Gaussian 09 GINC-KIMIK2077 CBGUSER 000216235 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 439.78539999999975 0 1 AuxInfo=1/0/N:22,29,23,25,21,13,17,24,14,28,12,18,20,19,15,27,16,26,1,11,10,6,7,8,5,4,9,3,2/E:(23,24)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:44ClSSOOO1O1O1ONN2C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;s2;s9;;s12;s12;s2;s3s15;s12;s6s13s16;s4s17;s5s19;s14s20;s14;s15;s4s5;s3s23;s9s10;s1s26;s11s27;s28;s13;s13;s17;s21;s22;s22;s22;s23;s10;s24;s24;s25;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25003.inp" -scrdir="/scratch/" chk=000216235.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000216235 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 35 32 32 16 16 16 16 16 16 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 0 0 2 2 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 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 1 2 2 2 2 3 3 4 4 5 5 6 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 20 21 22 22 22 23 23 24 24 25 26 27 28 29 29 29 27 7 8 10 15 16 25 19 24 20 24 18 11 26 26 38 28 13 14 17 18 30 31 21 22 16 23 18 19 32 20 21 33 34 35 36 25 37 39 40 41 27 28 29 42 43 44 1.673 1.4508 1.4315 1.7547 1.7045 1.7124 1.7282 1.3916 1.4649 1.3885 1.4664 1.2054 1.405 1.408 1.3739 1.0365 1.3408 1.5008 1.4055 1.4211 1.5069 1.131 1.1104 1.4222 1.4923 1.3715 1.4413 1.503 1.3733 1.0857 1.4259 1.3738 1.0865 1.0967 1.1058 1.1008 1.3641 1.0916 1.0978 1.0978 1.0789 1.3852 1.451 1.4747 1.1019 1.1036 1.103 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 A79 A80 7 7 7 8 8 10 16 19 20 11 2 2 26 9 13 13 14 12 12 12 18 18 30 12 12 21 2 2 16 3 3 15 12 12 19 6 6 13 4 4 17 5 5 19 14 14 20 14 14 14 34 34 35 15 15 25 4 4 4 5 5 39 3 3 23 9 9 10 1 1 26 11 11 27 28 28 28 42 42 43 2 2 2 2 2 2 3 4 5 9 10 10 10 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 8 10 15 10 15 15 25 24 24 26 26 38 38 28 14 17 17 18 30 31 30 31 31 21 22 22 16 23 23 15 18 18 19 32 32 13 16 16 17 20 20 19 21 21 20 33 33 34 35 36 35 36 36 25 37 37 5 39 40 39 40 40 23 41 41 10 27 27 26 28 28 27 29 29 42 43 44 43 44 44 120.3586 100.7512 109.8771 108.2083 111.5644 104.3311 93.6505 105.8792 106.0213 107.7528 125.0406 119.6363 115.0388 108.5101 121.1557 117.2392 121.6023 113.0537 110.4085 110.7852 106.9608 111.6884 103.4421 120.9204 120.9186 118.155 125.8016 121.3502 112.848 110.3598 118.9712 130.6483 116.6402 121.6367 121.7231 126.2396 119.3895 114.3694 128.0792 109.9857 121.9351 109.9125 128.0599 122.0276 116.8737 121.2319 121.894 113.1304 110.1856 112.1104 107.1197 107.067 106.9007 113.1015 122.0229 124.8718 108.201 107.9152 107.9118 107.8152 107.8057 116.9196 110.0334 122.1258 127.8367 116.1549 108.6391 135.1833 128.1699 126.1239 105.7061 109.3919 124.9822 125.6257 112.5724 110.7882 110.9794 107.4915 107.8103 106.9556 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 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 D103 D104 D105 D106 D107 7 7 8 8 15 15 7 7 8 8 10 10 25 25 16 16 24 24 19 19 19 24 24 20 20 20 26 11 11 2 2 38 38 9 9 14 14 14 17 17 17 13 13 17 17 13 13 14 14 12 12 30 30 31 31 12 12 22 22 12 12 12 21 21 21 2 2 23 23 2 2 16 16 3 3 15 15 12 12 32 32 4 4 17 17 5 5 19 19 15 15 37 37 9 9 10 10 1 1 26 26 11 11 11 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 10 10 10 10 10 10 15 15 15 15 15 15 16 16 25 25 19 19 24 24 24 20 20 24 24 24 11 26 26 26 26 26 26 28 28 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 16 16 16 16 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 26 38 26 38 26 38 16 23 16 23 16 23 15 18 23 41 17 20 5 39 40 19 21 4 39 40 28 10 27 9 27 9 27 27 29 18 30 31 18 30 31 21 22 21 22 19 32 19 32 6 16 6 16 6 16 20 33 20 33 34 35 36 34 35 36 3 18 3 18 25 37 25 37 6 13 6 13 4 20 4 20 5 21 5 21 14 33 14 33 3 41 3 41 1 28 1 28 11 29 11 29 42 43 44 42 43 44 176.2231 -10.2169 -56.6188 116.9411 62.2879 -124.1522 -13.3776 166.4547 -149.4949 30.3373 93.9058 -86.2619 -0.7227 -179.2411 0.7673 -179.9191 -179.9947 -0.0307 0.1283 -116.2803 116.524 0.1605 -179.8419 -0.1782 116.2953 -116.6426 -0.071 -178.4834 0.0458 -8.5719 173.4054 177.6053 -0.4174 0.0683 -179.7723 79.4645 -40.3117 -154.2983 -101.1281 139.0957 25.1091 179.0288 -1.8808 -0.3526 178.7379 -179.1435 0.7969 0.2611 -179.7986 -33.8199 146.6404 87.9161 -91.6237 -159.5739 20.8864 0.1959 179.9519 -178.9191 0.8369 173.2713 -66.8548 52.0717 -7.6137 112.2602 -128.8133 -179.6592 -1.3677 0.4963 178.7877 -179.7721 0.9023 0.0803 -179.2453 72.285 -108.141 -105.884 73.6899 179.9286 -0.0315 -0.0117 -179.9718 -0.0845 179.9177 179.8821 -0.1156 -179.9653 0.2805 0.0321 -179.7222 -0.6112 -179.8751 178.6919 -0.572 179.9396 -0.0053 -1.9335 178.1217 -179.9858 -0.1464 -0.0395 179.7999 -6.0197 114.3764 -126.9608 174.1653 -65.4386 53.2242 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 244 264 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 44 44 44 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= 23436 NPrTT= 118021 LenC2= 17514 LenP2D= 51892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.68D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00286 0.00323 0.00569 0.00697 0.00744 0.00967 0.01090 0.01291 0.01435 0.01464 0.01676 0.01758 0.01832 0.01850 0.01953 0.01975 0.02041 0.02052 0.02073 0.02137 0.02188 0.02215 0.02255 0.02340 0.02810 0.03140 0.03399 0.03595 0.03951 0.04318 0.05342 0.06537 0.07221 0.07341 0.07417 0.07502 0.07556 0.08951 0.09740 0.10151 0.10596 0.11249 0.11539 0.11778 0.12095 0.13525 0.14128 0.15440 0.15793 0.15883 0.15962 0.16004 0.16007 0.16030 0.16060 0.16100 0.16177 0.16955 0.19525 0.21846 0.22648 0.22984 0.23456 0.23687 0.23981 0.24259 0.24599 0.24837 0.24919 0.24984 0.25008 0.25192 0.25414 0.25659 0.26005 0.26882 0.27927 0.29021 0.29884 0.30230 0.31565 0.32243 0.32553 0.32998 0.33093 0.33293 0.33355 0.33448 0.33485 0.33703 0.33728 0.33893 0.33932 0.33973 0.34521 0.34863 0.35098 0.35266 0.35298 0.35422 0.35551 0.35737 0.36163 0.37041 0.37315 0.38652 0.39624 0.40139 0.41907 0.42430 0.42933 0.44629 0.45546 0.46411 0.46738 0.47191 0.48573 0.50020 0.50675 0.51252 0.54561 0.58140 0.98101 0.98542 1.01199 RFO step: Lambda=-1.33457661D-07. 