699 Iteration 40 RMS(Cart)= 0.00424767 RMS(Int)= 0.71139845 Iteration 41 RMS(Cart)= 0.00371261 RMS(Int)= 0.65388577 Iteration 42 RMS(Cart)= 0.00303805 RMS(Int)= 0.60502516 Iteration 43 RMS(Cart)= 0.00212591 RMS(Int)= 0.57120834 Iteration 44 RMS(Cart)= 0.00115252 RMS(Int)= 0.55409911 Iteration 45 RMS(Cart)= 0.00065334 RMS(Int)= 0.54477116 Iteration 46 RMS(Cart)= 0.00049737 RMS(Int)= 0.53766579 Iteration 47 RMS(Cart)= 0.00043429 RMS(Int)= 0.53138823 Iteration 48 RMS(Cart)= 0.00040097 RMS(Int)= 0.52550285 Iteration 49 RMS(Cart)= 0.00038030 RMS(Int)= 0.51982366 Iteration 50 RMS(Cart)= 0.00036618 RMS(Int)= 0.51424978 Iteration 51 RMS(Cart)= 0.00035595 RMS(Int)= 0.50871298 Iteration 52 RMS(Cart)= 0.00034835 RMS(Int)= 0.50315447 Iteration 53 RMS(Cart)= 0.00034270 RMS(Int)= 0.49750849 Iteration 54 RMS(Cart)= 0.00033871 RMS(Int)= 0.49167963 Iteration 55 RMS(Cart)= 0.00033639 RMS(Int)= 0.48548950 Iteration 56 RMS(Cart)= 0.00033610 RMS(Int)= 0.47848315 Iteration 57 RMS(Cart)= 0.00033932 RMS(Int)= 0.46854449 Iteration 58 RMS(Cart)= 0.00035378 RMS(Int)= 0.62518087 Iteration 59 RMS(Cart)= 0.00412212 RMS(Int)= 0.62414925 Iteration 60 RMS(Cart)= 0.00068306 RMS(Int)= 0.55368084 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.54399558 Iteration 62 RMS(Cart)= 0.00038058 RMS(Int)= 0.53715597 Iteration 63 RMS(Cart)= 0.00033964 RMS(Int)= 0.53108156 Iteration 64 RMS(Cart)= 0.00032084 RMS(Int)= 0.52533183 Iteration 65 RMS(Cart)= 0.00031044 RMS(Int)= 0.51973355 Iteration 66 RMS(Cart)= 0.00030416 RMS(Int)= 0.51419177 Iteration 67 RMS(Cart)= 0.00030033 RMS(Int)= 0.50863563 Iteration 68 RMS(Cart)= 0.00029818 RMS(Int)= 0.50299228 Iteration 69 RMS(Cart)= 0.00029742 RMS(Int)= 0.49715969 Iteration 70 RMS(Cart)= 0.00029807 RMS(Int)= 0.49094737 Iteration 71 RMS(Cart)= 0.00030059 RMS(Int)= 0.48385836 Iteration 72 RMS(Cart)= 0.00030664 RMS(Int)= 0.47339848 Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.62645711 Iteration 74 RMS(Cart)= 0.00407046 RMS(Int)= 0.62472533 Iteration 75 RMS(Cart)= 0.00067944 RMS(Int)= 0.55427211 Iteration 76 RMS(Cart)= 0.00049412 RMS(Int)= 0.54511211 Iteration 77 RMS(Cart)= 0.00037427 RMS(Int)= 0.53837409 Iteration 78 RMS(Cart)= 0.00033675 RMS(Int)= 0.53233958 Iteration 79 RMS(Cart)= 0.00031911 RMS(Int)= 0.52660824 Iteration 80 RMS(Cart)= 0.00030924 RMS(Int)= 0.52101809 Iteration 81 RMS(Cart)= 0.00030327 RMS(Int)= 0.51547783 Iteration 82 RMS(Cart)= 0.00029963 RMS(Int)= 0.50991731 Iteration 83 RMS(Cart)= 0.00029764 RMS(Int)= 0.50426223 Iteration 84 RMS(Cart)= 0.00029701 RMS(Int)= 0.49840555 Iteration 85 RMS(Cart)= 0.00029782 RMS(Int)= 0.49214144 Iteration 86 RMS(Cart)= 0.00030058 RMS(Int)= 0.48490880 Iteration 87 RMS(Cart)= 0.00030718 RMS(Int)= 0.47350873 Iteration 88 RMS(Cart)= 0.00032943 RMS(Int)= 0.63101116 Iteration 89 RMS(Cart)= 0.00441319 RMS(Int)= 0.62920905 Iteration 90 RMS(Cart)= 0.00073793 RMS(Int)= 0.55877382 Iteration 91 RMS(Cart)= 0.00065400 RMS(Int)= 0.54633908 Iteration 92 RMS(Cart)= 0.00040867 RMS(Int)= 0.53904383 Iteration 93 RMS(Cart)= 0.00035251 RMS(Int)= 0.53279904 Iteration 94 RMS(Cart)= 0.00032872 RMS(Int)= 0.52696972 Iteration 95 RMS(Cart)= 0.00031600 RMS(Int)= 0.52133421 Iteration 96 RMS(Cart)= 0.00030839 RMS(Int)= 0.51578201 Iteration 97 RMS(Cart)= 0.00030366 RMS(Int)= 0.51023842 Iteration 98 RMS(Cart)= 0.00030082 RMS(Int)= 0.50463431 Iteration 99 RMS(Cart)= 0.00029944 RMS(Int)= 0.49888217 Iteration100 RMS(Cart)= 0.00029945 RMS(Int)= 0.49283396 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.04109237 RMS(Int)= 0.16968942 XScale= 4.98982121 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.04109419 RMS(Int)= 0.23322461 XScale= 0.99644091 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.03287535 RMS(Int)= 0.13841949 XScale= 2.61445127 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.03295054 RMS(Int)= 1.11454740 XScale= 0.19023676 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.02636043 RMS(Int)= 1.11251817 XScale= 0.19080585 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00527209 RMS(Int)= 0.13956803 XScale= 2.21196647 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00528571 RMS(Int)= 1.03068611 XScale= 0.20664956 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00507428 RMS(Int)= 1.00377893 XScale= 0.21224396 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00101486 RMS(Int)= 0.14175265 XScale= 2.09529388 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00101584 RMS(Int)= 0.14669095 XScale= 1.92771200 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00101743 RMS(Int)= 0.16084239 XScale= 1.63236413 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00102082 RMS(Int)= 0.29467517 XScale= 0.75862490 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00099632 RMS(Int)= 0.27972700 XScale= 0.80405816 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00019926 RMS(Int)= 0.16577307 XScale= 1.55626643 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00019947 RMS(Int)= 0.17266796 XScale= 1.46408003 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00019974 RMS(Int)= 0.18307539 XScale= 1.34777349 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00020012 RMS(Int)= 0.20096070 XScale= 1.19120162 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00020075 RMS(Int)= 0.24119737 XScale= 0.95288034 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00019946 RMS(Int)= 0.24073196 XScale= 0.95504601 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00003989 RMS(Int)= 0.20572741 XScale= 1.15615167 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00003992 RMS(Int)= 0.21128578 XScale= 1.11809428 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00003996 RMS(Int)= 0.21787478 XScale= 1.07643771 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00004001 RMS(Int)= 0.22584812 XScale= 1.03038422 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00004006 RMS(Int)= 0.23575628 XScale= 0.97881758 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.23574153 XScale= 0.97889015 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.22759789 XScale= 1.02084819 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.22942520 XScale= 1.01109347 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000801 RMS(Int)= 0.23133589 XScale= 1.00110895 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000801 RMS(Int)= 0.23333644 XScale= 0.99088258 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.23333604 XScale= 0.99088458 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.23172605 XScale= 0.99909648 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.23211981 XScale= 0.99707434 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.23211980 XScale= 0.99707437 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.23180441 XScale= 0.99869334 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.23174170 XScale= 0.99901590 ClnCor: largest displacement from symmetrization is 3.30D-07 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 2.59699 0.35463 0.31848 0.00000 0.12920 2.72619 R2 2.61413 0.40485 0.35276 0.00000 0.14334 2.75747 R3 2.61413 0.40485 0.35276 0.00000 0.14334 2.75747 A1 1.57080 -0.00001 0.00002 0.00000 -0.00004 1.57076 A2 1.57080 -0.00003 0.00002 0.00000 -0.00004 1.57076 A3 3.14161 -0.00004 0.00003 0.00000 -0.00008 3.14153 A4 3.10350 0.01434 0.09836 0.00000 0.03798 3.14149 D1 1.57124 -0.00081 0.00089 0.00000 -0.54838 1.02286 Item Value Threshold Converged? Maximum Force 0.404852 0.000450 NO RMS Force 0.238164 0.000300 NO Maximum Displacement 0.143812 0.001800 NO RMS Displacement 0.083270 0.001200 NO Predicted change in Energy=-1.073332D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.607690 1.787786 1.290000 2 9 0 -1.165660 1.745932 1.290000 3 9 0 -2.607640 1.787862 -0.169189 4 9 0 -2.607640 1.787862 2.749189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.442636 0.000000 3 F 1.459189 2.051901 0.000000 4 F 1.459189 2.051901 2.918378 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.251885 0.153754 0.000000 2 9 0 0.979552 -0.597752 0.000000 3 9 0 -0.251885 0.153664 1.459189 4 9 0 -0.251885 0.153664 -1.459189 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1101917 6.2466485 4.5012937 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.5602829933 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= 2.88D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961303 0.000000 0.000000 0.275495 Ang= 31.98 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.328714160 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0021 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 -0.232783432 0.006755618 0.000000000 2 9 0.212732599 -0.006174802 0.000000000 3 9 0.010025417 -0.000290408 -0.252869296 4 9 0.010025417 -0.000290408 0.252869296 ------------------------------------------------------------------- Cartesian Forces: Max 0.252869296 RMS 0.137723757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.252869619 RMS 0.147207781 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 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 2.00139 R2 -0.30015 1.90855 R3 -0.30015 -0.34945 1.90855 A1 0.00738 0.00791 0.00791 0.25017 A2 0.00736 0.00789 0.00789 0.00017 0.25017 A3 0.01471 0.01577 0.01577 0.00034 0.00034 A4 0.05837 0.06222 0.06222 0.00131 0.00130 D1 0.06009 0.06397 0.06397 -0.00004 -0.00003 A3 A4 D1 A3 0.05861 A4 0.00260 0.06854 D1 -0.00007 0.00519 0.04943 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03954 0.08283 0.25000 1.31976 2.25800 Eigenvalues --- 2.25889 RFO step: Lambda=-4.32950415D-02 EMin= 3.95425281D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15450663 RMS(Int)= 0.51114309 Iteration 2 RMS(Cart)= 0.05009644 RMS(Int)= 0.45768696 Iteration 3 RMS(Cart)= 0.02854010 RMS(Int)= 0.40240863 Iteration 4 RMS(Cart)= 0.02488484 RMS(Int)= 0.35359574 Iteration 5 RMS(Cart)= 0.02226753 RMS(Int)= 0.30926154 Iteration 6 RMS(Cart)= 0.02045026 RMS(Int)= 0.26839944 Iteration 7 RMS(Cart)= 0.02028032 RMS(Int)= 0.22932121 Iteration 8 RMS(Cart)= 0.02014623 RMS(Int)= 0.19147629 Iteration 9 RMS(Cart)= 0.01883725 RMS(Int)= 0.15841622 Iteration 10 RMS(Cart)= 0.01759639 RMS(Int)= 0.13645277 Iteration 11 RMS(Cart)= 0.01404379 RMS(Int)= 0.13148637 Iteration 12 RMS(Cart)= 0.00797431 RMS(Int)= 0.13043582 Iteration 13 RMS(Cart)= 0.00144521 RMS(Int)= 0.13029487 Iteration 14 RMS(Cart)= 0.00030902 RMS(Int)= 0.13026603 Iteration 15 RMS(Cart)= 0.00006561 RMS(Int)= 0.13026007 Iteration 16 RMS(Cart)= 0.00001412 RMS(Int)= 0.13025879 Iteration 17 RMS(Cart)= 0.00000303 RMS(Int)= 0.13025851 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.13025845 ClnCor: largest displacement from symmetrization is 1.22D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72619 0.21282 0.25841 -0.00269 0.25572 2.98190 R2 2.75747 0.25287 0.28668 0.00808 0.29512 3.05258 R3 2.75747 0.25287 0.28668 0.00808 0.29512 3.05258 A1 1.57076 -0.00329 -0.00008 -0.10955 -0.07725 1.49351 A2 1.57076 -0.00329 -0.00008 -0.10944 -0.07725 1.49351 A3 3.14153 -0.00659 -0.00016 -0.21900 -0.15450 2.98703 A4 3.14149 -0.01080 0.07597 -0.35876 0.07514 3.21663 D1 1.02286 0.00000 -1.09676 -0.41569 -1.47539 -0.45253 Item Value Threshold Converged? Maximum Force 0.252870 0.000450 NO RMS Force 0.147208 0.000300 NO Maximum Displacement 0.283864 0.001800 NO RMS Displacement 0.165901 0.001200 NO Predicted change in Energy=-7.044647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.703261 1.818549 1.290000 2 9 0 -1.125764 1.780486 1.290000 3 9 0 -2.580042 1.755150 -0.319403 4 9 0 -2.580042 1.755150 2.899403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.577956 0.000000 3 F 1.615358 2.169273 0.000000 4 F 1.615358 2.169273 3.218806 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.140703 0.347170 0.000000 2 9 0 -0.547180 -1.072958 0.000000 3 9 0 0.140703 0.208597 1.609403 4 9 0 0.140703 0.208597 -1.609403 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4927356 5.1312631 3.7936232 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.3876120067 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= 4.21D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733569 0.000000 0.000000 0.679615 Ang= 85.63 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.447789374 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0038 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 -0.053588325 -0.004015494 0.000000000 2 9 0.055803881 -0.001700970 0.000000000 3 9 -0.001107778 0.002858232 -0.067475716 4 9 -0.001107778 0.002858232 0.067475716 ------------------------------------------------------------------- Cartesian Forces: Max 0.067475716 RMS 0.035507672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067030258 RMS 0.039586499 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.19D-01 DEPred=-7.04D-02 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.57D+00 DXNew= 8.4853D-01 4.7032D+00 Trust test= 1.69D+00 RLast= 1.57D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.93058 R2 -0.38184 1.81437 R3 -0.38184 -0.44363 1.81437 A1 0.00791 0.00843 0.00843 0.25036 A2 0.00798 0.00851 0.00851 0.00036 0.25035 A3 -0.01146 -0.01518 -0.01518 0.00212 0.00211 A4 0.01073 0.00624 0.00624 0.00381 0.00381 D1 0.07636 0.08306 0.08306 -0.00084 -0.00084 A3 A4 D1 A3 0.06170 A4 0.00225 0.05979 D1 0.00047 0.00873 0.04804 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02725 0.11528 0.25000 1.06092 2.25800 Eigenvalues --- 2.25890 RFO step: Lambda=-9.55613931D-03 EMin= 2.72488106D-02 Quartic linear search produced a step of 0.45864. Iteration 1 RMS(Cart)= 0.06916533 RMS(Int)= 0.25528152 Iteration 2 RMS(Cart)= 0.03182143 RMS(Int)= 0.18658899 Iteration 3 RMS(Cart)= 0.01379790 RMS(Int)= 0.11594389 Iteration 4 RMS(Cart)= 0.00852045 RMS(Int)= 0.04867421 Iteration 5 RMS(Cart)= 0.00610448 RMS(Int)= 0.01184681 Iteration 6 RMS(Cart)= 0.00244818 RMS(Int)= 0.01169636 Iteration 7 RMS(Cart)= 0.00001517 RMS(Int)= 0.01169580 Iteration 8 RMS(Cart)= 0.00000584 RMS(Int)= 0.01169580 Iteration 9 RMS(Cart)= 0.00000003 RMS(Int)= 0.01169580 ClnCor: largest displacement from symmetrization is 4.83D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98190 0.05583 0.11728 0.00416 0.12144 3.10335 R2 3.05258 0.06703 0.13535 0.00462 0.14011 3.19269 R3 3.05258 0.06703 0.13535 0.00462 0.14011 3.19269 A1 1.49351 0.00787 -0.03543 0.09181 0.06921 1.56273 A2 1.49351 0.00781 -0.03543 0.09143 0.06921 1.56273 A3 2.98703 0.01568 -0.07086 0.18323 0.13842 3.12545 A4 3.21663 -0.00790 0.03446 -0.04626 -0.00301 3.21362 D1 -0.45253 0.00160 -0.67668 -0.22259 -0.89794 -1.35046 Item Value Threshold Converged? Maximum Force 0.067030 0.000450 NO RMS Force 0.039586 0.000300 NO Maximum Displacement 0.195865 0.001800 NO RMS Displacement 0.124998 0.001200 NO Predicted change in Energy=-7.539827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.664012 1.816055 1.290000 2 9 0 -1.022117 1.783346 1.290000 3 9 0 -2.651594 1.754967 -0.398350 4 9 0 -2.651594 1.754967 2.978350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.642221 0.000000 3 F 1.689501 2.346599 0.000000 4 F 1.689501 2.346599 3.376701 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.327778 0.098963 0.000000 2 9 0 -1.274691 -0.260182 0.000000 3 9 0 0.327778 0.036626 1.688350 4 9 0 0.327778 0.036626 -1.688350 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5133930 4.6630780 3.4002485 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 194.3716149118 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= 4.56D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901633 0.000000 0.000000 0.432502 Ang= 51.