Gaussian 09 GINC-KIMIK2069 CBGUSER 000178965 EM64L-G09RevD.01 12-Sep-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 361.1390999999998 0 1 AuxInfo=1/0/N:15,12,13,18,11,22,20,21,23,19,17,16,14,10,2,1,9,8,7,6,5,4,3/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.3/rA:40ClClS3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;s7;s10;s10;s10;s5s7s9;s11;s6s8s9;s8;s9;s1s17;s17;s19;s20;s2s21s22;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19248.inp" -scrdir="/scratch/" chk=000178965.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 000178965 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 35 35 32 16 16 16 14 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 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 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 1 2 3 3 3 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 18 18 18 19 20 20 21 21 22 22 19 23 4 7 8 14 16 10 14 16 17 14 16 18 11 12 13 15 24 25 26 27 28 29 30 31 32 33 34 19 20 35 36 37 21 22 38 23 39 23 40 1.7278 1.721 1.4979 1.6636 1.6675 1.2375 1.2381 1.4599 1.3914 1.4045 1.441 1.4148 1.4204 1.4623 1.5475 1.537 1.5348 1.525 1.0991 1.0932 1.0932 1.0967 1.0969 1.0969 1.0951 1.1028 1.0932 1.0938 1.0953 1.3946 1.3945 1.0942 1.0941 1.0947 1.395 1.3947 1.0871 1.3949 1.088 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 10 3 3 16 14 14 16 7 7 7 11 11 12 10 10 10 15 15 24 10 10 10 26 26 27 10 10 10 29 29 30 5 5 7 11 11 11 32 32 33 6 6 8 8 8 19 9 9 9 35 35 36 1 1 17 17 17 22 19 19 23 20 20 23 2 2 21 3 3 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 10 14 14 16 17 17 16 18 18 11 12 13 12 13 13 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 9 9 32 33 34 33 34 34 8 9 9 19 20 20 35 36 37 36 37 37 17 21 21 22 38 38 23 39 39 23 40 40 21 22 22 113.1407 115.2043 104.6985 119.2681 120.2527 120.1253 119.1353 119.7724 120.7537 127.5641 115.6395 115.6326 110.0792 108.2845 109.2512 108.7465 111.5232 108.8884 115.0007 108.238 113.0591 107.1329 108.2357 104.4945 114.0012 111.1117 110.5313 107.4189 106.1013 107.3328 113.6025 116.1393 106.5075 115.4993 101.2183 101.3079 121.8754 121.5435 116.5572 112.0115 111.6678 109.6215 108.7711 107.1336 107.4305 122.7768 120.6012 116.6216 121.4245 118.5217 120.0538 110.6324 110.8933 108.3051 108.7956 109.0498 109.1314 121.5341 118.4949 119.971 119.9749 120.7642 119.2609 119.993 120.1172 119.8898 120.0042 119.1939 120.8019 120.0304 119.9665 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 4 4 7 7 3 3 3 14 14 14 3 3 10 10 3 3 17 17 3 3 16 16 16 16 18 18 14 14 18 18 14 14 14 16 16 16 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 10 24 24 24 25 25 25 8 8 20 20 8 8 19 19 1 1 17 17 17 17 38 38 19 19 39 39 20 20 40 40 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 8 8 8 8 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 14 10 14 16 17 16 17 11 12 13 11 12 13 5 9 5 9 6 9 6 9 19 20 19 20 5 7 5 7 6 8 6 8 35 36 37 35 36 37 15 24 25 15 24 25 15 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 22 38 22 38 23 39 23 39 23 40 23 40 2 22 2 22 2 21 2 21 24.7561 -162.0646 150.9758 -35.8449 162.3008 -24.3293 37.3761 -149.2539 114.4247 -126.8145 -8.3555 -58.7635 59.9974 178.4564 -171.3118 10.4402 1.8088 -176.4392 165.9009 -13.8478 -7.4021 172.8492 96.6902 -83.2638 -90.0491 89.9968 -156.0245 22.2297 11.0092 -170.7366 159.9368 -20.3087 -7.0976 172.6569 153.9494 33.1367 -86.5846 -37.4281 -158.2408 82.0379 -61.5206 178.7503 63.4931 -179.9979 60.273 -54.9843 59.9137 -59.8154 -175.0726 -69.7541 51.7916 170.8444 49.8477 171.3934 -69.5538 171.5566 -66.8977 52.1551 -72.3446 65.1955 177.1114 165.7415 -56.7184 55.1975 45.7367 -176.7231 -64.8072 -61.4775 60.8047 179.7408 58.8611 -178.8567 -59.9206 171.0292 -66.6886 52.2475 0.0786 -179.937 -179.968 0.0164 179.9396 -0.1487 -0.0151 179.8966 179.9775 -0.0129 -0.0073 -179.9978 0.0048 179.9725 -179.9082 0.0595 -179.9447 -0.003 0.0458 179.9875 179.946 0.0043 -0.0212 -179.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 17020 NPrTT= 83967 LenC2= 14453 LenP2D= 43991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.04D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00263 0.00287 0.00371 0.00409 0.00723 0.01019 0.01104 0.01420 0.01583 0.01632 0.01853 0.01981 0.02137 0.02154 0.02156 0.02157 0.02158 0.02161 0.02169 0.02792 0.03252 0.03427 0.04209 0.04772 0.04898 0.05017 0.05155 0.05367 0.05454 0.05649 0.05753 0.05818 0.06187 0.06698 0.07483 0.07700 0.08801 0.09189 0.11596 0.12286 0.12590 0.15194 0.15755 0.15912 0.15971 0.15994 0.15997 0.16000 0.16011 0.16017 0.16025 0.16031 0.16071 0.16094 0.16185 0.16287 0.16484 0.18746 0.19438 0.21784 0.22304 0.22372 0.22517 0.22683 0.23846 0.24296 0.24795 0.24976 0.25035 0.25194 0.27238 0.28163 0.28614 0.29270 0.29801 0.29991 0.31272 0.33036 0.33339 0.33691 0.33819 0.34038 0.34056 0.34189 0.34209 0.34269 0.34339 0.34351 0.34382 0.34404 0.34533 0.34764 0.34887 0.35046 0.35156 0.35260 0.36725 0.37929 0.39134 0.40148 0.40999 0.42381 0.43263 0.45897 0.46372 0.46599 0.47008 0.47494 0.50938 0.63198 0.64049 0.85844 0.87734 RFO step: Lambda=-5.43364256D-08. 1 2 0.00076625 0.00000033 0.00000083 0.00000081 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 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 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 3.41994 3.42991 3.05148 3.63416 3.68946 2.39233 2.38352 2.87514 2.63277 2.62888 2.67069 2.73716 2.71004 2.81347 2.95742 2.93570 2.92580 2.91421 2.09441 2.08475 2.08022 2.08566 2.08896 2.08200 2.08246 2.08627 2.08886 2.09070 2.08794 2.68609 2.68646 2.07781 2.07809 2.08382 2.66021 2.65793 2.06726 2.66089 2.06432 2.66558 2.06519 1.98218 1.79287 1.58247 2.19015 1.93246 2.12762 1.97066 2.08012 2.19381 2.19428 1.99370 2.00203 1.92284 1.87808 1.92513 1.92267 1.92430 1.89003 2.01612 1.85459 1.89116 1.91126 1.91168 1.87344 1.94383 1.92921 1.89702 1.90595 1.89501 1.89176 1.95353 1.97833 1.87210 1.88239 1.89356 1.88113 2.15318 2.08107 2.04863 1.96279 1.94310 1.92255 1.88934 1.87359 1.86866 2.16148 2.13359 1.98797 2.11628 2.10512 2.06157 1.89129 1.89674 1.94237 1.93173 1.90280 1.89919 2.09832 2.05975 2.12443 2.11825 2.06607 2.09864 2.06117 2.10764 2.11435 2.06716 2.11108 2.10494 2.06977 2.07977 2.13363 0.58417 -2.82788 2.40291 -1.00914 3.05771 -0.36202 