Gaussian 09 GINC-KIMIK2070 CBGUSER 000156131 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 437.55566099999976 0 1 AuxInfo=1/0/N:26,27,28,20,21,22,23,24,25,14,15,16,8,9,10,11,12,13,17,18,19,1,2,3,5,6,7,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46ClClClPOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;;s5;s6;s7;s8s11;s9s12;s10s13;s1s8;s2s9;s3s10;s11;s12;s13;s17s20;s18s21;s19s22;s8;s9;s10;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12879.inp" -scrdir="/scratch/" chk=000156131.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 28 28 17 18 19 5 6 7 11 12 13 14 17 26 15 18 27 16 19 28 14 20 15 21 16 22 29 30 31 23 24 25 23 32 24 33 25 34 35 36 37 38 39 40 41 42 43 44 45 46 1.726 1.726 1.726 1.6227 1.6198 1.6182 1.3611 1.3723 1.3728 1.3949 1.395 1.4945 1.3948 1.3949 1.4947 1.3949 1.3949 1.4946 1.3949 1.3947 1.3893 1.3892 1.3891 1.3889 1.0873 1.0869 1.0869 1.3949 1.395 1.395 1.3949 1.0866 1.3949 1.0863 1.3949 1.0863 1.087 1.087 1.087 1.095 1.095 1.0957 1.0956 1.095 1.0951 1.0956 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 4 4 4 14 14 17 15 15 18 16 16 19 5 5 14 6 6 15 7 7 16 8 8 11 9 9 12 10 10 13 1 1 8 2 2 9 3 3 10 11 11 23 12 12 24 13 13 25 17 17 20 18 18 21 19 19 22 8 8 8 38 38 39 9 9 9 41 41 42 10 10 10 44 44 45 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 7 7 11 12 13 17 26 26 18 27 27 19 28 28 14 20 20 15 21 21 16 22 22 11 29 29 12 30 30 13 31 31 8 23 23 9 24 24 10 25 25 23 32 32 24 33 33 25 34 34 20 35 35 21 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 98.1311 98.2627 98.3114 127.0595 125.1909 125.6922 119.9942 118.3615 121.6443 120.0007 118.3616 121.6376 119.9949 118.3625 121.6426 120.0157 119.9817 120.0025 119.609 119.5873 120.8037 119.5911 119.5701 120.8387 120.0026 120.0525 119.9416 119.6021 120.743 119.652 119.5841 120.7505 119.6621 121.3087 118.6954 119.9959 121.3187 118.6895 119.9918 121.3169 118.6854 119.9977 120.0009 120.3295 119.6696 119.5993 121.338 119.0588 119.586 121.3253 119.0848 120.0039 120.9097 119.0864 120.0024 120.9013 119.0961 119.9986 120.9052 119.096 110.566 110.5668 111.9179 109.477 107.0971 107.084 111.8531 110.5939 110.5373 107.1636 107.0302 109.5333 111.8469 110.5408 110.5983 107.0292 107.1682 109.5277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 7 5 7 5 6 4 4 4 4 4 4 17 17 26 26 14 14 26 26 14 14 14 17 17 17 18 18 27 27 15 15 27 27 15 15 15 18 18 18 19 19 28 28 16 16 28 28 16 16 16 19 19 19 5 5 20 20 5 5 14 14 6 6 21 21 6 6 15 15 7 7 22 22 7 7 16 16 1 1 8 8 2 2 9 9 3 3 10 10 11 11 32 32 12 12 33 33 13 13 34 34 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 6 6 7 7 11 11 12 12 13 13 14 14 14 14 17 17 17 17 26 26 26 26 26 26 15 15 15 15 18 18 18 18 27 27 27 27 27 27 16 16 16 16 19 19 19 19 28 28 28 28 28 28 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25 25 11 11 12 12 13 13 14 20 15 21 16 22 11 29 11 29 1 23 1 23 38 39 40 38 39 40 12 30 12 30 2 24 2 24 41 42 43 41 42 43 13 31 13 31 3 25 3 25 44 45 46 44 45 46 8 29 8 29 23 32 23 32 9 30 9 30 24 33 24 33 10 31 10 31 25 34 25 34 20 35 20 35 21 36 21 36 22 37 22 37 17 35 17 35 18 36 18 36 19 37 19 37 -179.9969 80.3141 179.9982 -80.3543 -179.9969 80.4678 59.9752 -120.0033 119.98 -59.9972 -120.0184 59.9896 0.004 179.3406 179.9514 -0.712 179.9938 -0.0103 0.0482 -179.9559 119.3068 -119.2839 0.0035 -60.7467 60.6626 179.95 0.0037 179.3731 179.9505 -0.68 179.9919 -0.006 0.0468 -179.9511 -0.2223 119.1411 -119.3797 179.7236 -60.9129 60.5663 -0.005 -179.338 179.9457 0.6127 179.991 -0.0038 0.042 -179.9529 0.402 119.5565 -118.9662 -179.6482 -60.4937 60.9836 -179.9838 0.6788 -0.0053 -179.3427 179.9914 0.0092 0.0129 -179.9693 -179.9812 0.6424 -0.0042 -179.3806 179.9839 -0.7521 0.007 179.2709 -179.982 -0.6416 0.0098 179.3502 179.9861 0.7094 -0.0057 -179.2824 -179.9861 -0.0136 0.0179 179.9904 -179.9891 0.1509 0.0088 -179.8512 -179.9871 -0.1303 0.0079 179.8647 -0.0192 -179.9922 179.9631 -0.0099 -0.0092 179.8532 -179.2901 0.5724 -0.0032 -179.8625 179.2898 -0.5696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 238 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 119954 LenC2= 18629 LenP2D= 54697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.38D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00247 0.00465 0.00808 0.00839 0.00931 0.01179 0.01602 0.01604 0.01613 0.01784 0.02142 0.02154 0.02154 0.02156 0.02156 0.02157 0.02159 0.02160 0.02162 0.02164 0.02176 0.02177 0.02180 0.02192 0.02195 0.02201 0.02207 0.02212 0.02217 0.02219 0.02240 0.02305 0.02369 0.02518 0.02972 0.07193 0.07216 0.07218 0.07252 0.07306 0.07319 0.12551 0.15641 0.15779 0.15889 0.15957 0.15981 0.15994 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16010 0.16018 0.16041 0.16082 0.16211 0.17348 0.18573 0.18917 0.21164 0.21422 0.22298 0.22392 0.22572 0.23476 0.23519 0.23715 0.24431 0.24579 0.24689 0.24749 0.24981 0.24996 0.25008 0.25014 0.25120 0.25406 0.25520 0.27718 0.29356 0.32929 0.32933 0.32951 0.32971 0.33777 0.34168 0.34177 0.34185 0.34229 0.34232 0.34242 0.34246 0.34248 0.34643 0.35126 0.35153 0.35159 0.35168 0.35184 0.35206 0.35243 0.35255 0.35559 0.39617 0.41348 0.42438 0.42682 0.42725 0.42874 0.42948 0.43025 0.45029 0.46344 0.46451 0.46496 0.46540 0.46578 0.46636 0.46959 0.47063 0.47294 0.47452 0.48076 0.50392 0.50841 0.52192 0.60377 RFO step: Lambda=-7.53769831D-09. 