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.462614639 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0043 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 -0.016340727 -0.007178021 0.000000000 2 9 0.004464614 -0.000592026 0.000000000 3 9 0.005938057 0.003885023 -0.019754605 4 9 0.005938057 0.003885023 0.019754605 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754605 RMS 0.010083085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019644358 RMS 0.010642532 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= -1.48D-02 DEPred=-7.54D-03 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 1.4270D+00 2.8287D+00 Trust test= 1.97D+00 RLast= 9.43D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.96291 R2 -0.37594 1.79104 R3 -0.37594 -0.46695 1.79104 A1 -0.00846 -0.01558 -0.01558 0.24054 A2 -0.00843 -0.01555 -0.01555 -0.00948 0.24049 A3 0.01555 0.00862 0.00862 0.00470 0.00469 A4 0.02215 0.01848 0.01848 0.00677 0.00678 D1 0.09199 0.10186 0.10186 0.00498 0.00499 A3 A4 D1 A3 0.06968 A4 0.00394 0.05961 D1 0.00120 0.00762 0.04518 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01601 0.05891 0.25000 1.05300 2.25800 Eigenvalues --- 2.26376 RFO step: Lambda=-1.71488064D-03 EMin= 1.60144174D-02 Quartic linear search produced a step of 0.43630. Iteration 1 RMS(Cart)= 0.00933378 RMS(Int)= 0.16060837 Iteration 2 RMS(Cart)= 0.00571627 RMS(Int)= 0.15347674 Iteration 3 RMS(Cart)= 0.00518785 RMS(Int)= 0.14648967 Iteration 4 RMS(Cart)= 0.00471133 RMS(Int)= 0.13955084 Iteration 5 RMS(Cart)= 0.00427946 RMS(Int)= 0.13249436 New curvilinear step failed, DQL= 3.14D+00 SP=-8.10D-01. ITry= 1 IFail=1 DXMaxC= 5.68D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00867703 RMS(Int)= 0.15766943 Iteration 2 RMS(Cart)= 0.00532934 RMS(Int)= 0.15074904 Iteration 3 RMS(Cart)= 0.00483647 RMS(Int)= 0.14399260 Iteration 4 RMS(Cart)= 0.00439238 RMS(Int)= 0.13734004 Iteration 5 RMS(Cart)= 0.00399042 RMS(Int)= 0.13070993 Iteration 6 RMS(Cart)= 0.00362482 RMS(Int)= 0.12396621 Iteration 7 RMS(Cart)= 0.00328998 RMS(Int)= 0.11680732 New curvilinear step failed, DQL= 3.14D+00 SP=-8.69D-01. ITry= 2 IFail=1 DXMaxC= 6.53D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00803144 RMS(Int)= 0.15484967 Iteration 2 RMS(Cart)= 0.00496765 RMS(Int)= 0.14809763 Iteration 3 RMS(Cart)= 0.00450539 RMS(Int)= 0.14152190 Iteration 4 RMS(Cart)= 0.00408942 RMS(Int)= 0.13508213 Iteration 5 RMS(Cart)= 0.00371361 RMS(Int)= 0.12873353 Iteration 6 RMS(Cart)= 0.00337272 RMS(Int)= 0.12241969 Iteration 7 RMS(Cart)= 0.00306220 RMS(Int)= 0.11605710 Iteration 8 RMS(Cart)= 0.00277794 RMS(Int)= 0.10949384 Iteration 9 RMS(Cart)= 0.00251555 RMS(Int)= 0.10236239 Iteration 10 RMS(Cart)= 0.00226926 RMS(Int)= 0.09313701 New curvilinear step failed, DQL= 3.13D+00 SP=-9.27D-01. ITry= 3 IFail=1 DXMaxC= 7.35D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00739991 RMS(Int)= 0.15215544 Iteration 2 RMS(Cart)= 0.00464426 RMS(Int)= 0.14550731 Iteration 3 RMS(Cart)= 0.00420544 RMS(Int)= 0.13904522 Iteration 4 RMS(Cart)= 0.00381162 RMS(Int)= 0.13273905 Iteration 5 RMS(Cart)= 0.00345687 RMS(Int)= 0.12656031 Iteration 6 RMS(Cart)= 0.00313608 RMS(Int)= 0.12048037 Iteration 7 RMS(Cart)= 0.00284504 RMS(Int)= 0.11446814 Iteration 8 RMS(Cart)= 0.00258014 RMS(Int)= 0.10848626 Iteration 9 RMS(Cart)= 0.00233820 RMS(Int)= 0.10248377 Iteration 10 RMS(Cart)= 0.00211639 RMS(Int)= 0.09637981 Iteration 11 RMS(Cart)= 0.00191195 RMS(Int)= 0.09001915 Iteration 12 RMS(Cart)= 0.00172185 RMS(Int)= 0.08301013 Iteration 13 RMS(Cart)= 0.00154144 RMS(Int)= 0.07364166 New curvilinear step failed, DQL= 3.14D+00 SP=-9.55D-01. ITry= 4 IFail=1 DXMaxC= 7.50D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00678638 RMS(Int)= 0.14959331 Iteration 2 RMS(Cart)= 0.00439373 RMS(Int)= 0.14292363 Iteration 3 RMS(Cart)= 0.00396533 RMS(Int)= 0.13645194 Iteration 4 RMS(Cart)= 0.00358294 RMS(Int)= 0.13015215 Iteration 5 RMS(Cart)= 0.00324016 RMS(Int)= 0.12400194 Iteration 6 RMS(Cart)= 0.00293176 RMS(Int)= 0.11798209 Iteration 7 RMS(Cart)= 0.00265338 RMS(Int)= 0.11207584 Iteration 8 RMS(Cart)= 0.00240139 RMS(Int)= 0.10626843 Iteration 9 RMS(Cart)= 0.00217272 RMS(Int)= 0.10054673 Iteration 10 RMS(Cart)= 0.00196476 RMS(Int)= 0.09489891 Iteration 11 RMS(Cart)= 0.00177529 RMS(Int)= 0.08931413 Iteration 12 RMS(Cart)= 0.00160240 RMS(Int)= 0.08378231 Iteration 13 RMS(Cart)= 0.00144441 RMS(Int)= 0.07829386 Iteration 14 RMS(Cart)= 0.00129993 RMS(Int)= 0.07283936 Iteration 15 RMS(Cart)= 0.00106984 RMS(Int)= 0.06833362 Iteration 16 RMS(Cart)= 0.00089731 RMS(Int)= 0.06453777 Iteration 17 RMS(Cart)= 0.00076422 RMS(Int)= 0.06128577 Iteration 18 RMS(Cart)= 0.00065902 RMS(Int)= 0.05845775 Iteration 19 RMS(Cart)= 0.00057412 RMS(Int)= 0.05596251 Iteration 20 RMS(Cart)= 0.00050433 RMS(Int)= 0.05372533 Iteration 21 RMS(Cart)= 0.00044593 RMS(Int)= 0.05167641 Iteration 22 RMS(Cart)= 0.00039607 RMS(Int)= 0.04973038 Iteration 23 RMS(Cart)= 0.00035226 RMS(Int)= 0.04771032 Iteration 24 RMS(Cart)= 0.00031120 RMS(Int)= 0.04445690 New curvilinear step failed, DQL= 3.14D+00 SP=-9.63D-01. ITry= 5 IFail=1 DXMaxC= 7.69D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00619620 RMS(Int)= 0.14716997 Iteration 2 RMS(Cart)= 0.00434750 RMS(Int)= 0.14010888 Iteration 3 RMS(Cart)= 0.00389808 RMS(Int)= 0.13325957 Iteration 4 RMS(Cart)= 0.00350176 RMS(Int)= 0.12659116 Iteration 5 RMS(Cart)= 0.00315061 RMS(Int)= 0.12007760 Iteration 6 RMS(Cart)= 0.00283833 RMS(Int)= 0.11369642 Iteration 7 RMS(Cart)= 0.00255988 RMS(Int)= 0.10742773 Iteration 8 RMS(Cart)= 0.00231126 RMS(Int)= 0.10125305 Iteration 9 RMS(Cart)= 0.00208936 RMS(Int)= 0.09515402 Iteration 10 RMS(Cart)= 0.00189196 RMS(Int)= 0.08911026 Iteration 11 RMS(Cart)= 0.00171791 RMS(Int)= 0.08309556 Iteration 12 RMS(Cart)= 0.00156775 RMS(Int)= 0.07706948 Iteration 13 RMS(Cart)= 0.00143660 RMS(Int)= 0.07102634 Iteration 14 RMS(Cart)= 0.00120814 RMS(Int)= 0.06593189 Iteration 15 RMS(Cart)= 0.00107303 RMS(Int)= 0.06139287 Iteration 16 RMS(Cart)= 0.00105732 RMS(Int)= 0.05688957 Iteration 17 RMS(Cart)= 0.00132241 RMS(Int)= 0.05113719 Iteration 18 RMS(Cart)= 0.00224438 RMS(Int)= 0.04097591 Iteration 19 RMS(Cart)= 0.00411988 RMS(Int)= 0.02753171 Iteration 20 RMS(Cart)= 0.00347645 RMS(Int)= 0.02689357 Iteration 21 RMS(Cart)= 0.00037336 RMS(Int)= 0.02675508 Iteration 22 RMS(Cart)= 0.00030591 RMS(Int)= 0.02675326 Iteration 23 RMS(Cart)= 0.00002178 RMS(Int)= 0.02675323 Iteration 24 RMS(Cart)= 0.00000407 RMS(Int)= 0.02675323 Iteration 25 RMS(Cart)= 0.00000020 RMS(Int)= 0.02675323 ITry= 6 IFail=0 DXMaxC= 6.54D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.60D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10335 0.00448 0.05299 -0.00369 0.05114 3.15449 R2 3.19269 0.01964 0.06113 0.00420 0.06328 3.25597 R3 3.19269 0.01964 0.06113 0.00420 0.06328 3.25597 A1 1.56273 0.00111 0.03020 0.01858 0.00939 1.57211 A2 1.56273 0.00106 0.03020 0.01825 0.00939 1.57211 A3 3.12545 0.00217 0.06039 0.03682 0.01877 3.14423 A4 3.21362 -0.01023 -0.00131 -0.15022 -0.05877 3.15484 D1 -1.35046 0.00162 -0.39177 -0.04142 -0.41666 -1.76713 Item Value Threshold Converged? Maximum Force 0.019644 0.000450 NO RMS Force 0.010643 0.000300 NO Maximum Displacement 0.065375 0.001800 NO RMS Displacement 0.048266 0.001200 NO Predicted change in Energy=-6.247169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.663534 1.782857 1.290000 2 9 0 -0.994252 1.783599 1.290000 3 9 0 -2.665800 1.771439 -0.432945 4 9 0 -2.665800 1.771439 3.012945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.669282 0.000000 3 F 1.722985 2.400575 0.000000 4 F 1.722985 2.400575 3.445891 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.334884 -0.061847 0.000000 2 9 0 -1.302327 0.263794 0.000000 3 9 0 0.334884 -0.073487 1.722945 4 9 0 0.334884 -0.073487 -1.722945 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0141811 4.4804123 3.2635017 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.6334722591 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= 4.80D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979960 0.000000 0.000000 0.199195 Ang= 22.98 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.464022759 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.001830728 -0.001503029 0.000000000 2 9 -0.010152286 -0.000072455 0.000000000 3 9 0.005991507 0.000787742 -0.003145931 4 9 0.005991507 0.000787742 0.003145931 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152286 RMS 0.004097926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010152263 RMS 0.004512278 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.41D-03 DEPred=-6.25D-04 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 2.4000D+00 1.3015D+00 Trust test= 2.25D+00 RLast= 4.34D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 2.00262 R2 -0.34996 1.79077 R3 -0.34996 -0.46722 1.79077 A1 0.00967 0.00859 0.00859 0.24003 A2 0.00937 0.00826 0.00826 -0.01003 0.23992 A3 0.02651 0.01737 0.01737 0.00857 0.00848 A4 0.00886 0.00773 0.00773 0.00217 0.00226 D1 0.10476 0.11849 0.11849 0.00491 0.00489 A3 A4 D1 A3 0.07256 A4 0.00046 0.06382 D1 0.00396 0.00433 0.04532 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00842 0.06836 0.25000 1.10004 2.25800 Eigenvalues --- 2.26338 RFO step: Lambda=-6.63493372D-04 EMin= 8.42084062D-03 Quartic linear search produced a step of 0.03901. Iteration 1 RMS(Cart)= 0.00441055 RMS(Int)= 0.03233552 Iteration 2 RMS(Cart)= 0.00048932 RMS(Int)= 0.03190220 Iteration 3 RMS(Cart)= 0.00047362 RMS(Int)= 0.03147117 Iteration 4 RMS(Cart)= 0.00045761 RMS(Int)= 0.03102861 Iteration 5 RMS(Cart)= 0.00044002 RMS(Int)= 0.03048237 Iteration 6 RMS(Cart)= 0.00041229 RMS(Int)= 1.09940077 Iteration 7 RMS(Cart)= 0.03731294 RMS(Int)= 1.08940408 Iteration 8 RMS(Cart)= 0.00912231 RMS(Int)= 1.01934029 Iteration 9 RMS(Cart)= 0.00830839 RMS(Int)= 0.95015539 Iteration 10 RMS(Cart)= 0.00763388 RMS(Int)= 0.88205495 Iteration 11 RMS(Cart)= 0.00699213 RMS(Int)= 0.81504607 Iteration 12 RMS(Cart)= 0.00643095 RMS(Int)= 0.74918580 Iteration 13 RMS(Cart)= 0.00592573 RMS(Int)= 0.68486737 Iteration 14 RMS(Cart)= 0.00540354 RMS(Int)= 0.62326659 Iteration 15 RMS(Cart)= 0.00473124 RMS(Int)= 0.56740092 Iteration 16 RMS(Cart)= 0.00367466 RMS(Int)= 0.52401711 Iteration 17 RMS(Cart)= 0.00213385 RMS(Int)= 0.50074208 Iteration 18 RMS(Cart)= 0.00103356 RMS(Int)= 0.49034442 Iteration 19 RMS(Cart)= 0.00072953 RMS(Int)= 0.48308240 Iteration 20 RMS(Cart)= 0.00062619 RMS(Int)= 0.47679977 Iteration 21 RMS(Cart)= 0.00057620 RMS(Int)= 0.47094388 Iteration 22 RMS(Cart)= 0.00054680 RMS(Int)= 0.46530142 Iteration 23 RMS(Cart)= 0.00052750 RMS(Int)= 0.45976281 Iteration 24 RMS(Cart)= 0.00051405 RMS(Int)= 0.45425574 Iteration 25 RMS(Cart)= 0.00050446 RMS(Int)= 0.44871810 Iteration 26 RMS(Cart)= 0.00049775 RMS(Int)= 0.44307898 Iteration 27 RMS(Cart)= 0.00049362 RMS(Int)= 0.43723184 Iteration 28 RMS(Cart)= 0.00049197 RMS(Int)= 0.43096756 Iteration 29 RMS(Cart)= 0.00049368 RMS(Int)= 0.42370470 Iteration 30 RMS(Cart)= 0.00050175 RMS(Int)= 0.41195973 Iteration 31 RMS(Cart)= 0.00053606 RMS(Int)= 0.69432966 Iteration 32 RMS(Cart)= 0.00732514 RMS(Int)= 0.69295259 Iteration 33 RMS(Cart)= 0.00129113 RMS(Int)= 0.62280203 Iteration 34 RMS(Cart)= 0.00129975 RMS(Int)= 0.60602568 Iteration 35 RMS(Cart)= 0.00068778 RMS(Int)= 0.59796333 Iteration 36 RMS(Cart)= 0.00056242 RMS(Int)= 0.59144439 Iteration 37 RMS(Cart)= 0.00051297 RMS(Int)= 0.58548716 Iteration 38 RMS(Cart)= 0.00048698 RMS(Int)= 0.57979307 Iteration 39 RMS(Cart)= 0.00047117 RMS(Int)= 0.57422741 Iteration 40 RMS(Cart)= 0.00046079 RMS(Int)= 0.56870976 Iteration 41 RMS(Cart)= 0.00045376 RMS(Int)= 0.56317703 Iteration 42 RMS(Cart)= 0.00044912 RMS(Int)= 0.55756317 Iteration 43 RMS(Cart)= 0.00044645 RMS(Int)= 0.55177652 Iteration 44 RMS(Cart)= 0.00044565 RMS(Int)= 0.54565137 Iteration 45 RMS(Cart)= 0.00044739 RMS(Int)= 0.53878081 Iteration 46 RMS(Cart)= 0.00045346 RMS(Int)= 0.52944048 Iteration 47 RMS(Cart)= 0.00047269 RMS(Int)= 0.54080384 Iteration 48 RMS(Cart)= 0.00335176 RMS(Int)= 0.53997195 Iteration 49 RMS(Cart)= 0.00056515 RMS(Int)= 0.46985501 Iteration 50 RMS(Cart)= 0.00042884 RMS(Int)= 0.46432965 Iteration 51 RMS(Cart)= 0.00042449 RMS(Int)= 0.45880798 Iteration 52 RMS(Cart)= 0.00042260 RMS(Int)= 0.45321430 Iteration 53 RMS(Cart)= 0.00042298 RMS(Int)= 0.44745029 Iteration 54 RMS(Cart)= 0.00042550 RMS(Int)= 0.44134126 Iteration 55 RMS(Cart)= 0.00043060 RMS(Int)= 0.43445332 Iteration 56 RMS(Cart)= 0.00044053 RMS(Int)= 0.42482825 Iteration 57 RMS(Cart)= 0.00046626 RMS(Int)= 0.66633894 Iteration 58 RMS(Cart)= 0.00492263 RMS(Int)= 0.66562564 Iteration 59 RMS(Cart)= 0.00084451 RMS(Int)= 0.59529972 Iteration 60 RMS(Cart)= 0.00050408 RMS(Int)= 0.58912736 Iteration 61 RMS(Cart)= 0.00047263 RMS(Int)= 0.58333933 Iteration 62 RMS(Cart)= 0.00045534 RMS(Int)= 0.57773208 Iteration 63 RMS(Cart)= 0.00044486 RMS(Int)= 0.57220298 Iteration 64 RMS(Cart)= 0.00043827 RMS(Int)= 0.56668152 Iteration 65 RMS(Cart)= 0.00043422 RMS(Int)= 0.56110228 Iteration 66 RMS(Cart)= 0.00043212 RMS(Int)= 0.55538326 Iteration 67 RMS(Cart)= 0.00043180 RMS(Int)= 0.54938862 Iteration 68 RMS(Cart)= 0.00043367 RMS(Int)= 0.54281756 Iteration 69 RMS(Cart)= 0.00043900 RMS(Int)= 0.53464210 Iteration 70 RMS(Cart)= 0.00045293 RMS(Int)= 0.50854183 Iteration 71 RMS(Cart)= 0.00056181 RMS(Int)= 0.60267655 Iteration 72 RMS(Cart)= 0.00817726 RMS(Int)= 0.59885485 Iteration 73 RMS(Cart)= 0.00141389 RMS(Int)= 0.52871923 Iteration 74 RMS(Cart)= 0.00208161 RMS(Int)= 0.49824564 Iteration 75 RMS(Cart)= 0.00079075 RMS(Int)= 0.48902686 Iteration 76 RMS(Cart)= 0.00059209 RMS(Int)= 0.48226891 Iteration 77 RMS(Cart)= 0.00052830 RMS(Int)= 0.47623973 Iteration 78 RMS(Cart)= 0.00049784 RMS(Int)= 0.47052458 Iteration 79 RMS(Cart)= 0.00048045 RMS(Int)= 0.46495683 Iteration 80 RMS(Cart)= 0.00046965 RMS(Int)= 0.45944362 Iteration 81 RMS(Cart)= 0.00046280 RMS(Int)= 0.45391497 Iteration 82 RMS(Cart)= 0.00045872 RMS(Int)= 0.44829841 Iteration 83 RMS(Cart)= 0.00045698 RMS(Int)= 0.44249184 Iteration 84 RMS(Cart)= 0.00045749 RMS(Int)= 0.43630367 Iteration 85 RMS(Cart)= 0.00046099 RMS(Int)= 0.42922862 Iteration 86 RMS(Cart)= 0.00047007 RMS(Int)= 0.41864918 Iteration 87 RMS(Cart)= 0.00049953 RMS(Int)= 0.68368553 Iteration 88 RMS(Cart)= 0.00642591 RMS(Int)= 0.68265681 Iteration 89 RMS(Cart)= 0.00111954 RMS(Int)= 0.61243487 Iteration 90 RMS(Cart)= 0.00084777 RMS(Int)= 0.60191212 Iteration 91 RMS(Cart)= 0.00059216 RMS(Int)= 0.59483968 Iteration 92 RMS(Cart)= 0.00051935 RMS(Int)= 0.58866943 Iteration 93 RMS(Cart)= 0.00048617 RMS(Int)= 0.58287610 Iteration 94 RMS(Cart)= 0.00046756 RMS(Int)= 0.57726464 Iteration 95 RMS(Cart)= 0.00045595 RMS(Int)= 0.57173390 Iteration 96 RMS(Cart)= 0.00044834 RMS(Int)= 0.56621451 Iteration 97 RMS(Cart)= 0.00044339 RMS(Int)= 0.56064282 Iteration 98 RMS(Cart)= 0.00044048 RMS(Int)= 0.55494033 Iteration 99 RMS(Cart)= 0.00043938 RMS(Int)= 0.54897985 Iteration100 RMS(Cart)= 0.00044047 RMS(Int)= 0.54248808 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.56D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00397706 RMS(Int)= 0.02961740 Iteration 2 RMS(Cart)= 0.00043199 RMS(Int)= 0.02923631 Iteration 3 RMS(Cart)= 0.00041942 RMS(Int)= 0.02886188 Iteration 4 RMS(Cart)= 0.00040706 RMS(Int)= 0.02849148 Iteration 5 RMS(Cart)= 0.00039473 RMS(Int)= 0.02811955 Iteration 6 RMS(Cart)= 0.00038199 RMS(Int)= 0.02772822 Iteration 7 RMS(Cart)= 0.00036751 RMS(Int)= 0.02712578 Iteration 8 RMS(Cart)= 0.00033658 RMS(Int)= 1.10024667 Iteration 9 RMS(Cart)= 0.03297437 RMS(Int)= 1.09130422 Iteration 10 RMS(Cart)= 0.00804509 RMS(Int)= 1.02111142 Iteration 11 RMS(Cart)= 0.00735900 RMS(Int)= 0.95168932 Iteration 12 RMS(Cart)= 0.00676150 RMS(Int)= 0.88329991 Iteration 13 RMS(Cart)= 0.00619435 RMS(Int)= 0.81600574 Iteration 14 RMS(Cart)= 0.00569757 RMS(Int)= 0.74990802 Iteration 15 RMS(Cart)= 0.00524694 RMS(Int)= 0.68544350 Iteration 16 RMS(Cart)= 0.00477575 RMS(Int)= 0.62385980 Iteration 17 RMS(Cart)= 0.00416252 RMS(Int)= 0.56832571 Iteration 18 RMS(Cart)= 0.00319766 RMS(Int)= 0.52580426 Iteration 19 RMS(Cart)= 0.00182186 RMS(Int)= 0.50350284 Iteration 20 RMS(Cart)= 0.00089410 RMS(Int)= 0.49336387 Iteration 21 RMS(Cart)= 0.00064120 RMS(Int)= 0.48615634 Iteration 22 RMS(Cart)= 0.00055315 RMS(Int)= 0.47988708 Iteration 23 RMS(Cart)= 0.00050996 RMS(Int)= 0.47403173 Iteration 24 RMS(Cart)= 0.00048434 RMS(Int)= 0.46838442 Iteration 25 RMS(Cart)= 0.00046744 RMS(Int)= 0.46283799 Iteration 26 RMS(Cart)= 0.00045562 RMS(Int)= 0.45732088 Iteration 27 RMS(Cart)= 0.00044718 RMS(Int)= 0.45177074 Iteration 28 RMS(Cart)= 0.00044127 RMS(Int)= 0.44611545 Iteration 29 RMS(Cart)= 0.00043764 RMS(Int)= 0.44024513 Iteration 30 RMS(Cart)= 0.00043624 RMS(Int)= 0.43394104 Iteration 31 RMS(Cart)= 0.00043788 RMS(Int)= 0.42658049 Iteration 32 RMS(Cart)= 0.00044543 RMS(Int)= 0.41413380 Iteration 33 RMS(Cart)= 0.00047929 RMS(Int)= 0.69298300 Iteration 34 RMS(Cart)= 0.00664923 RMS(Int)= 0.69131422 Iteration 35 RMS(Cart)= 0.00117704 RMS(Int)= 0.62107764 Iteration 36 RMS(Cart)= 0.00123691 RMS(Int)= 0.60289139 Iteration 37 RMS(Cart)= 0.00062787 RMS(Int)= 0.59460941 Iteration 38 RMS(Cart)= 0.00050653 RMS(Int)= 0.58801106 Iteration 39 RMS(Cart)= 0.00045971 RMS(Int)= 0.58201204 Iteration 40 RMS(Cart)= 0.00043533 RMS(Int)= 0.57629225 Iteration 41 RMS(Cart)= 0.00042056 RMS(Int)= 0.57071004 Iteration 42 RMS(Cart)= 0.00041084 RMS(Int)= 0.56518243 Iteration 43 RMS(Cart)= 0.00040422 RMS(Int)= 0.55964577 Iteration 44 RMS(Cart)= 0.00039979 RMS(Int)= 0.55403496 Iteration 45 RMS(Cart)= 0.00039713 RMS(Int)= 0.54826170 Iteration 46 RMS(Cart)= 0.00039613 RMS(Int)= 0.54217004 Iteration 47 RMS(Cart)= 0.00039732 RMS(Int)= 0.53538858 Iteration 48 RMS(Cart)= 0.00040212 RMS(Int)= 0.52645063 Iteration 49 RMS(Cart)= 0.00041712 RMS(Int)= 0.21695425 New curvilinear step failed, DQL= 3.13D+00 SP=-9.67D-01. ITry= 2 IFail=1 DXMaxC= 1.51D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00354363 RMS(Int)= 0.02658126 Iteration 2 RMS(Cart)= 0.00035392 RMS(Int)= 0.02627279 Iteration 3 RMS(Cart)= 0.00034495 RMS(Int)= 0.02597071 Iteration 4 RMS(Cart)= 0.00033623 RMS(Int)= 0.02567441 Iteration 5 RMS(Cart)= 0.00032772 RMS(Int)= 