1 2 3 0.00202558 0.00000201 0.00000000 0.00000103 0.00000012 0.00000012 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 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 A79 A80 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 D103 D104 D105 D106 D107 3.36288 3.08040 3.07910 3.98328 3.54869 3.43565 3.37049 2.68730 2.80830 2.68527 2.81075 2.39172 2.77709 2.66760 2.58517 1.96407 2.57440 2.86967 2.69791 2.69365 2.89620 2.09860 2.09398 2.69448 2.87041 2.64311 2.70669 2.81994 2.63394 2.06669 2.66008 2.63625 2.06628 2.08435 2.09011 2.09145 2.61989 2.05973 2.09225 2.07984 2.05749 2.64818 2.70280 2.83174 2.08128 2.08679 2.08703 2.09618 1.82904 1.92297 1.90593 1.91615 1.76186 1.58297 1.82578 1.82648 1.89289 1.96988 1.70690 1.97723 1.84489 2.11504 2.06030 2.10782 1.99559 1.93855 1.92280 1.87591 1.88773 1.83547 2.09247 2.11709 2.07354 2.17061 2.07666 2.03590 1.89196 2.00849 2.38273 2.05894 2.11173 2.11252 2.14358 2.05791 2.08168 2.23512 1.92748 2.11973 1.92674 2.23203 2.12364 2.06366 2.10822 2.11130 1.93840 1.93421 1.95724 1.88012 1.87625 1.87427 1.94156 2.15849 2.18313 1.87785 1.90303 1.90292 1.90119 1.90227 1.97420 1.97237 2.08174 2.22907 2.03549 1.87556 2.37129 2.19111 2.21364 1.87844 1.93263 2.09754 2.25272 1.91996 1.93242 1.93464 1.89794 1.89915 1.87869 -2.46676 -0.38295 -0.19977 1.88404 1.81826 -2.38111 1.10976 -2.02654 -1.23655 1.91034 3.03621 -0.10009 -0.00534 3.13273 0.00494 -3.13250 3.02401 -0.16198 0.25787 -1.80156 2.31853 0.16072 -3.02320 -0.25762 1.80300 -2.31871 0.01728 -3.10652 -0.00220 -1.44639 1.74628 2.91715 -0.17337 -0.02572 3.13984 1.33520 -0.79138 -2.81796 -1.81393 2.34268 0.31610 3.13144 -0.02454 -0.00242 3.12479 3.13945 -0.00227 -0.00964 3.13183 -0.08507 3.05154 2.07548 -1.07109 -2.23417 0.90244 0.01276 -3.13318 -3.11481 0.02243 2.98769 -1.20633 0.88797 -0.16813 1.92103 -2.26785 -3.13156 0.01466 0.00485 -3.13211 3.13542 -0.00139 -0.00129 -3.13809 0.06212 -3.07474 -3.08433 0.06200 3.10426 0.01144 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-0.00016 -0.00027 -0.00013 -0.00024 -0.00010 0.00014 0.00005 0.00017 0.00007 -0.00021 -0.00005 -0.00011 0.00004 0.00098 0.00101 0.00099 0.00081 0.00085 0.00083 -0.00005 -0.00003 -0.00010 -0.00050 0.00030 -0.00005 0.00004 0.00007 -0.00007 0.00007 -0.00003 -0.00011 0.00006 -0.00011 0.00001 -0.00003 -0.00006 -0.00001 -0.00005 0.00004 0.00017 0.00005 -0.00007 0.00007 -0.00002 -0.00007 0.00008 0.00004 -0.00003 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00007 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00038 0.00011 0.00049 -0.00004 -0.00018 -0.00002 -0.00023 -0.00023 -0.00004 0.00074 0.00029 0.00004 0.00000 0.00012 -0.00014 0.00002 -0.00004 0.00019 -0.00006 -0.00019 0.00004 0.00006 -0.00003 0.00009 -0.00006 0.00000 0.00002 -0.00002 0.00005 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00007 0.00016 -0.00023 0.00006 -0.00006 -0.00001 -0.00007 0.00006 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00010 0.00009 0.00001 -0.00002 0.00001 -0.00003 0.00015 -0.00012 -0.00009 0.00000 0.00002 -0.00002 0.00003 0.00004 0.00002 0.00006 -0.00007 0.00009 0.00008 -0.00017 0.00011 -0.00003 -0.00008 0.00003 0.00005 -0.00007 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00130 -0.00080 -0.00128 -0.00078 -0.00122 -0.00072 0.00028 0.00030 0.00026 0.00027 -0.00019 -0.00018 -0.00017 0.00062 0.00025 0.00011 -0.00095 -0.00134 0.00214 0.00222 0.00215 0.00132 0.00097 -0.00214 -0.00220 -0.00214 -0.00008 0.00014 0.00016 0.00099 0.00096 0.00015 0.00012 -0.00002 -0.00008 0.00077 0.00090 0.00074 0.00081 0.00094 0.00079 0.00015 0.00017 0.00011 0.00013 -0.00025 -0.00026 -0.00020 -0.00022 -0.00142 -0.00186 -0.00134 -0.00178 -0.00134 -0.00178 0.00003 0.00011 0.00001 0.00008 -0.00099 -0.00103 -0.00102 -0.00097 -0.00101 -0.00100 0.00007 -0.00097 0.00006 -0.00098 0.00011 -0.00003 0.00013 -0.00002 0.00054 0.00096 0.00163 0.00205 -0.00027 0.00016 -0.00025 0.00018 0.00001 0.00033 -0.00035 -0.00002 0.00031 0.00024 -0.00008 -0.00015 -0.00026 -0.00011 -0.00011 0.00004 0.00000 -0.00017 0.00003 -0.00014 -0.00005 0.00002 0.00012 0.00018 0.00131 0.00137 0.00136 0.00124 0.00130 0.00129 3.36283 3.08037 3.07899 3.98278 3.54900 3.43560 3.37053 2.68737 2.80823 2.68533 2.81072 2.39162 2.77715 2.66749 2.58519 1.96404 2.57434 2.86967 2.69786 2.69368 2.89637 2.09865 2.09392 2.69455 2.87039 2.64304 2.70676 2.81998 2.63391 2.06669 2.66013 2.63623 2.06628 2.08436 2.09012 2.09145 2.61986 2.05970 2.09231 2.07977 2.05749 2.64819 2.70285 2.83177 2.08128 2.08678 2.08703 2.09615 1.82866 1.92308 1.90643 1.91611 1.76167 1.58294 1.82555 1.82625 1.89286 1.97062 1.70719 1.97727 1.84489 2.11515 2.06017 2.10784 1.99555 1.93875 1.92274 1.87572 1.88777 1.83553 2.09244 2.11718 2.07348 2.17060 2.07668 2.03589 1.89201 2.00847 2.38270 2.05894 2.11170 2.11254 2.14365 2.05807 2.08145 2.23518 1.92742 2.11972 1.92667 2.23209 2.12363 2.06368 2.10819 2.11131 1.93840 1.93411 1.95733 1.88013 1.87622 1.87428 1.94154 2.15863 2.18301 1.87777 1.90303 1.90294 1.90117 1.90230 1.97425 1.97238 2.08179 2.22900 2.03557 1.87564 2.37112 2.19122 2.21361 1.87836 1.93266 2.09759 2.25264 1.91996 1.93241 1.93462 1.89800 1.89912 1.87869 -2.46806 -0.38375 -0.20105 1.88326 1.81704 -2.38183 1.11004 -2.02625 -1.23629 1.91061 3.03602 -0.10026 -0.00551 3.13335 0.00519 -3.13239 3.02306 -0.16332 0.26002 -1.79934 2.32068 0.16204 -3.02223 -0.25977 1.80080 -2.32084 0.01720 -3.10638 -0.00205 -1.44540 1.74724 2.91730 -0.17324 -0.02574 3.13976 1.33596 -0.79048 -2.81722 -1.81312 2.34363 0.31689 3.13159 -0.02436 -0.00231 3.12492 3.13920 -0.00253 -0.00984 3.13161 -0.08649 3.04968 2.07414 -1.07287 -2.23551 0.90066 0.01279 -3.13308 -3.11480 0.02251 2.98671 -1.20737 0.88695 -0.16909 1.92002 -2.26885 -3.13149 0.01370 0.00490 -3.13309 3.13553 -0.00142 -0.00116 -3.13811 0.06265 -3.07378 -3.08271 0.06404 3.10399 0.01160 -0.03746 -3.12985 0.00075 -3.10126 3.10102 -0.00100 -3.10593 0.03995 -0.01135 3.13453 -0.00336 3.13380 3.13351 -0.01251 3.12674 -0.01330 -0.06269 3.08046 -3.11471 0.00026 0.02530 3.14027 0.00018 2.09850 -2.10096 -3.11261 -1.01429 1.06943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.009990 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.626168e-07 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 1 2 2 2 2 3 3 4 4 5 5 6 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 20 21 22 22 22 23 23 24 24 25 26 27 28 29 29 29 27 7 8 10 15 16 25 19 24 20 24 18 11 26 26 38 28 13 14 17 18 30 31 21 22 16 23 18 19 32 20 21 33 34 35 36 25 37 39 40 41 27 28 29 42 43 44 1.7796 1.6301 