1.06160 -2.35813 1.77467 -2.41206 -0.35370 -1.06815 1.02831 3.08667 -2.77921 0.33587 0.10325 -3.06486 2.75033 -0.37328 -0.09163 3.06794 1.44441 -1.67433 -2.01386 1.15058 -2.45470 0.71227 0.20968 -2.90653 2.48572 -0.67354 -0.17670 2.94723 2.88603 0.78588 -1.30515 -0.67852 -2.77867 1.41348 -0.95970 -3.08279 1.19188 -3.02902 1.13107 -0.87745 1.16916 -0.95393 -2.96245 -1.07728 1.04479 3.11895 1.01929 3.14136 -1.06767 3.12499 -1.03612 1.03804 -0.97895 1.15490 -3.05402 -3.10645 -0.97261 1.10166 1.07204 -3.07730 -1.00304 -1.04029 1.08352 -3.12943 1.05207 -3.10730 -1.03706 3.10218 -1.05720 1.01304 0.07215 -3.10993 -3.09174 0.00937 3.12317 -0.04129 0.00372 3.12244 3.09265 -0.04076 -0.00932 3.14046 -0.01616 3.12905 -3.13447 0.01075 -3.13998 -0.00382 -0.00661 3.12954 -3.13070 0.01636 0.00729 -3.12884 0.00000 0.00000 -0.00003 0.00008 -0.00007 0.00006 0.00000 -0.00004 -0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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0.00002 0.00000 -0.00001 3.41995 3.42995 3.05137 3.63456 3.68942 2.39242 2.38354 2.87510 2.63265 2.62901 2.67071 2.73717 2.70992 2.81345 2.95742 2.93569 2.92577 2.91421 2.09441 2.08476 2.08021 2.08566 2.08897 2.08199 2.08247 2.08629 2.08887 2.09069 2.08793 2.68610 2.68643 2.07782 2.07808 2.08381 2.66018 2.65794 2.06725 2.66089 2.06432 2.66554 2.06519 1.98223 1.79297 1.58231 2.19006 1.93241 2.12773 1.97047 2.08013 2.19364 2.19438 1.99376 2.00203 1.92285 1.87803 1.92507 1.92270 1.92433 1.89007 2.01612 1.85458 1.89118 1.91122 1.91169 1.87347 1.94385 1.92921 1.89697 1.90595 1.89503 1.89177 1.95353 1.97833 1.87215 1.88241 1.89352 1.88110 2.15311 2.08107 2.04871 1.96278 1.94312 1.92253 1.88936 1.87360 1.86866 2.16145 2.13357 1.98802 2.11621 2.10518 2.06158 1.89130 1.89675 1.94235 1.93176 1.90279 1.89918 2.09832 2.05975 2.12443 2.11824 2.06612 2.09859 2.06116 2.10764 2.11435 2.06716 2.11106 2.10496 2.06975 2.07977 2.13365 0.58415 -2.82800 2.40293 -1.00922 3.05828 -0.36269 1.06215 -2.35883 1.77446 -2.41225 -0.35391 -1.06821 1.02826 3.08660 -2.77932 0.33584 0.10299 -3.06503 2.74957 -0.37418 -0.09108 3.06836 1.44406 -1.67471 -2.01562 1.14878 -2.45490 0.71199 0.20988 -2.90641 2.48637 -0.67274 -0.17646 2.94761 2.88525 0.78507 -1.30596 -0.67892 -2.77911 1.41306 -0.95983 -3.08286 1.19177 -3.02912 1.13103 -0.87752 1.16898 -0.95405 -2.96261 -1.07698 1.04511 3.11925 1.01959 -3.14150 -1.06736 3.12537 -1.03572 1.03842 -0.97862 1.15525 -3.05367 -3.10611 -0.97224 1.10202 1.07230 -3.07701 -1.00275 -1.04013 1.08371 -3.12924 1.05219 -3.10716 -1.03692 3.10231 -1.05704 1.01320 0.07220 -3.10994 -3.09166 0.00939 3.12322 -0.04129 0.00374 3.12242 3.09255 -0.04082 -0.00936 3.14045 -0.01621 3.12904 -3.13447 0.01079 -3.13997 -0.00381 -0.00664 3.12953 -3.13066 0.01639 0.00728 -3.12885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.003988 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.357691e-08 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 1 2 3 3 3 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 18 18 18 19 20 20 21 21 22 22 19 23 4 7 8 14 16 10 14 16 17 14 16 18 11 12 13 15 24 25 26 27 28 29 30 31 32 33 34 19 20 35 36 37 21 22 38 23 39 23 40 1.8098 1.815 1.6148 1.9231 1.9524 1.266 1.2613 1.5215 1.3932 1.3911 1.4133 1.4484 1.4341 1.4888 1.565 1.5535 1.5483 1.5421 1.1083 1.1032 1.1008 1.1037 1.1054 1.1017 1.102 1.104 1.1054 1.1064 1.1049 1.4214 1.4216 1.0995 1.0997 1.1027 1.4077 1.4065 1.0939 1.4081 1.0924 1.4106 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 4 4 7 3 3 10 3 3 16 14 14 16 7 7 7 11 11 12 10 10 10 15 15 24 10 10 10 26 26 27 10 10 10 29 29 30 5 5 7 11 11 11 32 32 33 6 6 8 8 8 19 9 9 9 35 35 36 1 1 17 17 17 22 19 19 23 20 20 23 2 2 21 3 3 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 10 14 14 16 17 17 16 18 18 11 12 13 12 13 13 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 9 9 32 33 34 33 34 34 8 9 9 19 20 20 35 36 37 36 37 37 17 21 21 22 38 38 23 39 39 23 40 40 21 22 22 113.5705 102.7237 90.669 125.4865 110.7218 121.9036 112.9103 119.1821 125.696 125.7228 114.2306 114.708 110.1703 107.6059 110.3017 110.1609 110.2541 108.291 115.5155 106.2601 108.3555 109.5072 109.5312 107.34 111.3732 110.5358 108.6913 109.2029 108.5762 108.3897 111.9292 113.3498 107.2635 107.8532 108.4931 107.7808 123.3683 119.2367 117.3779 112.4599 111.3315 110.1543 108.2515 107.349 107.0661 123.8435 122.2458 113.9023 121.2539 120.6146 118.1191 108.3632 108.6751 111.2896 110.6802 109.0222 108.8153 120.2249 118.0151 121.7209 121.3668 118.377 120.2432 118.0966 120.7587 121.1431 118.4397 120.9558 120.6042 118.5889 119.1622 122.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 4 4 7 7 3 3 3 14 14 14 3 3 10 10 3 3 17 17 3 3 16 16 16 16 18 18 14 14 18 18 14 14 14 16 16 16 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 10 24 24 24 25 25 25 8 8 20 20 8 8 19 19 1 1 17 17 17 17 38 38 19 19 39 39 20 20 40 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 8 8 8 8 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 14 10 14 16 17 16 17 11 12 13 11 12 13 5 9 5 9 6 9 6 9 19 20 19 20 5 7 5 7 6 8 6 8 35 36 37 35 36 37 15 24 25 15 24 25 15 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 22 38 22 38 23 39 23 39 23 40 23 40 2 22 2 22 2 21 2 33.4704 -162.0253 137.6764 -57.8193 175.1938 -20.7422 60.825 -135.111 101.6809 -138.2006 -20.2655 -61.2006 58.9178 176.853 -159.2367 19.2441 5.9156 -175.6036 157.5821 -21.3874 -5.2502 175.7803 82.7589 -95.9321 -115.3854 65.9237 -140.6438 40.8101 12.014 -166.5321 142.421 -38.591 -10.1242 168.8638 165.3574 45.0278 -74.7797 -38.8766 -159.2062 80.9863 -54.9866 -176.6309 68.2896 -173.5502 64.8055 -50.274 66.988 -54.6563 -169.7358 -61.7236 59.8622 178.7028 58.4008 -180.0134 -61.1728 179.0489 -59.3653 59.4753 -56.0897 66.1708 -174.9826 -177.9867 -55.7262 63.1205 61.4231 -176.3164 -57.4697 -59.6044 62.0811 -179.3029 60.2794 -178.0351 -59.4191 177.7416 -60.5729 58.0431 4.1339 -178.1858 -177.1435 0.5369 178.9443 -2.3659 0.2131 178.9029 177.1956 -2.3351 -0.5341 179.9352 -0.9261 179.2814 -179.5917 0.6158 -179.9077 -0.2191 -0.3789 179.3097 -179.3757 0.9374 0.