1 2 0.00090890 0.00000042 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.45765 3.45768 3.45759 3.33282 3.34082 3.41473 2.68502 2.68331 2.68196 2.67926 2.67953 2.86125 2.67824 2.67950 2.86090 2.67731 2.68052 2.86099 2.66788 2.67114 2.66629 2.67053 2.66858 2.67174 2.06856 2.06762 2.06883 2.66011 2.65928 2.65852 2.66745 2.06553 2.66821 2.06874 2.66817 2.06959 2.06663 2.06668 2.06664 2.08898 2.08882 2.08322 2.08288 2.08888 2.08886 2.08296 2.08890 2.08875 1.55253 1.75102 1.70689 2.12699 2.09305 2.09283 2.03525 2.11261 2.13532 2.03699 2.11090 2.13529 2.03720 2.11206 2.13390 2.05627 2.10753 2.11654 2.03770 2.13023 2.11376 2.04818 2.12397 2.11002 2.11235 2.09474 2.07601 2.11311 2.10038 2.06968 2.11485 2.09571 2.07262 2.07894 2.05762 2.14661 2.07975 2.05828 2.14515 2.07968 2.05867 2.14483 2.06888 2.09779 2.11638 2.07203 2.11125 2.09973 2.07468 2.10849 2.09972 2.08664 2.09646 2.10002 2.08523 2.09637 2.10153 2.08472 2.09720 2.10124 1.93841 1.94118 1.93750 1.86002 1.89124 1.89284 1.93681 1.93808 1.94131 1.89167 1.89365 1.85973 1.93733 1.93960 1.93915 1.89210 1.89283 1.86025 2.87853 1.17272 3.09913 -1.43384 -2.30454 2.40164 1.97925 -1.24229 2.23535 -0.96440 -2.17611 1.01329 0.00586 3.13344 -3.13293 -0.00536 3.13894 -0.00953 -0.00549 3.12922 2.09150 -2.12319 -0.01390 -1.04714 1.02137 3.13066 0.01254 -3.13520 -3.13180 0.00364 3.13635 -0.01022 -0.00246 3.13416 -0.00988 2.09537 -2.11982 3.12881 -1.04913 1.01887 -0.00792 3.13256 3.14008 -0.00263 -3.13683 0.00848 -0.00173 -3.13960 -0.00803 2.09913 -2.11582 3.14033 -1.03570 1.03254 3.06620 -0.06152 0.00499 -3.12273 -3.07129 0.05337 -0.01244 3.11223 3.08031 -0.05523 -0.00370 -3.13925 -3.08904 0.03212 -0.00811 3.11305 -3.09486 0.04783 -0.00067 -3.14117 3.10122 -0.01395 0.00911 -3.10606 3.13702 0.00686 0.00223 -3.12793 3.13546 0.00493 -0.00122 -3.13175 -3.13820 -0.00501 -0.00028 3.13291 0.00882 3.13896 -3.11565 0.01448 0.01044 3.14094 -3.11086 0.01964 -0.00858 3.14144 3.10673 -0.02644 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00004 0.00010 0.00006 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00021 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0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00008 0.00008 0.00010 0.00010 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00009 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00069 -0.00077 -0.00071 -0.00079 -0.00029 -0.00031 0.00006 0.00006 0.00126 0.00125 0.00053 0.00057 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00017 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00012 -0.00013 -0.00013 -0.00011 -0.00011 -0.00012 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00040 0.00042 0.00042 0.00037 0.00039 0.00039 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00010 0.00001 0.00010 0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00006 -0.00007 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 3.45758 3.45761 3.45754 3.33283 3.34080 3.41485 2.68504 2.68331 2.68194 2.67923 2.67956 2.86126 2.67823 2.67951 2.86090 2.67732 2.68052 2.86100 2.66789 2.67112 2.66629 2.67055 2.66858 2.67175 2.06856 2.06762 2.06883 2.66011 2.65928 2.65854 2.66746 2.06552 2.66821 2.06874 2.66816 2.06959 2.06663 2.06669 2.06665 2.08899 2.08882 2.08322 2.08288 2.08888 2.08886 2.08296 2.08890 2.08876 1.55254 1.75094 1.70696 2.12709 2.09315 2.09282 2.03526 2.11262 2.13531 2.03702 2.11090 2.13527 2.03722 2.11205 2.13390 2.05622 2.10756 2.11655 2.03763 2.13032 2.11374 2.04823 2.12392 2.11002 2.11235 2.09476 2.07599 2.11312 2.10037 2.06967 2.11485 2.09569 2.07264 2.07894 2.05764 2.14659 2.07976 2.05830 2.14511 2.07969 2.05868 2.14481 2.06886 2.09782 2.11638 2.07203 2.11127 2.09970 2.07468 2.10845 2.09975 2.08667 2.09645 2.10000 2.08525 2.09636 2.10152 2.08473 2.09718 2.10125 1.93841 1.94119 1.93750 1.86002 1.89123 1.89284 1.93682 1.93808 1.94132 1.89166 1.89365 1.85972 1.93732 1.93961 1.93914 1.89211 1.89282 1.86025 2.87784 1.17195 3.09842 -1.43463 -2.30483 2.40133 1.97931 -1.24224 2.23661 -0.96315 -2.17557 1.01386 0.00590 3.13344 -3.13290 -0.00536 3.13895 -0.00953 -0.00548 3.12923 2.09132 -2.12337 -0.01407 -1.04731 1.02118 3.13049 0.01253 -3.13519 -3.13179 0.00368 3.13636 -0.01023 -0.00246 3.13414 -0.01001 2.09524 -2.11996 3.12870 -1.04924 1.01875 -0.00792 3.13257 3.14004 -0.00265 -3.13684 0.00848 -0.00170 -3.13956 -0.00763 2.09956 -2.11539 3.14069 -1.03531 1.03293 3.06616 -0.06153 0.00495 -3.12274 -3.07128 0.05347 -0.01242 3.11233 3.08034 -0.05523 -0.00367 -3.13924 -3.08906 0.03208 -0.00814 3.11300 -3.09482 0.04786 -0.00067 -3.14118 3.10117 -0.01398 0.00910 -3.10605 3.13698 0.00683 0.00219 -3.12796 3.13544 0.00492 -0.00121 -3.13173 -3.13820 -0.00501 -0.00029 3.13290 0.00884 3.13897 -3.11572 0.01441 0.01045 3.14094 -3.11083 0.01966 -0.00856 3.14145 3.10672 -0.02645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.004646 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.948026e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 28 28 17 18 19 5 6 7 11 12 13 14 17 26 15 18 27 16 19 28 14 20 15 21 16 22 29 30 31 23 24 25 23 32 24 33 25 34 35 36 37 38 39 40 41 42 43 44 45 46 1.8297 1.8297 1.8297 1.7637 1.7679 1.807 1.4209 1.4199 1.4192 1.4178 1.4179 1.5141 1.4173 1.4179 1.5139 1.4168 1.4185 1.514 1.4118 1.4135 1.4109 1.4132 1.4122 1.4138 1.0946 1.0941 1.0948 1.4077 1.4072 1.4068 1.4116 1.093 1.412 1.0947 1.4119 1.0952 1.0936 1.0936 1.0936 1.1054 1.1054 1.1024 1.1022 1.1054 1.1054 1.1023 1.1054 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 4 4 4 14 14 17 15 15 18 16 16 19 5 5 14 6 6 15 7 7 16 8 8 11 9 9 12 10 10 13 1 1 8 2 2 9 3 3 10 11 11 23 12 12 24 13 13 25 17 17 20 18 18 21 19 19 22 8 8 8 38 38 39 9 9 9 41 41 42 10 10 10 44 44 45 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 7 7 11 12 13 17 26 26 18 27 27 19 28 28 14 20 20 15 21 21 16 22 22 11 29 29 12 30 30 13 31 31 8 23 23 9 24 24 10 25 25 23 32 32 24 33 33 25 34 34 20 35 35 21 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 88.9533 100.3263 97.7974 121.8675 119.9228 119.9102 116.6114 121.0436 122.3449 116.7111 120.9457 122.343 116.7232 121.0122 122.2635 117.8154 120.7526 121.2691 116.7514 122.0534 121.1094 117.3522 121.6947 120.8954 121.0286 120.0199 118.9467 121.0725 120.3429 118.5837 121.1722 120.0753 118.7525 119.1142 117.8927 122.9919 119.1607 117.9307 122.908 119.1569 117.9531 122.8897 118.5383 120.1946 121.2598 118.7183 120.9655 120.3058 118.8703 120.8075 120.3048 119.5559 120.1183 120.3225 119.4748 120.1131 120.409 119.4455 120.1605 120.3923 111.0629 111.2214 111.0106 