1.6294 2.1079 1.8779 1.8181 1.7836 1.4221 1.4861 1.421 1.4874 1.2656 1.4696 1.4116 1.368 1.0393 1.3623 1.5186 1.4277 1.4254 1.5326 1.1105 1.1081 1.4259 1.519 1.3987 1.4323 1.4922 1.3938 1.0936 1.4077 1.395 1.0934 1.103 1.106 1.1067 1.3864 1.09 1.1072 1.1006 1.0888 1.4014 1.4303 1.4985 1.1014 1.1043 1.1044 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 A79 A80 7 7 7 8 8 10 16 19 20 11 2 2 26 9 13 13 14 12 12 12 18 18 30 12 12 21 2 2 16 3 3 15 12 12 19 6 6 13 4 4 17 5 5 19 14 14 20 14 14 14 34 34 35 15 15 25 4 4 4 5 5 39 3 3 23 9 9 10 1 1 26 11 11 27 28 28 28 42 42 43 2 2 2 2 2 2 3 4 5 9 10 10 10 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 8 10 15 10 15 15 25 24 24 26 26 38 38 28 14 17 17 18 30 31 30 31 31 21 22 22 16 23 23 15 18 18 19 32 32 13 16 16 17 20 20 19 21 21 20 33 33 34 35 36 35 36 36 25 37 37 5 39 40 39 40 40 23 41 41 10 27 27 26 28 28 27 29 29 42 43 44 43 44 44 120.1021 104.7964 110.1782 109.202 109.7874 100.9469 90.6974 104.6093 104.6497 108.4547 112.866 97.798 113.2868 105.7043 121.1827 118.0467 120.7692 114.3387 111.0708 110.1684 107.4818 108.1587 105.1647 119.8899 121.3002 118.8048 124.3665 118.984 116.6488 108.4012 115.0778 136.5205 117.9683 120.9932 121.0385 122.8182 117.9097 119.2715 128.0631 110.4365 121.4515 110.3941 127.8858 121.6755 118.239 120.792 120.9686 111.0619 110.822 112.1415 107.7229 107.501 107.3879 111.2433 123.6722 125.084 107.5932 109.0356 109.0293 108.9302 108.9922 113.1134 113.0083 119.2747 127.7166 116.6248 107.4616 135.8648 125.5414 126.8321 107.6265 110.7315 120.1801 129.0713 110.0057 110.7196 110.8465 108.7441 108.813 107.641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D102 D103 D104 D105 D106 7 7 8 8 15 15 7 7 8 8 10 10 25 25 16 16 24 24 19 19 19 24 24 20 20 20 26 11 11 2 2 38 38 9 9 14 14 14 17 17 17 13 13 17 17 13 13 14 14 12 12 30 30 31 31 12 12 22 22 12 12 12 21 21 21 2 2 23 23 2 2 16 16 3 3 15 15 12 12 32 32 4 4 17 17 5 5 19 19 15 15 37 37 9 9 10 10 1 1 26 26 11 11 11 27 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 10 10 10 10 10 10 15 15 15 15 15 15 16 16 25 25 19 19 24 24 24 20 20 24 24 24 11 26 26 26 26 26 26 28 28 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 16 16 16 16 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 26 38 26 38 26 38 16 23 16 23 16 23 15 18 23 41 17 20 5 39 40 19 21 4 39 40 28 10 27 9 27 9 27 27 29 18 30 31 18 30 31 21 22 21 22 19 32 19 32 6 16 6 16 6 16 20 33 20 33 34 35 36 34 35 36 3 18 3 18 25 37 25 37 6 13 6 13 4 20 4 20 5 21 5 21 14 33 14 33 3 41 3 41 1 28 1 28 11 29 11 29 42 43 44 42 43 -141.335 -21.9413 -11.4462 107.9474 104.1789 -136.4275 63.5844 -116.1122 -70.8492 109.4542 173.962 -5.7346 -0.3061 179.4921 0.2829 -179.479 173.2632 -9.2807 14.7751 -103.2219 132.8423 9.2087 -173.2164 -14.7608 103.3043 -132.852 0.9901 -177.9903 -0.1262 -82.8721 100.0544 167.1404 -9.9331 -1.4735 179.8997 76.5012 -45.3426 -161.4571 -103.9303 134.2259 18.1114 179.4181 -1.4058 -0.1386 179.0375 179.8772 -0.1299 -0.5525 179.4404 -4.8743 174.8402 118.9163 -61.3691 -128.0087 51.7059 0.731 -179.5181 -178.4656 1.2853 171.1823 -69.1178 50.877 -9.6329 110.067 -129.9382 -179.4254 0.8402 0.2777 -179.4567 179.6462 -0.0796 -0.0736 -179.7995 3.559 -176.1696 -176.7193 3.5521 177.8608 0.6553 -2.1321 -179.3376 0.0427 -177.7084 177.695 -0.0561 -177.9747 2.2749 -0.6459 179.6037 -0.178 179.5595 179.5432 -0.7193 179.1489 -0.7526 -3.5935 176.505 -178.457 0.014 1.4428 179.9138 -0.0648 120.1566 -120.4539 -178.4106 -58.1892 -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|-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 0 439.78539999999975 AuxInfo=1/0/N:22,29,23,25,21,13,17,24,14,28,12,18,20,19,15,27,16,26,1,11,10,6,7,8,5,4,9,3,2/E:(23,24)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:44ClSSOOO1O1O1ONN2C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;s2;s9;;s12;s12;s2;s3s15;s12;s6s13s16;s4s17;s5s19;s14s20;s14;s15;s4s5;s3s23;s9s10;s1s26;s11s27;s28;s13;s13;s17;s21;s22;s22;s22;s23;s10;s24;s24;s25;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156712 0.000000 7.564152 4.208864 0.000000 12.577422 8.648521 6.891730 0.000000 12.611294 9.304334 8.153078 2.374458 0.000000 6.670229 4.086547 3.307511 6.037551 6.315921 0.000000 5.684232 1.450839 4.710026 7.845889 8.251709 3.639805 0.000000 5.660878 1.431508 5.065307 9.580264 10.386101 5.471785 2.500702 0.000000 3.905311 3.013770 4.824322 10.922354 11.675442 5.638580 4.342182 3.117923 0.000000 3.411643 1.754736 4.952242 9.754121 10.138458 4.358040 2.476662 2.588073 2.361258 0.000000 3.892646 4.413547 5.750705 12.143467 12.899637 6.730002 5.715830 4.412558 1.405040 3.546030 0.000000 8.993280 5.183394 4.699520 3.718362 4.137575 2.915704 4.235285 6.272637 7.640186 6.157912 8.927812 0.000000 7.882244 3.722171 3.759842 4.976202 5.635220 2.423023 2.915212 4.796044 6.230706 4.834013 7.552955 1.500766 0.000000 9.018120 5.816691 5.770638 4.148658 3.718910 3.244277 4.670458 6.990878 8.270865 6.513362 9.532026 1.405470 2.531835 0.000000 5.867909 1.704456 2.539228 7.921897 8.857617 3.422310 2.586830 2.597686 3.067653 2.732197 4.364303 4.793503 3.357731 5.679901 0.000000 6.558027 2.742500 1.712408 6.761335 7.698896 2.343113 3.024282 3.841908 4.190535 3.610491 5.384771 3.782780 2.529584 4.724984 1.371532 0.000000 10.216129 6.166902 4.907504 2.485979 3.605219 3.889565 5.381796 7.137050 8.516313 7.290164 9.779509 1.421059 2.494793 2.467379 5.522787 4.427514 0.000000 6.900456 3.356572 2.772146 5.790829 6.401566 1.205366 2.946683 4.639362 5.288168 4.089166 6.506518 2.508801 1.506865 3.271127 2.612648 1.503032 3.421929 0.000000 11.277625 7.456993 6.099514 1.391616 2.304294 4.825475 6.575059 8.458307 9.806122 8.492896 11.051892 2.378155 3.739217 2.773515 6.852334 5.710541 1.373343 4.596755 0.000000 11.301732 7.918662 6.972365 2.307878 1.388481 5.036361 6.868903 9.013170 10.315451 8.760680 11.556197 2.765433 4.266055 2.382485 7.510391 6.385138 2.447659 5.061475 1.425925 0.000000 10.270222 7.237966 6.865460 3.609835 2.483371 4.396738 6.079684 8.399080 9.656227 7.905316 10.894055 2.460097 3.841239 1.422169 7.043148 6.007789 2.880936 4.558803 2.449160 1.373809 0.000000 7.928985 5.336060 6.116973 5.638697 4.978541 3.148004 4.083753 6.562592 7.727950 5.722397 8.956826 2.521451 2.948999 1.492312 5.536523 4.802772 3.835441 3.373375 4.265689 3.742299 2.500485 