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.1390999999998 AuxInfo=1/0/N:15,12,13,18,11,22,20,21,23,19,17,16,14,10,2,1,9,8,7,6,5,4,3/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.3/rA:40ClClS3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;s7;s10;s10;s10;s5s7s9;s11;s6s8s9;s8;s9;s1s17;s17;s19;s20;s2s21s22;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380304 0.000000 3.918481 6.927895 0.000000 3.918879 6.593235 1.497939 0.000000 5.588087 10.022355 3.803544 4.932685 0.000000 3.995115 6.545804 3.805083 4.988306 4.558284 0.000000 4.331834 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4.400220 2.470276 4.678733 5.252716 6.712997 5.467245 5.055714 4.970827 7.123141 3.564574 1.421417 5.966521 0.000000 4.116848 4.092946 3.791651 3.903165 6.597091 3.259831 5.141377 2.462654 4.528732 6.398455 7.582216 6.975380 6.400077 5.389419 7.577147 3.215867 1.421615 5.539162 2.438475 0.000000 2.765890 2.779019 4.908743 4.292597 7.486405 5.010645 5.777626 3.763706 6.020619 6.547867 8.024609 6.720836 6.167488 6.376877 8.400614 4.810678 2.471081 7.250278 1.407721 2.832172 0.000000 4.632606 2.789109 5.002004 4.767671 7.911002 4.446047 6.366751 3.754899 5.898571 7.510164 8.775124 8.009082 7.326641 6.709341 8.797016 4.548387 2.465938 6.892152 2.824146 1.406518 2.468196 0.000000 4.073289 1.815031 5.436643 4.901838 8.271574 5.176717 6.605327 4.231458 6.506567 7.545869 8.941526 7.872730 7.197611 7.102389 9.135087 5.179985 2.818442 7.622546 2.414834 2.420261 1.408080 1.410564 0.000000 6.282618 11.252584 4.839698 5.226993 3.954907 7.650172 3.459073 6.172998 5.528773 2.156131 1.108315 2.783784 2.695972 4.136189 2.178995 6.457467 7.236472 6.395350 7.363772 8.442427 8.615080 9.566803 9.615530 0.000000 6.213142 11.153565 4.464435 5.369384 2.377838 6.530208 2.822897 5.513357 4.266482 2.180292 1.103204 2.695024 3.491987 2.893360 2.175497 5.430120 6.773171 4.863423 7.140423 7.927846 8.504169 9.183357 9.410164 1.781643 0.000000 4.664148 10.033693 4.640727 5.355137 2.365384 5.771967 2.752645 4.915612 4.065821 2.207175 2.802022 1.100803 3.490244 2.768393 4.224689 4.840907 5.955018 4.821604 5.966811 7.293398 7.271386 8.404348 8.368868 3.163467 2.482671 0.000000 3.119643 8.623238 4.189431 4.424157 3.579331 5.615333 2.725865 4.306238 4.398056 2.198732 3.523347 1.103683 2.751204 3.332864 4.806493 4.671159 5.002517 5.519584 4.662712 6.417303 5.845775 7.336341 7.067366 3.782043 3.727658 1.796971 0.000000 4.783476 10.225822 5.090333 5.308316 3.924518 7.065367 3.441374 5.717031 5.417285 2.176245 2.785647 1.105431 2.724612 4.069116 4.264094 6.026107 6.554550 6.392609 6.296350 7.940028 7.468078 8.913649 8.680963 2.554821 3.006585 1.791382 1.791617 0.000000 3.118491 7.764036 3.162328 2.554222 4.826354 6.169830 2.764364 4.069888 4.985621 2.210220 3.529456 2.786973 1.101749 4.090877 4.169060 5.035980 4.509812 6.398382 4.164780 5.767664 5.189048 6.563885 6.289280 3.729197 4.355694 3.808656 2.566558 3.110224 0.000000 4.683602 8.796625 3.015805 2.588439 4.883130 6.737277 2.864965 4.626049 5.158413 2.227997 2.809092 3.505923 1.101991 4.206135 2.858011 5.497781 5.301758 6.477300 5.344523 6.367206 6.402541 7.293557 7.280251 3.016849 3.854535 4.385263 3.794915 3.734938 1.781202 0.000000 4.750034 9.534024 4.321195 3.959827 5.024485 7.483169 3.452982 5.538207 5.873917 2.151855 2.777168 2.683398 1.104006 4.668656 3.571183 6.289823 6.191846 7.125041 5.934318 7.442841 6.971189 8.311895 8.077165 2.456837 3.711236 3.699318 3.029548 2.423155 1.790057 1.782207 0.000000 6.517085 10.531191 3.752227 4.068259 4.651948 7.313416 3.418566 5.589199 5.284034 2.922379 2.214162 4.371289 2.898259 4.296475 1.105379 6.069401 6.596434 6.256899 7.018773 7.507654 8.198911 8.631417 8.912066 2.554753 3.113070 4.859975 5.084508 4.579990 3.867633 2.247006 3.261655 0.000000 6.433405 10.414766 3.243789 4.243939 3.391375 6.114508 2.753793 4.835434 3.924862 2.924291 2.200787 4.296693 3.641864 3.096059 1.106353 4.944583 6.070875 4.661625 6.769637 6.912757 8.069169 8.193927 8.678622 3.108563 2.538119 4.426192 5.025029 4.830829 4.464402 3.285091 4.279901 1.792177 0.000000 7.624504 11.922730 4.845941 5.561764 4.335580 7.771891 4.058363 6.476470 5.495831 3.569942 2.184745 4.739363 4.148904 4.437294 1.104890 6.599605 7.680640 6.098078 8.218651 8.602650 9.502790 9.844398 10.222068 2.514391 2.503385 4.867475 5.678890 4.897196 5.187685 3.824573 4.354170 1.780735 1.778280 0.000000 6.488347 9.177597 4.574446 6.104617 3.777324 2.487582 4.497077 3.855969 2.111161 5.884004 6.252104 6.322664 7.000182 3.376987 6.258767 2.568472 4.944021 1.099532 6.112468 5.254312 7.291288 6.572399 7.461191 7.336212 5.856948 5.858864 6.402277 7.382312 7.076328 7.130782 7.944395 6.923148 5.314702 6.852455 0.000000 6.752493 10.301710 4.523121 6.124160 2.524290 3.808481 3.881068 4.434952 2.115271 4.991723 4.985511 5.452914 6.309323 2.610750 5.025003 3.357934 5.767968 1.099680 6.787402 6.379290 8.112201 7.764912 8.512132 6.038916 4.407007 4.862788 5.825077 6.404363 6.641931 6.466941 7.119462 5.874839 4.163010 5.446742 1.808945 0.000000 6.130462 9.675533 4.979752 6.456822 2.808325 2.964360 4.208872 4.213548 2.150518 5.351666 5.744652 5.380400 6.669534 2.873365 6.163659 2.920076 5.366674 1.102709 6.226832 6.041761 7.487529 7.324402 7.943118 6.732134 5.151532 4.695911 5.478320 6.396016 6.766473 7.055558 7.469337 6.965880 5.433205 6.732529 1.793128 1.790937 0.000000 4.973782 4.962549 3.854085 4.275583 6.537908 3.032337 5.282324 2.673705 4.308412 6.657969 7.677030 7.354466 6.802810 5.354465 7.515830 3.092930 2.167016 5.130446 3.424990 1.093945 3.925958 2.173698 3.418903 8.616358 7.953892 7.573910 6.927458 8.362184 6.318248 6.677708 7.886327 7.508006 6.727523 8.476330 4.674696 5.922337 5.744580 0.000000 2.892938 2.916948 5.671551 4.897090 8.074957 5.914433 6.355217 4.646950 6.828577 6.925357 8.450399 6.939826 6.422902 7.033409 8.944311 5.690383 3.460857 8.081780 2.178971 3.924556 1.092392 3.457943 2.183353 8.928360 8.962334 7.555351 5.983111 7.570464 5.368037 6.746342 7.094112 8.704478 8.725918 10.047547 8.204883 8.933667 8.240832 5.018330 0.000000 5.724991 2.923284 5.820424 5.624572 8.768082 5.061896 7.288218 4.640734 6.645678 8.482206 9.685211 9.042190 8.303789 7.567177 9.600997 5.303094 3.458825 7.516446 3.916914 2.180352 3.454291 1.092853 2.180281 10.507241 10.083651 9.410145 8.400274 9.961048 7.576649 8.194217 9.305328 9.420705 8.936729 10.620068 7.059938 8.379731 7.985504 