0.02538308 Iteration 6 RMS(Cart)= 0.00031938 RMS(Int)= 0.02509550 Iteration 7 RMS(Cart)= 0.00031112 RMS(Int)= 0.02480952 Iteration 8 RMS(Cart)= 0.00030281 RMS(Int)= 0.02452038 Iteration 9 RMS(Cart)= 0.00029416 RMS(Int)= 0.02421195 Iteration 10 RMS(Cart)= 0.00028413 RMS(Int)= 0.02366693 Iteration 11 RMS(Cart)= 0.00025867 RMS(Int)= 1.10138368 Iteration 12 RMS(Cart)= 0.02870270 RMS(Int)= 1.09358417 Iteration 13 RMS(Cart)= 0.00697894 RMS(Int)= 1.02327278 Iteration 14 RMS(Cart)= 0.00640867 RMS(Int)= 0.95363764 Iteration 15 RMS(Cart)= 0.00588829 RMS(Int)= 0.88499206 Iteration 16 RMS(Cart)= 0.00539549 RMS(Int)= 0.81744850 Iteration 17 RMS(Cart)= 0.00496299 RMS(Int)= 0.75114775 Iteration 18 RMS(Cart)= 0.00456776 RMS(Int)= 0.68656633 Iteration 19 RMS(Cart)= 0.00415010 RMS(Int)= 0.62501857 Iteration 20 RMS(Cart)= 0.00360149 RMS(Int)= 0.56981505 Iteration 21 RMS(Cart)= 0.00273825 RMS(Int)= 0.52810158 Iteration 22 RMS(Cart)= 0.00153424 RMS(Int)= 0.50664911 Iteration 23 RMS(Cart)= 0.00076326 RMS(Int)= 0.49672169 Iteration 24 RMS(Cart)= 0.00055475 RMS(Int)= 0.48955917 Iteration 25 RMS(Cart)= 0.00048058 RMS(Int)= 0.48330071 Iteration 26 RMS(Cart)= 0.00044376 RMS(Int)= 0.47744537 Iteration 27 RMS(Cart)= 0.00042177 RMS(Int)= 0.47179348 Iteration 28 RMS(Cart)= 0.00040720 RMS(Int)= 0.46623995 Iteration 29 RMS(Cart)= 0.00039697 RMS(Int)= 0.46071380 Iteration 30 RMS(Cart)= 0.00038965 RMS(Int)= 0.45515247 Iteration 31 RMS(Cart)= 0.00038453 RMS(Int)= 0.44948269 Iteration 32 RMS(Cart)= 0.00038139 RMS(Int)= 0.44359160 Iteration 33 RMS(Cart)= 0.00038020 RMS(Int)= 0.43725155 Iteration 34 RMS(Cart)= 0.00038173 RMS(Int)= 0.42980093 Iteration 35 RMS(Cart)= 0.00038863 RMS(Int)= 0.41663158 Iteration 36 RMS(Cart)= 0.00042122 RMS(Int)= 0.69100124 Iteration 37 RMS(Cart)= 0.00590476 RMS(Int)= 0.68906262 Iteration 38 RMS(Cart)= 0.00104927 RMS(Int)= 0.61874439 Iteration 39 RMS(Cart)= 0.00113825 RMS(Int)= 0.59939613 Iteration 40 RMS(Cart)= 0.00056098 RMS(Int)= 0.59092301 Iteration 41 RMS(Cart)= 0.00044743 RMS(Int)= 0.58425612 Iteration 42 RMS(Cart)= 0.00040437 RMS(Int)= 0.57822092 Iteration 43 RMS(Cart)= 0.00038211 RMS(Int)= 0.57247863 Iteration 44 RMS(Cart)= 0.00036866 RMS(Int)= 0.56688164 Iteration 45 RMS(Cart)= 0.00035981 RMS(Int)= 0.56134477 Iteration 46 RMS(Cart)= 0.00035375 RMS(Int)= 0.55580376 Iteration 47 RMS(Cart)= 0.00034965 RMS(Int)= 0.55019416 Iteration 48 RMS(Cart)= 0.00034711 RMS(Int)= 0.54443015 Iteration 49 RMS(Cart)= 0.00034604 RMS(Int)= 0.53836292 Iteration 50 RMS(Cart)= 0.00034682 RMS(Int)= 0.53164639 Iteration 51 RMS(Cart)= 0.00035061 RMS(Int)= 0.52298233 Iteration 52 RMS(Cart)= 0.00036245 RMS(Int)= 0.44916366 Iteration 53 RMS(Cart)= 0.00063771 RMS(Int)= 0.66222286 Iteration 54 RMS(Cart)= 0.00935972 RMS(Int)= 0.65758000 Iteration 55 RMS(Cart)= 0.00162548 RMS(Int)= 0.58734330 Iteration 56 RMS(Cart)= 0.00272358 RMS(Int)= 0.53482356 Iteration 57 RMS(Cart)= 0.00169431 RMS(Int)= 0.50795146 Iteration 58 RMS(Cart)= 0.00075047 RMS(Int)= 0.49752017 Iteration 59 RMS(Cart)= 0.00052712 RMS(Int)= 0.49032923 Iteration 60 RMS(Cart)= 0.00045593 RMS(Int)= 0.48408496 Iteration 61 RMS(Cart)= 0.00042221 RMS(Int)= 0.47824571 Iteration 62 RMS(Cart)= 0.00040267 RMS(Int)= 0.47260540 Iteration 63 RMS(Cart)= 0.00039006 RMS(Int)= 0.46705730 Iteration 64 RMS(Cart)= 0.00038148 RMS(Int)= 0.46152912 Iteration 65 RMS(Cart)= 0.00037557 RMS(Int)= 0.45595574 Iteration 66 RMS(Cart)= 0.00037171 RMS(Int)= 0.45025836 Iteration 67 RMS(Cart)= 0.00036974 RMS(Int)= 0.44431051 Iteration 68 RMS(Cart)= 0.00036973 RMS(Int)= 0.43784312 Iteration 69 RMS(Cart)= 0.00037263 RMS(Int)= 0.42999485 Iteration 70 RMS(Cart)= 0.00038200 RMS(Int)= 0.41161677 Iteration 71 RMS(Cart)= 0.00043855 RMS(Int)= 0.69832922 Iteration 72 RMS(Cart)= 0.00632784 RMS(Int)= 0.69563725 Iteration 73 RMS(Cart)= 0.00114105 RMS(Int)= 0.62538131 Iteration 74 RMS(Cart)= 0.00137320 RMS(Int)= 0.60157784 Iteration 75 RMS(Cart)= 0.00062013 RMS(Int)= 0.59234385 Iteration 76 RMS(Cart)= 0.00047156 RMS(Int)= 0.58544485 Iteration 77 RMS(Cart)= 0.00041905 RMS(Int)= 0.57930511 Iteration 78 RMS(Cart)= 0.00039279 RMS(Int)= 0.57350854 Iteration 79 RMS(Cart)= 0.00037714 RMS(Int)= 0.56788407 Iteration 80 RMS(Cart)= 0.00036687 RMS(Int)= 0.56233815 Iteration 81 RMS(Cart)= 0.00035978 RMS(Int)= 0.55680455 Iteration 82 RMS(Cart)= 0.00035484 RMS(Int)= 0.55122149 Iteration 83 RMS(Cart)= 0.00035156 RMS(Int)= 0.54551256 Iteration 84 RMS(Cart)= 0.00034976 RMS(Int)= 0.53955468 Iteration 85 RMS(Cart)= 0.00034970 RMS(Int)= 0.53308688 Iteration 86 RMS(Cart)= 0.00035215 RMS(Int)= 0.52529240 Iteration 87 RMS(Cart)= 0.00036021 RMS(Int)= 0.50849772 Iteration 88 RMS(Cart)= 0.00040497 RMS(Int)= 0.60086748 Iteration 89 RMS(Cart)= 0.00580506 RMS(Int)= 0.59772521 Iteration 90 RMS(Cart)= 0.00099575 RMS(Int)= 0.52732942 Iteration 91 RMS(Cart)= 0.00131636 RMS(Int)= 0.50299693 Iteration 92 RMS(Cart)= 0.00054009 RMS(Int)= 0.49467607 Iteration 93 RMS(Cart)= 0.00043074 RMS(Int)= 0.48814458 Iteration 94 RMS(Cart)= 0.00039198 RMS(Int)= 0.48220120 Iteration 95 RMS(Cart)= 0.00037275 RMS(Int)= 0.47651904 Iteration 96 RMS(Cart)= 0.00036165 RMS(Int)= 0.47095611 Iteration 97 RMS(Cart)= 0.00035482 RMS(Int)= 0.46542718 Iteration 98 RMS(Cart)= 0.00035064 RMS(Int)= 0.45986219 Iteration 99 RMS(Cart)= 0.00034840 RMS(Int)= 0.45418139 Iteration100 RMS(Cart)= 0.00034792 RMS(Int)= 0.44826138 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.40D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00311029 RMS(Int)= 0.02333208 Iteration 2 RMS(Cart)= 0.00027125 RMS(Int)= 0.02309935 Iteration 3 RMS(Cart)= 0.00026548 RMS(Int)= 0.02287119 Iteration 4 RMS(Cart)= 0.00025986 RMS(Int)= 0.02264740 Iteration 5 RMS(Cart)= 0.00025441 RMS(Int)= 0.02242779 Iteration 6 RMS(Cart)= 0.00024910 RMS(Int)= 0.02221212 Iteration 7 RMS(Cart)= 0.00024392 RMS(Int)= 0.02200015 Iteration 8 RMS(Cart)= 0.00023886 RMS(Int)= 0.02179158 Iteration 9 RMS(Cart)= 0.00023390 RMS(Int)= 0.02158606 Iteration 10 RMS(Cart)= 0.00022903 RMS(Int)= 0.02138305 Iteration 11 RMS(Cart)= 0.00022421 RMS(Int)= 0.02118175 Iteration 12 RMS(Cart)= 0.00021941 RMS(Int)= 0.02098070 Iteration 13 RMS(Cart)= 0.00021455 RMS(Int)= 0.02077657 Iteration 14 RMS(Cart)= 0.00020945 RMS(Int)= 0.02055823 Iteration 15 RMS(Cart)= 0.00020350 RMS(Int)= 0.02018590 Iteration 16 RMS(Cart)= 0.00018912 RMS(Int)= 1.10261200 Iteration 17 RMS(Cart)= 0.02444603 RMS(Int)= 1.09599695 Iteration 18 RMS(Cart)= 0.00592051 RMS(Int)= 1.02558072 Iteration 19 RMS(Cart)= 0.00545588 RMS(Int)= 0.95576217 Iteration 20 RMS(Cart)= 0.00501264 RMS(Int)= 0.88689942 Iteration 21 RMS(Cart)= 0.00459406 RMS(Int)= 0.81914898 Iteration 22 RMS(Cart)= 0.00422589 RMS(Int)= 0.75268783 Iteration 23 RMS(Cart)= 0.00388679 RMS(Int)= 0.68803125 Iteration 24 RMS(Cart)= 0.00352472 RMS(Int)= 0.62656253 Iteration 25 RMS(Cart)= 0.00304479 RMS(Int)= 0.57173658 Iteration 26 RMS(Cart)= 0.00229028 RMS(Int)= 0.53086988 Iteration 27 RMS(Cart)= 0.00126258 RMS(Int)= 0.51024362 Iteration 28 RMS(Cart)= 0.00063765 RMS(Int)= 0.50051292 Iteration 29 RMS(Cart)= 0.00046931 RMS(Int)= 0.49339393 Iteration 30 RMS(Cart)= 0.00040818 RMS(Int)= 0.48714676 Iteration 31 RMS(Cart)= 0.00037748 RMS(Int)= 0.48129233 Iteration 32 RMS(Cart)= 0.00035902 RMS(Int)= 0.47563687 Iteration 33 RMS(Cart)= 0.00034673 RMS(Int)= 0.47007725 Iteration 34 RMS(Cart)= 0.00033808 RMS(Int)= 0.46454308 Iteration 35 RMS(Cart)= 0.00033188 RMS(Int)= 0.45897156 Iteration 36 RMS(Cart)= 0.00032754 RMS(Int)= 0.45328833 Iteration 37 RMS(Cart)= 0.00032482 RMS(Int)= 0.44737777 Iteration 38 RMS(Cart)= 0.00032391 RMS(Int)= 0.44100305 Iteration 39 RMS(Cart)= 0.00032529 RMS(Int)= 0.43346296 Iteration 40 RMS(Cart)= 0.00033144 RMS(Int)= 0.41948580 Iteration 41 RMS(Cart)= 0.00036215 RMS(Int)= 0.68853504 Iteration 42 RMS(Cart)= 0.00511820 RMS(Int)= 0.68633257 Iteration 43 RMS(Cart)= 0.00091254 RMS(Int)= 0.61594568 Iteration 44 RMS(Cart)= 0.00101764 RMS(Int)= 0.59548205 Iteration 45 RMS(Cart)= 0.00048895 RMS(Int)= 0.58682618 Iteration 46 RMS(Cart)= 0.00038579 RMS(Int)= 0.58009553 Iteration 47 RMS(Cart)= 0.00034730 RMS(Int)= 0.57402719 Iteration 48 RMS(Cart)= 0.00032756 RMS(Int)= 0.56826444 Iteration 49 RMS(Cart)= 0.00031566 RMS(Int)= 0.56265402 Iteration 50 RMS(Cart)= 0.00030782 RMS(Int)= 0.55710862 Iteration 51 RMS(Cart)= 0.00030245 RMS(Int)= 0.55156335 Iteration 52 RMS(Cart)= 0.00029877 RMS(Int)= 0.54595424 Iteration 53 RMS(Cart)= 0.00029646 RMS(Int)= 0.54019741 Iteration 54 RMS(Cart)= 0.00029539 RMS(Int)= 0.53414972 Iteration 55 RMS(Cart)= 0.00029588 RMS(Int)= 0.52748482 Iteration 56 RMS(Cart)= 0.00029883 RMS(Int)= 0.51902747 Iteration 57 RMS(Cart)= 0.00030812 RMS(Int)= 0.47858176 Iteration 58 RMS(Cart)= 0.00042820 RMS(Int)= 0.63229832 Iteration 59 RMS(Cart)= 0.00626875 RMS(Int)= 0.62808989 Iteration 60 RMS(Cart)= 0.00108649 RMS(Int)= 0.55766745 Iteration 61 RMS(Cart)= 0.00177500 RMS(Int)= 0.51696872 Iteration 62 RMS(Cart)= 0.00073756 RMS(Int)= 0.50395124 Iteration 63 RMS(Cart)= 0.00045093 RMS(Int)= 0.49636524 Iteration 64 RMS(Cart)= 0.00037962 RMS(Int)= 0.48999712 Iteration 65 RMS(Cart)= 0.00034918 RMS(Int)= 0.48410439 Iteration 66 RMS(Cart)= 0.00033256 RMS(Int)= 0.47843700 Iteration 67 RMS(Cart)= 0.00032227 RMS(Int)= 0.47287430 Iteration 68 RMS(Cart)= 0.00031552 RMS(Int)= 0.46733868 Iteration 69 RMS(Cart)= 0.00031105 RMS(Int)= 0.46176300 Iteration 70 RMS(Cart)= 0.00030828 RMS(Int)= 0.45606832 Iteration 71 RMS(Cart)= 0.00030702 RMS(Int)= 0.45013047 Iteration 72 RMS(Cart)= 0.00030749 RMS(Int)= 0.44368839 Iteration 73 RMS(Cart)= 0.00031028 RMS(Int)= 0.43592512 Iteration 74 RMS(Cart)= 0.00031832 RMS(Int)= 0.41899926 Iteration 75 RMS(Cart)= 0.00036118 RMS(Int)= 0.69034371 Iteration 76 RMS(Cart)= 0.00518615 RMS(Int)= 0.68766883 Iteration 77 RMS(Cart)= 0.00093113 RMS(Int)= 0.61731305 Iteration 78 RMS(Cart)= 0.00105912 RMS(Int)= 0.59592958 Iteration 79 RMS(Cart)= 0.00049910 RMS(Int)= 0.58712060 Iteration 80 RMS(Cart)= 0.00039000 RMS(Int)= 0.58034268 Iteration 81 RMS(Cart)= 0.00034989 RMS(Int)= 0.57425288 Iteration 82 RMS(Cart)= 0.00032945 RMS(Int)= 0.56847896 Iteration 83 RMS(Cart)= 0.00031716 RMS(Int)= 0.56286291 Iteration 84 RMS(Cart)= 0.00030908 RMS(Int)= 0.55731571 Iteration 85 RMS(Cart)= 0.00030352 RMS(Int)= 0.55177213 Iteration 86 RMS(Cart)= 0.00029970 RMS(Int)= 0.54616878 Iteration 87 RMS(Cart)= 0.00029725 RMS(Int)= 0.54042388 Iteration 88 RMS(Cart)= 0.00029605 RMS(Int)= 0.53439999 Iteration 89 RMS(Cart)= 0.00029639 RMS(Int)= 0.52778990 Iteration 90 RMS(Cart)= 0.00029909 RMS(Int)= 0.51953070 Iteration 91 RMS(Cart)= 0.00030765 RMS(Int)= 0.49114241 Iteration 92 RMS(Cart)= 0.00038603 RMS(Int)= 0.61938589 Iteration 93 RMS(Cart)= 0.00562898 RMS(Int)= 0.61547175 Iteration 94 RMS(Cart)= 0.00097396 RMS(Int)= 0.54502523 Iteration 95 RMS(Cart)= 0.00149212 RMS(Int)= 0.51133531 Iteration 96 RMS(Cart)= 0.00056798 RMS(Int)= 0.50128798 Iteration 97 RMS(Cart)= 0.00040561 RMS(Int)= 0.49430117 Iteration 98 RMS(Cart)= 0.00035674 RMS(Int)= 0.48816031 Iteration 99 RMS(Cart)= 0.00033399 RMS(Int)= 0.48237678 Iteration100 RMS(Cart)= 0.00032109 RMS(Int)= 0.47676342 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.31D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00267710 RMS(Int)= 0.01994297 Iteration 2 RMS(Cart)= 0.00019278 RMS(Int)= 0.01978066 Iteration 3 RMS(Cart)= 0.00018948 RMS(Int)= 0.01962105 Iteration 4 RMS(Cart)= 0.00018627 RMS(Int)= 0.01946406 Iteration 5 RMS(Cart)= 0.00018313 RMS(Int)= 0.01930961 Iteration 6 RMS(Cart)= 0.00018007 RMS(Int)= 0.01915765 Iteration 7 RMS(Cart)= 0.00017708 RMS(Int)= 0.01900808 Iteration 8 RMS(Cart)= 0.00017416 RMS(Int)= 0.01886086 Iteration 9 RMS(Cart)= 0.00017131 RMS(Int)= 0.01871589 Iteration 10 RMS(Cart)= 0.00016852 RMS(Int)= 0.01857312 Iteration 11 RMS(Cart)= 0.00016579 RMS(Int)= 0.01843248 Iteration 12 RMS(Cart)= 0.00016312 RMS(Int)= 0.01829388 Iteration 13 RMS(Cart)= 0.00016050 RMS(Int)= 0.01815725 Iteration 14 RMS(Cart)= 0.00015794 RMS(Int)= 0.01802250 Iteration 15 RMS(Cart)= 0.00015542 RMS(Int)= 0.01788954 Iteration 16 RMS(Cart)= 0.00015295 RMS(Int)= 0.01775826 Iteration 17 RMS(Cart)= 0.00015052 RMS(Int)= 0.01762852 Iteration 18 RMS(Cart)= 0.00014812 RMS(Int)= 0.01750014 Iteration 19 RMS(Cart)= 0.00014575 RMS(Int)= 0.01737287 Iteration 20 RMS(Cart)= 0.00014339 RMS(Int)= 0.01724631 Iteration 21 RMS(Cart)= 0.00014102 RMS(Int)= 0.01711977 Iteration 22 RMS(Cart)= 0.00013862 RMS(Int)= 0.01699178 Iteration 23 RMS(Cart)= 0.00013612 RMS(Int)= 0.01685816 Iteration 24 RMS(Cart)= 0.00013333 RMS(Int)= 0.01669420 Iteration 25 RMS(Cart)= 0.00012913 RMS(Int)= 1.10386469 Iteration 26 RMS(Cart)= 0.02022252 RMS(Int)= 1.09855430 Iteration 27 RMS(Cart)= 0.00486953 RMS(Int)= 1.02804802 Iteration 28 RMS(Cart)= 0.00450153 RMS(Int)= 0.95807807 Iteration 29 RMS(Cart)= 0.00413544 RMS(Int)= 0.88904069 Iteration 30 RMS(Cart)= 0.00379079 RMS(Int)= 0.82113088 Iteration 31 RMS(Cart)= 0.00348669 RMS(Int)= 0.75455873 Iteration 32 RMS(Cart)= 0.00320444 RMS(Int)= 0.68988064 Iteration 33 RMS(Cart)= 0.00289973 RMS(Int)= 0.62855560 Iteration 34 RMS(Cart)= 0.00249189 RMS(Int)= 0.57419398 Iteration 35 RMS(Cart)= 0.00185224 RMS(Int)= 0.53427680 Iteration 36 RMS(Cart)= 0.00100431 RMS(Int)= 0.51450490 Iteration 37 RMS(Cart)= 0.00051614 RMS(Int)= 0.50496991 Iteration 38 RMS(Cart)= 0.00038468 RMS(Int)= 0.49789646 Iteration 39 RMS(Cart)= 0.00033591 RMS(Int)= 0.49166241 Iteration 40 RMS(Cart)= 0.00031112 RMS(Int)= 0.48581040 Iteration 41 RMS(Cart)= 0.00029611 RMS(Int)= 0.48015266 Iteration 42 RMS(Cart)= 0.00028607 RMS(Int)= 0.47458807 Iteration 43 RMS(Cart)= 0.00027899 RMS(Int)= 0.46904686 Iteration 44 RMS(Cart)= 0.00027390 RMS(Int)= 0.46346603 Iteration 45 RMS(Cart)= 0.00027034 RMS(Int)= 0.45777010 Iteration 46 RMS(Cart)= 0.00026811 RMS(Int)= 0.45184045 Iteration 47 RMS(Cart)= 0.00026739 RMS(Int)= 0.44543114 Iteration 48 RMS(Cart)= 0.00026859 RMS(Int)= 0.43779869 Iteration 49 RMS(Cart)= 0.00027390 RMS(Int)= 0.42287176 Iteration 50 RMS(Cart)= 0.00030213 RMS(Int)= 0.68547689 Iteration 51 RMS(Cart)= 0.00429901 RMS(Int)= 0.68300982 Iteration 52 RMS(Cart)= 0.00076882 RMS(Int)= 0.61256368 Iteration 53 RMS(Cart)= 0.00088051 RMS(Int)= 0.59096255 Iteration 54 RMS(Cart)= 0.00041360 RMS(Int)= 0.58210898 Iteration 55 RMS(Cart)= 0.00032256 RMS(Int)= 0.57531205 Iteration 56 RMS(Cart)= 0.00028917 RMS(Int)= 0.56921020 Iteration 57 RMS(Cart)= 0.00027218 RMS(Int)= 0.56342724 Iteration 58 RMS(Cart)= 0.00026197 RMS(Int)= 0.55780385 Iteration 59 RMS(Cart)= 0.00025525 RMS(Int)= 0.55225045 Iteration 60 RMS(Cart)= 0.00025063 RMS(Int)= 0.54670148 Iteration 61 RMS(Cart)= 0.00024745 RMS(Int)= 0.54109334 Iteration 62 RMS(Cart)= 0.00024541 RMS(Int)= 0.53534408 Iteration 63 RMS(Cart)= 0.00024444 RMS(Int)= 0.52931578 Iteration 64 RMS(Cart)= 0.00024466 RMS(Int)= 0.52270103 Iteration 65 RMS(Cart)= 0.00024688 RMS(Int)= 0.51443381 Iteration 66 RMS(Cart)= 0.00025394 RMS(Int)= 0.48584951 Iteration 67 RMS(Cart)= 0.00031915 RMS(Int)= 0.62449343 Iteration 68 RMS(Cart)= 0.00465451 RMS(Int)= 0.62057306 Iteration 69 RMS(Cart)= 0.00080533 RMS(Int)= 0.55004852 Iteration 70 RMS(Cart)= 0.00123402 RMS(Int)= 0.51625143 Iteration 71 RMS(Cart)= 0.00047074 RMS(Int)= 0.50615232 Iteration 72 RMS(Cart)= 0.00033552 RMS(Int)= 0.49914482 Iteration 73 RMS(Cart)= 0.00029488 RMS(Int)= 0.49299092 Iteration 74 RMS(Cart)= 0.00027597 RMS(Int)= 0.48719745 Iteration 75 RMS(Cart)= 0.00026524 RMS(Int)= 0.48157594 Iteration 76 RMS(Cart)= 0.00025853 RMS(Int)= 0.47602583 Iteration 77 RMS(Cart)= 0.00025418 RMS(Int)= 0.47047507 Iteration 78 RMS(Cart)= 0.00025143 RMS(Int)= 0.46485312 Iteration 79 RMS(Cart)= 0.00024997 RMS(Int)= 0.45906603 Iteration 80 RMS(Cart)= 0.00024978 RMS(Int)= 0.45294655 Iteration 81 RMS(Cart)= 0.00025109 RMS(Int)= 0.44608659 Iteration 82 RMS(Cart)= 0.00025498 RMS(Int)= 0.43674614 Iteration 83 RMS(Cart)= 0.00026671 RMS(Int)= 0.63716270 Iteration 84 RMS(Cart)= 0.00208600 RMS(Int)= 0.63635937 Iteration 85 RMS(Cart)= 0.00035369 RMS(Int)= 0.56577236 Iteration 86 RMS(Cart)= 0.00024083 RMS(Int)= 0.56014928 Iteration 87 RMS(Cart)= 0.00023598 RMS(Int)= 0.55459722 Iteration 88 RMS(Cart)= 0.00023290 RMS(Int)= 0.54904468 Iteration 89 RMS(Cart)= 0.00023119 RMS(Int)= 0.54342281 Iteration 90 RMS(Cart)= 0.00023048 RMS(Int)= 0.53764094 Iteration 91 RMS(Cart)= 0.00023079 RMS(Int)= 0.53154033 Iteration 92 RMS(Cart)= 0.00023225 RMS(Int)= 0.52474443 Iteration 93 RMS(Cart)= 0.00023594 RMS(Int)= 0.51574893 Iteration 94 RMS(Cart)= 0.00024594 RMS(Int)= 0.41415080 Iteration 95 RMS(Cart)= 0.00000170 RMS(Int)= 0.35324580 Iteration 96 RMS(Cart)= 0.00000050 RMS(Int)= 0.34594713 ITry= 5 IFail=0 DXMaxC= 1.47D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.98D-06 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15449 -0.01015 0.00199 -0.01124 -0.00475 3.14973 R2 3.25597 0.00313 0.00247 -0.00722 -0.00186 3.25411 R3 3.25597 0.00313 0.00247 -0.00722 -0.00186 3.25411 A1 1.57211 -0.00061 0.00037 -0.00926 -0.00132 1.57079 A2 1.57211 -0.00061 0.00037 -0.00927 -0.00132 1.57079 A3 3.14423 -0.00123 0.00073 -0.01853 -0.00264 3.14159 A4 3.15484 -0.00615 -0.00229 -0.08773 -0.01325 3.14160 D1 -1.76713 0.00024 -0.01625 0.07823 0.99726 -0.76987 Item Value Threshold Converged? Maximum Force 0.010152 0.000450 NO RMS Force 0.004512 0.000300 NO Maximum Displacement 0.014656 0.001800 NO RMS Displacement 0.006834 0.001200 NO Predicted change in Energy=-2.118311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.664035 1.775101 1.290000 2 9 0 -0.997292 1.784039 1.290000 3 9 0 -2.664030 1.775097 -0.431999 4 9 0 -2.664030 1.775097 3.011999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.666767 0.000000 3 F 1.721999 2.396535 0.000000 4 F 1.721999 2.396535 3.443998 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.237301 0.244790 0.000000 2 9 0 -0.922839 -0.951950 0.000000 3 9 0 0.237301 0.244784 1.721999 4 9 0 0.237301 0.244784 -1.721999 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0684399 4.4854317 3.2700606 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.8274855422 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= 4.80D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.877396 0.000000 0.000000 -0.479766 Ang= -57.