0.000000 6.281914 2.745704 2.542144 8.773205 9.940970 4.556619 3.915444 3.056491 2.769756 3.532302 3.820344 5.980910 4.596894 6.977715 1.441335 2.343866 6.500683 3.816174 7.838669 8.636609 8.296188 6.934902 0.000000 13.377586 9.731711 8.129874 1.464852 1.466408 6.865017 8.808605 10.728895 12.046018 10.721661 13.263294 4.597288 6.010349 4.603349 9.105748 7.921193 3.628584 6.800225 2.279890 2.280817 3.629889 6.013704 10.041371 0.000000 7.190852 3.942664 1.728160 8.398427 9.736769 4.612271 4.913849 4.383087 3.806392 4.660033 4.604167 6.050367 4.854436 7.137936 2.341183 2.509127 6.333473 3.967826 7.608813 8.513952 8.342592 7.310098 1.364116 9.696423 0.000000 2.753581 2.781225 5.287611 10.803919 11.276137 5.219057 3.796945 3.221286 1.407991 1.373926 2.272218 7.308624 5.972234 7.716908 3.325492 4.298319 8.364467 5.041495 9.586662 9.909341 9.093116 6.957188 3.607494 11.810036 4.672424 0.000000 1.673017 4.137751 6.360876 11.949939 12.291081 6.140851 5.026259 4.511360 2.268912 2.550804 2.279269 8.445406 7.185441 8.727387 4.640935 5.502008 9.543857 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7.820155 3.127174 3.127448 4.454895 6.904876 11.379154 1.100601 11.655328 12.148808 12.552528 13.112179 13.863064 7.498144 6.993649 4.907848 4.905449 7.034473 7.521788 7.510511 12.174157 11.936575 1.842240 0.000000 8.441883 5.063881 2.503161 10.628147 11.476781 5.375495 6.005450 5.948528 5.024189 5.131148 6.239737 7.544332 6.225171 8.248839 3.381672 3.623066 8.303595 5.011833 9.566888 10.126385 9.561791 7.871936 2.225836 11.699261 1.088776 5.668410 7.024658 7.279625 8.676980 6.345328 6.239257 8.056175 10.225426 8.809514 7.125638 7.624530 2.679133 5.953145 11.811509 12.642187 0.000000 4.525012 6.908381 9.641829 12.386240 14.215335 10.866241 8.182251 6.273512 3.989388 5.762848 2.564121 10.747269 9.559417 12.018785 7.703850 8.858202 10.709089 9.769941 11.949173 13.089431 13.148580 12.347387 7.439695 13.859289 8.461861 4.395607 3.508824 2.141897 1.101367 9.561921 8.606145 9.841941 14.125018 13.380142 12.371509 11.715830 6.724159 6.232228 14.351925 14.268686 8.760239 0.000000 3.402831 6.393305 9.786594 11.524327 13.303040 10.584122 7.463108 5.604643 4.306319 5.467973 3.209589 10.017122 8.936197 11.252827 7.567147 8.700772 9.940673 9.417213 11.116873 12.226835 12.314221 11.636427 7.610733 12.973587 8.787581 4.187927 2.979673 2.153091 1.104282 8.856225 7.957794 9.110772 13.273344 12.619184 11.813611 10.955623 6.982950 5.718801 13.573329 13.287567 9.279117 1.792790 0.000000 3.443517 6.896281 10.164938 12.933218 14.588001 11.332032 7.902432 6.495698 4.308077 5.461864 3.212775 11.042504 9.820427 12.207652 7.965302 9.237180 11.149011 10.151294 12.396125 13.430778 13.370964 12.397616 7.742943 14.370437 8.914282 4.197609 2.999131 2.154777 1.104407 9.621109 8.938468 10.386756 14.282869 13.370216 12.499574 11.638654 6.918047 5.651171 14.966951 14.744347 9.258851 1.793664 1.782792 0.000000 0.2080715 0.0618846 0.0537601 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= 305 305 306 306 306 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 23436 NPrTT= 118021 LenC2= 17188 LenP2D= 50397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.02D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 310 310 310 310 311 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2508.97139489029 -2508.74826980356 0.223125086726 -2509.39226671034 -0.643996906784 -2509.60505653732 -0.212789826973 -2509.72897266497 -0.123916127651 -2509.75518533864 -0.026212673671 -2509.75861234734 -0.003427008702 -2509.75915738413 -0.000545036790 -2509.75927708769 -0.000119703565 -2509.75928356299 -0.000006475292 -2509.75918501494 0.000098548042 -2509.75919625293 -0.000011237986 -2509.75919191653 0.000004336396 -2509.75919696657 -0.000005050034 -2509.75919711799 -0.000000151422 -2509.75919712328 -0.000000005285 -2509.75919712352 -0.000000000245 -2509.75919712365 -0.000000000127 -2509.75919712373 -0.000000000081 -2509.75919712 19 2.503643917652e+03 -1.244529589736e+04 4.165813257948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 402653184 MDV= 402410731 LenX= 402410731 LenY= 402291954 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. -5.21808436e-02 7.57986203e-01 -5.07749553e-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 17 16 16 8 8 8 8 8 8 7 7 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 0.002520419 0.026065369 0.058163352 -0.013324227 0.115748594 -0.021929275 0.035755653 0.030277030 -0.034931166 0.002208703 -0.005442311 -0.015423739 0.014105912 0.005474634 0.008728748 0.017595536 0.071293605 0.025318060 0.141442578 -0.017543232 0.103158339 -0.122523867 -0.155559240 -0.033344116 0.017564243 -0.004521948 0.019999688 -0.020988667 0.038226318 0.030747981 -0.041599113 0.012795892 -0.031831573 0.000908535 -0.005340502 -0.006139288 0.002303114 -0.019228922 0.012982133 0.006239643 0.003522578 0.006388066 -0.004487227 0.017618687 -0.060839082 0.006686814 -0.004135506 0.023338758 -0.005599921 -0.000111456 0.001981363 -0.020710017 -0.064262654 -0.021157427 0.005814513 0.007644027 0.016730533 -0.009295129 -0.007554834 -0.016697912 -0.006286911 0.000454774 0.003491313 -0.012148302 0.005732141 0.009028159 -0.017812825 -0.014708683 0.010554712 0.006301909 0.000190654 -0.002397195 -0.017372851 -0.007338393 -0.004530854 0.000501835 -0.003550438 -0.005039312 -0.002094872 -0.025542261 -0.054986051 0.023094532 -0.009048753 0.011877052 -0.013643616 0.007453269 -0.003093633 0.002127894 0.008056266 -0.011083137 -0.001349632 0.005972347 -0.000311889 -0.001790422 -0.002287342 -0.004243054 0.001465419 0.001360702 0.003503122 0.004300375 0.000227293 0.002215277 -0.000276524 -0.000741198 0.001102466 -0.002825512 -0.002935915 0.001603169 0.001803298 0.000169301 -0.001978383 0.004884307 -0.008567212 -0.010086832 0.007366568 -0.000526111 -0.002933972 0.007180822 0.000706258 -0.003401890 -0.000453529 0.001421884 -0.005380023 0.001981238 -0.001929276 -0.001195285 -0.000505819 -0.000481544 0.001420933 0.000935123 0.000946109 0.000621865 0.155559240 0.030636138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2509.86979191906 -2509.86981973669 -0.000027817630 -2509.86981663218 0.000003104514 -2509.86981985433 -0.000003222151 -2509.86982008817 -0.000000233842 -2509.86982014668 -0.000000058511 -2509.86982015808 -0.000000011397 -2509.86982015865 -0.000000000576 -2509.86982015864 0.000000000013 -2509.86982015875 -0.000000000114 -2509.86982015873 0.000000000025 -2509.86982016 11 2.500846831080e+03 -1.220602672302e+04 4.048592948999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 402653184 MDV= 402410731 LenX= 402410731 LenY= 402291954 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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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97521 1.00904 1.09825 0.92404 1.80300 1.80080 1.78319 0.22710 0.22727 0.22859 0.92851 0.90055 0.67716 0.94284 0.90477 0.58405 0.74110 1.22725 0.97958 1.00301 1.14072 0.68090 1.79791 1.79558 1.79613 0.21058 0.20838 0.20951 0.68960 0.69099 0.68671 0.59325 0.27298 0.45032 0.74112 1.22722 0.97926 1.00591 1.11357 0.84692 1.79450 1.80435 1.79476 0.21050 0.20959 0.21085 0.66065 0.77801 0.65940 0.38845 0.76793 0.42460 1.13242 0.85925 0.95409 0.91060 0.99491 1.09189 1.31691 0.21016 0.33445 0.46323 1.13242 0.85925 0.95418 0.91049 1.12641 0.96451 1.31255 0.36460 0.18049 0.46202 1.13256 0.85909 0.97890 0.87479 1.17771 0.98087 1.19853 0.31876 0.35132 0.32570 1.13289 0.85887 0.98265 1.02026 1.06476 1.01621 1.16701 0.42026 0.38604 0.45959 1.13290 0.85886 0.98428 1.02028 1.16859 0.85397 1.22186 0.47094 0.29187 0.48476 1.13266 0.85891 0.98219 0.91314 1.10573 1.07637 1.15154 0.34477 0.29092 0.34025 1.15979 0.83036 0.86949 0.88308 0.84260 0.94306 1.12828 0.21893 0.21766 0.39920 1.16048 0.82947 0.95421 0.85212 0.81437 0.86543 1.00636 0.18371 0.20778 0.15791 1.17435 0.81393 0.74723 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1.02420 0.05659 0.05837 0.21411 1.17443 0.81409 0.75471 0.70406 0.83867 0.79664 0.95963 0.08555 0.28068 0.15815 1.17436 0.81416 0.77725 0.20351 0.86255 0.85758 0.81977 0.05969 0.02411 0.01752 1.17432 0.81399 0.73424 0.72166 0.91674 0.88358 0.79522 0.19240 0.18380 -0.00658 1.17444 0.81403 0.78202 0.27709 0.85393 0.85338 0.85500 0.04109 0.04069 -0.03204 1.17415 0.81438 0.72489 0.71537 0.90424 0.91483 0.92919 0.17236 0.18412 0.20589 0.49954 0.21273 0.50421 0.20334 0.51216 0.22682 0.51233 0.23242 0.51250 0.25677 0.50687 0.23253 0.50925 0.26484 0.50185 0.18635 0.48330 0.19400 0.51434 0.25582 0.51503 0.24637 0.50456 0.21096 0.50457 0.23673 0.50350 0.24200 0.50402 0.24734 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 Cl S S O O O O O O N N 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 0.017788 0.825505 0.382395 -0.267915 -0.266923 -0.198242 -0.508539 -0.488310 -0.196475 -0.492463 -0.031830 0.458678 -0.739848 0.353789 -0.005216 -0.297849 -0.554407 0.306896 0.182671 0.178748 -0.538640 -0.849188 -0.043245 -0.204825 -0.566595 0.389508 -0.409372 0.340362 -0.739419 0.287734 0.292452 0.261018 0.255244 0.230730 0.260599 0.225910 0.311800 0.322699 0.229849 0.238604 0.284479 0.258696 0.254504 0.248644 0.00000 -2.02740684e+00 5.03865961e-01 1.53663977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1532 1.2807 0.3906 5.3243 -164.4271 -183.0545 -183.4636 -7.6778 -5.5678 -8.3000 12.5546 -6.0727 -6.4819 -7.6778 -5.5678 -8.3000 -37.9908 -90.8643 134.2426 71.0244 -84.2018 175.2350 -45.8631 -1.6410 64.9931 25.5332 -17251.8197 -2646.0047 -3871.2173 900.4579 -107.7286 959.6052 559.6053 799.1390 430.0857 -2945.8036 -3726.3654 -1096.8547 -37.1639 185.7349 283.8824 0 -2509.8698202 5.085E-9 2.924E-5 9.334049,-4.5149359,-4.8191131,-5.7082559,-4.1395239,-6.1708101 C01 [X(C18H15Cl1N2O6S2)] -2.0274068 0.503866 0.153664 @ -0.000013884 -0.000008581 0.000007211 -0.000023980 -0.000034963 -0.000079044 0.000030209 -0.000007739 0.000043227 0.000007820 -0.000009900 0.000022909 0.000003975 -0.000004147 0.000027509 -0.000051656 -0.000005817 0.000064894 0.000009218 0.000041396 0.000053097 0.000017896 -0.000013454 0.000015688 -0.000016308 -0.000011637 0.000045310 0.000061201 0.000021963 -0.000004754 0.000038110 0.000059929 -0.000008583 0.000012349 0.000024393 -0.000013053 0.000005142 -0.000087088 0.000031323 -0.000034566 -0.000006783 -0.000016455 0.000012639 0.000002658 0.000036605 -0.000043753 -0.000052665 -0.000004317 -0.000003159 -0.000008823 0.000007240 0.000077515 0.000079769 -0.000147772 -0.000000098 0.000001943 -0.000021124 0.000001831 -0.000001615 -0.000009303 0.000009228 0.000005560 -0.000000002 -0.000023830 0.000004671 0.000020068 -0.000003510 0.000010212 0.000011808 -0.000008635 0.000003526 -0.000000223 -0.000029807 0.000008910 0.000008892 -0.000062461 -0.000049439 -0.000049875 0.000026877 0.000035441 0.000016742 -0.000014213 -0.000048422 -0.000036956 0.000007050 0.000006340 0.000006389 -0.000037101 0.000045039 0.000001474 0.000020144 0.000011996 0.000006083 -0.000000517 -0.000000234 0.000002747 0.000001582 -0.000002480 0.000005226 0.000006386 0.000009380 0.000005440 0.000015644 -0.000010917 -0.000000272 0.000011976 0.000004498 0.000007101 0.000002966 -0.000000058 -0.000032981 -0.000006890 -0.000008223 0.000002445 -0.000000057 0.000001313 -0.000007938 -0.000000176 -0.000001285 -0.000011854 -0.000001874 0.000000851 0.000001865 0.000001566 -0.000005481 -0.000001785 -0.000000490 0.000003645 0.000001447 -0.000004358 -0.000003683 -0.000006445 439.78539999999975 AuxInfo=1/0/N:22,23,25,21,13,17,24,14,12,18,20,19,15,16,6,7,8,5,4,3,2;29,28,27,26,1,10,11,9/E:(16,17);/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,21.3;2.3,3.3,4.3,6.2,7.2/rA:44ClS3SOOO1O1O1ON2N2C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;;s9;;s12;s12;s2;s3s15;s12;s6s13s16;s4s17;s5s19;s14s20;s14;s15;s4s5;s3s23;s9s10;s1s26;s11s27;s28;s13;s13;s17;s21;s22;s22;s22;s23;s10;s24;s24;s25;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216235 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H15ClN2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 439.78539999999975 0 1 AuxInfo=1/0/N:22,23,25,21,13,17,24,14,12,18,20,19,15,16,6,7,8,5,4,3,2;29,28,27,26,1,10,11,9/E:(16,17);/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,21.3;2.3,3.3,4.3,6.2,7.2/rA:44ClS3SOOO1O1O1ON2N2C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;;s9;;s12;s12;s2;s3s15;s12;s6s13s16;s4s17;s5s19;s14s20;s14;s15;s4s5;s3s23;s9s10;s1s26;s11s27;s28;s13;s13;s17;s21;s22;s22;s22;s23;s10;s24;s24;s25;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26794.inp" -scrdir="/scratch/" chk=000216235-Freq.chk nprocshared=4 mem=3GB #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 000216235 