2.519677 4.355794 0.000000 0.3868175 0.1269251 0.1123153 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 83967 LenC2= 14405 LenP2D= 43569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.77D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 268 269 269 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2249.35845495989 -2248.12031359024 1.238141369653 -2249.43381871308 -1.313505122842 -2249.93850668317 -0.504687970086 -2250.10097940718 -0.162472724009 -2250.17682356061 -0.075844153438 -2250.18061767732 -0.003794116710 -2250.18171340492 -0.001095727594 -2250.18178995544 -0.000076550525 -2250.18180608074 -0.000016125296 -2250.18181173295 -0.000005652215 -2250.18204493651 -0.000233203554 -2250.18204794251 -0.000003006006 -2250.18204609325 0.000001849261 -2250.18204946072 -0.000003367468 -2250.18204960700 -0.000000146279 -2250.18204961623 -0.000000009226 -2250.18204961708 -0.000000000853 -2250.18204961726 -0.000000000179 -2250.18204961729 -0.000000000035 -2250.18204961724 0.000000000055 -2250.18204962 21 2.244453458497e+03 -1.050747806143e+04 3.412292013099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. -2.38745790e-01 -1.93542957e-01 5.68372645e-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 17 17 16 8 8 8 7 7 7 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 -0.021624766 0.000105155 -0.030242511 0.040663444 -0.010077946 -0.002161970 -0.024881884 0.027175825 0.171093797 0.072032775 -0.094835903 -0.035919378 -0.027205134 0.017357297 -0.006543595 0.019778927 0.017915725 0.000080021 -0.043529790 0.036251854 -0.052193876 0.055768493 0.056667213 -0.050301921 0.004723274 -0.006506812 0.013620095 -0.021244591 -0.010093795 -0.015118601 -0.008932878 -0.007911540 0.008046522 -0.002162921 -0.004516588 -0.012782258 -0.041337926 -0.034340138 -0.013613134 0.018688696 -0.011871277 -0.001353043 -0.000915683 -0.000092789 0.002775843 -0.008621093 -0.006719715 -0.003275127 -0.022227148 0.009626023 0.004199078 -0.001343829 0.011087691 -0.003571266 0.017123921 -0.003377672 0.013629212 0.004136307 -0.000163198 0.006991919 0.006667266 -0.003307961 -0.011145898 0.004207206 0.001484858 0.014891006 -0.028969471 0.007181178 0.001572209 -0.000119837 -0.006695642 -0.005547453 0.003894189 0.006603267 -0.005854076 -0.001516550 0.005861495 0.003645029 0.006035681 -0.001264046 -0.002221467 -0.001836294 -0.006473679 0.000683602 0.004778806 0.003005595 0.006498096 0.006827439 0.001921167 -0.001684533 -0.013011543 0.001668965 -0.003585701 0.003241424 -0.005915869 0.003465193 0.005410125 0.004890597 0.003870472 -0.005194217 0.001232477 0.003720959 0.004669438 -0.000260744 0.001166907 -0.003745564 -0.003677010 -0.000433283 -0.001387519 0.007356181 -0.003903998 -0.003953210 0.001979560 0.002362620 0.001063847 -0.000876876 -0.003959150 0.004050591 -0.000392927 0.003099660 0.171093797 0.024924865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2250.29116454544 -2250.29123966718 -0.000075121738 -2250.29122795084 0.000011716339 -2250.29124172147 -0.000013770632 -2250.29130110767 -0.000059386203 -2250.29130122464 -0.000000116969 -2250.29129881868 0.000002405958 -2250.29130359210 -0.000004773417 -2250.29130497006 -0.000001377957 -2250.29130498429 -0.000000014228 -2250.29130498536 -0.000000001073 -2250.29130498555 -0.000000000193 -2250.29130498554 0.000000000012 -2250.29130498562 -0.000000000081 -2250.29130499 14 2.242164803359e+03 -1.040272613877e+04 3.361772443814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726100 -100.724272 -88.264447 -18.804497 -18.763467 -18.760839 -14.065758 -14.064299 -14.061038 -10.055797 -10.051233 -9.999269 -9.997411 -9.988259 -9.970049 -9.950257 -9.948479 -9.945520 -9.932459 -9.897513 -9.891213 -9.890618 -9.887107 -9.204976 -9.203246 -7.857458 -7.031036 -7.029143 -7.016997 -7.016371 -7.015320 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0.205264 0.208346 0.213920 0.224503 0.239634 0.247834 0.250385 0.254471 0.264425 0.268748 0.272404 0.280985 0.288187 0.290818 0.301399 0.303902 0.310455 0.318939 0.322558 0.326730 0.330798 0.337864 0.339410 0.341457 0.349289 0.352171 0.359160 0.361050 0.369750 0.381954 0.385311 0.388379 0.390204 0.395999 0.399166 0.404457 0.415139 0.424826 0.430704 0.439319 0.457270 0.460523 0.473280 0.477439 0.490143 0.493827 0.497681 0.516555 0.522409 0.531306 0.550956 0.556574 0.564826 0.575910 0.578335 0.599989 0.605600 0.620788 0.633021 0.638760 0.640303 0.674838 0.674888 0.683846 0.690416 0.704440 0.720097 0.725679 0.744671 0.750664 0.767646 0.789929 0.795504 0.803052 0.805753 0.824963 0.837636 0.853947 0.861199 0.867334 0.881646 0.885759 0.912685 0.925984 0.935333 0.941103 0.953562 0.963836 0.973522 0.996885 1.010848 1.013330 1.050673 1.063645 1.065658 1.084766 1.092483 1.103496 1.113276 1.131187 1.147413 1.162263 1.166135 1.172083 1.182907 1.193665 1.215227 1.223305 1.261929 1.274061 1.289653 1.294554 1.375563 1.404054 1.420250 1.442536 1.497332 1.562213 1.685612 1.733724 5.019560 5.107964 5.112891 5.853757 5.877827 5.887004 5.888678 5.896423 5.949623 7.308127 8.753650 8.852489 22.243150 22.360899 22.406934 22.479454 22.498547 22.543122 22.548796 22.601528 22.607732 22.639230 22.641964 22.652858 22.666772 22.739773 31.474573 31.503053 31.532670 41.409280 41.537655 41.558895 191.533416 217.648585 217.765289 137.016858 137.016873 121.096969 29.118075 29.117091 29.116800 22.044850 22.046048 22.046631 15.958856 15.959100 15.955378 15.956589 15.956300 15.962469 15.953751 15.954352 15.954678 15.957494 15.957488 15.957375 15.955281 15.955596 21.398336 21.398135 18.403907 20.478779 20.478922 20.497744 20.498117 20.497581 20.497886 17.466154 17.472013 17.478695 2.253669 2.505970 2.678482 2.288225 2.050215 2.006226 2.021101 2.604183 2.368299 1.555534 1.962079 2.083240 1.795487 2.049557 1.830089 1.414938 1.875122 1.554783 1.606561 1.634540 1.528018 1.524827 1.676345 1.495595 1.911933 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80.072184 80.068786 80.072033 105.852542 105.844127 105.842481 495.255341 561.877553 562.006289 2.242164803359D+03 PT17220.100S 2017-09-12T18:37:15.000+02:00 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 Cl Cl S O O O N N N 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 0.032538 0.025118 1.078780 -0.553417 -0.243999 -0.210358 -0.681787 -0.745787 -0.262491 0.429697 -0.396007 -0.742127 -0.823026 0.399389 -0.728851 0.311791 0.702148 -0.597764 -0.318049 -0.293742 -0.178470 -0.201460 -0.171219 0.208813 0.271570 0.274579 0.217608 0.222401 0.264440 0.248285 0.218337 0.227449 0.218722 0.225731 0.254223 0.254268 0.257518 0.263359 0.278907 0.262886 0.00000 -18.76084 -14.06576 -14.06430 -14.06104 -10.05580 -10.05123 -9.99927 -9.99741 -9.98826 -9.97005 -9.95026 -9.94848 -9.94552 -9.93246 -9.89751 -9.89121 -9.89062 -9.88711 -9.20498 -9.20325 -7.85746 -7.03104 -7.02914 -7.01700 -7.01637 -7.01532 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74384 1.22400 0.97488 1.00977 1.09321 0.92628 1.79340 1.80083 1.79301 0.22772 0.22751 0.22807 0.80729 0.89835 0.79947 0.77232 0.92188 0.76986 0.74384 1.22401 0.97473 1.01020 1.09150 0.92702 1.78390 1.80060 1.80286 0.22867 0.22765 0.22734 0.68460 0.89411 0.92435 0.59285 0.92472 0.96063 0.74137 1.22683 0.98411 1.00102 1.18811 0.75701 1.79266 1.79422 1.79730 0.21121 0.21008 0.21091 0.62620 0.65622 0.68182 0.38775 0.25019 0.58997 1.13287 0.85884 0.98662 1.02226 1.08625 0.93101 1.23887 0.43691 0.32465 0.49364 1.13252 0.85914 0.97274 0.87285 1.06504 1.25299 1.05843 0.27538 0.39578 0.37068 1.13254 0.85914 0.97710 0.86021 1.20508 1.11189 1.05531 0.34845 0.28908 0.38330 1.15955 0.83067 0.82893 0.84034 1.00254 0.93295 1.02439 0.34539 0.13078 0.40290 1.15937 0.83078 0.82011 0.80704 0.95302 0.95240 1.11485 0.24351 0.19134 0.46194 1.15926 0.83098 0.82096 0.74187 0.93706 0.96801 1.15869 0.07997 0.17081 0.43187 1.17455 0.81396 0.74365 0.47093 0.82028 0.80690 0.86867 -0.00415 0.01208 -0.03330 1.17430 0.81421 0.72383 0.63327 0.85222 0.94426 0.86164 0.12194 0.17314 0.05389 1.17424 0.81424 0.72421 0.71673 0.93131 0.94328 0.83705 0.22699 0.22120 0.11780 1.17421 0.81425 0.72115 0.72718 0.93413 0.85445 0.93268 0.20678 0.14640 0.22456 1.17447 0.81435 0.79126 0.13950 0.84150 0.85241 0.79841 0.03945 0.05406 0.13279 1.17424 0.81436 0.72291 0.69519 0.92026 0.91901 0.86684 0.24550 0.22743 0.13483 1.17447 0.81432 0.78993 0.14184 0.85156 0.85377 0.78792 0.09907 0.05780 0.15571 1.17432 0.81408 0.75775 0.30206 0.82419 0.87624 0.88765 -0.09614 -0.00073 -0.12915 1.17427 0.81435 0.73810 0.69180 0.95372 0.75863 0.96894 0.16930 0.08250 0.22965 1.17452 0.81379 0.74936 0.72509 0.85941 0.85245 0.81509 0.05832 0.14527 0.06632 1.17442 0.81398 0.76106 0.53539 0.90703 0.83030 0.86386 0.00085 0.20220 0.19055 1.17434 0.81405 0.75229 0.51837 0.88244 0.85730 0.89004 -0.03939 0.19293 0.15683 1.17437 0.81410 0.75407 0.52413 0.93057 0.82564 0.86580 0.09564 0.11909 0.10569 1.17452 0.81398 0.75403 0.65493 0.77616 0.85190 0.90026 -0.03451 0.13132 0.08143 0.51271 0.29286 0.51032 0.23243 0.50803 0.22370 0.50924 0.26571 0.50947 0.28032 0.50740 0.24142 0.51159 0.26351 0.51007 0.27779 0.51184 0.27167 0.51094 0.27463 0.50982 0.26150 0.50899 0.24816 0.50950 0.24809 0.50890 0.22963 0.51024 0.22792 0.50593 0.20919 0.50960 0.22543 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 Cl Cl S O O O N N N 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 -0.011684 -0.023577 0.893013 -0.511918 -0.255558 -0.222087 -0.498425 -0.534349 -0.299476 0.326440 -0.352707 -0.707058 -0.735790 0.361796 -0.720552 0.273607 0.589725 -0.581254 -0.259605 -0.279660 -0.199221 -0.209105 -0.104012 0.194432 0.257254 0.268265 0.225046 0.210215 0.251184 0.224900 0.212143 0.216495 0.214433 0.228675 0.242848 0.242409 0.261464 0.261839 0.284885 0.264968 0.00000 -3.78655349e-01 -4.13816014e-01 8.36103286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9624 -1.0518 2.1252 2.5591 -155.4049 -162.5082 -151.4444 5.3805 0.0660 10.3457 1.0476 -6.0557 5.0081 5.3805 0.0660 10.3457 -85.1651 88.6201 -6.7314 -57.7336 4.3749 22.3051 -17.1422 35.2028 -5.2041 5.4816 -9253.5045 -2476.9969 -1229.6681 400.2026 155.6456 116.1944 -104.9403 136.0107 -141.7295 -1912.8954 -1650.3138 -602.3186 43.6979 20.1334 76.8211 0 -2250.291305 4.914E-9 2.445E-5 0.7788408,-4.5022594,3.7234187,4.0002613,0.0490577,7.6918119 C01 [X(C14H17Cl2N3O3S1)] -0.3786553 -0.413816 0.8361033 @ -0.000002176 0.000002160 0.000000165 0.000002888 -0.000000244 -0.000003502 0.000108401 0.000005789 0.000017414 -0.000016017 0.000028144 -0.000003314 -0.000054766 0.000001172 -0.000025570 0.000004134 0.000000761 0.000004415 -0.000108194 0.000017966 -0.000107341 -0.000019323 -0.000096825 0.000037615 0.000041470 0.000012069 -0.000021916 0.000018098 0.000002369 0.000011511 -0.000010075 -0.000002653 0.000012349 0.000004403 0.000015790 -0.000002542 0.000017731 0.000007631 0.000008253 0.000061723 -0.000029313 0.000051093 0.000007593 0.000002110 -0.000002456 -0.000053720 0.000040036 0.000026985 0.000020416 0.000000033 -0.000011246 -0.000003636 -0.000003028 0.000010157 0.000021113 -0.000001268 0.000008816 -0.000013846 0.000000236 -0.000007249 -0.000008981 0.000008228 0.000003037 0.000010253 -0.000011636 -0.000015669 -0.000024260 0.000018628 0.000010018 0.000003958 -0.000002216 0.000000273 -0.000002354 0.000002182 0.000003404 0.000001359 0.000005733 -0.000000945 -0.000001118 0.000002705 0.000002450 -0.000002680 0.000002713 0.000006623 -0.000005861 0.000000489 -0.000004729 -0.000000207 -0.000001317 -0.000003316 0.000001645 -0.000007238 -0.000007733 0.000000789 -0.000003895 -0.000002176 -0.000003130 -0.000006147 0.000000134 0.000001151 -0.000003136 -0.000004250 0.000001450 -0.000002826 0.000008687 0.000001285 -0.000000986 -0.000002336 0.000003602 -0.000002950 0.000008863 0.000001118 -0.000004815 -0.000001947 -0.000000568 0.000003329 -0.000002302 -0.000003671 0.000000219 -0.000001723 361.1390999999998 AuxInfo=1/0/N:15,12,13,18,11,22,20,21,23,19,17,16,14,10,2,1,9,8,7,6,5,4,3/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.3/rA:40ClClS3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;s7;s10;s10;s10;s5s7s9;s11;s6s8s9;s8;s9;s1s17;s17;s19;s20;s2s21s22;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000178965 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H17Cl2N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.1390999999998 0 1 