106.5715 108.3598 108.4515 110.9713 111.0437 111.2287 108.3844 108.498 106.5546 111.0006 111.1307 111.1052 108.4092 108.4511 106.5842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 7 5 7 5 6 4 4 4 4 4 4 17 17 26 26 14 14 26 26 14 14 14 17 17 17 18 18 27 27 15 15 27 27 15 15 15 18 18 18 19 19 28 28 16 16 28 28 16 16 16 19 19 19 5 5 20 20 5 5 14 14 6 6 21 21 6 6 15 15 7 7 22 22 7 7 16 16 1 1 8 8 2 2 9 9 3 3 10 10 11 11 32 32 12 12 33 33 13 13 34 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 6 6 7 7 11 11 12 12 13 13 14 14 14 14 17 17 17 17 26 26 26 26 26 26 15 15 15 15 18 18 18 18 27 27 27 27 27 27 16 16 16 16 19 19 19 19 28 28 28 28 28 28 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25 11 11 12 12 13 13 14 20 15 21 16 22 11 29 11 29 1 23 1 23 38 39 40 38 39 40 12 30 12 30 2 24 2 24 41 42 43 41 42 43 13 31 13 31 3 25 3 25 44 45 46 44 45 46 8 29 8 29 23 32 23 32 9 30 9 30 24 33 24 33 10 31 10 31 25 34 25 34 20 35 20 35 21 36 21 36 22 37 22 37 17 35 17 35 18 36 18 36 19 37 19 164.9275 67.1921 177.5669 -82.1532 -132.0405 137.6037 113.4025 -71.1782 128.0763 -55.2562 -124.6818 58.0572 0.3359 179.5327 -179.5038 -0.3069 179.848 -0.5462 -0.3147 179.2911 119.8338 -121.6498 -0.7962 -59.9964 58.52 179.3736 0.7186 -179.6339 -179.4387 0.2088 179.6995 -0.5854 -0.1409 179.5743 -0.5662 120.0556 -121.4569 179.2675 -60.1107 58.3768 -0.4536 179.4826 179.9132 -0.1506 -179.7271 0.4858 -0.0989 -179.886 -0.46 120.2716 -121.2275 179.9274 -59.341 59.16 175.6805 -3.5248 0.2862 -178.9191 -175.9722 3.0578 -0.7125 178.3175 176.489 -3.1646 -0.2121 -179.8658 -176.9887 1.8404 -0.4645 178.3645 -177.3226 2.7403 -0.0385 -179.9756 177.6866 -0.7993 0.5217 -177.9641 179.738 0.3932 0.1276 -179.2172 179.6487 0.2823 -0.0698 -179.4361 -179.8057 -0.2871 -0.0162 179.5025 0.5054 179.8489 -178.5139 0.8296 0.598 179.9625 -178.239 1.1255 -0.4914 179.9912 178.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.55566099999976 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11.547939 6.133199 3.082700 6.124085 7.141252 5.847834 4.868475 9.958284 4.555972 1.494587 7.998810 5.362066 3.762268 8.948499 4.529832 2.482026 10.107499 5.408845 2.523259 8.183803 6.105664 4.284001 9.277179 6.125165 3.798285 11.063594 4.259887 0.000000 4.880754 9.586104 9.449821 3.122150 2.629171 4.367997 4.247960 2.155780 7.852332 7.740027 2.154583 5.473008 5.344204 1.087345 6.695783 6.591608 3.401814 7.968821 7.833914 3.400897 5.629434 5.469652 3.877006 6.965319 6.809789 2.675733 9.153002 9.058327 0.000000 10.259817 4.887516 6.393383 3.890647 4.611350 2.616939 3.628352 8.211465 2.162634 3.984924 5.882429 2.146111 3.661019 6.925966 1.086918 3.140202 8.574339 3.405941 5.041959 6.379132 3.395803 4.788022 7.755716 3.876515 5.379959 9.364259 2.687675 4.270529 6.888044 0.000000 9.306458 6.395264 4.887555 3.891706 4.609497 3.631647 2.616786 7.652332 3.986445 2.162765 5.503330 3.664603 2.145982 6.595991 3.142296 1.086879 7.770876 5.044587 3.405926 5.666991 4.792378 3.395639 6.867683 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4.901017 8.257959 10.685418 4.228678 8.906224 12.923614 1.105378 6.800414 10.422788 3.550936 5.177514 8.540838 5.980218 8.931585 11.021102 4.977131 9.974237 13.561699 13.558075 12.815107 1.791600 1.772014 0.000000 11.119960 7.144569 4.232778 6.322470 7.643876 6.627925 4.918530 10.227199 6.071399 2.168682 8.147428 6.210704 4.055511 9.428922 5.960657 2.645451 9.805542 6.397266 3.474880 7.663984 6.556812 4.888457 8.595529 6.638276 4.650139 11.639506 6.354742 1.102254 9.930788 6.042215 2.399687 6.766322 7.071498 5.962591 8.527924 7.189730 5.610805 12.388543 11.870226 11.914323 6.376777 7.411195 5.822029 0.000000 11.414796 7.817432 3.035083 6.850729 8.308570 7.459487 5.658372 10.579972 7.157426 2.172701 8.708043 7.046101 4.500687 9.855063 7.075811 3.283614 10.192584 7.173656 2.892685 8.283032 7.092638 4.895334 9.102889 7.149500 4.228801 11.896899 7.648305 1.105397 10.325268 7.341586 3.535886 7.530480 7.395438 5.975271 9.055953 7.474824 4.979907 12.735644 11.977479 12.159100 7.836121 8.659223 7.096176 1.790651 0.000000 10.855095 8.879420 3.030579 7.161753 8.355424 7.803254 5.645501 10.376968 7.771453 2.172323 8.576943 7.609558 4.503567 9.793868 7.511953 3.288739 9.773657 8.085160 2.891090 7.886474 7.957039 4.893258 8.566452 8.183167 4.226552 11.764405 8.101362 1.105321 10.422295 7.521067 3.545977 7.034484 8.318125 5.963148 8.324137 8.684023 4.974512 12.498760 11.857840 12.168401 8.049726 9.171789 7.596911 1.791061 1.772318 0.000000 0.1436496 0.0663947 0.0485009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 304 305 305 306 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 119954 LenC2= 18092 LenP2D= 52319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.61D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 308 308 308 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2755.79900974537 -2755.93503092784 -0.136021182472 -2756.35171945658 -0.416688528744 -2756.34790963041 0.003809826173 -2756.39686281624 -0.048953185831 -2756.39851335222 -0.001650535977 -2756.39864133369 -0.000127981469 -2756.39867455166 -0.000033217976 -2756.39912428229 -0.000449730624 -2756.39913145713 -0.000007174845 -2756.39912771878 0.000003738349 -2756.39913366093 -0.000005942150 -2756.39913375250 -0.000000091564 -2756.39913375539 -0.000000002889 -2756.39913375571 -0.000000000321 -2756.39913375570 0.000000000013 -2756.39913375585 -0.000000000151 -2756.39913376 17 2.748936047808e+03 -1.277320455268e+04 4.132787630022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48087062e-01 3.70468845e-02 -2.40964798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 17 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041151881 0.015495078 -0.005502203 0.042891744 -0.003442588 -0.010174591 0.034230448 0.025876388 -0.010999114 -0.017614280 -0.012746835 -0.117932710 -0.012639518 -0.029385130 0.050862176 0.018260539 -0.047067870 0.052331781 -0.004044964 0.060777583 0.048044770 -0.004123739 -0.006627919 -0.018883319 0.008031533 0.005677501 0.018269695 0.009537108 0.000788392 0.018565456 -0.017832718 0.008701831 -0.005333175 0.003949955 -0.001541068 -0.004974765 0.002550083 0.003807440 -0.003610302 0.003755877 -0.002802799 -0.000383581 -0.004692362 -0.000816937 0.004843387 -0.004158930 -0.001113999 0.004511313 0.028356685 -0.007287090 0.010649526 -0.031296437 -0.000229570 -0.001042836 -0.026278027 -0.017135618 -0.000613737 0.005473279 0.003041652 0.013259345 0.000196962 -0.006670451 -0.015572175 -0.003235961 0.004855429 -0.016191329 -0.000811041 0.002425657 0.008254262 -0.000434553 -0.003517515 -0.009116430 -0.001954969 0.002121190 -0.009328589 -0.002035884 -0.002260271 -0.006718630 0.003107772 0.002366863 0.005903312 0.003910009 0.000070914 0.006027914 0.001509913 -0.002535149 -0.003961947 -0.000915218 0.001191999 0.003704358 -0.000114046 -0.001341846 0.003867060 0.004388306 0.000020229 0.002990594 -0.005367596 -0.001069040 -0.002175975 -0.005015382 -0.002151988 -0.002148584 -0.003367603 0.002729821 0.002879693 0.003072709 -0.001598050 -0.004176310 0.001796864 0.002798086 -0.004332477 -0.008144798 -0.000181456 -0.001201357 -0.006181730 0.004491416 -0.003187764 0.003966969 -0.002595313 -0.001798988 -0.003697081 0.001001910 0.003473482 0.007776328 -0.002613827 0.000505066 0.007953883 0.002365531 -0.001704980 -0.002616608 -0.002640222 0.003562705 0.007979288 0.002273853 -0.001650290 0.005029072 0.006493788 0.000210265 0.117932710 0.017437054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2756.46628018168 -2756.46629440664 -0.000014224964 -2756.46629430873 0.000000097909 -2756.46629446237 -0.000000153635 -2756.46629447975 -0.000000017386 -2756.46629448319 -0.000000003438 -2756.46629448342 -0.000000000224 -2756.46629448348 -0.000000000065 -2756.46629448 8 2.746340205884e+03 -1.248045726097e+04 3.988168815434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.02634 0.06621 -0.00546 0.00321 -0.02133 -0.00290 -0.01041 0.01922 0.00045 -0.00142 -0.00228 -0.00785 -0.00429 0.00057 -0.00530 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97462 1.01025 1.08795 0.92718 1.78795 1.79682 1.80277 0.22852 0.22794 0.22754 0.73411 0.84603 0.92101 0.68782 0.85462 0.96995 0.74383 1.22402 0.97461 1.01026 1.08780 0.92756 1.78264 1.80169 1.80322 0.22892 0.22797 0.22714 0.66678 0.90360 0.93069 0.58792 0.96883 0.95675 0.74383 1.22402 0.97462 1.01025 1.08785 0.92753 1.80134 1.78501 1.80119 0.22746 0.22880 0.22776 0.90486 0.69629 0.89996 0.93401 0.63426 0.94514 0.74281 1.22639 0.96553 1.01669 1.12339 0.79717 1.82233 1.82153 1.83059 0.16874 0.16885 0.16561 0.43893 0.43214 0.56051 0.17727 0.15573 0.37276 1.13239 0.85934 0.94074 0.94763 0.98756 1.15515 1.26929 0.28095 0.44430 0.51301 1.13241 0.85931 0.94250 0.95317 1.01835 1.13479 1.25364 0.29430 0.44303 0.49393 1.13243 0.85931 0.94085 0.95278 1.25142 1.00253 1.14528 0.49792 0.28216 0.47038 1.17442 0.81400 0.75964 0.35588 0.89634 0.84761 0.83064 -0.08193 -0.15887 -0.01851 1.17442 0.81400 0.76005 0.35440 0.90581 0.76659 0.90142 -0.19811 0.18989 -0.24505 1.17442 0.81399 0.75999 0.35584 0.87558 0.88601 0.81223 -0.06474 -0.19372 -0.00019 1.17446 0.81405 0.77091 0.31993 0.78799 0.84694 0.89141 0.01127 0.03700 0.03082 1.17446 0.81405 0.77305 0.31138 0.74238 0.82518 0.95922 -0.03628 0.20427 -0.13474 1.17446 0.81405 0.77208 0.31717 0.90630 0.76027 0.85896 -0.05689 0.00875 0.09857 1.17436 0.81401 0.75122 0.56152 0.88745 0.88517 0.85119 0.14780 0.23923 0.24699 1.17436 0.81401 0.75159 0.56415 0.90626 0.78601 0.93159 0.13920 0.23865 0.24170 1.17436 0.81400 0.75075 0.56210 0.87963 0.90101 0.84392 0.20658 0.16167 0.24760 1.17448 0.81388 0.74232 0.72587 0.78519 0.85289 0.89757 0.05732 0.09450 0.16859 1.17448 0.81388 0.74204 0.72238 0.74169 0.84497 0.95055 -0.00370 0.25106 0.07406 1.17448 0.81388 0.74198 0.72170 0.91003 0.75512 0.87216 0.12816 0.01704 0.17375 1.17436 0.81408 0.75251 0.54953 0.91776 0.85639 0.85011 0.11143 0.11761 0.19338 1.17435 0.81412 0.74965 0.54346 0.91329 0.79376 0.92145 0.08674 0.24909 0.11992 1.17435 0.81409 0.75078 0.53974 0.90352 0.88887 0.83469 0.16696 0.06568 0.19494 1.17438 0.81408 0.75410 0.51451 0.88308 0.88591 0.84715 -0.03215 0.19430 0.15294 1.17438 0.81409 0.75467 0.51129 0.91000 0.77264 0.93238 0.00983 0.22120 0.07659 1.17438 0.81407 0.75389 0.51878 0.87758 0.90282 0.83529 0.04734 0.07694 0.19839 1.17418 0.81433 0.72333 0.72518 0.89989 0.93018 0.90566 0.18159 0.23704 0.20091 1.17418 0.81433 0.72335 0.72538 0.92622 0.93336 0.87626 0.22013 0.23189 0.16727 1.17418 0.81433 0.72335 0.72538 0.87616 0.93597 0.92373 0.15701 0.23677 0.22540 0.51119 0.22517 0.51001 0.21966 0.51052 0.22634 0.50788 0.19904 0.51143 0.23905 0.51076 0.23821 0.51087 0.22836 0.51102 0.23221 0.51100 0.23154 0.50518 0.24544 0.50550 0.24839 0.51154 0.26245 0.51142 0.26046 0.50518 0.24584 0.50554 0.24920 0.51153 0.26193 0.50534 0.24689 0.50532 0.24716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl Cl P O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052946 -0.054244 -0.054181 1.013026 -0.530359 -0.525426 -0.535059 0.580794 0.576597 0.580590 0.315235 0.367039 0.346271 -0.558947 -0.547512 -0.541609 -0.312604 -0.311413 -0.308286 -0.337164 -0.365829 -0.333625 -0.188298 -0.177072 -0.199466 -0.792297 -0.792374 -0.792277 0.263634 0.270325 0.263143 0.293085 0.249523 0.251035 0.260767 0.256768 0.257460 0.249382 0.246105 0.226017 0.228121 0.248979 0.245260 0.226542 0.247771 0.247517 0.00000 1.76837413e-01 -7.06976663e-02 -4.04105273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4495 -0.1797 -1.0271 1.1355 -196.1266 -204.8934 -179.0077 5.6478 14.5206 6.2226 -2.7840 -11.5508 14.3349 5.6478 14.5206 6.2226 -59.9897 -119.5038 43.2639 -35.0381 -37.6302 4.9555 -0.2369 -54.7922 27.3596 -12.5690 -17918.7901 -9364.2008 -1231.5323 1980.1594 -171.0863 1341.9520 326.7830 -511.5302 274.9684 -4423.6614 -2875.2966 -1598.7273 