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 35 32 32 16 16 16 16 16 16 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 0 0 2 2 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 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| 0.000168 0.000058 0.084829 0.025906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3146.7170901036 344 792 344 117 117 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 44 44 44 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 0 439.78539999999975 AuxInfo=1/0/N:22,23,25,21,13,17,24,14,12,18,20,19,15,16,6,7,8,5,4,3,2;29,28,27,26,1,10,11,9/E:(16,17);/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,21.3;2.3,3.3,4.3,6.2,7.2/rA:44ClS3SOOO1O1O1ON2N2C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;;s9;;s12;s12;s2;s3s15;s12;s6s13s16;s4s17;s5s19;s14s20;s14;s15;s4s5;s3s23;s9s10;s1s26;s11s27;s28;s13;s13;s17;s21;s22;s22;s22;s23;s10;s24;s24;s25;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619178 0.000000 8.772144 4.463569 0.000000 10.980572 7.875888 8.415701 0.000000 12.251724 8.857045 9.088268 2.399369 0.000000 9.397893 4.829448 2.904936 5.877114 6.235815 0.000000 5.080489 1.630077 5.158239 7.910277 8.495898 5.008243 0.000000 4.522182 1.629388 5.180830 7.024926 8.375115 5.149844 2.824230 0.000000 3.998180 3.564711 5.898610 10.444534 11.879713 7.443320 4.979864 3.649774 0.000000 3.454128 2.107861 5.530612 9.905436 10.949131 6.667102 2.975772 3.058956 2.365382 0.000000 4.019528 4.777933 7.165136 11.067050 12.695150 8.623597 6.186961 4.477180 1.469572 3.611918 0.000000 8.696431 4.756232 5.344831 3.780700 4.204003 2.864196 4.540461 4.565638 7.901076 6.862192 8.896556 0.000000 7.526836 3.311316 4.238552 5.053331 5.719129 2.460345 3.282383 3.346291 6.481995 5.407987 7.563634 1.518566 0.000000 9.653913 5.691066 5.962804 4.216582 3.782661 3.285542 5.131396 5.764319 9.026355 7.747580 10.107222 1.427672 2.566973 0.000000 6.205216 1.877888 2.620510 8.054611 8.952575 3.732799 2.880175 2.872812 3.928339 3.077809 5.282695 4.774593 3.278732 5.645642 0.000000 7.449347 2.906552 1.818068 7.247584 7.999476 2.365745 3.540218 3.589464 5.200447 4.447317 6.481446 3.941740 2.610009 4.727868 1.398671 0.000000 9.035215 5.462133 6.142487 2.531606 3.642808 3.729865 5.502292 4.844096 8.266850 7.540614 9.078470 1.425416 2.524559 2.480367 5.578775 4.803824 0.000000 8.136384 3.580016 2.798570 5.934728 6.530077 1.265645 3.830331 3.932730 6.358280 5.479865 7.548205 2.563836 1.532601 3.315741 2.685530 1.492250 3.511850 0.000000 10.247282 6.816501 7.305133 1.422058 2.322660 4.668337 6.725936 6.185253 9.644212 8.897862 10.416313 2.416212 3.796429 2.809492 6.935352 6.082686 1.393822 4.703710 0.000000 11.060511 7.490155 7.764206 2.324144 1.420981 4.934676 7.133020 7.103576 10.574256 9.588948 11.454395 2.797438 4.315814 2.421057 7.554273 6.613134 2.443706 5.146479 1.407653 0.000000 10.815803 7.035857 7.200600 3.646803 2.529818 4.375136 6.465756 6.953834 10.328870 9.106558 11.344909 2.469856 3.870470 1.425856 7.030182 6.068192 2.867466 4.608804 2.447442 1.395041 0.000000 9.691863 5.621374 5.699031 5.732796 5.062262 3.370979 4.789409 6.111071 9.063821 7.522428 10.280996 2.568798 3.003239 1.518957 5.460563 4.589990 3.878447 3.401999 4.328221 3.806900 2.535231 0.000000 6.429970 2.860890 2.652596 9.367703 10.304682 4.723647 3.927037 3.867366 3.491553 3.086560 4.891155 6.157067 4.683452 6.989639 1.432316 2.409333 6.930020 3.883397 8.282732 8.912208 8.373113 6.700626 0.000000 12.299227 9.098935 9.372707 1.486087 1.487386 6.649770 8.973566 8.373310 11.826648 11.166188 12.502546 4.658556 6.087519 4.666022 9.210896 8.300284 3.669083 6.894834 2.301470 2.302298 3.670491 6.097969 10.533615 0.000000 7.802522 4.087196 1.783589 9.647230 10.492805 4.485266 5.021308 4.982457 4.613849 4.462372 5.916130 6.499171 5.151831 7.235015 2.326496 2.562322 7.279013 3.992537 8.561546 9.127027 8.566914 6.903155 1.386387 10.731065 0.000000 2.833706 2.924985 6.251414 10.222178 11.516210 7.447512 4.063567 3.199591 1.411632 1.368015 2.337891 7.539139 6.132183 8.576935 3.886263 5.235213 8.000912 6.258437 9.359958 10.203830 9.883709 8.539772 3.775820 11.569462 5.097977 0.000000 1.779560 3.947208 7.579414 10.697053 12.105148 8.577449 4.921305 3.829760 2.267971 2.566524 2.298048 8.326791 7.024774 9.403860 5.170208 6.469396 8.646234 7.358233 9.952474 10.857860 10.638738 9.472626 5.161013 12.076721 6.471977 1.401359 0.000000 2.874730 4.919755 8.032192 11.205702 12.809832 9.211137 6.119424 4.544728 2.258169 3.645439 1.362316 9.106498 7.825399 10.288013 5.857633 7.106437 9.275401 8.050315 10.577948 11.597377 11.494601 10.469925 5.675710 12.638509 6.852906 2.285455 1.430261 0.000000 3.451417 6.294308 9.443749 12.020841 13.750162 10.534125 7.436817 5.722300 3.696183 5.091791 2.480704 10.251425 9.058950 11.471985 7.301855 8.508036 10.282675 9.378694 11.525102 12.608644 12.611342 11.750209 7.146479 13.474384 8.287529 3.752274 2.644394 1.498490 0.000000 7.047442 2.930588 4.575148 5.805658 6.235916 3.139487 2.413788 3.339926 6.399252 4.954139 7.552630 2.179893 1.110533 2.801116 3.233745 2.869402 3.342611 2.145862 4.508512 4.834402 4.171808 2.793040 4.635752 6.764426 5.267270 5.839805 6.723913 7.690798 8.958101 0.000000 6.812095 2.884842 4.505155 5.045221 6.133506 3.192598 3.259634 2.451003 5.778882 4.956223 6.732855 2.166616 1.108088 3.457068 3.152156 2.811369 2.605054 2.152963 3.987012 4.799854 4.621686 4.064853 4.535884 6.267648 5.168606 5.470768 6.255501 6.964153 8.130171 1.762090 0.000000 8.514361 5.169807 6.068949 2.840590 4.491962 4.043133 5.500657 4.282301 7.625134 7.164503 8.317330 2.198484 2.732432 3.475102 5.345982 4.719539 1.093643 3.653963 2.170424 3.437792 3.961049 4.764872 6.638602 4.211331 7.049702 7.454859 8.029859 8.534490 9.474393 3.628930 2.365068 0.000000 11.613831 7.838638 7.857375 4.493530 2.836556 5.056855 7.116009 7.889909 11.215566 9.866453 12.281156 3.466076 4.760019 2.196567 7.802304 6.821287 3.960826 5.391652 3.439976 2.170611 1.093430 2.745686 9.112680 4.209848 9.257726 10.723574 11.501357 12.415733 13.557512 4.917671 5.594892 5.054363 0.000000 10.555242 6.627352 6.647564 6.167249 5.063019 4.316647 5.658089 7.146260 10.105489 8.470849 11.332232 3.476937 4.084496 2.174399 6.505949 5.643405 4.652138 4.477204 4.830790 4.008312 2.618590 1.102990 7.709069 6.287122 7.875203 