AuxInfo=1/0/N:15,12,13,18,11,22,20,21,23,19,17,16,14,10,2,1,9,8,7,6,5,4,3/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.3/rA:40ClClS3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;s7;s10;s10;s10;s5s7s9;s11;s6s8s9;s8;s9;s1s17;s17;s19;s20;s2s21s22;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20554.inp" -scrdir="/scratch/" chk=000178965-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 000178965 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 35 35 32 16 16 16 14 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 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 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| 0.000301 0.000074 0.123880 0.026890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.598729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2548.4975886254 288 656 288 98 98 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 40 40 40 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 0 361.1390999999998 AuxInfo=1/0/N:15,12,13,18,11,22,20,21,23,19,17,16,14,10,2,1,9,8,7,6,5,4,3/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.3/rA:40ClClS3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;s7;s10;s10;s10;s5s7s9;s11;s6s8s9;s8;s9;s1s17;s17;s19;s20;s2s21s22;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529634 0.000000 3.870319 7.176958 0.000000 3.534049 6.469494 1.614771 0.000000 5.410726 10.062973 3.947440 5.261403 0.000000 4.642754 6.855645 3.994741 5.113131 4.489928 0.000000 3.819398 8.367464 1.923113 2.964692 2.341763 4.272417 0.000000 3.087827 6.046419 1.952377 2.794280 4.178471 2.341067 2.756416 0.000000 4.711620 8.312203 2.833255 4.340297 2.343469 2.361719 2.427949 2.368245 0.000000 4.244851 9.219457 3.067617 3.547240 2.905560 5.711212 1.521457 4.114161 3.851521 0.000000 5.803043 10.640680 3.954475 4.606267 3.030499 6.651627 2.531027 5.266049 4.473677 1.564997 0.000000 4.076988 9.490046 4.214229 4.633761 3.032951 5.963788 2.481540 4.689261 4.340117 1.553507 2.557047 0.000000 4.067009 8.732973 3.221077 2.943560 4.412949 6.484751 2.519243 4.480879 4.928820 1.548265 2.554206 2.514010 0.000000 4.513661 8.905153 2.745067 4.114851 1.265965 3.637014 1.393199 2.957634 1.448440 2.548787 3.115799 3.036967 3.840421 0.000000 6.553172 10.832250 3.797807 4.489061 3.765944 6.901503 3.046249 5.452644 4.700643 2.628041 1.542136 3.967456 3.180081 3.626806 0.000000 4.006191 6.966072 2.803873 4.033072 3.605342 1.261305 3.044613 1.391143 1.434091 4.514187 5.458707 4.929181 5.274787 2.565190 5.689430 0.000000 2.808114 4.633464 2.915449 3.057961 5.519041 2.921662 3.959660 1.413270 3.722906 5.133860 6.423700 5.599732 5.175610 4.321687 6.619290 2.495384 0.000000 6.039520 9.391395 4.229208 5.785476 2.701895 2.752476 3.732481 3.699627 1.488822 5.010420 5.336219 5.356287 6.248403 2.466706 5.509768 2.461327 4.946832 0.000000 1.809751 4.084312 3.672425 3.322174 6.083424 3.976094 4.400220 2.470275 4.678733 5.252716 6.712996 5.467245 5.055714 4.970827 7.123141 3.564574 1.421417 5.966521 0.000000 4.116847 4.092947 3.791651 3.903165 6.597092 3.259830 5.141377 2.462653 4.528732 6.398455 7.582216 6.975380 6.400077 5.389419 7.577148 3.215867 1.421616 5.539162 2.438475 0.000000 2.765889 2.779020 4.908742 4.292598 7.486406 5.010645 5.777626 3.763705 6.020619 6.547867 8.024609 6.720836 6.167488 6.376877 8.400614 4.810678 2.471082 7.250278 1.407722 2.832172 0.000000 4.632606 2.789109 5.002004 4.767671 7.911003 4.446047 6.366751 3.754898 5.898571 7.510164 8.775124 8.009081 7.326641 6.709341 8.797016 4.548387 2.465938 6.892153 2.824146 1.406518 2.468196 0.000000 4.073289 1.815031 5.436643 4.901839 8.271575 5.176716 6.605327 4.231458 6.506567 7.545869 8.941526 7.872730 7.197611 7.102389 9.135088 5.179985 2.818442 7.622546 2.414835 2.420261 1.408080 1.410564 0.000000 6.282619 11.252585 4.839699 5.226993 3.954907 7.650173 3.459073 6.172999 5.528774 2.156131 1.108316 2.783784 2.695972 4.136190 2.178995 6.457468 7.236473 6.395350 7.363772 8.442428 8.615080 9.566803 9.615531 0.000000 6.213142 11.153565 4.464435 5.369383 2.377838 6.530209 2.822896 5.513357 4.266482 2.180292 1.103203 2.695024 3.491987 2.893360 2.175497 5.430120 6.773171 4.863423 7.140422 7.927846 8.504169 9.183357 9.410164 1.781643 0.000000 4.664148 10.033693 4.640727 5.355137 2.365384 5.771967 2.752645 4.915612 4.065821 2.207175 2.802021 1.100803 3.490245 2.768393 4.224690 4.840907 5.955018 4.821604 5.966811 7.293399 7.271386 8.404348 8.368869 3.163466 2.482671 0.000000 3.119644 8.623238 4.189431 4.424157 3.579331 5.615333 2.725865 4.306238 4.398056 2.198732 3.523347 1.103683 2.751204 3.332864 4.806493 4.671159 5.002517 5.519584 4.662712 6.417303 5.845775 7.336341 7.067366 3.782043 3.727658 1.796971 0.000000 4.783477 10.225822 5.090333 5.308315 3.924518 7.065368 3.441373 5.717031 5.417285 2.176245 2.785646 1.105431 2.724612 4.069116 4.264094 6.026107 6.554550 6.392609 6.296350 7.940027 7.468078 8.913649 8.680963 2.554821 3.006585 1.791382 1.791616 0.000000 3.118491 7.764036 3.162328 2.554222 4.826354 6.169830 2.764363 4.069887 4.985621 2.210220 3.529456 2.786973 1.101749 4.090877 4.169060 5.035980 4.509812 6.398382 4.164779 5.767664 5.189047 6.563884 6.289280 3.729197 4.355694 3.808656 2.566557 3.110224 0.000000 4.683603 8.796626 3.015805 2.588439 4.883130 6.737277 2.864964 4.626049 5.158412 2.227996 2.809092 3.505922 1.101991 4.206135 2.858010 5.497780 5.301758 6.477300 5.344522 6.367206 6.402541 7.293557 7.280252 3.016849 3.854535 4.385263 3.794914 3.734937 1.781202 0.000000 4.750035 9.534024 4.321195 3.959827 5.024486 7.483169 3.452982 5.538207 5.873917 2.151854 2.777168 2.683398 1.104006 4.668655 3.571183 6.289823 6.191846 7.125041 5.934318 7.442841 6.971189 8.311895 8.077166 2.456836 3.711236 3.699318 3.029548 2.423155 1.790057 1.782207 0.000000 6.517085 10.531191 3.752227 4.068258 4.651948 7.313416 3.418565 5.589199 5.284034 2.922379 2.214162 4.371288 2.898259 4.296474 1.105379 6.069401 6.596434 6.256899 7.018772 7.507654 8.198911 8.631416 8.912066 2.554754 3.113069 4.859975 5.084507 4.579990 3.867633 2.247005 3.261655 0.000000 6.433405 10.414766 3.243790 4.243938 3.391376 6.114508 2.753793 4.835434 3.924862 2.924291 2.200787 4.296692 3.641864 3.096058 1.106353 4.944583 6.070875 4.661625 6.769637 6.912757 8.069169 8.193927 8.678622 3.108564 2.538119 4.426192 5.025029 4.830829 4.464402 3.285090 4.279901 1.792177 0.000000 7.624505 11.922731 4.845942 5.561765 4.335581 7.771891 4.058363 6.476470 5.495831 