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.464125391 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 -0.002762152 -0.000013349 0.000000000 2 9 -0.008977883 -0.000051204 0.000000000 3 9 0.005870017 0.000032276 -0.003566808 4 9 0.005870017 0.000032276 0.003566808 ------------------------------------------------------------------- Cartesian Forces: Max 0.008977883 RMS 0.003900803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008978028 RMS 0.005652609 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 4 5 6 7 DE= -1.03D-04 DEPred=-2.12D-02 R= 4.84D-03 Trust test= 4.84D-03 RLast= 9.97D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.78527 R2 -0.60225 1.47813 R3 -0.60225 -0.77986 1.47813 A1 -0.00500 0.00894 0.00894 0.26664 A2 -0.00517 0.00865 0.00865 0.01657 0.26651 A3 0.02168 0.03027 0.03027 0.07130 0.07112 A4 -0.00962 -0.03788 -0.03788 -0.13295 -0.13257 D1 0.00500 -0.00240 -0.00240 0.00212 0.00212 A3 A4 D1 A3 0.20320 A4 -0.26532 0.59474 D1 0.00404 -0.00712 0.00018 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.22254 0.25000 0.75387 2.25236 Eigenvalues --- 2.25800 RFO step: Lambda=-2.07684881D-04 EMin= 6.16008593D-05 Quartic linear search produced a step of -0.25442. Iteration 1 RMS(Cart)= 0.00292417 RMS(Int)= 0.00991959 SLEqS3 Cycle: 31 Max:0.139545E-02 RMS: 584.083 Conv:0.139200E-02 Iteration 2 RMS(Cart)= 0.00861242 RMS(Int)= 0.00670525 Iteration 3 RMS(Cart)= 0.00030536 RMS(Int)= 0.00242099 Iteration 4 RMS(Cart)= 0.00005436 RMS(Int)= 0.00242066 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00242066 ClnCor: largest displacement from symmetrization is 1.89D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14973 -0.00898 0.00121 -0.00266 -0.00145 3.14828 R2 3.25411 0.00357 0.00047 0.00547 0.00595 3.26006 R3 3.25411 0.00357 0.00047 0.00547 0.00595 3.26006 A1 1.57079 -0.00391 0.00034 -0.00552 -0.00645 1.56435 A2 1.57079 -0.00391 0.00034 -0.00554 -0.00645 1.56435 A3 3.14159 -0.00783 0.00067 -0.01105 -0.01290 3.12869 A4 3.14160 0.00759 0.00337 0.01071 0.00797 3.14957 D1 -0.76987 0.00000 -0.25372 0.47020 0.21620 -0.55367 Item Value Threshold Converged? Maximum Force 0.008978 0.000450 NO RMS Force 0.005653 0.000300 NO Maximum Displacement 0.011594 0.001800 NO RMS Displacement 0.009046 0.001200 NO Predicted change in Energy=-1.722534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.669420 1.779676 1.290000 2 9 0 -1.003427 1.784005 1.290000 3 9 0 -2.658274 1.772826 -0.435097 4 9 0 -2.658274 1.772826 3.015097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.665999 0.000000 3 F 1.725147 2.390524 0.000000 4 F 1.725147 2.390524 3.450195 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.179179 0.295215 0.000000 2 9 0 -0.696809 -1.121894 0.000000 3 9 0 0.179179 0.282133 1.725097 4 9 0 0.179179 0.282133 -1.725097 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1630434 4.4693009 3.2683854 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.7459022617 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= 4.85D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994277 0.000000 0.000000 -0.106837 Ang= -12.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.464400725 A.U. after 10 cycles NFock= 10 Conv=0.16D-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 -0.001751888 -0.000908878 0.000000000 2 9 -0.008644135 -0.000059611 0.000000000 3 9 0.005198011 0.000484245 -0.001996520 4 9 0.005198011 0.000484245 0.001996520 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644135 RMS 0.003429038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008644227 RMS 0.005218647 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 4 7 8 DE= -2.75D-04 DEPred=-1.72D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.2000D+00 6.5127D-01 Trust test= 1.60D+00 RLast= 2.17D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40069 R2 0.25091 -1.17180 R3 0.25091 -3.42980 -1.17180 A1 -0.00287 -0.44903 -0.44903 0.10780 A2 -0.00294 -0.44984 -0.44984 -0.14233 0.10755 A3 0.11442 -0.94235 -0.94235 -0.21638 -0.21668 A4 1.10170 -3.89925 -3.89925 -0.77333 -0.77445 D1 -0.03990 0.19613 0.19613 0.04073 0.04080 A3 A4 D1 A3 -0.33363 A4 -1.62144 -5.56066 D1 0.08253 0.29498 -0.01514 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -4.88761 0.00004 0.17014 0.25000 1.51794 Eigenvalues --- 2.25800 RFO step: Lambda=-4.88761573D+00 EMin=-4.88760869D+00 I= 1 Eig= -4.89D+00 Dot1= 3.52D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.52D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.75D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11852686 RMS(Int)= 0.10751738 Iteration 2 RMS(Cart)= 0.09982447 RMS(Int)= 0.00633684 Iteration 3 RMS(Cart)= 0.00548301 RMS(Int)= 0.00186155 Iteration 4 RMS(Cart)= 0.00001809 RMS(Int)= 0.00186145 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00186145 ClnCor: largest displacement from symmetrization is 1.69D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14828 -0.00864 0.00000 -0.04178 -0.04178 3.10650 R2 3.26006 0.00203 0.00000 0.41208 0.41204 3.67209 R3 3.26006 0.00203 0.00000 0.41208 0.41204 3.67209 A1 1.56435 -0.00423 0.00000 -0.04680 -0.04570 1.51865 A2 1.56435 -0.00423 0.00000 -0.04662 -0.04570 1.51865 A3 3.12869 -0.00847 0.00000 -0.09342 -0.09139 3.03730 A4 3.14957 0.00523 0.00000 0.05857 0.06313 3.21270 D1 -0.55367 0.00012 0.00000 -0.04600 -0.04513 -0.59880 Item Value Threshold Converged? Maximum Force 0.008644 0.000450 NO RMS Force 0.005219 0.000300 NO Maximum Displacement 0.404820 0.001800 NO RMS Displacement 0.216250 0.001200 NO Predicted change in Energy=-9.009271D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.708007 1.822659 1.290000 2 9 0 -1.064571 1.784032 1.290000 3 9 0 -2.608371 1.751322 -0.649319 4 9 0 -2.608371 1.751322 3.229319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.643889 0.000000 3 F 1.943186 2.478981 0.000000 4 F 1.943186 2.478981 3.878638 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.189271 0.328053 0.000000 2 9 0 -0.736053 -1.030678 0.000000 3 9 0 0.189271 0.205511 1.939319 4 9 0 0.189271 0.205511 -1.939319 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1419399 3.5342089 2.7880241 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 178.2154181858 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= 7.08D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 0.000000 0.000000 0.032153 Ang= 3.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.440702804 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0049 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 0.013949749 -0.008363324 0.000000000 2 9 -0.007165462 -0.000046220 0.000000000 3 9 -0.003392144 0.004204772 0.048420977 4 9 -0.003392144 0.004204772 -0.048420977 ------------------------------------------------------------------- Cartesian Forces: Max 0.048420977 RMS 0.020541507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048652904 RMS 0.024576838 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 9 8 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.48671 R2 0.01394 1.19140 R3 0.01394 -1.06660 1.19140 A1 -0.04641 -0.00452 -0.00452 0.19744 A2 -0.04655 -0.00450 -0.00450 -0.05253 0.19750 A3 0.02520 -0.00874 -0.00874 -0.02800 -0.02799 A4 0.73277 -0.02116 -0.02116 -0.01094 -0.01077 D1 -0.02091 0.00070 0.00070 0.00244 0.00243 A3 A4 D1 A3 0.06172 A4 -0.02873 0.82174 D1 0.00252 -0.02618 0.00102 ITU= 0 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95410. Iteration 1 RMS(Cart)= 0.03368658 RMS(Int)= 0.17211476 Iteration 2 RMS(Cart)= 0.06863198 RMS(Int)= 0.10807184 Iteration 3 RMS(Cart)= 0.10008024 RMS(Int)= 0.01178977 Iteration 4 RMS(Cart)= 0.00859431 RMS(Int)= 0.00044027 Iteration 5 RMS(Cart)= 0.00001354 RMS(Int)= 0.00008059 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008059 ClnCor: largest displacement from symmetrization is 7.47D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10650 -0.00716 0.03986 0.00000 0.03986 3.14636 R2 3.67209 -0.04865 -0.39312 0.00000 -0.39312 3.27897 R3 3.67209 -0.04865 -0.39312 0.00000 -0.39312 3.27897 A1 1.51865 0.00241 0.04360 0.00000 0.04356 1.56221 A2 1.51865 0.00238 0.04360 0.00000 0.04356 1.56221 A3 3.03730 0.00479 0.08720 0.00000 0.08711 3.12441 A4 3.21270 -0.00339 -0.06023 0.00000 -0.06044 3.15226 D1 -0.59880 0.00083 0.04306 0.00000 0.04305 -0.55575 Item Value Threshold Converged? Maximum Force 0.048653 0.000450 NO RMS Force 0.024577 0.000300 NO Maximum Displacement 0.385982 0.001800 NO RMS Displacement 0.206318 0.001200 NO Predicted change in Energy=-4.990676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.671036 1.781215 1.290000 2 9 0 -1.006055 1.784149 1.290000 3 9 0 -2.656115 1.771985 -0.445066 4 9 0 -2.656115 1.771985 3.025066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.664984 0.000000 3 F 1.735155 2.394432 0.000000 4 F 1.735155 2.394432 3.470132 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.179670 0.296492 0.000000 2 9 0 -0.698717 -1.117936 0.000000 3 9 0 0.179670 0.278948 1.735066 4 9 0 0.179670 0.278948 -1.735066 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2060641 4.4180651 3.2439760 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.1042482844 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= 4.95D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001407 Ang= 0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.000000 0.000000 -0.030741 Ang= -3.52 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.464479303 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 -0.000798933 -0.001218801 0.000000000 2 9 -0.008680913 -0.000067099 0.000000000 3 9 0.004739923 0.000642950 0.002174248 4 9 0.004739923 0.000642950 -0.002174248 ------------------------------------------------------------------- Cartesian Forces: Max 0.008680913 RMS 0.003325429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008680971 RMS 0.004916947 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 9 8 10 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.62221 R2 0.00213 1.23918 R3 0.00213 -1.01882 1.23918 A1 -0.01400 -0.00491 -0.00491 0.20088 A2 -0.01415 -0.00493 -0.00493 -0.04910 0.20091 A3 0.02916 -0.01151 -0.01151 -0.01982 -0.01983 A4 0.43964 -0.02490 -0.02490 -0.01067 -0.01046 D1 -0.01410 0.00081 0.00081 0.00282 0.00282 A3 A4 D1 A3 0.07665 A4 -0.04633 0.74397 D1 0.00362 -0.02522 0.00105 ITU= 0 0 1 -1 1 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.17210 0.22037 0.25000 0.70171 Eigenvalues --- 2.25800 RFO step: Lambda=-1.55861395D-03 EMin= 6.46890833D-05 Quartic linear search produced a step of -0.01881. Iteration 1 RMS(Cart)= 0.05847314 RMS(Int)= 0.18282345 Iteration 2 RMS(Cart)= 0.01164604 RMS(Int)= 0.11300952 Iteration 3 RMS(Cart)= 0.01093999 RMS(Int)= 0.04593811 Iteration 4 RMS(Cart)= 0.00686676 RMS(Int)= 0.01831699 Iteration 5 RMS(Cart)= 0.00250515 RMS(Int)= 0.01821813 Iteration 6 RMS(Cart)= 0.00001582 RMS(Int)= 0.01821799 Iteration 7 RMS(Cart)= 0.00000390 RMS(Int)= 0.01821799 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.01821799 ClnCor: largest displacement from symmetrization is 4.57D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14636 -0.00868 0.00004 -0.02731 -0.02727 3.11909 R2 3.27897 -0.00214 -0.00036 -0.01298 -0.01332 3.26564 R3 3.27897 -0.00214 -0.00036 -0.01298 -0.01332 3.26564 A1 1.56221 -0.00380 0.00004 -0.04319 -0.04309 1.51911 A2 1.56221 -0.00380 0.00004 -0.04323 -0.04309 1.51911 A3 3.12441 -0.00760 0.00008 -0.08642 -0.08619 3.03823 A4 3.15226 0.00472 -0.00005 0.04021 -0.01109 3.14117 D1 -0.55575 0.00016 0.00004 0.56510 0.55984 0.00409 Item Value Threshold Converged? Maximum Force 0.008681 0.000450 NO RMS Force 0.004917 0.000300 NO Maximum Displacement 0.090726 0.001800 NO RMS Displacement 0.055913 0.001200 NO Predicted change in Energy=-2.940184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.704606 1.775398 1.290000 2 9 0 -1.054065 1.781727 1.290000 3 9 0 -2.615335 1.776105 -0.435797 4 9 0 -2.615335 1.776105 3.015797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.650553 0.000000 3 F 1.728105 2.327224 0.000000 4 F 1.728105 2.327224 3.451595 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001379 0.374131 0.000000 2 9 0 0.005361 -1.276408 0.000000 3 9 0 -0.001379 0.284858 1.725797 4 9 0 -0.001379 0.284858 -1.725797 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9817760 4.4657102 3.3227051 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.0103836886 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= 5.05D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960720 0.000000 0.000000 -0.277518 Ang= -32.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.465315026 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000067835 0.000045247 0.000000000 2 9 0.000520668 0.000004779 0.000000000 3 9 -0.000226417 -0.000025013 -0.000190038 4 9 -0.000226417 -0.000025013 0.000190038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520668 RMS 0.000194460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520683 RMS 0.000302280 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 8 10 11 DE= -8.36D-04 DEPred=-2.94D-04 R= 2.84D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 1.2000D+00 1.7123D+00 Trust test= 2.84D+00 RLast= 5.71D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19581 R2 0.01623 1.27111 R3 0.01623 -0.98688 1.27111 A1 -0.02913 -0.00083 -0.00083 0.21037 A2 -0.02927 -0.00087 -0.00087 -0.03962 0.21039 A3 0.03011 -0.01243 -0.01243 0.00391 0.00390 A4 0.00155 0.01610 0.01610 -0.07644 -0.07624 D1 -0.00595 0.00169 0.00169 0.00353 0.00352 A3 A4 D1 A3 0.12972 A4 -0.14250 0.39724 D1 0.00413 -0.01656 0.00094 ITU= 1 0 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.14979 0.19070 0.25000 0.29138 Eigenvalues --- 2.25800 RFO step: Lambda=-1.06832379D-06 EMin= 4.12036515D-03 Quartic linear search produced a step of -0.03080. Iteration 1 RMS(Cart)= 0.00268895 RMS(Int)= 0.00049696 Iteration 2 RMS(Cart)= 0.00009686 RMS(Int)= 0.00049217 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049217 ClnCor: largest displacement from symmetrization is 1.00D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11909 0.00052 0.00084 0.00125 0.00209 3.12118 R2 3.26564 0.00018 0.00041 0.00035 0.00076 3.26641 R3 3.26564 0.00018 0.00041 0.00035 0.00076 3.26641 A1 1.51911 0.00026 0.00133 0.00061 0.00194 1.52106 A2 1.51911 0.00026 0.00133 0.00061 0.00194 1.52106 A3 3.03823 0.00051 0.00265 0.00123 0.00389 3.04212 A4 3.14117 0.00000 0.00034 -0.00039 0.00134 3.14251 D1 0.00409 -0.00001 -0.01724 0.00384 -0.01327 -0.00918 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.004718 0.001800 NO RMS Displacement 0.002782 0.001200 NO Predicted change in Energy=-2.840024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.703217 1.776182 1.290000 2 9 0 -1.051568 1.781780 1.290000 3 9 0 -2.617278 1.775686 -0.436371 4 9 0 -2.617278 1.775686 3.016371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651658 0.000000 3 F 1.728509 2.330631 0.000000 4 F 1.728509 2.330631 3.452743 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003097 0.372982 0.000000 2 9 0 -0.012044 -1.278606 0.000000 3 9 0 0.003097 0.287042 1.726371 4 9 0 0.003097 0.287042 -1.726371 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9395934 4.4627396 3.3182933 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8976779415 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= 5.04D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 0.006785 Ang= 0.78 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.465316734 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000092280 -0.000098286 0.000000000 2 9 -0.000163762 -0.000006742 0.000000000 3 9 0.000035741 0.000052514 -0.000001610 4 9 0.000035741 0.000052514 0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163762 RMS 0.000066530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163784 RMS 0.000067088 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 8 10 11 12 DE= -1.71D-06 DEPred=-2.84D-06 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 2.0182D+00 4.3061D-02 Trust test= 6.01D-01 RLast= 1.44D-02 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20265 R2 0.01941 1.25749 R3 0.01941 -1.00051 1.25749 A1 -0.01612 -0.00589 -0.00589 0.22170 A2 -0.01627 -0.00593 -0.00593 -0.02829 0.22173 A3 0.04790 -0.03008 -0.03008 0.02489 0.02490 A4 0.02009 0.07213 0.07213 -0.07560 -0.07546 D1 -0.00616 0.00140 0.00140 0.00255 0.00255 A3 A4 D1 A3 0.16712 A4 -0.13577 0.36015 D1 0.00215 -0.01452 0.00097 ITU= 1 1 0 0 1 -1 1 1 1 Eigenvalues --- 0.00455 0.15853 0.23046 0.25000 0.28508 Eigenvalues --- 2.25800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-8.00371449D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81492 0.18508 Iteration 1 RMS(Cart)= 0.00051402 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 ClnCor: largest displacement from symmetrization is 5.34D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12118 -0.00016 -0.00039 -0.00018 -0.00057 3.12061 R2 3.26641 0.00000 -0.00014 0.00020 0.00006 3.26647 R3 3.26641 0.00000 -0.00014 0.00020 0.00006 3.26647 A1 1.52106 -0.00004 -0.00036 0.00005 -0.00031 1.52075 A2 1.52106 -0.00004 -0.00036 0.00005 -0.00031 1.52075 A3 3.04212 -0.00008 -0.00072 0.00010 -0.00062 3.04150 A4 3.14251 0.00000 -0.00025 -0.00014 -0.00038 3.14212 D1 -0.00918 0.00002 0.00246 0.00141 0.00387 -0.00531 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.151821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6517 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.7285 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7285 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.1502 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1502 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.3005 -DE/DX = -0.0001 ! ! A4 L(3,1,4,2,-2) 180.0523 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -0.5259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.703217 1.776182 1.290000 2 9 0 -1.051568 1.781780 1.290000 3 9 0 -2.617278 1.775686 -0.436371 4 9 0 -2.617278 1.775686 3.016371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651658 0.000000 3 F 1.728509 2.330631 0.000000 4 F 1.728509 2.330631 3.452743 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003097 0.372982 0.000000 2 9 0 -0.012044 -1.278606 0.000000 3 9 0 0.003097 0.287042 1.726371 4 9 0 0.003097 0.287042 -1.726371 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9395934 4.4627396 3.3182933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79316 -24.77821 -24.69691 -24.69691 -9.68446 Alpha occ. eigenvalues -- -7.45028 -7.44825 -7.43166 -1.28152 -1.17372 Alpha occ. eigenvalues -- -1.17144 -0.89009 -0.59471 -0.58889 -0.53814 Alpha occ. eigenvalues -- -0.47541 -0.43668 -0.41266 -0.40895 -0.39205 Alpha occ. eigenvalues -- -0.37435 -0.33457 Alpha virt. eigenvalues -- -0.15094 -0.05193 0.28395 0.34770 0.38098 Alpha virt. eigenvalues -- 0.39104 0.59816 0.64046 0.65987 0.77360 Alpha virt. eigenvalues -- 0.80444 1.06254 1.12227 1.12579 1.16594 Alpha virt. eigenvalues -- 1.20772 1.23710 1.24938 1.25827 1.36159 Alpha virt. eigenvalues -- 1.47544 1.54908 1.78134 1.78314 1.78351 Alpha virt. eigenvalues -- 1.81980 1.82402 1.84521 1.84895 1.87462 Alpha virt. eigenvalues -- 1.89360 1.92742 1.94230 1.94953 1.99826 Alpha virt. eigenvalues -- 2.21569 2.32028 2.60812 3.64110 3.80960 Alpha virt. eigenvalues -- 4.20986 4.30363 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79316 -24.77821 -24.69691 -24.69691 -9.68446 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 -0.00011 4 2PY -0.00008 0.00011 0.00001 0.00000 -0.01150 5 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 8 3PY 0.00001 -0.00028 -0.00004 0.00000 -0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 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 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00758 0.00067 0.00025 0.00000 -0.01444 16 5ZZ 0.00757 0.00020 0.00082 0.00000 -0.01404 17 5XY 0.00000 0.00001 0.00000 0.00000 0.00002 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 0.01957 0.00016 0.00000 -0.00021 22 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 2PY 0.00004 0.00062 0.00003 0.00000 0.00009 24 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 25 3S -0.00006 0.01507 -0.00031 0.00000 0.00124 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 27 3PY 0.00004 -0.00008 -0.00008 0.00000 -0.00139 28 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 29 4XX 0.00005 -0.00799 0.00015 0.00000 -0.00004 30 4YY -0.00007 -0.00816 0.00008 0.00000 -0.00136 31 4ZZ 0.00005 -0.00798 0.00000 0.00000 -0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00003 0.00002 0.00000 0.00002 39 2PZ -0.00005 -0.00002 -0.00034 -0.00025 -0.00011 40 3S -0.00013 -0.00006 0.01020 0.01223 0.00117 41 3PX 0.00000 0.00000 0.00000 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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 O O O O O Eigenvalues -- -7.45028 -7.44825 -7.43166 -1.28152 -1.17372 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01997 2 2S 0.00000 0.01263 0.00001 -0.14082 -0.08828 3 2PX 0.00000 0.00882 0.99166 0.00043 -0.00021 4 2PY 0.00000 0.99073 -0.00883 0.04748 -0.02038 5 2PZ 0.99067 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28351 0.18010 7 3PX 0.00000 0.00026 0.02632 -0.00093 0.00044 8 3PY 0.00000 0.02954 -0.00023 -0.10299 0.04287 9 3PZ 0.03012 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04025 0.04222 11 4PX 0.00000 -0.00006 -0.00687 0.00006 0.00002 12 4PY 0.00000 -0.00629 0.00006 0.00736 0.00253 13 4PZ -0.00622 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00086 -0.00001 -0.02116 -0.01104 15 5YY 0.00000 -0.00271 0.00001 0.02136 -0.02845 16 5ZZ 0.00000 0.00076 0.00000 -0.00159 0.03631 17 5XY 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3PZ 0.00000 -0.00475 -0.00361 -0.00001 -0.00015 59 4XX 0.00000 -0.00001 -0.00005 0.00000 0.00000 60 4YY 0.00000 -0.00002 0.00006 0.00000 0.00000 61 4ZZ 0.00000 -0.00022 -0.00027 0.00000 0.00000 62 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00001 0.00029 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00032 32 4XY 0.00000 0.00152 33 4XZ 0.00000 0.00000 0.00004 34 4YZ 0.00000 0.00000 0.00000 0.00162 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00001 0.00000 0.00000 -0.00003 -0.04133 41 3PX 0.00000 -0.00002 0.00004 0.00000 0.00000 42 3PY 0.00021 0.00000 0.00000 0.00029 0.00000 43 3PZ 0.00011 0.00000 0.00000 0.00009 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00056 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 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 -0.00003 0.00000 56 3PX 0.00000 -0.00002 0.00004 0.00000 0.00000 57 3PY 0.00021 0.00000 0.00000 0.00029 0.00000 58 3PZ 0.00011 0.00000 0.00000 0.00009 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 0.55164 37 2PX 0.00000 0.88668 38 2PY 0.00000 0.00000 0.84663 39 2PZ 0.00000 0.00000 0.00000 0.63638 40 3S 0.45237 0.00000 0.00000 0.00000 0.66095 41 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30311 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.22869 0.00000 44 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 45 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 46 4ZZ 0.00780 0.00000 0.00000 0.00000 0.00962 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 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00001 0.00011 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 0.46617 42 3PY 0.00000 0.43577 43 3PZ 0.00000 0.00000 0.33208 44 4XX 0.00000 0.00000 0.00000 0.00033 45 4YY 0.00000 0.00000 0.00000 0.00010 0.00036 46 4ZZ 0.00000 0.00000 0.00000 0.00007 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 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 3S 0.00000 0.00000 0.00011 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00088 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 0.00419 47 4XY 0.00000 0.00002 48 4XZ 0.00000 0.00000 0.00108 49 4YZ 0.00000 0.00000 0.00000 0.00114 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 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 -0.00041 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00056 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 0.55164 52 2PX 0.00000 0.88668 53 2PY 0.00000 0.00000 0.84663 54 2PZ 0.00000 0.00000 0.00000 0.63638 55 3S 0.45237 0.00000 0.00000 0.00000 0.66095 56 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30311 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.22869 0.00000 59 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 60 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 61 4ZZ 0.00780 0.00000 0.00000 0.00000 0.00962 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 0.46617 57 3PY 0.00000 0.43577 58 3PZ 0.00000 0.00000 0.33208 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00010 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 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 0.00419 62 4XY 0.00000 0.00002 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98761 5 2PZ 1.98700 6 3S 1.61561 7 3PX 1.52669 8 3PY 0.81273 9 3PZ 0.78912 10 4S 0.38576 11 4PX 0.48726 12 4PY 0.18018 13 4PZ 0.07855 14 5XX -0.01416 15 5YY 0.03142 16 5ZZ 0.03841 17 5XY 0.01258 18 5XZ 0.01967 19 5YZ 0.03083 20 2 F 1S 1.99343 21 2S 0.97289 22 2PX 1.23278 23 2PY 0.78998 24 2PZ 1.21657 25 3S 0.97710 26 3PX 0.75042 27 3PY 0.52109 28 3PZ 0.74198 29 4XX 0.00526 30 4YY 0.04388 31 4ZZ 0.00573 32 4XY 0.00429 33 4XZ 0.00013 34 4YZ 0.00401 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 1.20620 38 2PY 1.15599 39 2PZ 0.89401 40 3S 1.00761 41 3PX 0.77656 42 3PY 0.75821 43 3PZ 0.60480 44 4XX 0.00225 45 4YY 0.00393 46 4ZZ 0.03399 47 4XY 0.00006 48 4XZ 0.00289 49 4YZ 0.00278 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 1.20620 53 2PY 1.15599 54 2PZ 0.89401 55 3S 1.00761 56 3PX 0.77656 57 3PY 0.75821 58 3PZ 0.60480 59 4XX 0.00225 60 4YY 0.00393 61 4ZZ 0.03399 62 4XY 0.00006 63 4XZ 0.00289 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778356 0.095266 0.039192 0.039192 2 F 0.095266 9.205304 -0.020508 -0.020508 3 F 0.039192 -0.020508 9.374425 0.001113 4 F 0.039192 -0.020508 0.001113 9.374425 Mulliken charges: 1 1 Cl 1.047995 2 F -0.259553 3 F -0.394221 4 F -0.394221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047995 2 F -0.259553 3 F -0.394221 4 F -0.394221 Electronic spatial extent (au): = 318.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0056 Y= 0.8384 Z= 0.0000 Tot= 0.8384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4527 YY= -24.7924 ZZ= -31.8552 XY= 0.0046 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9140 YY= 2.5744 ZZ= -4.4885 XY= 0.0046 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0315 YYY= -1.7161 ZZZ= 0.0000 XYY= 0.0061 XXY= -1.2121 XXZ= 0.0000 XZZ= -0.0265 YZZ= -2.7206 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4519 YYYY= -72.2028 ZZZZ= -202.8178 XXXY= -0.2754 XXXZ= 0.0000 YYYX= -0.2303 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9475 XXZZ= -34.8121 YYZZ= -44.7770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0941 N-N= 1.918976779415D+02 E-N=-2.190418935494D+03 KE= 7.561123289276D+02 Symmetry A' KE= 6.080778277196D+02 Symmetry A" KE= 1.480345012080D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793164 136.910370 2 O -24.778207 37.085299 3 O -24.696910 37.086207 4 O -24.696908 37.081990 5 O -9.684457 21.571919 6 O -7.450283 20.540497 7 O -7.448254 20.546534 8 O -7.431656 20.575533 9 O -1.281519 3.488881 10 O -1.173721 3.849125 11 O -1.171436 3.746247 12 O -0.890089 4.003820 13 O -0.594711 2.995847 14 O -0.588892 3.013209 15 O -0.538144 2.573890 16 O -0.475413 3.096356 17 O -0.436685 3.207493 18 O -0.412658 3.174829 19 O -0.408950 3.145183 20 O -0.392046 3.393768 21 O -0.374350 3.483406 22 O -0.334574 3.485759 23 V -0.150938 3.927719 24 V -0.051925 4.419492 25 V 0.283946 1.865040 26 V 0.347699 2.482651 27 V 0.380980 2.432016 28 V 0.391040 2.033669 29 V 0.598156 3.038843 30 V 0.640455 2.837371 31 V 0.659875 2.819788 32 V 0.773600 2.855663 33 V 0.804442 3.278803 34 V 1.062537 3.377075 35 V 1.122274 4.019268 36 V 1.125788 4.183030 37 V 1.165938 3.788563 38 V 1.207723 4.416096 39 V 1.237100 4.401118 40 V 1.249384 4.363264 41 V 1.258273 4.579902 42 V 1.361592 4.415819 43 V 1.475442 3.217606 44 V 1.549082 3.280778 45 V 1.781340 2.794793 46 V 1.783136 2.995033 47 V 1.783515 2.899928 48 V 1.819799 2.904988 49 V 1.824025 3.356812 50 V 1.845213 2.816911 51 V 1.848954 2.821524 52 V 1.874620 2.916828 53 V 1.893597 3.109683 54 V 1.927420 3.159102 55 V 1.942298 3.116613 56 V 1.949529 3.245633 57 V 1.998263 3.364221 58 V 2.215694 5.165855 59 V 2.320280 5.615897 60 V 2.608124 5.195809 61 V 3.641096 10.744424 62 V 3.809600 11.115426 63 V 4.209860 12.140641 64 V 4.303627 14.258301 Total kinetic energy from orbitals= 7.561123289276D+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 -100.75619 2 Cl 1 S Cor( 2S) 1.99998 -10.65277 3 Cl 1 S Val( 3S) 1.89534 -0.93768 4 Cl 1 S Ryd( 4S) 0.01298 0.38906 5 Cl 1 S Ryd( 5S) 0.00001 4.15156 6 Cl 1 px Cor( 2p) 2.00000 -7.43017 7 Cl 1 px Val( 3p) 1.99686 -0.44420 8 Cl 1 px Ryd( 4p) 0.00245 0.38483 9 Cl 1 py Cor( 2p) 1.99998 -7.44580 10 Cl 1 py Val( 3p) 0.95317 -0.38555 11 Cl 1 py Ryd( 4p) 0.00755 0.41606 12 Cl 1 pz Cor( 2p) 1.99998 -7.44714 13 Cl 1 pz Val( 3p) 0.84455 -0.34292 14 Cl 1 pz Ryd( 4p) 0.00510 0.50422 15 Cl 1 dxy Ryd( 3d) 0.00396 0.71786 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72590 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.00608 0.78961 19 Cl 1 dz2 Ryd( 3d) 0.02902 0.85106 20 F 2 S Cor( 1S) 1.99998 -24.62901 21 F 2 S Val( 2S) 1.95242 -1.31285 22 F 2 S Ryd( 3S) 0.00024 1.66258 23 F 2 S Ryd( 4S) 0.00001 3.43032 24 F 2 px Val( 2p) 1.99484 -0.46602 25 F 2 px Ryd( 3p) 0.00005 1.19198 26 F 2 py Val( 2p) 1.39068 -0.46671 27 F 2 py Ryd( 3p) 0.00012 1.56689 28 F 2 pz Val( 2p) 1.97085 -0.46354 29 F 2 pz Ryd( 3p) 0.00063 1.25196 30 F 2 dxy Ryd( 3d) 0.00161 1.82729 31 F 2 dxz Ryd( 3d) 0.00003 1.78861 32 F 2 dyz Ryd( 3d) 0.00174 1.84430 33 F 2 dx2y2 Ryd( 3d) 0.00183 2.08205 34 F 2 dz2 Ryd( 3d) 0.00075 1.89907 35 F 3 S Cor( 1S) 1.99999 -24.56095 36 F 3 S Val( 2S) 1.96190 -1.23789 37 F 3 S Ryd( 3S) 0.00059 1.58188 38 F 3 S Ryd( 4S) 0.00002 3.65363 39 F 3 px Val( 2p) 1.99537 -0.39935 40 F 3 px Ryd( 3p) 0.00009 1.23000 41 F 3 py Val( 2p) 1.93504 -0.39801 42 F 3 py Ryd( 3p) 0.00018 1.25876 43 F 3 pz Val( 2p) 1.55661 -0.39983 44 F 3 pz Ryd( 3p) 0.00018 1.61188 45 F 3 dxy Ryd( 3d) 0.00001 1.84071 46 F 3 dxz Ryd( 3d) 0.00113 1.86348 47 F 3 dyz Ryd( 3d) 0.00123 1.87277 48 F 3 dx2y2 Ryd( 3d) 0.00002 1.85224 49 F 3 dz2 Ryd( 3d) 0.00199 2.13481 50 F 4 S Cor( 1S) 1.99999 -24.56095 51 F 4 S Val( 2S) 1.96190 -1.23789 52 F 4 S Ryd( 3S) 0.00059 1.58188 53 F 4 S Ryd( 4S) 0.00002 3.65363 54 F 4 px Val( 2p) 1.99537 -0.39935 55 F 4 px Ryd( 3p) 0.00009 1.23000 56 F 4 py Val( 2p) 1.93504 -0.39801 57 F 4 py Ryd( 3p) 0.00018 1.25876 58 F 4 pz Val( 2p) 1.55661 -0.39983 59 F 4 pz Ryd( 3p) 0.00018 1.61188 60 F 4 dxy Ryd( 3d) 0.00001 1.84071 61 F 4 dxz Ryd( 3d) 0.00113 1.86348 62 F 4 dyz Ryd( 3d) 0.00123 1.87277 63 F 4 dx2y2 Ryd( 3d) 0.00002 1.85224 64 F 4 dz2 Ryd( 3d) 0.00199 2.13481 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22447 9.99993 5.68992 0.08567 15.77553 F 2 -0.31578 1.99998 7.30879 0.00701 9.31578 F 3 -0.45435 1.99999 7.44892 0.00544 9.45435 F 4 -0.45435 1.99999 7.44892 0.00544 9.45435 ======================================================================= * Total * 0.00000 15.99990 27.89654 0.10356 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89654 ( 99.6305% of 28) Natural Minimal Basis 43.89644 ( 99.7646% of 44) Natural Rydberg Basis 0.10356 ( 0.2354% 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 43.45058 0.54942 8 3 0 11 2 3 0.14 2(2) 1.90 43.45058 0.54942 8 3 0 11 2 3 0.14 3(1) 1.80 43.45058 0.54942 8 3 0 11 0 3 0.14 4(2) 1.80 43.45058 0.54942 8 3 0 11 0 3 0.14 5(1) 1.70 43.45058 0.54942 8 3 0 11 0 3 0.14 6(2) 1.70 43.45058 0.54942 8 3 0 11 0 3 0.14 7(1) 1.60 43.45058 0.54942 8 3 0 11 0 3 0.14 8(2) 1.60 43.45058 0.54942 8 3 0 11 0 3 0.14 9(1) 1.50 42.87261 1.12739 8 1 0 13 0 2 0.65 10(2) 1.50 42.87261 1.12739 8 1 0 13 0 2 0.65 11(1) 1.90 43.45058 0.54942 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 27.45068 ( 98.038% of 28) ================== ============================ Total Lewis 43.45058 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51281 ( 1.165% of 44) Rydberg non-Lewis 0.03662 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54942 