9.528220 10.437283 11.480439 12.752113 3.820614 5.123497 5.625904 2.368295 0.000000 9.954282 5.621962 4.898845 6.223967 5.660613 2.678945 4.963574 6.239761 8.899884 7.461928 10.174308 2.949678 3.104685 2.173692 5.097180 4.072453 4.270225 2.968341 4.825002 4.399983 3.204950 1.106039 6.212056 6.618183 6.220135 8.507589 9.559383 10.496766 11.836824 3.038367 4.212442 5.067227 3.414385 1.783998 0.000000 8.805122 4.918771 5.678009 6.269117 5.803648 3.765382 3.877432 5.554982 8.439205 6.720462 9.671687 2.851567 2.859087 2.190736 5.001393 4.384871 4.220634 3.435052 4.867358 4.516584 3.337233 1.106749 6.246907 6.779150 6.631772 7.790434 8.689878 9.771187 11.055857 2.250702 3.837307 4.973152 3.604862 1.782045 1.783211 0.000000 5.783027 3.037027 3.709898 10.160667 11.169230 5.775759 4.147877 4.053168 2.750258 2.485593 4.173731 6.991207 5.484738 7.851792 2.229507 3.427851 7.730323 4.862357 9.106489 9.775414 9.248028 7.545070 1.089962 11.374828 2.201632 3.061298 4.448374 4.938663 6.414833 5.326581 5.223763 7.375595 9.993651 8.539322 7.129595 6.985000 0.000000 3.103898 2.473419 6.232226 10.143177 11.055122 7.123328 2.763457 3.487058 3.266249 1.039341 4.348017 7.053031 5.666661 7.825143 3.741549 5.032298 7.797032 5.916703 9.105791 9.708885 9.162658 7.514194 3.910599 11.356654 5.265525 2.018884 2.789746 4.093995 5.425376 5.036399 5.290266 7.507174 9.861884 8.386902 7.560439 6.609998 3.365886 0.000000 13.032861 9.650375 9.449171 2.123104 2.122884 6.751815 9.623819 8.939153 12.264614 11.724181 12.943790 5.173162 6.566361 5.179637 9.570199 8.561624 4.195418 7.164016 2.917834 2.918171 4.195746 6.570506 10.829868 1.107172 10.896295 12.117223 12.687060 13.180491 14.034390 7.341594 6.774235 4.678942 4.675062 6.760677 6.938416 7.355718 11.720655 11.989323 0.000000 12.661792 9.764811 10.358173 2.118101 2.118759 7.662461 9.600019 8.955340 12.461397 11.796450 13.064831 5.482523 6.891022 5.489662 10.032859 9.203097 4.454342 7.820155 3.127174 3.127448 4.454894 6.904876 11.379153 1.100601 11.655328 12.148808 12.552528 13.112179 13.863064 7.498143 6.993649 4.907848 4.905449 7.034473 7.521788 7.510511 12.174157 11.936575 1.842240 0.000000 8.441883 5.063881 2.503161 10.628147 11.476780 5.375494 6.005449 5.948527 5.024189 5.131147 6.239737 7.544331 6.225171 8.248838 3.381672 3.623065 8.303594 5.011833 9.566887 10.126384 9.561791 7.871936 2.225836 11.699261 1.088775 5.668410 7.024658 7.279625 8.676979 6.345327 6.239256 8.056174 10.225425 8.809514 7.125638 7.624530 2.679133 5.953144 11.811508 12.642187 0.000000 4.525012 6.908381 9.641829 12.386240 14.215334 10.866241 8.182252 6.273513 3.989388 5.762849 2.564121 10.747269 9.559417 12.018785 7.703851 8.858202 10.709089 9.769941 11.949173 13.089431 13.148580 12.347388 7.439695 13.859290 8.461862 4.395607 3.508825 2.141897 1.101367 9.561922 8.606145 9.841941 14.125018 13.380143 12.371509 11.715830 6.724159 6.232228 14.351925 14.268686 8.760239 0.000000 3.402831 6.393304 9.786594 11.524327 13.303039 10.584121 7.463108 5.604643 4.306319 5.467973 3.209589 10.017121 8.936197 11.252827 7.567146 8.700772 9.940673 9.417213 11.116873 12.226835 12.314220 11.636427 7.610733 12.973587 8.787581 4.187927 2.979673 2.153090 1.104283 8.856225 7.957794 9.110772 13.273344 12.619184 11.813611 10.955623 6.982950 5.718801 13.573329 13.287567 9.279116 1.792790 0.000000 3.443518 6.896281 10.164939 12.933218 14.588001 11.332032 7.902433 6.495698 4.308077 5.461864 3.212775 11.042504 9.820427 12.207652 7.965303 9.237181 11.149011 10.151294 12.396125 13.430778 13.370963 12.397617 7.742943 14.370437 8.914283 4.197609 2.999131 2.154777 1.104407 9.621109 8.938468 10.386756 14.282869 13.370216 12.499575 11.638655 6.918047 5.651172 14.966951 14.744347 9.258850 1.793663 1.782791 0.000000 C18H15ClN2O6S2 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 0 439.78539999999975 AuxInfo=1/0/N:22,23,25,21,13,17,24,14,12,18,20,19,15,16,6,7,8,5,4,3,2;29,28,27,26,1,10,11,9/E:(16,17);/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,21.3;2.3,3.3,4.3,6.2,7.2/rA:44ClS3SOOO1O1O1ON2N2C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;;;s9;;s12;s12;s2;s3s15;s12;s6s13s16;s4s17;s5s19;s14s20;s14;s15;s4s5;s3s23;s9s10;s1s26;s11s27;s28;s13;s13;s17;s21;s22;s22;s22;s23;s10;s24;s24;s25;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2080715 0.0618846 0.0537601 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= 23436 NPrTT= 118021 LenC2= 17188 LenP2D= 50397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.02D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 311 311 311 311 311 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2509.04512307255 -2508.26570662708 0.779416445472 -2508.80829827683 -0.542591649753 -2506.99038864153 1.817909635294 -2509.23851458961 -2.248125948079 -2509.72584788269 -0.487333293074 -2509.79953906254 -0.073691179848 -2509.85815204719 -0.058612984651 -2509.86519405037 -0.007042003188 -2509.86797658237 -0.002782531994 -2509.86933329602 -0.001356713656 -2509.86953014071 -0.000196844685 -2509.86958330673 -0.000053166024 -2509.86959704115 -0.000013734420 -2509.86983423706 -0.000237195911 -2509.86982216829 0.000012068777 -2509.86983969814 -0.000017529851 -2509.86983919541 0.000000502726 -2509.86984328638 -0.000004090964 -2509.86984348929 -0.000000202911 -2509.86984349907 -0.000000009780 -2509.86984350087 -0.000000001806 -2509.86984350107 -0.000000000199 -2509.86984350118 -0.000000000110 -2509.86984350108 0.000000000104 -2509.86984350 25 2.500846704401e+03 -1.220602642569e+04 4.048592787680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378334 IEndB= 378334 NGot= 402653184 MDV= 402410171 LenX= 402410171 LenY= 402291394 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 1.53D+04 1.16D+02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.52D+03 9.52D+00. 132 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 5.13D+00 5.24D-01. 132 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 5.73D-03 5.22D-03. 120 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 1.79D-06 1.59D-04. 30 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 1.86D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 2.14D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 681 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 594.245 4.029 296.408 13.852 4.387 224.005 1256.703 0.487 599.965 85.402 23.692 549.