3.569942 2.184746 4.739363 4.148905 4.437294 1.104890 6.599605 7.680640 6.098078 8.218651 8.602650 9.502791 9.844398 10.222069 2.514392 2.503385 4.867475 5.678891 4.897196 5.187686 3.824574 4.354171 1.780736 1.778281 0.000000 6.488346 9.177597 4.574445 6.104617 3.777324 2.487583 4.497077 3.855969 2.111161 5.884004 6.252104 6.322663 7.000182 3.376987 6.258767 2.568472 4.944021 1.099531 6.112468 5.254311 7.291288 6.572399 7.461191 7.336212 5.856947 5.858864 6.402277 7.382312 7.076328 7.130781 7.944394 6.923148 5.314702 6.852455 0.000000 6.752492 10.301709 4.523120 6.124159 2.524290 3.808481 3.881067 4.434952 2.115271 4.991723 4.985510 5.452913 6.309322 2.610749 5.025003 3.357934 5.767967 1.099680 6.787401 6.379290 8.112201 7.764912 8.512131 6.038917 4.407006 4.862788 5.825077 6.404362 6.641930 6.466940 7.119462 5.874839 4.163010 5.446742 1.808944 0.000000 6.130462 9.675533 4.979751 6.456822 2.808325 2.964360 4.208872 4.213549 2.150519 5.351666 5.744652 5.380399 6.669534 2.873365 6.163659 2.920076 5.366674 1.102709 6.226832 6.041761 7.487529 7.324402 7.943118 6.732134 5.151532 4.695910 5.478320 6.396016 6.766473 7.055557 7.469337 6.965880 5.433205 6.732529 1.793128 1.790937 0.000000 4.973781 4.962549 3.854084 4.275583 6.537909 3.032336 5.282324 2.673705 4.308412 6.657969 7.677030 7.354466 6.802810 5.354465 7.515831 3.092930 2.167016 5.130446 3.424990 1.093944 3.925958 2.173697 3.418903 8.616358 7.953892 7.573910 6.927458 8.362184 6.318248 6.677708 7.886327 7.508006 6.727523 8.476330 4.674696 5.922337 5.744580 0.000000 2.892938 2.916948 5.671550 4.897090 8.074957 5.914432 6.355216 4.646949 6.828577 6.925356 8.450398 6.939826 6.422902 7.033409 8.944311 5.690383 3.460857 8.081780 2.178971 3.924557 1.092392 3.457943 2.183353 8.928360 8.962334 7.555351 5.983111 7.570464 5.368036 6.746342 7.094112 8.704477 8.725917 10.047547 8.204883 8.933666 8.240831 5.018330 0.000000 5.724991 2.923284 5.820424 5.624572 8.768082 5.061896 7.288218 4.640733 6.645678 8.482206 9.685211 9.042189 8.303789 7.567177 9.600997 5.303094 3.458825 7.516446 3.916914 2.180352 3.454291 1.092853 2.180281 10.507241 10.083651 9.410145 8.400274 9.961047 7.576649 8.194217 9.305327 9.420705 8.936729 10.620068 7.059938 8.379730 7.985504 2.519677 4.355794 0.000000 C14H17Cl2N3O3S 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 0 361.1390999999998 AuxInfo=1/0/N:15,12,13,18,11,22,20,21,23,19,17,16,14,10,2,1,9,8,7,6,5,4,3/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.3/rA:40ClClS3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;;s7;s10;s10;s10;s5s7s9;s11;s6s8s9;s8;s9;s1s17;s17;s19;s20;s2s21s22;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s18;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3868175 0.1269251 0.1123153 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= 17020 NPrTT= 83967 LenC2= 14405 LenP2D= 43569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.77D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 268 269 269 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2249.42460957886 -2248.08782809616 1.336781482696 -2249.42027338993 -1.332445293767 -2250.07811480579 -0.657841415858 -2250.05735791038 0.020756895405 -2249.91361548795 0.143742422431 -2250.27757492003 -0.363959432077 -2250.28823416758 -0.010659247547 -2250.29092197920 -0.002687811623 -2250.29099178051 -0.000069801315 -2250.29101804964 -0.000026269125 -2250.29102290249 -0.000004852855 -2250.29124968600 -0.000226783510 -2250.29125075757 -0.000001071567 -2250.29124422377 0.000006533803 -2250.29125306443 -0.000008840665 -2250.29125366677 -0.000000602338 -2250.29125369338 -0.000000026614 -2250.29125369419 -0.000000000805 -2250.29125369436 -0.000000000171 -2250.29125369440 -0.000000000043 -2250.29125369434 0.000000000065 -2250.29125369 22 2.242164959082e+03 -1.040272624033e+04 3.361772438928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 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= 750000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 8.46D+02 1.37D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 4.28D+02 4.64D+00. 120 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.40D+00 2.04D-01. 120 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.90D-03 7.06D-03. 94 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 3.68D-07 4.39D-05. 18 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 5.85D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 9.88D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.503 1.174 214.676 17.268 4.782 163.031 646.011 -10.466 469.487 69.075 -26.831 344.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7012.900S 2017-09-12T19:06:41.000+02:00 -100.72608 -100.72428 -88.26445 -18.80450 -18.76347 -18.76084 -14.06576 -14.06428 -14.06105 -10.05579 -10.05124 -9.99927 -9.99741 -9.98826 -9.97004 -9.95026 -9.94849 -9.94553 -9.93246 -9.89751 -9.89121 -9.89061 -9.88711 -9.20496 -9.20325 -7.85746 -7.03102 -7.02915 -7.01698 -7.01636 -7.01532 -7.01473 -5.87830 -5.87624 -5.87087 -1.00021 -0.97832 -0.96858 -0.88935 -0.87004 -0.85233 -0.83653 -0.80917 -0.77175 -0.74320 -0.71017 -0.69882 -0.67464 -0.67095 -0.64259 -0.62518 -0.61536 -0.59162 -0.57259 -0.56671 -0.53964 -0.53021 -0.49415 -0.47489 -0.46464 -0.45585 -0.44873 -0.43819 -0.42996 -0.41719 -0.41683 -0.40951 -0.39988 -0.39536 -0.38999 -0.38792 -0.38035 -0.37811 -0.37225 -0.36947 -0.36454 -0.35647 -0.35246 -0.35169 -0.34299 -0.33885 -0.33127 -0.32317 -0.31213 -0.30421 -0.29847 -0.29610 -0.29146 -0.28598 -0.28409 -0.27585 -0.25794 -0.25131 -0.25123 -0.24174 -0.23858 -0.22740 -0.22317 -0.13128 -0.10867 -0.07415 -0.06680 -0.05189 -0.04903 -0.03521 -0.01445 -0.01217 0.05704 0.06607 0.08129 0.08928 0.09166 0.09646 0.10094 0.11215 0.11953 0.12322 0.12545 0.13255 0.13643 0.13806 0.14256 0.14815 0.15755 0.16069 0.16986 0.17502 0.17893 0.18399 0.18761 0.19380 0.19765 0.20007 0.20526 0.20836 0.21393 0.22451 0.23964 0.24785 0.25036 0.25446 0.26439 0.26875 0.27240 0.28101 0.28821 0.29081 0.30140 0.30392 0.31045 0.31895 0.32251 0.32671 0.33080 0.33787 0.33941 0.34144 0.34930 0.35216 0.35914 0.36105 0.36976 0.38194 0.38531 0.38838 0.39019 0.39603 0.39917 0.40447 0.41513 0.42485 0.43069 0.43931 0.45729 0.46049 0.47328 0.47747 0.49014 0.49383 0.49768 0.51656 