145.8794 -62.5790 356.3468 0 -2756.4662945 6.913E-9 9.404E-6 -2.069872,-8.5877554,10.6576274,4.1989798,10.7956853,4.6263643 C01 [X(C21H18Cl3O3P1)] 0.1768374 -0.0706977 -0.4041053 @ 0.000015737 -0.000013241 0.000004726 -0.000018144 0.000004738 -0.000005957 -0.000006351 -0.000013669 0.000010965 0.000001994 -0.000018947 -0.000016867 0.000008592 -0.000007936 -0.000008374 -0.000009125 -0.000007934 0.000000341 0.000000734 0.000033444 0.000004404 0.000018278 -0.000021078 -0.000004290 -0.000009488 0.000001304 -0.000004558 -0.000004570 -0.000005060 0.000003588 -0.000017357 0.000021230 0.000017250 0.000010251 0.000002499 0.000001727 0.000002951 -0.000013790 0.000014309 -0.000012811 0.000002970 -0.000006474 -0.000000730 -0.000003838 -0.000004876 -0.000001639 -0.000001246 0.000003757 -0.000024208 0.000031052 0.000017406 0.000034555 -0.000003394 -0.000011802 0.000009834 0.000027858 -0.000003811 0.000015810 -0.000016816 0.000003433 0.000006556 0.000001565 -0.000010022 -0.000005503 0.000010935 -0.000004969 -0.000008382 -0.000005047 -0.000003986 -0.000008943 0.000003749 -0.000005248 -0.000005576 -0.000011203 0.000008725 -0.000001953 0.000003919 0.000002733 0.000002610 -0.000000149 -0.000009227 0.000003520 -0.000000240 0.000002677 0.000001471 0.000001100 0.000000432 0.000002515 -0.000001974 -0.000004078 0.000001768 -0.000000750 0.000000659 -0.000001232 -0.000000158 0.000000606 -0.000002177 0.000002218 -0.000003990 -0.000000824 -0.000001078 0.000005498 0.000002006 -0.000001867 0.000006063 0.000000615 0.000003725 -0.000006850 -0.000001659 0.000004756 0.000005009 -0.000002025 -0.000000470 0.000003062 -0.000002946 0.000002233 0.000003674 -0.000001089 0.000001376 0.000000177 0.000002532 -0.000003346 -0.000004888 0.000002673 -0.000004096 -0.000007180 0.000003037 -0.000003168 -0.000005154 -0.000000060 -0.000001881 0.000001541 -0.000000684 0.000002329 0.000003259 -0.000000566 -0.000000625 0.000006581 437.55566099999976 AuxInfo=1/0/N:26,27,28,20,21,22,23,24,25,14,15,16,8,9,10,11,12,13,17,18,19,1,2,3,5,6,7,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46ClClClPOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;;s5;s6;s7;s8s11;s9s12;s10s13;s1s8;s2s9;s3s10;s11;s12;s13;s17s20;s18s21;s19s22;s8;s9;s10;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000156131 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H18Cl3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 437.55566099999976 0 1 AuxInfo=1/0/N:26,27,28,20,21,22,23,24,25,14,15,16,8,9,10,11,12,13,17,18,19,1,2,3,5,6,7,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46ClClClPOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;;s5;s6;s7;s8s11;s9s12;s10s13;s1s8;s2s9;s3s10;s11;s12;s13;s17s20;s18s21;s19s22;s8;s9;s10;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17270.inp" -scrdir="/scratch/" chk=000156131-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000046 0.078404 0.025366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.639120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2989.4819530103 348 792 348 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.55566099999976 AuxInfo=1/0/N:26,27,28,20,21,22,23,24,25,14,15,16,8,9,10,11,12,13,17,18,19,1,2,3,5,6,7,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46ClClClPOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;;s5;s6;s7;s8s11;s9s12;s10s13;s1s8;s2s9;s3s10;s11;s12;s13;s17s20;s18s21;s19s22;s8;s9;s10;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.280908 0.000000 9.839829 10.255891 0.000000 7.184704 7.145106 7.160702 0.000000 6.028995 8.467427 8.339399 1.763655 0.000000 8.443468 6.030466 8.361366 1.767887 2.474267 0.000000 7.172431 7.361763 6.033376 1.806994 2.741941 2.693970 0.000000 2.807677 12.110839 9.537663 5.041740 3.737865 6.195735 5.621071 0.000000 11.945413 2.808332 9.266020 5.088643 6.154945 3.727071 5.133466 9.882764 0.000000 9.291698 7.961490 2.808682 5.101573 6.377021 5.949725 3.733318 8.477989 6.613677 0.000000 4.610710 9.792215 8.261263 2.788422 1.420850 3.854539 3.317516 2.463093 7.471682 6.636552 0.000000 9.777743 4.612940 8.406476 2.765163 3.864370 1.419947 3.394684 7.555113 2.462427 5.901805 5.218169 0.000000 7.439778 7.723119 4.615639 2.799470 3.923809 3.918075 1.419232 6.220053 5.822461 2.464262 4.212420 4.337300 0.000000 4.108237 10.758237 9.173702 3.788528 2.425689 4.843027 4.628961 1.417803 8.557784 7.804156 1.411780 6.200441 5.415419 0.000000 10.573858 4.108960 8.803388 3.865455 4.784081 2.410521 3.963264 8.514551 1.417263 6.112567 6.096050 1.410942 4.874864 7.200967 0.000000 8.694271 7.229164 4.108904 3.883027 5.135267 4.598069 2.418691 7.607969 5.528798 1.416772 5.548618 4.635404 1.412153 6.797721 4.853499 0.000000 1.829707 12.493132 8.980929 5.399900 4.199670 6.621058 5.515767 1.417947 10.161230 8.043957 2.781291 7.964259 5.957018 2.412835 8.786122 7.275067 0.000000 12.486073 1.829724 9.297668 5.364923 6.641098 4.200938 5.670626 10.300872 1.417929 6.851955 7.973696 2.783480 6.193081 8.947092 2.413656 5.910221 10.689189 0.000000 8.693261 9.044106 1.829681 5.385164 6.562266 6.570273 4.203810 8.086237 7.744752 1.418468 6.577220 6.704207 2.786212 7.583882 7.139375 2.413854 7.607828 7.881175 0.000000 4.105509 10.302534 7.658307 3.463981 2.463881 4.563206 3.218978 2.876314 7.881958 6.129378 1.413505 5.845747 3.887405 2.462263 6.519162 5.146259 2.436040 8.513428 6.033916 0.000000 10.469344 4.105398 8.476996 3.317244 4.652757 2.478555 4.216874 8.137150 2.872585 6.205889 5.962293 1.413184 4.874101 6.773774 2.459322 5.127502 8.668416 2.435004 6.901863 6.715811 0.000000 6.719601 8.854520 4.105071 3.359942 4.282144 4.859465 2.474181 5.729867 7.107322 2.871452 4.184024 5.420768 1.413825 5.153618 6.146474 2.458335 5.405465 7.342143 2.434276 3.798094 5.775227 0.000000 2.781945 11.690793 8.058539 4.776903 3.737694 5.959141 4.496051 2.483112 9.284504 6.932963 2.428355 7.247442 4.910349 2.820903 7.926120 6.142556 1.407672 9.908698 6.619805 1.411552 