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 0.2593 0.0483 -0.0011 0.0000 -0.0078 0.0016 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 -0.1454 -0.3586 ( 68.08%) 0.8251* F 2 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0088 0.0000 0.9627 0.0013 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0372 -0.0219 2. (1.85714) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2389 -0.0018 0.0000 0.0023 0.0018 0.0000 0.2660 0.1726 0.0000 -0.7052 0.0479 0.0020 0.0001 0.0187 -0.1063 -0.5658 ( 79.99%) 0.8944* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.0009 0.0000 0.0357 -0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 -0.0001 -0.0363 3. (1.85714) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2389 0.0018 0.0000 -0.0023 -0.0018 0.0000 -0.2660 -0.1726 0.0000 -0.7052 0.0479 -0.0020 0.0001 0.0187 0.1063 0.5658 ( 79.99%) 0.8944* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 -0.0009 0.0000 -0.0357 0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 0.0001 0.0363 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( 0.02%)p99.99( 99.97%)d 0.69( 0.01%) 0.0000 0.0000 0.0132 0.0002 0.0000 0.0000 -0.9992 -0.0325 0.0000 0.0131 0.0005 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0003 -0.0003 13. (1.99924) LP ( 2)Cl 1 s( 90.96%)p 0.10( 8.97%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0165 0.0006 0.0000 0.2986 0.0157 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0042 -0.0267 14. (1.99938) LP ( 1) F 2 s( 92.85%)p 0.08( 7.15%)d 0.00( 0.00%) 0.0000 0.9636 -0.0008 0.0003 -0.0025 0.0000 -0.2674 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0007 15. (1.99622) 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 0.0005 -0.0092 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0005 0.0000 16. (1.97236) 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 0.0000 0.0000 0.9996 -0.0017 0.0000 0.0003 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.0011 0.0000 -0.1380 0.0003 0.2767 -0.0037 0.0000 0.0000 0.0035 -0.0006 0.0010 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9997 -0.0012 -0.0085 0.0000 -0.0006 0.0000 0.0010 -0.0218 0.0002 0.0000 0.0000 19. (1.93550) LP ( 3) F 3 s( 2.03%)p48.19( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0084 0.0000 0.9895 -0.0012 0.0039 0.0005 0.0000 -0.0002 -0.0239 -0.0020 -0.0003 20. (1.99937) LP ( 1) F 4 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.0011 0.0000 -0.1380 0.0003 -0.2767 0.0037 0.0000 0.0000 -0.0035 -0.0006 0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9997 -0.0012 -0.0085 0.0000 0.0006 0.0000 0.0010 0.0218 -0.0002 0.0000 0.0000 22. (1.93550) LP ( 3) F 4 s( 2.03%)p48.19( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0084 0.0000 0.9895 -0.0012 -0.0039 -0.0005 0.0000 0.0002 0.0239 -0.0020 -0.0003 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.57%)d62.66( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0345 0.1205 0.0000 0.0088 0.9921 0.0000 0.0000 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.36%)d 1.36( 29.14%) 0.0000 0.0000 0.0331 0.4625 0.0010 0.0000 -0.0010 -0.0062 0.0000 -0.1104 -0.6938 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.5120 -0.1706 25. (0.00687) 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 -0.0001 -0.0011 0.0000 1.0000 -0.0088 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0079 0.0938 0.0000 -0.0001 -0.0014 0.0000 0.0000 0.0000 0.9954 0.0000 0.0000 0.0185 -0.0001 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0641 0.9904 0.0000 0.0000 -0.1225 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.41%)p 0.80( 13.90%)d 3.95( 68.69%) 0.0000 0.0000 0.0092 0.4058 0.0966 0.0000 0.0002 -0.0081 0.0000 0.0035 -0.3727 0.0000 0.0000 0.0000 0.0151 0.0000 0.0000 -0.8021 0.2080 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0001 0.0025 0.0008 0.0000 -0.0334 0.9950 0.0000 0.0003 -0.0102 0.0000 0.0000 0.0000 -0.0934 0.0000 0.0000 -0.0053 0.0018 30. (0.00015) RY*( 8)Cl 1 s( 50.19%)p 0.59( 29.61%)d 0.40( 20.21%) 0.0000 0.0000 0.0094 0.7050 0.0684 0.0000 -0.0004 0.0038 0.0000 -0.0552 0.5413 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.2154 0.3945 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 77.99%)d 0.28( 22.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8830 0.0000 0.0046 0.4691 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.57%)p 0.41( 27.23%)d 0.09( 6.20%) 0.0000 -0.0013 0.8148 0.0418 -0.0005 -0.0035 -0.0018 0.5218 0.0000 0.0000 0.0173 0.0000 0.0000 0.1234 -0.2156 34. (0.00032) RY*( 3) F 2 s( 0.03%)p99.99( 13.49%)d99.99( 86.48%) 0.0000 0.0000 0.0171 0.0012 0.0239 0.3664 -0.0003 0.0079 0.0000 0.0000 -0.9298 0.0000 0.0000 -0.0145 -0.0050 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.09%)d 3.53( 77.91%) 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( 5.61%)p 0.16( 0.90%)d16.66( 93.48%) 38. (0.00002) RY*( 7) F 2 s( 10.96%)p 1.27( 13.87%)d 6.86( 75.16%) 39. (0.00000) RY*( 8) F 2 s( 85.39%)p 0.00( 0.36%)d 0.17( 14.25%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.58%)d 0.15( 13.42%) 41. (0.00000) RY*(10) F 2 s( 31.45%)p 1.84( 57.80%)d 0.34( 10.75%) 42. (0.00063) RY*( 1) F 3 s( 66.77%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0001 -0.0005 0.0070 -0.0899 -0.0023 -0.3931 0.0006 0.0028 0.2760 -0.0307 -0.3042 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.42( 79.50%)d 4.01( 16.40%) 0.0000 -0.0017 0.1342 0.1514 0.0001 0.0105 -0.0068 0.8663 0.0044 -0.2108 -0.0040 0.0023 -0.3590 0.1821 0.0446 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0013 0.0011 -0.0207 -0.3769 0.0002 0.0088 0.0000 -0.0016 0.0857 -0.9220 0.0064 0.0022 0.0010 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.19%)d 0.19( 15.81%) 46. (0.00004) RY*( 5) F 3 s( 7.66%)p 4.35( 33.33%)d 7.70( 59.00%) 47. (0.00004) RY*( 6) F 3 s( 8.58%)p 1.16( 9.99%)d 9.49( 81.43%) 48. (0.00002) RY*( 7) F 3 s( 66.03%)p 0.05( 3.34%)d 0.46( 30.63%) 49. (0.00000) RY*( 8) F 3 s( 40.63%)p 1.32( 53.63%)d 0.14( 5.74%) 50. (0.00000) RY*( 9) F 3 s( 6.23%)p 0.66( 4.13%)d14.39( 89.64%) 51. (0.00001) RY*(10) F 3 s( 0.00%)p 1.00( 1.61%)d61.23( 98.39%) 52. (0.00063) RY*( 1) F 4 s( 66.77%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0001 -0.0005 0.0070 -0.0899 0.0023 0.3931 0.0006 -0.0028 -0.2760 -0.0307 -0.3042 53. (0.00021) RY*( 2) F 4 s( 4.09%)p19.42( 79.50%)d 4.01( 16.40%) 0.0000 -0.0017 0.1342 0.1514 0.0001 0.0105 -0.0068 0.8663 -0.0044 0.2108 -0.0040 -0.0023 0.3590 0.1821 0.0446 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0013 0.0011 -0.0207 -0.3769 0.0002 0.0088 0.0000 0.0016 0.0857 0.9220 -0.0064 0.0022 0.0010 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.19%)d 0.19( 15.81%) 56. (0.00004) RY*( 5) F 4 s( 7.66%)p 4.35( 33.33%)d 7.70( 59.00%) 57. (0.00004) RY*( 6) F 4 s( 8.58%)p 1.16( 9.99%)d 9.49( 81.43%) 58. (0.00002) RY*( 7) F 4 s( 66.03%)p 0.05( 3.34%)d 0.46( 30.63%) 59. (0.00000) RY*( 8) F 4 s( 40.63%)p 1.32( 53.63%)d 0.14( 5.74%) 60. (0.00000) RY*( 9) F 4 s( 6.23%)p 0.66( 4.13%)d14.39( 89.64%) 61. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 1.61%)d61.23( 98.39%) 62. (0.14936) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 0.2593 0.0483 -0.0011 0.0000 -0.0078 0.0016 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 -0.1454 -0.3586 ( 31.92%) -0.5650* F 2 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0088 0.0000 0.9627 0.0013 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0372 -0.0219 63. (0.18172) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2389 -0.0018 0.0000 0.0023 0.0018 0.0000 0.2660 0.1726 0.0000 -0.7052 0.0479 0.0020 0.0001 0.0187 -0.1063 -0.5658 ( 20.01%) -0.4473* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.0009 0.0000 0.0357 -0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 -0.0001 -0.0363 64. (0.18172) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2389 0.0018 0.0000 -0.0023 -0.0018 0.0000 -0.2660 -0.1726 0.0000 -0.7052 0.0479 -0.0020 0.0001 0.0187 0.1063 0.5658 ( 20.01%) -0.4473* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 -0.0009 0.0000 -0.0357 0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 0.0001 0.0363 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 2.8 270.0 146.3 89.5 149.1 178.0 268.4 4.9 3. BD ( 1)Cl 1 - F 4 177.2 270.0 33.7 89.5 149.1 2.0 268.4 4.9 12. LP ( 1)Cl 1 -- -- 90.0 179.2 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 359.5 -- -- -- -- 16. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 359.5 -- -- -- -- 19. LP ( 3) F 3 -- -- 89.7 89.5 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 359.5 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.3 89.5 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 2.8 270.0 146.3 89.5 149.1 178.0 268.4 4.9 64. BD*( 1)Cl 1 - F 4 177.2 270.0 33.7 89.5 149.1 2.0 268.4 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.87 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.87 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.72 2.74 0.041 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.20 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.65 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.72 2.74 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.20 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.65 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.87 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.47 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 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.42 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 2.40 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.11 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.42 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 2.40 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.11 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.68 0.17 0.197 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.68 0.17 0.197 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.10 2.01 0.139 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 0.57 2.01 0.100 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 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 0.57 2.01 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.10 2.01 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73303 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85714 -0.56998 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85714 -0.56998 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75619 5. CR ( 2)Cl 1 1.99998 -10.65275 6. CR ( 3)Cl 1 2.00000 -7.43017 7. CR ( 4)Cl 1 1.99998 -7.44580 8. CR ( 5)Cl 1 1.99998 -7.44714 9. CR ( 1) F 2 1.99998 -24.62902 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56099 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44544 13. LP ( 2)Cl 1 1.99924 -0.90480 62(g) 14. LP ( 1) F 2 1.99938 -1.23973 63(v),64(v) 15. LP ( 2) F 2 1.99622 -0.46716 26(v) 16. LP ( 3) F 2 1.97236 -0.46470 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14688 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40018 25(v) 19. LP ( 3) F 3 1.93550 -0.41610 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14688 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40018 25(v) 22. LP ( 3) F 4 1.93550 -0.41610 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70260 24. RY*( 2)Cl 1 0.00813 0.42654 25. RY*( 3)Cl 1 0.00687 0.72590 26. RY*( 4)Cl 1 0.00375 0.70990 27. RY*( 5)Cl 1 0.00167 0.51637 28. RY*( 6)Cl 1 0.00045 0.83115 29. RY*( 7)Cl 1 0.00030 0.39392 30. RY*( 8)Cl 1 0.00015 0.51520 31. RY*( 9)Cl 1 0.00000 4.12440 32. RY*( 1) F 2 0.00077 1.45603 33. RY*( 2) F 2 0.00034 1.86085 34. RY*( 3) F 2 0.00032 1.70333 35. RY*( 4) F 2 0.00008 1.64140 36. RY*( 5) F 2 0.00003 1.78860 37. RY*( 6) F 2 0.00004 2.00096 38. RY*( 7) F 2 0.00002 1.87158 39. RY*( 8) F 2 0.00000 3.29821 40. RY*( 9) F 2 0.00000 1.31708 41. RY*( 10) F 2 0.00000 1.61025 42. RY*( 1) F 3 0.00063 1.68646 43. RY*( 2) F 3 0.00021 1.48732 44. RY*( 3) F 3 0.00020 1.74577 45. RY*( 4) F 3 0.00007 1.35834 46. RY*( 5) F 3 0.00004 1.69907 47. RY*( 6) F 3 0.00004 2.17404 48. RY*( 7) F 3 0.00002 2.53919 49. RY*( 8) F 3 0.00000 2.43936 50. RY*( 9) F 3 0.00000 1.94225 51. RY*( 10) F 3 0.00001 1.83091 52. RY*( 1) F 4 0.00063 1.68646 53. RY*( 2) F 4 0.00021 1.48732 54. RY*( 3) F 4 0.00020 1.74577 55. RY*( 4) F 4 0.00007 1.35834 56. RY*( 5) F 4 0.00004 1.69907 57. RY*( 6) F 4 0.00004 2.17404 58. RY*( 7) F 4 0.00002 2.53919 59. RY*( 8) F 4 0.00000 2.43936 60. RY*( 9) F 4 0.00000 1.94225 61. RY*( 10) F 4 0.00001 1.83091 62. BD*( 1)Cl 1 - F 2 0.14936 -0.00300 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18172 0.16345 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18172 0.16345 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45058 ( 98.7513%) Valence non-Lewis 0.51281 ( 1.1655%) Rydberg non-Lewis 0.03662 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-124|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|MC4716|24- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|Cl,-2.7032165477, 1.7761824275,1.29|F,-1.0515684374,1.7817804055,1.29|F,-2.6172775022,1. 7756858494,-0.4363714797|F,-2.6172775022,1.7756858494,3.0163714797||Ve rsion=EM64W-G09RevD.01|State=1-A'|HF=-759.4653167|RMSD=3.207e-009|RMSF =6.653e-005|Dipole=-0.3298645,-0.0003039,0.|Quadrupole=1.9140431,1.423 0101,-3.3370532,0.0006012,0.,0.|PG=CS [SG(Cl1F1),X(F2)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 10:34:20 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: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-2.7032165477,1.7761824275,1.29 F,0,-1.0515684374,1.7817804055,1.29 F,0,-2.6172775022,1.7756858494,-0.4363714797 F,0,-2.6172775022,1.7756858494,3.0163714797 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6517 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7285 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7285 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.1502 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1502 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 174.3005 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0523 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -0.5259 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 -2.703217 1.776182 1.290000 2 9 0 -1.051568 1.781780 1.290000 3 9 0 -2.617278 1.775686 -0.436371 4 9 0 -2.617278 1.775686 3.016371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651658 0.000000 3 F 1.728509 2.330631 0.000000 4 F 1.728509 2.330631 3.452743 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003097 0.372982 0.000000 2 9 0 -0.012044 -1.278606 0.000000 3 9 0 0.003097 0.287042 1.726371 4 9 0 0.003097 0.287042 -1.726371 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9395934 4.4627396 3.3182933 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8976779415 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= 5.04D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Modeling 1\MC4716_clf3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3289936. 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) = -759.465316734 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -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=3260181. 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= 4.92D+01 5.30D+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 1.21D-01. 12 vectors produced by pass 3 Test12= 7.70D-15 8.33D-09 XBig12= 1.97D-03 1.13D-02. 12 vectors produced by pass 4 Test12= 7.70D-15 8.33D-09 XBig12= 9.60D-06 8.55D-04. 12 vectors produced by pass 5 Test12= 7.70D-15 8.33D-09 XBig12= 1.26D-08 3.09D-05. 7 vectors produced by pass 6 Test12= 7.70D-15 8.33D-09 XBig12= 1.80D-11 1.17D-06. 