Gaussian 09 GINC-KIMIK2026 CBGUSER 000176531 EM64L-G09RevD.01 15-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 343.07749999999976 0 1 AuxInfo=1/0/N:17,18,23,19,20,9,13,15,10,22,21,16,12,14,11,2,1,7,8,5,6,4,3/E:(1,2)(4,5)(10,11)(16,17)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:39ClClOO1O1O1NNCCC3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s4s7s8;s5s8s9;s3s10;s6s7;s3s14;s8;s10;s10;s16;s16;s1s20;s2s19;s21s22;s9;s9;s10;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24186.inp" -scrdir="/scratch/" chk=000176531.chk nprocshared=4 mem=7GB #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 000176531 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 21 22 13 15 11 12 14 9 11 14 11 12 16 12 24 25 13 17 18 26 27 28 15 29 30 19 20 31 32 33 34 35 36 22 37 21 38 23 23 39 1.7211 1.7212 1.4262 1.4075 1.2251 1.2244 1.2326 1.4417 1.4333 1.4059 1.4005 1.3848 1.4318 1.5032 1.0932 1.0933 1.5312 1.5301 1.5272 1.0975 1.0967 1.097 1.5057 1.0945 1.0948 1.3969 1.3969 1.0953 1.0953 1.0949 1.0952 1.095 1.0953 1.3949 1.0862 1.3949 1.0863 1.3949 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 11 11 11 12 7 7 7 12 12 24 13 13 13 17 17 18 4 4 7 5 5 8 3 3 3 10 10 27 6 6 7 3 3 3 14 14 29 8 8 19 10 10 10 31 31 32 10 10 10 34 34 35 16 16 22 16 16 21 1 1 20 2 2 19 21 21 22 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 11 14 14 12 16 16 12 24 25 24 25 25 17 18 26 18 26 26 7 8 8 8 9 9 10 27 28 27 28 28 7 15 15 14 29 30 29 30 30 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 21 38 38 20 23 23 19 23 23 22 39 39 112.0555 110.581 119.0081 130.4106 110.6321 124.6882 124.6788 103.1288 109.9884 109.9395 111.2548 111.2593 111.0016 111.3571 110.4152 108.5075 110.3416 107.3741 108.7424 125.1392 127.8675 106.9268 129.793 121.4653 108.7161 109.9167 108.9297 109.4104 109.8065 110.2985 108.447 123.8393 120.3607 115.7999 106.6966 109.8166 110.27 109.4608 109.395 111.0976 120.1232 120.174 119.7028 110.7137 111.2243 111.2002 107.9808 107.533 108.0382 110.8092 110.8011 111.3183 107.7227 108.0086 108.0422 120.1488 121.2099 118.6084 120.1517 121.1865 118.6267 119.9837 120.0196 119.9967 120.0055 119.9907 120.0037 119.9963 119.9986 120.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 11 11 11 14 14 14 9 9 14 14 9 9 11 11 12 12 16 16 11 11 16 16 11 11 12 12 7 7 24 24 25 25 17 17 17 18 18 18 26 26 26 13 13 13 18 18 18 26 26 26 13 13 13 17 17 17 26 26 26 6 6 6 7 7 7 8 8 20 20 8 8 19 19 16 16 37 37 16 16 38 38 1 1 20 20 2 2 19 19 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 15 15 15 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 10 27 28 14 29 30 12 24 25 12 24 25 4 8 4 8 6 15 6 15 4 7 4 7 5 9 5 9 19 20 19 20 5 8 5 8 5 8 3 27 28 3 27 28 3 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 29 30 3 29 30 22 37 22 37 21 38 21 38 2 23 2 23 1 23 1 23 22 39 22 39 21 39 21 39 -179.313 60.3379 -58.0555 179.9978 -61.46 61.2889 1.1093 -117.6378 119.8388 -179.0575 62.1954 -60.328 175.9348 -1.2941 -3.8737 178.8975 0.1985 -179.6873 179.9934 0.1077 -176.2015 0.9278 3.4545 -179.4162 -178.3822 -0.239 1.9618 -179.895 -149.6153 30.3775 29.9932 -150.0141 177.7931 -0.5342 -64.3446 117.328 59.9862 -118.3412 60.8658 -179.3171 -59.8577 -176.1911 -56.374 63.0853 -57.1041 62.713 -177.8277 179.87 59.8104 -60.6495 56.8848 -63.1749 176.3653 -61.4787 178.4616 58.0018 178.2283 58.7078 -61.5504 -58.2385 -177.759 61.9828 59.284 -60.2365 179.5053 -1.4265 -120.2011 117.8519 178.4636 59.6889 -62.2581 179.9912 2.1094 -0.0016 -177.8834 -179.9898 2.1918 0.003 -177.8154 179.9927 -0.0016 -2.0709 177.9348 -179.9601 -0.0013 -2.0862 177.8726 179.9569 -0.0278 -0.0019 -179.9866 -179.9909 -0.0063 0.0033 179.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 15931 NPrTT= 79930 LenC2= 12137 LenP2D= 37180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00360 0.00392 0.00691 0.00938 0.01099 0.01240 0.01269 0.01340 0.01459 0.01518 0.01610 0.01672 0.01872 0.02119 0.02132 0.02145 0.02156 0.02156 0.02156 0.02157 0.02160 0.02775 0.03593 0.03906 0.04662 0.04958 0.05320 0.05383 0.05461 0.05551 0.05587 0.05613 0.05673 0.06533 0.07206 0.07552 0.08822 0.10288 0.11205 0.11457 0.13614 0.13976 0.15574 0.15973 0.15998 0.16000 0.16000 0.16000 0.16005 0.16012 0.16051 0.16556 0.16945 0.17371 0.22126 0.22616 0.23216 0.23524 0.23878 0.24606 0.24781 0.24998 0.24999 0.25000 0.25000 0.25001 0.25069 0.25156 0.25418 0.27494 0.27608 0.29308 0.29630 0.29773 0.31317 0.33448 0.33809 0.33898 0.33972 0.34070 0.34198 0.34204 0.34219 0.34234 0.34252 0.34258 0.34304 0.34354 0.34428 0.34613 0.35082 0.35256 0.35346 0.37609 0.39082 0.40826 0.41223 0.42370 0.42883 0.43864 0.44175 0.45114 0.46203 0.46324 0.46479 0.46588 0.48191 0.86503 0.92336 0.93425 RFO step: Lambda=-1.01765576D-06. 1 2 3 0.00149007 0.00000247 0.00000000 0.00000119 0.00000070 0.00000070 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 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 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 3.43611 3.43471 2.78587 2.72930 2.36408 2.35907 2.36488 2.78664 2.66564 2.70747 2.72277 2.69729 2.72007 2.88291 2.08551 2.08534 2.90405 2.92012 2.92288 2.09468 2.10362 2.10608 2.88498 2.10346 2.10443 2.67925 2.67886 2.08905 2.09362 2.08444 2.08761 2.09082 2.09230 2.65511 2.06025 2.65501 2.06011 2.66060 2.66079 2.06376 1.95385 1.95455 2.08447 2.24412 1.94233 2.15731 2.18354 1.80806 1.94755 1.95030 1.94227 1.93978 1.87695 1.93948 1.91431 1.86725 1.94965 1.89155 1.89919 2.22181 2.20400 1.85736 2.21276 2.20796 1.86246 1.88256 1.91401 1.91558 1.93210 1.92786 1.89184 2.06197 2.18863 2.03258 1.88347 1.95951 1.95873 1.90952 1.90596 1.84599 2.08011 2.09391 2.10911 1.93323 1.93224 1.93107 1.88133 1.89454 1.88992 1.92724 1.95122 1.93716 1.88228 1.87746 1.88587 2.06327 2.11448 2.10527 2.06276 2.11504 2.10518 2.06891 2.06758 2.14668 2.06895 2.06823 2.14599 2.03852 2.12221 2.12245 -3.13395 1.04376 -1.03270 3.10705 -1.07042 1.00625 -0.00689 -2.09816 2.08281 3.12508 1.03381 -1.06840 3.13913 0.00386 0.00826 -3.12701 0.00969 -3.13443 3.13987 -0.00425 -3.13422 0.00114 0.00629 -3.14155 3.14095 -0.00537 0.00047 3.13733 -2.58700 0.56611 0.55335 -2.57673 -3.13911 0.00720 -1.04424 2.10207 1.04719 -2.08968 1.06370 -3.12539 -1.02982 -3.05516 -0.96106 1.13451 -0.99800 1.09610 -3.09151 -3.08027 1.11690 -0.97846 1.05881 -1.02720 -3.12257 -1.03333 -3.11934 1.06848 3.11437 1.01869 -1.08834 -1.01043 -3.10611 1.07004 1.07721 -1.01847 -3.12551 -0.02037 -2.15709 2.11325 3.12396 0.98724 -1.02560 -3.13028 -0.00841 -0.00031 3.12156 3.13738 -0.02626 0.00750 3.12704 -3.14127 -0.00568 0.01994 -3.12766 3.13873 -0.00937 0.01906 -3.12904 3.13881 -0.00218 0.00372 -3.13727 3.13964 -0.00255 0.00405 -3.13815 -0.00011 -0.00012 0.00015 0.00011 0.00001 0.00019 0.00005 0.00012 0.00000 0.00006 0.00005 0.00000 -0.00008 0.00008 0.00001 0.00002 0.00009 -0.00003 0.00006 0.00003 0.00002 0.00006 0.00031 0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00003 0.00001 0.00003 0.00004 0.00003 0.00002 0.00014 0.00000 0.00002 -0.00003 0.00010 -0.00008 -0.00002 0.00001 -0.00002 0.00004 0.00004 -0.00008 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00008 -0.00007 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00018 0.00010 0.00007 0.00010 -0.00005 -0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00006 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00003 -0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00005 -0.00005 0.00006 -0.00003 -0.00005 0.00004 -0.00006 0.00002 -0.00007 0.00003 -0.00006 0.00003 -0.00006 0.00000 -0.00006 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00002 0.00005 -0.00001 0.00002 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-0.00061 -0.00046 -0.00006 -0.00024 -0.00002 -0.00021 0.00003 -0.00019 0.00000 -0.00022 0.00002 0.00004 0.00020 0.00023 -0.00002 0.00002 0.00020 0.00024 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00039 -0.00044 0.00039 -0.00004 -0.00015 -0.00004 -0.00025 0.00000 0.00016 0.00030 0.00000 -0.00017 -0.00024 0.00013 -0.00010 0.00010 0.00006 -0.00009 0.00010 0.00001 -0.00008 -0.00005 0.00042 -0.00007 -0.00002 -0.00001 0.00005 0.00008 0.00002 0.00007 0.00006 0.00003 0.00003 -0.00002 0.00006 -0.00006 0.00006 0.00001 0.00001 0.00005 0.00024 -0.00008 -0.00006 0.00013 0.00006 -0.00005 -0.00001 0.00002 0.00010 0.00005 0.00025 -0.00061 0.00017 -0.00001 0.00032 0.00005 -0.00017 -0.00014 -0.00006 0.00002 -0.00001 0.00000 0.00022 -0.00022 -0.00001 0.00018 -0.00025 -0.00018 0.00008 0.00010 0.00006 -0.00031 0.00026 0.00005 0.00010 -0.00013 -0.00005 0.00013 -0.00013 0.00008 0.00017 0.00004 -0.00021 -0.00002 0.00008 -0.00011 0.00005 -0.00014 0.00015 0.00006 -0.00006 0.00007 0.00000 0.00000 -0.00007 0.00013 0.00005 -0.00018 0.00017 0.00002 -0.00019 0.00002 0.00005 -0.00007 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00103 0.00097 0.00116 -0.00289 -0.00275 -0.00276 -0.00095 -0.00131 -0.00164 -0.00167 -0.00204 -0.00237 0.00131 -0.00039 0.00212 0.00042 -0.00146 0.00187 -0.00232 0.00101 0.00004 0.00172 -0.00014 0.00154 0.00019 -0.00231 0.00037 -0.00212 -0.00172 -0.00177 -0.00192 -0.00197 -0.00056 0.00192 -0.00030 0.00219 -0.00032 0.00217 0.00141 0.00126 0.00145 0.00142 0.00127 0.00146 0.00155 0.00140 0.00159 0.00076 0.00066 0.00050 0.00047 0.00038 0.00021 0.00074 0.00064 0.00048 0.00231 