8.071693 4.511033 0.000000 11.838372 2.782144 8.930479 4.658694 6.035390 3.748774 5.309484 9.543148 2.481723 6.675435 7.345875 2.430692 5.796656 8.184283 2.820812 5.746751 10.044251 1.407232 7.500009 8.029975 1.411956 6.762284 9.394343 0.000000 7.450298 9.459951 2.782098 4.690179 5.688879 6.138041 3.747430 6.813779 7.977248 2.481629 5.519554 6.524529 2.433133 6.394339 7.176076 2.820779 6.375146 8.114272 1.406831 5.025556 6.736690 1.411936 5.513612 7.557205 0.000000 3.134586 13.215682 10.715117 6.256745 4.975931 7.365912 7.031780 1.514111 11.090266 9.833276 3.853374 8.704549 7.603334 2.552796 9.741637 9.007149 2.569121 11.421500 9.350254 4.390377 9.164179 7.018468 3.875293 10.570237 8.021769 0.000000 12.912055 3.135656 10.001322 6.354012 7.282660 4.958469 6.125584 10.992087 1.513921 7.296246 8.550455 3.851508 6.777357 9.707327 2.550932 6.287182 11.165051 2.568914 8.557783 8.815252 4.386476 8.139581 10.193401 3.874058 8.943323 12.252165 0.000000 10.708467 7.879421 3.134209 6.357639 7.684664 6.944425 4.967847 9.954109 6.839288 1.513973 8.040683 6.657115 3.853680 9.253817 6.614372 2.551392 9.488696 7.063778 2.568447 7.509123 6.917904 4.385420 8.324445 7.111322 3.873357 11.328192 7.277966 0.000000 4.988098 10.549800 9.785892 3.893425 2.622534 4.771296 5.094310 2.182041 8.483081 8.361532 2.165009 6.074647 5.952280 1.094635 7.171504 7.314929 3.416373 8.762984 8.182252 3.442161 6.507038 5.756734 3.915165 7.911349 7.010563 2.768412 9.702801 9.794172 0.000000 10.217208 4.991231 8.980986 4.040880 4.645292 2.592556 3.862858 8.304973 2.184606 6.221315 5.873878 2.159885 4.898658 7.053572 1.094139 4.900888 8.467240 3.418501 7.277595 6.151153 3.436865 6.217097 7.532346 3.914512 7.298714 9.589286 2.771217 6.732808 7.132165 0.000000 9.344051 6.480945 4.988939 4.054109 5.292295 4.329310 2.608778 8.136494 4.676525 2.181824 5.905108 4.167155 2.163339 7.222367 4.099904 1.094776 7.850599 5.203235 3.417631 5.565870 4.790135 3.438423 6.677122 5.270812 3.915224 9.562521 5.291717 2.767679 7.683943 4.093625 0.000000 4.970058 9.740418 7.145453 3.345278 2.704523 4.282751 2.574689 3.969028 7.262894 5.389679 2.178717 5.445371 3.251513 3.449097 5.936972 4.357464 3.435899 7.990817 5.475173 1.093034 6.425380 3.452168 2.188254 7.652868 4.666802 5.482977 8.087964 6.685320 4.335867 5.489685 4.687784 0.000000 10.073102 4.961798 8.445797 3.119396 4.450914 2.743048 4.357853 7.655019 3.967047 6.418135 5.674756 2.188038 4.944022 6.309438 3.453542 5.408777 8.298342 3.430353 6.901970 6.561623 1.094731 5.603741 7.848356 2.179915 6.564537 8.570479 5.480852 7.279069 5.946052 4.339528 5.283801 6.432762 0.000000 5.793431 9.422092 4.962099 3.175468 3.763971 4.852189 2.733485 4.712103 7.588464 3.966267 3.417502 5.637843 2.187315 4.216358 6.509657 3.452613 4.457989 7.819119 3.430069 3.133274 5.996137 1.095178 3.734184 7.126865 2.180259 5.954426 8.698408 5.480181 4.846615 6.557440 4.341682 3.096020 5.680441 0.000000 2.891393 12.228539 7.878231 5.527392 4.635302 6.683503 4.921453 3.464684 9.791441 6.904448 3.426624 7.907582 5.156433 3.914345 8.465096 6.245144 2.173126 10.482304 6.561997 2.178803 8.785923 4.733464 1.093611 10.056440 5.551792 4.741836 10.598930 8.222434 5.008675 8.000283 6.799218 2.530931 8.636284 4.108032 0.000000 12.483187 2.891793 9.225107 5.363429 6.793288 4.650519 6.120029 10.143891 3.463652 7.194123 8.062354 3.428882 6.469367 8.798913 3.914309 6.410119 10.709839 2.172699 7.921897 8.805266 2.180115 7.300947 10.133872 1.093642 7.987021 11.087416 4.741214 7.587567 8.454810 5.008111 6.032107 8.491188 2.518010 7.653965 10.823392 0.000000 7.226084 10.405517 2.892771 5.395724 6.258415 6.966764 4.646866 6.820472 8.990902 3.464015 5.901102 7.427551 3.430716 6.584118 8.168875 3.914268 6.353829 9.066707 2.172825 5.405808 7.563779 2.179899 5.657291 8.417364 1.093619 7.900780 10.001095 4.740899 7.212068 8.307542 5.008799 5.222140 7.273446 2.517969 5.662908 8.774775 0.000000 3.046370 13.989977 11.555322 7.067459 5.635611 8.050026 7.754155 2.172005 11.761149 10.631636 4.494880 9.427921 8.391292 3.281706 10.384696 9.776013 2.896951 12.179371 10.184980 4.893171 9.983132 7.864992 4.229144 11.394184 8.879087 1.105441 12.854647 12.109129 3.531328 10.142276 10.287134 5.962855 9.446765 6.824536 4.977553 11.960026 8.772310 0.000000 3.021959 13.778917 10.543151 6.769255 5.682438 8.045703 7.477235 2.173927 11.745294 9.952023 4.508688 9.338509 7.863334 3.293757 10.422607 9.261324 2.889931 12.008090 9.319274 4.905607 9.709045 7.095169 4.231317 11.098776 7.944123 1.105356 12.944201 11.460967 3.552066 10.320603 9.919126 5.984240 9.055288 6.005377 4.979811 11.555776 7.673913 1.772234 0.000000 4.233172 12.896646 11.136294 6.173321 4.930944 7.170231 7.206286 2.169036 10.882728 10.153264 4.056564 8.465514 7.861062 2.647072 9.570822 9.268898 3.475301 11.127696 9.724423 4.893820 8.820146 7.350780 4.651990 10.211914 8.408967 1.102393 12.099731 11.643822 2.400898 9.501251 9.776157 5.963206 8.160955 6.298674 5.611872 10.670756 8.332034 1.790242 1.791206 0.000000 12.480080 4.233992 10.071029 6.319000 7.045427 4.906131 5.924643 10.684067 2.168238 7.296452 8.247235 4.052578 6.670062 9.451468 2.643792 6.218210 10.772332 3.474589 8.573755 8.404935 4.888336 8.066876 9.750324 4.649816 8.926740 11.984402 1.102211 7.320371 9.527361 2.402517 5.187649 7.628200 5.962213 8.600164 10.096969 5.610300 9.997408 12.514081 12.714765 11.898112 0.000000 13.739016 3.047476 11.051650 7.137635 7.990658 5.623565 7.082677 11.715983 2.171557 8.369579 9.308605 4.493845 7.797208 10.396839 3.281102 7.359229 11.971039 2.897148 9.615121 9.668056 4.890901 9.140383 11.057058 4.229603 9.973390 12.918574 1.105387 8.338249 10.306078 3.538158 6.380984 8.992313 5.960622 9.652578 11.508649 4.979381 11.018627 13.501121 13.649782 12.697781 1.790328 0.000000 13.435458 3.022535 9.658590 6.874610 7.952356 5.663115 6.461466 11.623945 2.173869 7.035667 9.166099 4.506890 6.901334 10.371235 3.291138 