0.52241 0.53131 0.55098 0.55658 0.56486 0.57590 0.57834 0.59999 0.60562 0.62078 0.63302 0.63876 0.64030 0.67483 0.67490 0.68387 0.69042 0.70445 0.72008 0.72569 0.74468 0.75064 0.76763 0.78995 0.79551 0.80305 0.80572 0.82497 0.83763 0.85395 0.86121 0.86736 0.88165 0.88576 0.91269 0.92598 0.93532 0.94109 0.95356 0.96384 0.97353 0.99688 1.01083 1.01335 1.05067 1.06363 1.06566 1.08478 1.09248 1.10351 1.11328 1.13119 1.14741 1.16227 1.16615 1.17210 1.18290 1.19367 1.21523 1.22330 1.26193 1.27407 1.28967 1.29454 1.37556 1.40405 1.42025 1.44254 1.49736 1.56222 1.68562 1.73373 5.01955 5.10796 5.11291 5.85376 5.87784 5.88699 5.88866 5.89645 5.94963 7.30812 8.75363 8.85249 22.24315 22.36090 22.40694 22.47945 22.49855 22.54311 22.54880 22.60153 22.60773 22.63923 22.64196 22.65285 22.66677 22.73977 31.47458 31.50306 31.53267 41.40927 41.53765 41.55890 191.53341 217.64859 217.76530 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 Cl Cl S O O O N N N 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 -0.011680 -0.023585 0.892948 -0.511907 -0.255570 -0.222132 -0.498439 -0.534394 -0.299484 0.326739 -0.352746 -0.707093 -0.735848 0.361710 -0.720522 0.273653 0.589831 -0.581245 -0.259546 -0.279775 -0.199269 -0.209052 -0.104019 0.194392 0.257266 0.268270 0.225059 0.210228 0.251189 0.224876 0.212126 0.216482 0.214405 0.228672 0.242847 0.242401 0.261460 0.261882 0.284908 0.264958 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 Cl Cl S O O O N N N C C C C C C C C C C C C C C -0.011680 -0.023585 0.892948 -0.511907 -0.255570 -0.222132 -0.498439 -0.534394 -0.299484 0.326739 0.098912 -0.003535 -0.047656 0.361710 -0.060963 0.273653 0.589831 0.165463 -0.259546 -0.017892 0.085638 0.055906 -0.104019 0.00000 -3.79617485e-01 -2.31300481e-01 9.03516144e-01 3.46503033e+02 1.17401948e+00 2.14675856e+02 1.72683244e+01 4.78230132e+00 1.63030896e+02 -5.2800 0.0021 0.0024 0.0035 3.6412 6.9921 22.3364 26.0192 35.8872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8988 25.9005 35.7402 39.5726 52.7242 61.2155 82.2406 89.7146 102.4029 119.8286 144.3181 160.3488 163.6405 171.8641 178.7193 194.3112 217.0443 227.8578 234.0684 254.0643 263.9572 280.4258 302.3394 304.9734 314.8179 341.5208 346.1224 359.1646 361.9142 367.1326 377.1562 394.6566 409.0614 449.4294 458.8066 482.8746 497.2051 505.7044 545.0833 557.9240 646.2544 676.5275 688.0016 701.3234 717.9063 739.1318 756.7967 786.5876 807.2375 837.2259 856.3677 865.5304 868.8745 909.7102 919.6848 940.3523 953.5222 980.0751 994.7022 1016.2888 1029.8337 1058.3726 1068.7189 1080.5486 1113.2855 1123.6991 1139.8397 1158.8917 1169.6550 1196.9456 1220.7349 1227.3951 1241.2967 1275.7594 1291.2591 1338.2233 1351.1743 1359.7442 1376.1582 1383.1614 1390.1575 1409.4520 1434.4176 1452.6684 1456.6618 1460.0802 1463.7737 1468.6325 1479.1634 1479.7106 1481.8526 1484.9705 1494.7644 1557.7302 1570.0546 1582.1312 1603.4302 2977.1425 2990.8474 2994.5747 3004.3265 3019.5916 3056.8749 3073.4337 3083.4219 3087.7802 3098.8788 3113.8535 3116.0780 3118.3573 3147.2864 3163.5672 3183.7643 3186.1834 5.9929 4.5816 4.6202 7.3327 4.9525 3.2126 6.8917 1.1368 3.8281 7.6437 9.2427 5.4503 2.1727 7.4002 6.6227 4.4885 1.1797 1.6134 7.9604 4.4802 5.5624 4.9822 2.2451 1.8517 5.6173 2.9028 3.9986 4.5774 5.0736 3.8012 7.4601 6.6491 4.2026 3.7866 5.1989 6.8075 3.2828 3.2641 5.9653 5.1673 7.4255 11.8839 4.9909 6.1396 10.2483 4.5875 2.6629 1.3301 1.7324 5.7617 3.6026 1.4667 4.4962 3.6241 4.0087 1.5462 1.4093 2.5148 1.3001 1.6401 3.8428 1.4736 2.2180 2.5576 3.4287 1.5811 1.4116 3.8393 2.6304 2.5581 2.5403 2.5320 1.3705 4.9221 1.3856 1.4116 4.5875 4.5982 1.1921 5.2441 1.2199 1.1978 1.2017 1.0575 1.2944 1.9369 1.1386 1.0564 1.0748 1.0569 1.0500 1.0468 1.0592 8.5408 7.1678 7.1870 9.8887 1.0364 1.0551 1.0451 1.0372 1.0344 1.0968 1.0986 1.0993 1.0989 1.0989 1.1002 1.1004 1.1002 1.1037 1.0893 1.0961 1.0951 0.0017 0.0018 0.0035 0.0068 0.0081 0.0071 0.0275 0.0054 0.0237 0.0647 0.1134 0.0826 0.0343 0.1288 0.1246 0.0999 0.0327 0.0494 0.2570 0.1704 0.2283 0.2308 0.1209 0.1015 0.3280 0.1995 0.2822 0.3479 0.3915 0.3019 0.6252 0.6102 0.4143 0.4506 0.6448 0.9352 0.4782 0.4918 1.0443 0.9477 1.8272 3.2046 1.3919 1.7792 3.1120 1.4766 0.8986 0.4849 0.6651 2.3795 1.5566 0.6474 1.9999 1.7671 1.9977 0.8056 0.7550 1.4232 0.7579 0.9980 2.4012 0.9726 1.4926 1.7594 2.5037 1.1763 1.0806 3.0380 2.1203 2.1593 2.2303 2.2474 1.2442 4.7199 1.3611 1.4894 4.9346 5.0090 1.3302 5.9111 1.3890 1.4020 1.4568 1.3149 1.6182 2.4328 1.4374 1.3425 1.3855 1.3634 1.3584 1.3601 1.3944 12.2104 10.4103 10.5995 14.9793 5.4122 5.5607 5.5216 5.5159 5.5568 6.0386 6.1143 6.1576 6.1733 6.2173 6.2852 6.2954 6.3035 6.4414 6.4231 6.5464 6.5503 0.2784 0.1179 0.5484 0.1568 0.3077 1.2199 0.1290 0.4072 3.7678 1.2684 0.9797 0.5985 1.6691 1.4601 0.4695 0.5019 0.3405 0.3164 1.4297 1.2951 2.0104 4.9256 8.2337 1.4231 16.8510 0.7429 3.7505 16.6158 9.8331 7.5232 1.1275 23.1422 15.8943 13.5744 15.7673 5.4179 4.5498 4.2404 9.6626 9.2738 1.2367 25.4723 0.4547 13.7981 22.5141 21.4566 8.9333 19.2380 14.8285 19.1356 12.0491 16.2323 24.7944 31.2611 46.4856 0.3478 2.6158 52.2923 3.6830 16.2772 29.9965 3.2712 3.4165 54.9686 18.0087 23.5884 2.0875 13.5784 39.6488 84.3159 43.7667 20.9102 4.7168 108.5689 29.1852 3.7853 3.3214 170.9101 31.5006 32.9646 24.5827 12.9183 108.7441 0.6184 35.1115 190.7166 6.7023 4.8879 4.1711 18.2821 11.7034 9.3388 32.6896 25.4266 253.9114 86.1266 269.4983 22.9742 6.7516 40.6853 22.7471 26.5312 14.1709 47.5435 30.0658 21.5053 36.3511 15.9489 14.1985 9.6327 3.1456 1.0740 0.1981 1.4420 17 17 16 8 8 8 7 7 7 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 -0.01 0.16 -0.12 -0.04 -0.11 0.09 0.00 0.05 0.00 0.02 0.06 0.02 -0.05 -0.02 0.04 -0.01 -0.03 -0.15 0.02 0.01 -0.01 0.00 0.05 0.02 -0.01 0.01 -0.08 0.03 -0.01 0.02 0.07 -0.06 0.13 -0.08 0.02 0.02 0.11 -0.01 -0.06 -0.02 0.00 -0.01 0.17 -0.17 0.16 -0.01 0.00 -0.08 -0.01 0.02 0.02 -0.01 0.00 -0.13 -0.01 0.06 -0.04 -0.01 -0.05 0.09 -0.02 0.03 -0.03 -0.02 -0.09 0.11 -0.03 -0.05 0.05 0.05 -0.05 0.10 0.03 -0.02 0.22 -0.16 0.00 0.08 -0.10 0.08 -0.05 -0.05 -0.01 0.05 0.09 0.04 -0.14 0.19 -0.04 -0.06 0.11 -0.02 -0.04 0.17 -0.23 0.07 0.22 -0.21 0.20 0.19 -0.15 0.22 -0.01 0.02 -0.17 -0.01 0.02 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