2 vectors produced by pass 7 Test12= 7.70D-15 8.33D-09 XBig12= 1.07D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79316 -24.77821 -24.69691 -24.69691 -9.68446 Alpha occ. eigenvalues -- -7.45028 -7.44825 -7.43166 -1.28152 -1.17372 Alpha occ. eigenvalues -- -1.17144 -0.89009 -0.59471 -0.58889 -0.53814 Alpha occ. eigenvalues -- -0.47541 -0.43668 -0.41266 -0.40895 -0.39205 Alpha occ. eigenvalues -- -0.37435 -0.33457 Alpha virt. eigenvalues -- -0.15094 -0.05193 0.28395 0.34770 0.38098 Alpha virt. eigenvalues -- 0.39104 0.59816 0.64046 0.65987 0.77360 Alpha virt. eigenvalues -- 0.80444 1.06254 1.12227 1.12579 1.16594 Alpha virt. eigenvalues -- 1.20772 1.23710 1.24938 1.25827 1.36159 Alpha virt. eigenvalues -- 1.47544 1.54908 1.78134 1.78314 1.78351 Alpha virt. eigenvalues -- 1.81980 1.82402 1.84521 1.84895 1.87462 Alpha virt. eigenvalues -- 1.89360 1.92742 1.94230 1.94953 1.99826 Alpha virt. eigenvalues -- 2.21569 2.32028 2.60812 3.64110 3.80960 Alpha virt. eigenvalues -- 4.20986 4.30363 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79316 -24.77821 -24.69691 -24.69691 -9.68446 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 -0.00011 4 2PY -0.00008 0.00011 0.00001 0.00000 -0.01150 5 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 8 3PY 0.00001 -0.00028 -0.00004 0.00000 -0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 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 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00758 0.00067 0.00025 0.00000 -0.01444 16 5ZZ 0.00757 0.00020 0.00082 0.00000 -0.01404 17 5XY 0.00000 0.00001 0.00000 0.00000 0.00002 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 0.01957 0.00016 0.00000 -0.00021 22 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 2PY 0.00004 0.00062 0.00003 0.00000 0.00009 24 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 25 3S -0.00006 0.01507 -0.00031 0.00000 0.00124 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 27 3PY 0.00004 -0.00008 -0.00008 0.00000 -0.00139 28 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 29 4XX 0.00005 -0.00799 0.00015 0.00000 -0.00004 30 4YY -0.00007 -0.00816 0.00008 0.00000 -0.00136 31 4ZZ 0.00005 -0.00798 0.00000 0.00000 -0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00003 0.00002 0.00000 0.00002 39 2PZ -0.00005 -0.00002 -0.00034 -0.00025 -0.00011 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 0.00000 0.00011 -0.00002 0.00003 -0.00010 43 3PZ -0.00005 0.00002 0.00006 -0.00036 0.00110 44 4XX 0.00006 0.00007 -0.00555 -0.00602 -0.00001 45 4YY 0.00006 -0.00002 -0.00554 -0.00601 -0.00001 46 4ZZ -0.00001 0.00001 -0.00565 -0.00598 -0.00126 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 0.00000 -0.00003 0.00002 0.00000 0.00002 54 2PZ 0.00005 0.00002 0.00034 -0.00025 0.00011 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 0.00000 0.00011 -0.00002 -0.00003 -0.00010 58 3PZ 0.00005 -0.00002 -0.00006 -0.00036 -0.00110 59 4XX 0.00006 0.00007 -0.00555 0.00602 -0.00001 60 4YY 0.00006 -0.00002 -0.00554 0.00601 -0.00001 61 4ZZ -0.00001 0.00001 -0.00565 0.00598 -0.00126 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 O O O O O Eigenvalues -- -7.45028 -7.44825 -7.43166 -1.28152 -1.17372 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01997 2 2S 0.00000 0.01263 0.00001 -0.14082 -0.08828 3 2PX 0.00000 0.00882 0.99166 0.00043 -0.00021 4 2PY 0.00000 0.99073 -0.00883 0.04748 -0.02038 5 2PZ 0.99067 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28351 0.18010 7 3PX 0.00000 0.00026 0.02632 -0.00093 0.00044 8 3PY 0.00000 0.02954 -0.00023 -0.10299 0.04287 9 3PZ 0.03012 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04025 0.04222 11 4PX 0.00000 -0.00006 -0.00687 0.00006 0.00002 12 4PY 0.00000 -0.00629 0.00006 0.00736 0.00253 13 4PZ -0.00622 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00086 -0.00001 -0.02116 -0.01104 15 5YY 0.00000 -0.00271 0.00001 0.02136 -0.02845 16 5ZZ 0.00000 0.00076 0.00000 -0.00159 0.03631 17 5XY 0.00000 -0.00004 -0.00076 0.00045 -0.00019 18 5XZ -0.00001 0.00000 0.00000 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 -0.19291 0.10901 21 2S 0.00000 -0.00125 0.00000 0.43074 -0.24612 22 2PX 0.00000 0.00000 -0.00001 0.00076 -0.00012 23 2PY 0.00000 -0.00041 0.00000 0.08258 -0.01370 24 2PZ -0.00005 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00267 0.00000 0.41132 -0.24613 26 3PX 0.00000 0.00004 0.00015 0.00052 -0.00014 27 3PY 0.00000 0.00404 0.00000 0.05660 -0.01544 28 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.00114 -0.00001 0.00359 -0.00299 30 4YY 0.00000 0.00195 0.00001 0.03153 -0.01274 31 4ZZ 0.00000 -0.00114 0.00000 0.00401 -0.00135 32 4XY 0.00000 0.00003 -0.00055 0.00030 -0.00010 33 4XZ -0.00001 0.00000 0.00000 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 -0.05204 -0.14161 36 2S 0.00068 -0.00005 0.00000 0.11438 0.31262 37 2PX 0.00000 0.00000 -0.00004 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0.00000 0.00000 0.00000 -0.00056 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 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 -0.00003 0.00000 56 3PX 0.00000 -0.00002 0.00004 0.00000 0.00000 57 3PY 0.00021 0.00000 0.00000 0.00029 0.00000 58 3PZ 0.00011 0.00000 0.00000 0.00009 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 0.55164 37 2PX 0.00000 0.88668 38 2PY 0.00000 0.00000 0.84663 39 2PZ 0.00000 0.00000 0.00000 0.63638 40 3S 0.45237 0.00000 0.00000 0.00000 0.66095 41 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30311 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.22869 0.00000 44 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 45 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 46 4ZZ 0.00780 0.00000 0.00000 0.00000 0.00962 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 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00001 0.00011 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 0.46617 42 3PY 0.00000 0.43577 43 3PZ 0.00000 0.00000 0.33208 44 4XX 0.00000 0.00000 0.00000 0.00033 45 4YY 0.00000 0.00000 0.00000 0.00010 0.00036 46 4ZZ 0.00000 0.00000 0.00000 0.00007 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 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 3S 0.00000 0.00000 0.00011 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00088 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 0.00419 47 4XY 0.00000 0.00002 48 4XZ 0.00000 0.00000 0.00108 49 4YZ 0.00000 0.00000 0.00000 0.00114 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 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 -0.00041 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00056 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 0.55164 52 2PX 0.00000 0.88668 53 2PY 0.00000 0.00000 0.84663 54 2PZ 0.00000 0.00000 0.00000 0.63638 55 3S 0.45237 0.00000 0.00000 0.00000 0.66095 56 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30311 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.22869 0.00000 59 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 60 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 61 4ZZ 0.00780 0.00000 0.00000 0.00000 0.00962 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 0.46617 57 3PY 0.00000 0.43577 58 3PZ 0.00000 0.00000 0.33208 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00010 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 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 0.00419 62 4XY 0.00000 0.00002 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98761 5 2PZ 1.98700 6 3S 1.61561 7 3PX 1.52669 8 3PY 0.81273 9 3PZ 0.78912 10 4S 0.38576 11 4PX 0.48726 12 4PY 0.18018 13 4PZ 0.07855 14 5XX -0.01416 15 5YY 0.03142 16 5ZZ 0.03841 17 5XY 0.01258 18 5XZ 0.01967 19 5YZ 0.03083 20 2 F 1S 1.99343 21 2S 0.97289 22 2PX 1.23278 23 2PY 0.78998 24 2PZ 1.21657 25 3S 0.97710 26 3PX 0.75042 27 3PY 0.52109 28 3PZ 0.74198 29 4XX 0.00526 30 4YY 0.04388 31 4ZZ 0.00573 32 4XY 0.00429 33 4XZ 0.00013 34 4YZ 0.00401 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 1.20620 38 2PY 1.15599 39 2PZ 0.89401 40 3S 1.00761 41 3PX 0.77656 42 3PY 0.75821 43 3PZ 0.60480 44 4XX 0.00225 45 4YY 0.00393 46 4ZZ 0.03399 47 4XY 0.00006 48 4XZ 0.00289 49 4YZ 0.00278 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 1.20620 53 2PY 1.15599 54 2PZ 0.89401 55 3S 1.00761 56 3PX 0.77656 57 3PY 0.75821 58 3PZ 0.60480 59 4XX 0.00225 60 4YY 0.00393 61 4ZZ 0.03399 62 4XY 0.00006 63 4XZ 0.00289 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778356 0.095266 0.039192 0.039192 2 F 0.095266 9.205304 -0.020508 -0.020508 3 F 0.039192 -0.020508 9.374425 0.001113 4 F 0.039192 -0.020508 0.001113 9.374425 Mulliken charges: 1 1 Cl 1.047995 2 F -0.259553 3 F -0.394221 4 F -0.394221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047995 2 F -0.259553 3 F -0.394221 4 F -0.394221 APT charges: 1 1 Cl 1.482273 2 F -0.292563 3 F -0.594855 4 F -0.594855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482273 2 F -0.292563 3 F -0.594855 4 F -0.594855 Electronic spatial extent (au): = 318.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0056 Y= 0.8384 Z= 0.0000 Tot= 0.8384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4527 YY= -24.7924 ZZ= -31.8552 XY= 0.0046 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9140 YY= 2.5744 ZZ= -4.4885 XY= 0.0046 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0315 YYY= -1.7161 ZZZ= 0.0000 XYY= 0.0061 XXY= -1.2121 XXZ= 0.0000 XZZ= -0.0265 YZZ= -2.7206 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4519 YYYY= -72.2028 ZZZZ= -202.8178 XXXY= -0.2754 XXXZ= 0.0000 YYYX= -0.2303 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9475 XXZZ= -34.8121 YYZZ= -44.7770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0941 N-N= 1.918976779415D+02 E-N=-2.190418935254D+03 KE= 7.561123288524D+02 Symmetry A' KE= 6.080778276644D+02 Symmetry A" KE= 1.480345011881D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793164 136.910370 2 O -24.778207 37.085299 3 O -24.696910 37.086207 4 O -24.696908 37.081990 5 O -9.684457 21.571919 6 O -7.450283 20.540497 7 O -7.448254 20.546534 8 O -7.431656 20.575533 9 O -1.281519 3.488881 10 O -1.173721 3.849125 11 O -1.171436 3.746247 12 O -0.890089 4.003820 13 O -0.594711 2.995847 14 O -0.588892 3.013209 15 O -0.538144 2.573890 16 O -0.475413 3.096356 17 O -0.436685 3.207493 18 O -0.412658 3.174829 19 O -0.408950 3.145183 20 O -0.392046 3.393768 21 O -0.374350 3.483406 22 O -0.334574 3.485759 23 V -0.150938 3.927719 24 V -0.051925 4.419492 25 V 0.283946 1.865040 26 V 0.347699 2.482651 27 V 0.380980 2.432016 28 V 0.391040 2.033669 29 V 0.598156 3.038843 30 V 0.640455 2.837371 31 V 0.659875 2.819788 32 V 0.773600 2.855663 33 V 0.804442 3.278803 34 V 1.062537 3.377075 35 V 1.122274 4.019268 36 V 1.125788 4.183030 37 V 1.165938 3.788563 38 V 1.207723 4.416096 39 V 1.237100 4.401118 40 V 1.249384 4.363264 41 V 1.258273 4.579902 42 V 1.361592 4.415819 43 V 1.475442 3.217606 44 V 1.549082 3.280778 45 V 1.781340 2.794793 46 V 1.783136 2.995033 47 V 1.783515 2.899928 48 V 1.819799 2.904988 49 V 1.824025 3.356812 50 V 1.845213 2.816911 51 V 1.848954 2.821524 52 V 1.874620 2.916828 53 V 1.893597 3.109683 54 V 1.927420 3.159102 55 V 1.942298 3.116613 56 V 1.949529 3.245633 57 V 1.998263 3.364221 58 V 2.215694 5.165855 59 V 2.320280 5.615897 60 V 2.608124 5.195809 61 V 3.641096 10.744424 62 V 3.809600 11.115426 63 V 4.209860 12.140641 64 V 4.303627 14.258301 Total kinetic energy from orbitals= 7.561123288524D+02 Exact polarizability: 10.599 0.075 18.654 0.000 0.000 32.980 Approx polarizability: 14.159 0.163 31.821 0.000 0.000 68.962 ******************************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 -100.75619 2 Cl 1 S Cor( 2S) 1.99998 -10.65277 3 Cl 1 S Val( 3S) 1.89534 -0.93768 4 Cl 1 S Ryd( 4S) 0.01298 0.38906 5 Cl 1 S Ryd( 5S) 0.00001 4.15156 6 Cl 1 px Cor( 2p) 2.00000 -7.43017 7 Cl 1 px Val( 3p) 1.99686 -0.44420 8 Cl 1 px Ryd( 4p) 0.00245 0.38483 9 Cl 1 py Cor( 2p) 1.99998 -7.44580 10 Cl 1 py Val( 3p) 0.95317 -0.38555 11 Cl 1 py Ryd( 4p) 0.00755 0.41606 12 Cl 1 pz Cor( 2p) 1.99998 -7.44714 13 Cl 1 pz Val( 3p) 0.84455 -0.34292 14 Cl 1 pz Ryd( 4p) 0.00510 0.50422 15 Cl 1 dxy Ryd( 3d) 0.00396 0.71786 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72590 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.00608 0.78961 19 Cl 1 dz2 Ryd( 3d) 0.02902 0.85106 20 F 2 S Cor( 1S) 1.99998 -24.62901 21 F 2 S Val( 2S) 1.95242 -1.31285 22 F 2 S Ryd( 3S) 0.00024 1.66258 23 F 2 S Ryd( 4S) 0.00001 3.43032 24 F 2 px Val( 2p) 1.99484 -0.46602 25 F 2 px Ryd( 3p) 0.00005 1.19198 26 F 2 py Val( 2p) 1.39068 -0.46671 27 F 2 py Ryd( 3p) 0.00012 1.56689 28 F 2 pz Val( 2p) 1.97085 -0.46354 29 F 2 pz Ryd( 3p) 0.00063 1.25196 30 F 2 dxy Ryd( 3d) 0.00161 1.82729 31 F 2 dxz Ryd( 3d) 0.00003 1.78861 32 F 2 dyz Ryd( 3d) 0.00174 1.84430 33 F 2 dx2y2 Ryd( 3d) 0.00183 2.08205 34 F 2 dz2 Ryd( 3d) 0.00075 1.89907 35 F 3 S Cor( 1S) 1.99999 -24.56095 36 F 3 S Val( 2S) 1.96190 -1.23789 37 F 3 S Ryd( 3S) 0.00059 1.58188 38 F 3 S Ryd( 4S) 0.00002 3.65363 39 F 3 px Val( 2p) 1.99537 -0.39935 40 F 3 px Ryd( 3p) 0.00009 1.23000 41 F 3 py Val( 2p) 1.93504 -0.39801 42 F 3 py Ryd( 3p) 0.00018 1.25876 43 F 3 pz Val( 2p) 1.55661 -0.39983 44 F 3 pz Ryd( 3p) 0.00018 1.61188 45 F 3 dxy Ryd( 3d) 0.00001 1.84071 46 F 3 dxz Ryd( 3d) 0.00113 1.86348 47 F 3 dyz Ryd( 3d) 0.00123 1.87277 48 F 3 dx2y2 Ryd( 3d) 0.00002 1.85224 49 F 3 dz2 Ryd( 3d) 0.00199 2.13481 50 F 4 S Cor( 1S) 1.99999 -24.56095 51 F 4 S Val( 2S) 1.96190 -1.23789 52 F 4 S Ryd( 3S) 0.00059 1.58188 53 F 4 S Ryd( 4S) 0.00002 3.65363 54 F 4 px Val( 2p) 1.99537 -0.39935 55 F 4 px Ryd( 3p) 0.00009 1.23000 56 F 4 py Val( 2p) 1.93504 -0.39801 57 F 4 py Ryd( 3p) 0.00018 1.25876 58 F 4 pz Val( 2p) 1.55661 -0.39983 59 F 4 pz Ryd( 3p) 0.00018 1.61188 60 F 4 dxy Ryd( 3d) 0.00001 1.84071 61 F 4 dxz Ryd( 3d) 0.00113 1.86348 62 F 4 dyz Ryd( 3d) 0.00123 1.87277 63 F 4 dx2y2 Ryd( 3d) 0.00002 1.85224 64 F 4 dz2 Ryd( 3d) 0.00199 2.13481 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22447 9.99993 5.68992 0.08567 15.77553 F 2 -0.31578 1.99998 7.30879 0.00701 9.31578 F 3 -0.45435 1.99999 7.44892 0.00544 9.45435 F 4 -0.45435 1.99999 7.44892 0.00544 9.45435 ======================================================================= * Total * 0.00000 15.99990 27.89654 0.10356 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89654 ( 99.6305% of 28) Natural Minimal Basis 43.89644 ( 99.7646% of 44) Natural Rydberg Basis 0.10356 ( 0.2354% 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 43.45058 0.54942 8 3 0 11 2 3 0.14 2(2) 1.90 43.45058 0.54942 8 3 0 11 2 3 0.14 3(1) 1.80 43.45058 0.54942 8 3 0 11 0 3 0.14 4(2) 1.80 43.45058 0.54942 8 3 0 11 0 3 0.14 5(1) 1.70 43.45058 0.54942 8 3 0 11 0 3 0.14 6(2) 1.70 43.45058 0.54942 8 3 0 11 0 3 0.14 7(1) 1.60 43.45058 0.54942 8 3 0 11 0 3 0.14 8(2) 1.60 43.45058 0.54942 8 3 0 11 0 3 0.14 9(1) 1.50 42.87261 1.12739 8 1 0 13 0 2 0.65 10(2) 1.50 42.87261 1.12739 8 1 0 13 0 2 0.65 11(1) 1.90 43.45058 0.54942 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 27.45068 ( 98.038% of 28) ================== ============================ Total Lewis 43.45058 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51281 ( 1.165% of 44) Rydberg non-Lewis 0.03662 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54942 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 0.2593 0.0483 -0.0011 0.0000 -0.0078 0.0016 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 -0.1454 -0.3586 ( 68.08%) 0.8251* F 2 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0088 0.0000 0.9627 0.0013 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0372 -0.0219 2. (1.85714) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2389 -0.0018 0.0000 0.0023 0.0018 0.0000 0.2660 0.1726 0.0000 -0.7052 0.0479 0.0020 0.0001 0.0187 -0.1063 -0.5658 ( 79.99%) 0.8944* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.0009 0.0000 0.0357 -0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 -0.0001 -0.0363 3. (1.85714) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2389 0.0018 0.0000 -0.0023 -0.0018 0.0000 -0.2660 -0.1726 0.0000 -0.7052 0.0479 -0.0020 0.0001 0.0187 0.1063 0.5658 ( 79.99%) 0.8944* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 -0.0009 0.0000 -0.0357 0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 0.0001 0.0363 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( 0.02%)p99.99( 99.97%)d 0.69( 0.01%) 0.0000 0.0000 0.0132 0.0002 0.0000 0.0000 -0.9992 -0.0325 0.0000 0.0131 0.0005 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0003 -0.0003 13. (1.99924) LP ( 2)Cl 1 s( 90.96%)p 0.10( 8.97%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0165 0.0006 0.0000 0.2986 0.0157 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0042 -0.0267 14. (1.99938) LP ( 1) F 2 s( 92.85%)p 0.08( 7.15%)d 0.00( 0.00%) 0.0000 0.9636 -0.0008 0.0003 -0.0025 0.0000 -0.2674 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0007 15. (1.99622) 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 0.0005 -0.0092 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0005 0.0000 16. (1.97236) 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 0.0000 0.0000 0.9996 -0.0017 0.0000 0.0003 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.0011 0.0000 -0.1380 0.0003 0.2767 -0.0037 0.0000 0.0000 0.0035 -0.0006 0.0010 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9997 -0.0012 -0.0085 0.0000 -0.0006 0.0000 0.0010 -0.0218 0.0002 0.0000 0.0000 19. (1.93550) LP ( 3) F 3 s( 2.03%)p48.19( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0084 0.0000 0.9895 -0.0012 0.0039 0.0005 0.0000 -0.0002 -0.0239 -0.0020 -0.0003 20. (1.99937) LP ( 1) F 4 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.0011 0.0000 -0.1380 0.0003 -0.2767 0.0037 0.0000 0.0000 -0.0035 -0.0006 0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9997 -0.0012 -0.0085 0.0000 0.0006 0.0000 0.0010 0.0218 -0.0002 0.0000 0.0000 22. (1.93550) LP ( 3) F 4 s( 2.03%)p48.19( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0084 0.0000 0.9895 -0.0012 -0.0039 -0.0005 0.0000 0.0002 0.0239 -0.0020 -0.0003 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.57%)d62.66( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0345 0.1205 0.0000 0.0088 0.9921 0.0000 0.0000 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.36%)d 1.36( 29.14%) 0.0000 0.0000 0.0331 0.4625 0.0010 0.0000 -0.0010 -0.0062 0.0000 -0.1104 -0.6938 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.5120 -0.1706 25. (0.00687) 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 -0.0001 -0.0011 0.0000 1.0000 -0.0088 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0079 0.0938 0.0000 -0.0001 -0.0014 0.0000 0.0000 0.0000 0.9954 0.0000 0.0000 0.0185 -0.0001 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0641 0.9904 0.0000 0.0000 -0.1225 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.41%)p 0.80( 13.90%)d 3.95( 68.69%) 0.0000 0.0000 0.0092 0.4058 0.0966 0.0000 0.0002 -0.0081 0.0000 0.0035 -0.3727 0.0000 0.0000 0.0000 0.0151 0.0000 0.0000 -0.8021 0.2080 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0001 0.0025 0.0008 0.0000 -0.0334 0.9950 0.0000 0.0003 -0.0102 0.0000 0.0000 0.0000 -0.0934 0.0000 0.0000 -0.0053 0.0018 30. (0.00015) RY*( 8)Cl 1 s( 50.19%)p 0.59( 29.61%)d 0.40( 20.21%) 0.0000 0.0000 0.0094 0.7050 0.0684 0.0000 -0.0004 0.0038 0.0000 -0.0552 0.5413 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.2154 0.3945 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 77.99%)d 0.28( 22.