6.199420 11.719436 2.888928 8.355324 9.331223 4.901016 8.257959 10.685417 4.228677 8.906224 12.923614 1.105378 6.800413 10.422788 3.550936 5.177514 8.540837 5.980218 8.931585 11.021101 4.977131 9.974236 13.561699 13.558075 12.815107 1.791600 1.772013 0.000000 11.119959 7.144569 4.232778 6.322470 7.643875 6.627924 4.918530 10.227199 6.071399 2.168682 8.147429 6.210704 4.055512 9.428922 5.960657 2.645452 9.805542 6.397266 3.474880 7.663984 6.556812 4.888458 8.595528 6.638276 4.650140 11.639506 6.354742 1.102254 9.930788 6.042215 2.399688 6.766322 7.071499 5.962591 8.527924 7.189731 5.610805 12.388542 11.870226 11.914324 6.376777 7.411195 5.822028 0.000000 11.414796 7.817432 3.035084 6.850729 8.308570 7.459486 5.658372 10.579972 7.157425 2.172701 8.708044 7.046100 4.500688 9.855063 7.075811 3.283614 10.192584 7.173655 2.892686 8.283032 7.092637 4.895334 9.102889 7.149500 4.228801 11.896899 7.648304 1.105397 10.325268 7.341585 3.535887 7.530480 7.395438 5.975271 9.055953 7.474824 4.979907 12.735644 11.977479 12.159100 7.836120 8.659222 7.096175 1.790651 0.000000 10.855094 8.879420 3.030578 7.161752 8.355424 7.803253 5.645502 10.376968 7.771453 2.172322 8.576944 7.609557 4.503567 9.793868 7.511953 3.288739 9.773657 8.085160 2.891090 7.886474 7.957038 4.893258 8.566451 8.183166 4.226552 11.764405 8.101362 1.105321 10.422294 7.521067 3.545977 7.034484 8.318126 5.963148 8.324136 8.684024 4.974511 12.498760 11.857840 12.168400 8.049726 9.171789 7.596910 1.791061 1.772318 0.000000 C21H18Cl3O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.55566099999976 AuxInfo=1/0/N:26,27,28,20,21,22,23,24,25,14,15,16,8,9,10,11,12,13,17,18,19,1,2,3,5,6,7,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46ClClClPOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;;s5;s6;s7;s8s11;s9s12;s10s13;s1s8;s2s9;s3s10;s11;s12;s13;s17s20;s18s21;s19s22;s8;s9;s10;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1436496 0.0663947 0.0485009 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 119954 LenC2= 18092 LenP2D= 52319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.61D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 308 308 308 308 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2755.88694403670 -2755.90442054900 -0.017476512297 -2756.37846268758 -0.474042138581 -2756.40035227181 -0.021889584230 -2756.46184391949 -0.061491647677 -2756.46529716756 -0.003453248069 -2756.46578479462 -0.000487627067 -2756.46584001843 -0.000055223807 -2756.46585650191 -0.000016483482 -2756.46619854297 -0.000342041061 -2756.46619793371 0.000000609268 -2756.46619904463 -0.000001110926 -2756.46619961010 -0.000000565468 -2756.46619970010 -0.000000090002 -2756.46619970406 -0.000000003962 -2756.46619970449 -0.000000000427 -2756.46619970457 -0.000000000076 -2756.46619970457 -0.000000000006 -2756.46619970 18 2.746340462988e+03 -1.248045803094e+04 3.988169415234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1865495395. IVT= 387394 IEndB= 387394 NGot= 2818572288 MDV= 974330994 LenX= 974330994 LenY= 974209449 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1865121959. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 7.45D+02 7.29D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 1.54D+02 2.05D+00. 138 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.01D+00 9.01D-02. 138 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 1.00D-03 1.91D-03. 115 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 1.76D-07 3.03D-05. 22 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 1.88D-11 3.14D-07. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 3.87D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 692 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.118 9.942 285.045 22.420 13.854 209.446 698.596 14.746 494.262 52.914 30.283 416.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5416.400S 2017-08-31T14:54:20.000+02:00 -100.70817 -100.70783 -100.70762 -76.47779 -18.80777 -18.80770 -18.80569 -9.98398 -9.98309 -9.98274 -9.97191 -9.97187 -9.97129 -9.94300 -9.94295 -9.94264 -9.93226 -9.93137 -9.93015 -9.92878 -9.92730 -9.92446 -9.92372 -9.92306 -9.92287 -9.90466 -9.90427 -9.90389 -9.18718 -9.18684 -9.18663 -7.01281 -7.01246 -7.01226 -6.99932 -6.99901 -6.99890 -6.99877 -6.99855 -6.99835 -6.44656 -4.66420 -4.66374 -4.65800 -0.98928 -0.95706 -0.95436 -0.81950 -0.81814 -0.81789 -0.76906 -0.76463 -0.76451 -0.72140 -0.72061 -0.72004 -0.69278 -0.67304 -0.67167 -0.63882 -0.63726 -0.63648 -0.61275 -0.56867 -0.56847 -0.56755 -0.54815 -0.54147 -0.51786 -0.48887 -0.47867 -0.46149 -0.45490 -0.45158 -0.45143 -0.44404 -0.43881 -0.42130 -0.41115 -0.40940 -0.40244 -0.39386 -0.39262 -0.39015 -0.38817 -0.38769 -0.38529 -0.37727 -0.37173 -0.36384 -0.36308 -0.36145 -0.34983 -0.34253 -0.34134 -0.34017 -0.33749 -0.33578 -0.33455 -0.32918 -0.32818 -0.31870 -0.30256 -0.28745 -0.28637 -0.27873 -0.27379 -0.27327 -0.27321 -0.26637 -0.25532 -0.24242 -0.24180 -0.23975 -0.22093 -0.21650 -0.21133 -0.07631 -0.06742 -0.06082 -0.05749 -0.05365 -0.05170 -0.04357 -0.03614 -0.02074 -0.02019 -0.01953 -0.00929 0.07322 0.07658 0.07936 0.08539 0.09223 0.09777 0.09832 0.09921 0.09992 0.11828 0.12376 0.12522 0.12648 0.13562 0.13971 0.14260 0.14295 0.15017 0.15329 0.15902 0.16233 0.16507 0.16730 0.16892 0.16936 0.16992 0.17297 0.18218 0.20600 0.20980 0.22104 0.22542 0.22704 0.23504 0.23672 0.23774 0.24080 0.24135 0.24291 0.24784 0.25027 0.25539 0.26441 0.27394 0.28723 0.29230 0.30051 0.30769 0.31565 0.31794 0.32391 0.33182 0.33442 0.33802 0.34218 0.34317 0.34491 0.34692 0.34731 0.35074 0.35431 0.35647 0.36007 0.36837 0.37315 0.37451 0.37744 0.37997 0.38127 0.38492 0.38815 0.38965 0.39452 0.39749 0.40029 0.40205 0.40850 0.41424 0.42107 0.42768 0.43567 0.44383 0.44974 0.46055 0.46300 0.46625 0.48341 0.48627 0.49125 0.49531 0.50220 0.51213 0.51654 0.52661 0.53225 0.53334 0.53686 0.54379 0.56936 0.57256 0.59972 0.60324 0.60824 0.61206 0.62501 