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9513.500S 2017-11-22T22:18:08.000+01:00 -100.75612 -88.31659 -88.16000 -18.87498 -18.80371 -18.80303 -18.80297 -18.80167 -18.77421 -14.08738 -14.07596 -10.04021 -10.01758 -10.01103 -10.00701 -9.99411 -9.98974 -9.98559 -9.97032 -9.96120 -9.96003 -9.95451 -9.93041 -9.91682 -9.91455 -9.91369 -9.90732 -9.90521 -9.88589 -9.23470 -7.90856 -7.76065 -7.06091 -7.04640 -7.04612 -5.92864 -5.92694 -5.92491 -5.78237 -5.77754 -5.77276 -1.06990 -1.02053 -0.99978 -0.97197 -0.93664 -0.91102 -0.89062 -0.85421 -0.85334 -0.81694 -0.78671 -0.74302 -0.72963 -0.72327 -0.71197 -0.69766 -0.69040 -0.66610 -0.65118 -0.63599 -0.60014 -0.58565 -0.57538 -0.56016 -0.55327 -0.54769 -0.53582 -0.51604 -0.50337 -0.47895 -0.46953 -0.46378 -0.46277 -0.45715 -0.44880 -0.43952 -0.43429 -0.43092 -0.43005 -0.42170 -0.41749 -0.41618 -0.39980 -0.39597 -0.39535 -0.38849 -0.38268 -0.37751 -0.36670 -0.36534 -0.36233 -0.35236 -0.35038 -0.34717 -0.34235 -0.33534 -0.32349 -0.32326 -0.32010 -0.31634 -0.31117 -0.30706 -0.30059 -0.29889 -0.28531 -0.28386 -0.28057 -0.27643 -0.27424 -0.26136 -0.25910 -0.25196 -0.23749 -0.22607 -0.21218 -0.17491 -0.16897 -0.13336 -0.08869 -0.06903 -0.05425 -0.05296 -0.04895 -0.03263 -0.02830 -0.02313 -0.02108 -0.00479 -0.00117 0.02766 0.03330 0.03568 0.05311 0.05811 0.07296 0.08908 0.09216 0.10059 0.10422 0.10734 0.10869 0.11823 0.12027 0.12216 0.13101 0.13556 0.13868 0.15444 0.16056 0.16176 0.16505 0.17143 0.17722 0.17840 0.18339 0.18723 0.20052 0.20501 0.20683 0.21345 0.21681 0.22242 0.22598 0.23033 0.23541 0.24101 0.24484 0.25095 0.25240 0.25286 0.26778 0.26925 0.27813 0.28043 0.28572 0.28806 0.29618 0.30372 0.30931 0.31440 0.32565 0.33079 0.34009 0.34459 0.34604 0.35371 0.35782 0.36067 0.36611 0.36949 0.37555 0.38205 0.38320 0.38699 0.39096 0.39355 0.40009 0.40525 0.41160 0.41686 0.42112 0.42173 0.42683 0.44036 0.44647 0.44906 0.45775 0.46487 0.47525 0.47982 0.48357 0.48712 0.48752 0.49415 0.50134 0.50728 0.51604 0.52114 0.53550 0.54395 0.55117 0.56424 0.56823 0.57301 0.57951 0.58188 0.59222 0.59667 0.61848 0.62866 0.63124 0.63470 0.63921 0.64761 0.66277 0.67473 0.68282 0.69534 0.70986 0.71370 0.72314 0.72826 0.73284 0.75384 0.75643 0.76452 0.77344 0.77413 0.79269 0.80841 0.81251 0.82898 0.83295 0.83771 0.84596 0.85291 0.87078 0.87679 0.88018 0.90318 0.91323 0.92588 0.92693 0.94697 0.95337 0.96203 0.97792 0.99354 1.01096 1.01448 1.03692 1.03856 1.04518 1.04840 1.06592 1.07591 1.08525 1.09851 1.11326 1.12574 1.13953 1.14586 1.16299 1.17177 1.17832 1.18291 1.20617 1.23895 1.24169 1.29289 1.31956 1.32172 1.36558 1.38204 1.38933 1.40933 1.47349 1.54571 1.68784 1.69989 1.74639 1.76826 5.04981 5.05650 5.07881 5.09029 5.20265 5.23137 5.83505 5.85614 5.86259 7.39119 7.47024 8.83911 22.26437 22.27209 22.36563 22.45123 22.46488 22.48946 22.53393 22.57206 22.57992 22.59003 22.64219 22.64344 22.64908 22.67140 22.70039 22.70656 22.71226 22.79909 31.42938 31.46406 41.37241 41.40771 41.44955 41.53482 41.54048 41.55364 191.64761 191.73421 217.75379 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 Cl S S O O O O O O N N 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 0.017715 0.825197 0.382378 -0.267895 -0.266883 -0.198292 -0.508441 -0.488138 -0.196395 -0.492200 -0.031838 0.458883 -0.739871 0.353655 -0.005282 -0.297868 -0.554491 0.306887 0.182833 0.178691 -0.538834 -0.849198 -0.043040 -0.204826 -0.566595 0.389230 -0.409251 0.340357 -0.739393 0.287723 0.292507 0.261088 0.255290 0.230728 0.260577 0.225905 0.311711 0.322652 0.229836 0.238601 0.284462 0.258690 0.254499 0.248638 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 29 Cl S S O O O O O O N N C C C C C C C C C C C C C C C C C C 0.017715 0.825197 0.382378 -0.267895 -0.266883 -0.198292 -0.508441 -0.488138 -0.196395 -0.169547 -0.031838 0.458883 -0.159641 0.353655 -0.005282 -0.297868 -0.293403 0.306887 0.182833 0.178691 -0.283544 -0.131989 0.268671 0.263612 -0.282133 0.389230 -0.409251 0.340357 0.022434 0.00000 -2.08282630e+00 1.04808565e-01 1.95858613e-01 5.94245453e+02 4.02905358e+00 2.96408077e+02 1.38515490e+01 4.38727917e+00 2.24004791e+02 -5.4496 -3.2744 -0.0024 -0.0018 0.0006 2.9357 11.7932 13.6929 21.4821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5956 13.4703 21.4464 24.7935 28.0553 43.4623 59.8947 68.8221 79.7634 89.2021 99.4408 106.7153 109.1797 121.3172 130.3083 142.8204 155.3340 158.2162 162.1108 184.8264 189.1343 220.5492 245.6702 264.0485 280.7527 282.4185 289.7514 294.6756 303.0319 322.4482 360.5027 375.6897 399.1571 413.5978 428.3772 430.9910 436.9631 452.7316 468.8045 478.8018 497.3966 546.1010 573.1022 590.4093 606.1462 620.8472 624.1187 651.3952 674.9936 692.3829 709.4757 719.5315 736.2747 738.7188 741.6817 749.7735 788.9150 794.5736 807.8222 816.9809 835.2488 839.0047 842.3661 865.6564 879.1847 903.6255 908.0232 923.2667 938.6343 974.4763 993.1010 994.7768 997.7048 1013.7683 1042.5469 1045.6472 1052.4210 1072.7160 1096.3442 1124.7921 1127.8665 1152.9687 1167.5430 1171.2849 1189.1563 1195.7767 1254.5480 1279.1371 1287.4144 1318.4892 1330.0548 1359.7708 1364.0820 1394.4212 1402.9526 1405.5553 1417.9066 1445.1144 1453.2819 1456.1002 1459.9649 1468.3149 1474.7760 1476.8034 1485.6014 1488.2811 1495.2089 1531.2347 1566.7765 1624.0755 1624.7699 2955.3989 2974.4868 2992.3242 2998.9646 3013.2437 3051.1972 3084.0673 3084.2459 3107.7949 3118.7255 3162.6965 3166.8654 3210.7157 3239.3888 3366.4225 6.3643 6.6674 7.2489 8.4130 9.5989 7.7326 7.1344 6.7453 6.7290 7.0356 2.7418 1.3453 3.7351 4.6590 2.8978 8.4414 2.6218 3.0960 8.2190 4.0597 4.4824 9.1515 8.3291 8.4117 5.6699 5.3163 4.6620 4.4799 5.7980 2.5209 5.9431 12.7920 12.2063 11.8883 4.1212 4.5481 3.2656 9.1797 8.2150 5.7030 4.1109 3.0857 4.7909 7.1740 6.0145 6.0005 5.2054 9.3761 9.3263 7.4489 5.1995 6.7835 6.1740 5.3497 7.1211 1.2953 2.4541 3.3094 4.8061 3.9548 7.1445 11.2189 5.1702 1.4004 1.6344 1.4271 3.8853 6.5077 2.9095 4.8680 2.0139 3.3141 2.1910 2.4821 1.5271 1.4904 5.1677 1.4992 1.2363 2.8413 1.1048 2.2164 2.3890 1.6446 2.3972 1.5799 1.2980 4.4464 2.2580 1.8353 2.2218 1.2948 4.1040 1.2213 1.2071 5.4921 3.4847 3.8823 8.6622 1.5087 1.0452 1.2255 1.5668 1.0787 1.1247 1.7978 6.1994 7.3021 7.4902 8.3518 8.5072 1.0617 1.0374 1.0619 1.0370 1.0955 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