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8830 0.0000 0.0046 0.4691 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.57%)p 0.41( 27.23%)d 0.09( 6.20%) 0.0000 -0.0013 0.8148 0.0418 -0.0005 -0.0035 -0.0018 0.5218 0.0000 0.0000 0.0173 0.0000 0.0000 0.1234 -0.2156 34. (0.00032) RY*( 3) F 2 s( 0.03%)p99.99( 13.49%)d99.99( 86.48%) 0.0000 0.0000 0.0171 0.0012 0.0239 0.3664 -0.0003 0.0079 0.0000 0.0000 -0.9298 0.0000 0.0000 -0.0145 -0.0050 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.09%)d 3.53( 77.91%) 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( 5.61%)p 0.16( 0.90%)d16.66( 93.48%) 38. (0.00002) RY*( 7) F 2 s( 10.96%)p 1.27( 13.87%)d 6.86( 75.16%) 39. (0.00000) RY*( 8) F 2 s( 85.39%)p 0.00( 0.36%)d 0.17( 14.25%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.58%)d 0.15( 13.42%) 41. (0.00000) RY*(10) F 2 s( 31.45%)p 1.84( 57.80%)d 0.34( 10.75%) 42. (0.00063) RY*( 1) F 3 s( 66.77%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0001 -0.0005 0.0070 -0.0899 -0.0023 -0.3931 0.0006 0.0028 0.2760 -0.0307 -0.3042 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.42( 79.50%)d 4.01( 16.40%) 0.0000 -0.0017 0.1342 0.1514 0.0001 0.0105 -0.0068 0.8663 0.0044 -0.2108 -0.0040 0.0023 -0.3590 0.1821 0.0446 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0013 0.0011 -0.0207 -0.3769 0.0002 0.0088 0.0000 -0.0016 0.0857 -0.9220 0.0064 0.0022 0.0010 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.19%)d 0.19( 15.81%) 46. (0.00004) RY*( 5) F 3 s( 7.66%)p 4.35( 33.33%)d 7.70( 59.00%) 47. (0.00004) RY*( 6) F 3 s( 8.58%)p 1.16( 9.99%)d 9.49( 81.43%) 48. (0.00002) RY*( 7) F 3 s( 66.03%)p 0.05( 3.34%)d 0.46( 30.63%) 49. (0.00000) RY*( 8) F 3 s( 40.63%)p 1.32( 53.63%)d 0.14( 5.74%) 50. (0.00000) RY*( 9) F 3 s( 6.23%)p 0.66( 4.13%)d14.39( 89.64%) 51. (0.00001) RY*(10) F 3 s( 0.00%)p 1.00( 1.61%)d61.23( 98.39%) 52. (0.00063) RY*( 1) F 4 s( 66.77%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0001 -0.0005 0.0070 -0.0899 0.0023 0.3931 0.0006 -0.0028 -0.2760 -0.0307 -0.3042 53. (0.00021) RY*( 2) F 4 s( 4.09%)p19.42( 79.50%)d 4.01( 16.40%) 0.0000 -0.0017 0.1342 0.1514 0.0001 0.0105 -0.0068 0.8663 -0.0044 0.2108 -0.0040 -0.0023 0.3590 0.1821 0.0446 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0013 0.0011 -0.0207 -0.3769 0.0002 0.0088 0.0000 0.0016 0.0857 0.9220 -0.0064 0.0022 0.0010 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.19%)d 0.19( 15.81%) 56. (0.00004) RY*( 5) F 4 s( 7.66%)p 4.35( 33.33%)d 7.70( 59.00%) 57. (0.00004) RY*( 6) F 4 s( 8.58%)p 1.16( 9.99%)d 9.49( 81.43%) 58. (0.00002) RY*( 7) F 4 s( 66.03%)p 0.05( 3.34%)d 0.46( 30.63%) 59. (0.00000) RY*( 8) F 4 s( 40.63%)p 1.32( 53.63%)d 0.14( 5.74%) 60. (0.00000) RY*( 9) F 4 s( 6.23%)p 0.66( 4.13%)d14.39( 89.64%) 61. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 1.61%)d61.23( 98.39%) 62. (0.14936) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 0.2593 0.0483 -0.0011 0.0000 -0.0078 0.0016 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 -0.1454 -0.3586 ( 31.92%) -0.5650* F 2 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0088 0.0000 0.9627 0.0013 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0372 -0.0219 63. (0.18172) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2389 -0.0018 0.0000 0.0023 0.0018 0.0000 0.2660 0.1726 0.0000 -0.7052 0.0479 0.0020 0.0001 0.0187 -0.1063 -0.5658 ( 20.01%) -0.4473* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.0009 0.0000 0.0357 -0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 -0.0001 -0.0363 64. (0.18172) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.82( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2389 0.0018 0.0000 -0.0023 -0.0018 0.0000 -0.2660 -0.1726 0.0000 -0.7052 0.0479 -0.0020 0.0001 0.0187 0.1063 0.5658 ( 20.01%) -0.4473* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 -0.0009 0.0000 -0.0357 0.0016 0.9603 0.0036 0.0000 0.0000 -0.0008 0.0001 0.0363 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 2.8 270.0 146.3 89.5 149.1 178.0 268.4 4.9 3. BD ( 1)Cl 1 - F 4 177.2 270.0 33.7 89.5 149.1 2.0 268.4 4.9 12. LP ( 1)Cl 1 -- -- 90.0 179.2 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 359.5 -- -- -- -- 16. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 359.5 -- -- -- -- 19. LP ( 3) F 3 -- -- 89.7 89.5 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 359.5 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.3 89.5 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 2.8 270.0 146.3 89.5 149.1 178.0 268.4 4.9 64. BD*( 1)Cl 1 - F 4 177.2 270.0 33.7 89.5 149.1 2.0 268.4 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.87 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.87 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.72 2.74 0.041 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.20 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.65 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.72 2.74 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.20 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.65 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.87 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.47 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 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.42 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 2.40 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.11 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.42 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 2.40 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.11 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.68 0.17 0.197 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.68 0.17 0.197 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.10 2.01 0.139 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 0.57 2.01 0.100 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 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 0.57 2.01 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.10 2.01 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73303 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85714 -0.56998 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85714 -0.56998 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75619 5. CR ( 2)Cl 1 1.99998 -10.65275 6. CR ( 3)Cl 1 2.00000 -7.43017 7. CR ( 4)Cl 1 1.99998 -7.44580 8. CR ( 5)Cl 1 1.99998 -7.44714 9. CR ( 1) F 2 1.99998 -24.62902 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56099 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44544 13. LP ( 2)Cl 1 1.99924 -0.90480 62(g) 14. LP ( 1) F 2 1.99938 -1.23973 63(v),64(v) 15. LP ( 2) F 2 1.99622 -0.46716 26(v) 16. LP ( 3) F 2 1.97236 -0.46470 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14688 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40018 25(v) 19. LP ( 3) F 3 1.93550 -0.41610 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14688 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40018 25(v) 22. LP ( 3) F 4 1.93550 -0.41610 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70260 24. RY*( 2)Cl 1 0.00813 0.42654 25. RY*( 3)Cl 1 0.00687 0.72590 26. RY*( 4)Cl 1 0.00375 0.70990 27. RY*( 5)Cl 1 0.00167 0.51637 28. RY*( 6)Cl 1 0.00045 0.83115 29. RY*( 7)Cl 1 0.00030 0.39392 30. RY*( 8)Cl 1 0.00015 0.51520 31. RY*( 9)Cl 1 0.00000 4.12440 32. RY*( 1) F 2 0.00077 1.45603 33. RY*( 2) F 2 0.00034 1.86085 34. RY*( 3) F 2 0.00032 1.70333 35. RY*( 4) F 2 0.00008 1.64140 36. RY*( 5) F 2 0.00003 1.78860 37. RY*( 6) F 2 0.00004 2.00096 38. RY*( 7) F 2 0.00002 1.87158 39. RY*( 8) F 2 0.00000 3.29821 40. RY*( 9) F 2 0.00000 1.31708 41. RY*( 10) F 2 0.00000 1.61025 42. RY*( 1) F 3 0.00063 1.68646 43. RY*( 2) F 3 0.00021 1.48732 44. RY*( 3) F 3 0.00020 1.74577 45. RY*( 4) F 3 0.00007 1.35834 46. RY*( 5) F 3 0.00004 1.69907 47. RY*( 6) F 3 0.00004 2.17404 48. RY*( 7) F 3 0.00002 2.53919 49. RY*( 8) F 3 0.00000 2.43936 50. RY*( 9) F 3 0.00000 1.94225 51. RY*( 10) F 3 0.00001 1.83091 52. RY*( 1) F 4 0.00063 1.68646 53. RY*( 2) F 4 0.00021 1.48732 54. RY*( 3) F 4 0.00020 1.74577 55. RY*( 4) F 4 0.00007 1.35834 56. RY*( 5) F 4 0.00004 1.69907 57. RY*( 6) F 4 0.00004 2.17404 58. RY*( 7) F 4 0.00002 2.53919 59. RY*( 8) F 4 0.00000 2.43936 60. RY*( 9) F 4 0.00000 1.94225 61. RY*( 10) F 4 0.00001 1.83091 62. BD*( 1)Cl 1 - F 2 0.14936 -0.00300 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18172 0.16345 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18172 0.16345 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45058 ( 98.7513%) Valence non-Lewis 0.51281 ( 1.1655%) Rydberg non-Lewis 0.03662 ( 0.0832%) ------------------------------- 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 --- -0.0035 -0.0034 0.0024 0.9722 5.2314 12.1640 Low frequencies --- 304.5786 309.1024 400.8945 Diagonal vibrational polarizability: 5.0961880 6.0584049 17.7662684 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A" Frequencies -- 304.5786 309.1023 400.8945 Red. masses -- 21.4780 24.5134 19.3607 Frc consts -- 1.1739 1.3799 1.8333 IR Inten -- 13.4952 18.0914 0.9447 Atom AN X Y Z X Y Z X Y Z 1 17 -0.01 0.39 0.00 0.59 0.00 0.00 0.00 0.00 -0.15 2 9 0.00 0.42 0.00 0.06 0.01 0.00 0.00 0.00 0.77 3 9 0.00 -0.57 -0.08 -0.57 -0.01 0.00 0.00 -0.36 -0.25 4 9 0.00 -0.57 0.08 -0.57 -0.01 0.00 0.00 0.36 -0.25 4 5 6 A' A' A" Frequencies -- 540.9384 735.4075 752.4951 Red. masses -- 19.0528 22.7466 25.3127 Frc consts -- 3.2848 7.2481 8.4449 IR Inten -- 2.7531 38.0006 370.4984 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.06 0.00 0.00 0.48 0.00 0.00 0.00 0.63 2 9 0.00 0.22 0.00 -0.01 -0.84 0.00 0.00 0.00 -0.07 3 9 0.00 -0.06 0.69 0.00 -0.03 0.17 0.00 0.06 -0.54 4 9 0.00 -0.06 -0.69 0.00 -0.03 -0.17 0.00 -0.06 -0.54 ------------------- - 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 -- 139.47434 404.40209 543.87634 X 0.00000 0.00939 0.99996 Y 0.00000 0.99996 -0.00939 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62100 0.21418 0.15925 Rotational constants (GHZ): 12.93959 4.46274 3.31829 Zero-point vibrational energy 18203.7 (Joules/Mol) 4.35078 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.22 444.73 576.80 778.29 1058.09 (Kelvin) 1082.67 Zero-point correction= 0.006933 (Hartree/Particle) Thermal correction to Energy= 0.011286 Thermal correction to Enthalpy= 0.012230 Thermal correction to Gibbs Free Energy= -0.020648 Sum of electronic and zero-point Energies= -759.458383 Sum of electronic and thermal Energies= -759.454031 Sum of electronic and thermal Enthalpies= -759.453087 Sum of electronic and thermal Free Energies= -759.485965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.082 13.406 69.198 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.932 Vibrational 5.305 7.444 4.798 Vibration 1 0.695 1.665 1.392 Vibration 2 0.698 1.656 1.367 Vibration 3 0.767 1.468 0.959 Vibration 4 0.896 1.160 0.563 Q Log10(Q) Ln(Q) Total Bot 0.314372D+10 9.497444 21.868673 Total V=0 0.485943D+13 12.686586 29.211943 Vib (Bot) 0.144648D-02 -2.839689 -6.538625 Vib (Bot) 1 0.622775D+00 -0.205669 -0.473570 Vib (Bot) 2 0.612067D+00 -0.213201 -0.490914 Vib (Bot) 3 0.444305D+00 -0.352318 -0.811243 Vib (Bot) 4 0.292629D+00 -0.533682 -1.228849 Vib (V=0) 0.223590D+01 0.349453 0.804645 Vib (V=0) 1 0.129865D+01 0.113494 0.261328 Vib (V=0) 2 0.129033D+01 0.110702 0.254900 Vib (V=0) 3 0.116889D+01 0.067772 0.156050 Vib (V=0) 4 0.107934D+01 0.033157 0.076347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626975D+05 4.797250 11.046077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000092281 -0.000098287 0.000000000 2 9 -0.000163764 -0.000006741 0.000000000 3 9 0.000035741 0.000052514 -0.000001610 4 9 0.000035741 0.000052514 0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163764 RMS 0.000066531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163786 RMS 0.000067088 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 0.24989 R2 0.01632 0.20636 R3 0.01632 0.01170 0.20636 A1 0.01150 0.01129 -0.01596 0.19206 A2 0.01150 -0.01596 0.01129 -0.14525 0.19206 A3 0.02299 -0.00467 -0.00467 0.04681 0.04681 A4 -0.00021 0.00004 0.00004 -0.00044 -0.00043 D1 -0.00002 0.00001 0.00001 0.00006 0.00006 A3 A4 D1 A3 0.09362 A4 -0.00087 0.00003 D1 0.00013 -0.00018 0.00179 ITU= 0 Eigenvalues --- 0.00181 0.13150 0.18963 0.21111 0.26580 Eigenvalues --- 0.34234 Angle between quadratic step and forces= 80.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060407 RMS(Int)= 0.00001561 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12118 -0.00016 0.00000 -0.00060 -0.00060 3.12058 R2 3.26641 0.00000 0.00000 0.00005 0.00005 3.26645 R3 3.26641 0.00000 0.00000 0.00005 0.00005 3.26645 A1 1.52106 -0.00004 0.00000 -0.00023 -0.00023 1.52083 A2 1.52106 -0.00004 0.00000 -0.00023 -0.00023 1.52083 A3 3.04212 -0.00008 0.00000 -0.00046 -0.00046 3.04166 A4 3.14251 0.00000 0.00000 -0.00093 -0.00093 3.14157 D1 -0.00918 0.00002 0.00000 0.00936 0.00936 0.00018 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-1.549029D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6517 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.7285 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7285 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.1502 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1502 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.3005 -DE/DX = -0.0001 ! ! A4 L(3,1,4,2,-2) 180.0523 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -0.5259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|Cl1F3|MC4716|24- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|Cl,-2.7032165477,1.7761824275,1 .29|F,-1.0515684374,1.7817804055,1.29|F,-2.6172775022,1.7756858494,-0. 4363714797|F,-2.6172775022,1.7756858494,3.0163714797||Version=EM64W-G0 9RevD.01|State=1-A'|HF=-759.4653167|RMSD=3.780e-010|RMSF=6.653e-005|Ze roPoint=0.0069334|Thermal=0.0112858|Dipole=-0.3298645,-0.0003039,0.|Di poleDeriv=1.0758554,0.0017956,0.,0.0016027,0.6243783,0.,0.,0.,2.746585 8,-0.5091044,-0.0016248,0.,-0.0014464,-0.0772773,0.,0.,0.,-0.291306,-0 .2833755,-0.0000854,0.1498855,-0.0000782,-0.2735505,0.0000714,-0.06527 43,-0.0003023,-1.2276399,-0.2833755,-0.0000854,-0.1498855,-0.0000782,- 0.2735505,-0.0000714,0.0652743,0.0003023,-1.2276399|Polar=18.6546933,0 .0279861,10.5981424,0.,0.,32.9796305|PG=CS [SG(Cl1F1),X(F2)]|NImag=0|| 0.29166589,0.00079790,0.06228672,0.,0.,0.41798333,-0.23042072,-0.00078 817,0.,0.24988887,-0.00079509,0.00340254,0.,0.00086701,0.00027841,0.,0 .,-0.04854361,0.,0.,0.06930206,-0.03062259,-0.00000487,0.03244969,-0.0 0973408,-0.00003596,-0.03261179,0.03576603,-0.00000140,-0.03284463,0.0 0004080,-0.00003942,-0.00184047,-0.00011496,0.00007592,0.01735211,0.02 996981,0.00007624,-0.18471986,-0.01682551,-0.00005148,-0.01037923,-0.0 0649110,0.00002470,0.20615010,-0.03062259,-0.00000487,-0.03244969,-0.0 0973408,-0.00003596,0.03261179,0.00459063,-0.00003510,-0.00665320,0.03 576603,-0.00000140,-0.03284463,-0.00004080,-0.00003942,-0.00184047,0.0 0011496,-0.00003510,0.01733299,-0.00004945,0.00007592,0.01735211,-0.02 996981,-0.00007624,-0.18471986,0.01682551,0.00005148,-0.01037923,0.006 65320,0.00004945,-0.01105102,0.00649110,-0.00002470,0.20615010||-0.000 09228,0.00009829,0.,0.00016376,0.00000674,0.,-0.00003574,-0.00005251,0 .00000161,-0.00003574,-0.00005251,-0.00000161|||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 10:34:34 2017.