0.62923 0.63415 0.64386 0.65110 0.67544 0.68432 0.68688 0.68772 0.68967 0.69170 0.70045 0.70406 0.70736 0.71309 0.73656 0.73818 0.76013 0.79803 0.81344 0.82047 0.83288 0.84475 0.85469 0.87511 0.87816 0.88504 0.88838 0.89268 0.90935 0.91483 0.92762 0.94591 0.95239 0.96232 0.96378 0.97144 0.98167 0.99023 0.99852 1.01517 1.01874 1.04900 1.06007 1.06085 1.06283 1.06383 1.07366 1.10336 1.10882 1.11201 1.11364 1.13034 1.13174 1.14269 1.17356 1.20460 1.21265 1.24680 1.26780 1.27201 1.27395 1.29282 1.29897 1.32208 1.40389 1.42368 1.43151 1.67083 1.70430 1.74359 4.62110 4.67742 4.75718 5.87337 5.87371 5.87395 5.90807 5.90855 5.90887 5.92380 5.92441 5.92483 6.28637 8.81650 8.81660 8.81934 22.25178 22.25676 22.25798 22.49354 22.49924 22.50398 22.55639 22.55950 22.56266 22.61411 22.61453 22.61514 22.63401 22.63517 22.63819 22.67041 22.67242 22.68108 22.76232 22.76437 22.76808 41.51227 41.52077 41.55229 166.64994 217.71962 217.71984 217.72316 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl Cl P O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052991 -0.054219 -0.054202 1.013210 -0.530487 -0.525422 -0.535171 0.580816 0.576634 0.580518 0.315416 0.367016 0.346325 -0.559026 -0.547542 -0.541644 -0.312431 -0.311457 -0.308201 -0.337252 -0.365750 -0.333580 -0.188342 -0.177034 -0.199529 -0.792355 -0.792378 -0.792277 0.263641 0.270335 0.263108 0.293058 0.249516 0.250969 0.260760 0.256771 0.257450 0.249403 0.246124 0.226020 0.228113 0.248981 0.245261 0.226546 0.247782 0.247517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl P O O O C C C C C C C C C C C C C C C C C C C C C -0.052991 -0.054219 -0.054202 1.013210 -0.530487 -0.525422 -0.535171 0.580816 0.576634 0.580518 0.315416 0.367016 0.346325 -0.295385 -0.277206 -0.278536 -0.312431 -0.311457 -0.308201 -0.044194 -0.116234 -0.082611 0.072418 0.079737 0.057921 -0.070808 -0.070022 -0.070432 0.00000 1.59754953e-01 -4.23699987e-03 -4.16958208e-01 4.31117801e+02 9.94185461e+00 2.85044827e+02 2.24202858e+01 1.38541179e+01 2.09446115e+02 -7.6818 -3.9108 -0.0029 -0.0028 -0.0024 1.3007 4.2851 6.2471 12.6660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.1040 3.8049 12.6465 14.4939 18.3195 20.2643 49.3760 59.6391 62.6625 91.9848 104.7831 109.3176 113.9167 123.2605 128.9833 139.3885 163.0478 182.4837 209.9999 212.5899 225.5804 227.2498 229.5160 233.1869 278.9616 284.8634 305.6633 319.5299 325.1280 329.1898 358.7509 373.6542 389.1693 442.1625 442.4610 443.5688 467.9014 470.8231 473.8241 508.9911 515.2092 534.5427 549.4577 551.7391 557.4073 575.4575 584.6523 610.0036 650.4459 668.8876 679.4761 701.3481 701.4939 702.7956 726.3469 734.2609 751.8843 803.3953 805.4665 821.6749 882.5790 888.7386 889.1972 928.8670 929.7695 932.8631 933.1570 942.5046 950.0213 999.4377 1000.2771 1001.3428 1022.7404 1023.0639 1024.6425 1045.8498 1046.3290 1046.5806 1127.5977 1130.5566 1132.1386 1138.7436 1141.6888 1155.7474 1226.4760 1227.5993 1231.7722 1261.6418 1263.8604 1267.6716 1366.0834 1366.9801 1367.8091 1392.8313 1394.7156 1396.4655 1402.4724 1403.4990 1403.8443 1453.4202 1454.0952 1455.7788 1460.6907 1460.9696 1461.2143 1475.7545 1476.2531 1477.9563 1572.7486 1574.1815 1576.1842 1603.7181 1605.4108 1607.7388 2987.1076 2987.2641 2987.6685 3066.3355 3066.6937 3067.2352 3098.7164 3099.9217 3100.0542 3147.7829 3151.0639 3156.5898 3156.6514 3163.4766 3165.3264 3172.8192 3174.4555 3185.3878 5.8105 6.8390 3.9568 5.3681 10.9059 5.7679 7.3884 9.1938 9.3911 7.1171 1.2198 3.8931 1.0599 1.0469 8.0400 6.8283 6.2888 4.2919 3.6333 3.7110 5.4808 5.6676 5.7133 5.1124 4.9976 5.0196 6.3008 8.0439 7.0564 11.6885 7.8825 9.1585 9.7449 2.9452 2.9455 2.9439 3.9443 4.0075 4.1394 6.6122 6.8732 5.5936 6.0710 5.8900 4.5743 3.9762 4.3397 6.6706 8.6728 8.6422 8.2744 3.4505 3.4594 3.4951 6.8937 7.4219 7.2297 1.3812 1.3875 1.3412 1.4231 1.4154 1.4140 3.3653 3.4630 1.4187 1.3514 3.0226 1.3630 1.6828 1.6997 1.7871 4.2424 4.3830 4.0281 1.5266 1.5287 1.5275 1.4438 1.4643 1.3987 1.7527 1.7408 1.7858 2.7588 2.6281 2.4420 1.5007 1.5346 1.6920 8.9679 9.1844 9.0496 3.0750 3.0433 3.0909 1.2366 1.2316 1.2276 2.5939 2.5407 2.3865 1.0449 1.0448 1.0448 1.1968 1.2129 1.2587 6.4474 6.4776 6.6036 7.6134 7.5907 7.5301 1.0371 1.0371 1.0371 1.0972 1.0972 1.0972 1.0998 1.0998 1.0998 1.0895 1.0892 1.0924 1.0923 1.0896 1.0925 1.0967 1.0971 1.0971 0.0001 0.0001 0.0004 0.0007 0.0022 0.0014 0.0106 0.0193 0.0217 0.0355 0.0079 0.0274 0.0081 0.0094 0.0788 0.0782 0.0985 0.0842 0.0944 0.0988 0.1643 0.1724 0.1773 0.1638 0.2291 0.2400 0.3468 0.4839 0.4395 0.7463 0.5977 0.7534 0.8696 0.3393 0.3398 0.3413 0.5088 0.5234 0.5475 1.0093 1.0749 0.9417 1.0799 1.0564 0.8374 0.7758 0.8740 1.4624 2.1619 2.2781 2.2508 1.0000 1.0030 1.0171 2.1428 2.3576 2.4081 0.5253 0.5304 0.5335 0.6531 0.6587 0.6587 1.7107 1.7638 0.7274 0.6933 1.5819 0.7248 0.9904 1.0020 1.0558 2.6145 2.7029 2.4917 0.9838 0.9860 0.9858 1.0816 1.1027 1.0562 1.3391 1.3369 1.4054 2.4450 2.3335 2.1831 1.4074 1.4443 1.6020 9.8604 10.1117 9.9754 3.5147 3.4879 3.5513 1.4331 1.4294 1.4254 3.2284 3.1651 2.9799 1.3135 1.3139 1.3144 1.5357 1.5574 1.6200 9.3962 9.4574 9.6660 11.5368 11.5267 11.4679 5.4522 5.4527 5.4542 6.0781 6.0794 6.0818 6.2219 6.2271 6.2275 6.3606 6.3717 6.4133 6.4129 6.4245 6.4494 6.5046 6.5136 6.5589 0.1219 0.0258 0.0369 0.0691 0.2367 0.0616 0.4741 0.6343 0.2744 0.1917 0.3401 0.8060 0.7076 0.7408 0.1540 1.7840 1.2406 2.2300 2.7804 6.9223 1.3036 1.6032 2.9131 7.6882 0.8792 1.8974 3.1690 7.6328 5.0356 20.1063 2.3543 12.6381 1.8789 16.3248 7.2546 8.7546 2.0973 3.2323 0.8382 18.4467 43.8395 5.3007 19.1169 3.1601 22.0128 7.1112 4.5133 19.8317 143.6586 235.2748 30.1463 1.0812 0.0265 0.9748 42.4181 162.7144 17.8114 47.9147 47.0165 37.7145 21.7165 22.3445 21.1685 66.2721 149.6050 13.2016 0.2265 4.9482 7.0408 34.6489 13.2854 5.2402 105.1112 181.9151 24.0606 9.0882 12.6049 7.9922 111.3906 76.4130 46.7040 86.6675 206.6316 7.1296 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