0.00230 0.00238 0.00241 0.00240 0.00248 0.00209 0.00209 0.00217 0.00110 0.00112 0.00103 -0.00250 -0.00248 -0.00257 0.00002 0.00020 0.00007 0.00025 0.00014 0.00019 0.00009 0.00014 -0.00035 -0.00013 -0.00052 -0.00031 -0.00045 -0.00021 -0.00051 -0.00026 0.00039 0.00032 0.00015 0.00007 0.00024 0.00032 0.00003 0.00010 -0.00050 -0.00052 0.00021 0.00009 -0.00007 0.00010 -0.00004 0.00014 0.00014 0.00012 0.00002 -0.00009 -0.00011 0.00022 -0.00003 0.00007 0.00021 -0.00009 0.00013 0.00005 0.00002 0.00009 0.00068 -0.00003 0.00002 -0.00006 0.00000 0.00009 0.00006 0.00007 0.00009 0.00005 0.00007 0.00004 0.00007 0.00001 0.00007 0.00004 0.00003 0.00008 0.00035 -0.00004 0.00002 0.00002 0.00017 -0.00016 -0.00001 0.00002 0.00005 0.00011 0.00026 -0.00057 0.00011 -0.00005 0.00027 -0.00001 -0.00012 -0.00008 -0.00001 0.00004 0.00003 -0.00005 0.00008 0.00001 -0.00009 0.00029 -0.00014 0.00002 -0.00001 0.00002 -0.00018 -0.00042 0.00024 0.00018 0.00016 -0.00013 -0.00007 0.00022 -0.00005 -0.00013 0.00001 -0.00002 0.00002 -0.00007 0.00001 -0.00014 0.00007 0.00003 0.00010 0.00010 -0.00004 -0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00007 -0.00010 0.00006 0.00007 -0.00013 0.00004 0.00010 -0.00014 0.00002 0.00009 -0.00010 0.00014 -0.00006 -0.00008 0.00081 0.00073 0.00103 -0.00192 -0.00162 -0.00193 0.00024 -0.00012 -0.00037 -0.00039 -0.00075 -0.00100 0.00195 -0.00102 0.00265 -0.00031 -0.00231 0.00230 -0.00306 0.00155 -0.00146 0.00146 -0.00153 0.00140 -0.00117 -0.00132 -0.00110 -0.00125 -0.00158 -0.00167 -0.00165 -0.00174 0.00050 0.00065 0.00071 0.00085 0.00064 0.00079 0.00078 0.00078 0.00056 0.00078 0.00078 0.00057 0.00091 0.00091 0.00069 0.00006 0.00000 -0.00004 -0.00017 -0.00023 -0.00026 -0.00003 -0.00009 -0.00012 0.00152 0.00146 0.00157 0.00157 0.00151 0.00161 0.00139 0.00133 0.00144 0.00197 0.00190 0.00195 -0.00301 -0.00309 -0.00303 -0.00004 -0.00005 0.00005 0.00004 0.00018 0.00001 0.00009 -0.00008 -0.00033 -0.00009 -0.00032 -0.00008 -0.00047 -0.00019 -0.00030 -0.00002 0.00043 0.00032 0.00015 0.00004 0.00023 0.00034 0.00000 0.00010 3.43561 3.43419 2.78608 2.72940 2.36401 2.35917 2.36485 2.78678 2.66578 2.70759 2.72280 2.69719 2.71996 2.88313 2.08548 2.08541 2.90425 2.92003 2.92301 2.09474 2.10364 2.10616 2.88566 2.10343 2.10445 2.67919 2.67885 2.08914 2.09369 2.08451 2.08770 2.09087 2.09237 2.65516 2.06032 2.65502 2.06018 2.66065 2.66082 2.06383 1.95419 1.95451 2.08448 2.24414 1.94250 2.15716 2.18353 1.80808 1.94760 1.95041 1.94253 1.93921 1.87706 1.93943 1.91458 1.86724 1.94953 1.89147 1.89917 2.22185 2.20403 1.85730 2.21284 2.20797 1.86236 1.88285 1.91387 1.91560 1.93209 1.92788 1.89166 2.06155 2.18887 2.03276 1.88363 1.95938 1.95866 1.90975 1.90592 1.84586 2.08011 2.09388 2.10913 1.93316 1.93226 1.93093 1.88141 1.89457 1.89002 1.92734 1.95118 1.93715 1.88230 1.87745 1.88581 2.06329 2.11455 2.10517 2.06281 2.11510 2.10505 2.06896 2.06767 2.14654 2.06897 2.06831 2.14589 2.03866 2.12215 2.12238 -3.13314 1.04449 -1.03167 3.10513 -1.07204 1.00432 -0.00665 -2.09827 2.08244 3.12469 1.03307 -1.06940 3.14107 0.00284 0.01091 -3.12733 0.00738 -3.13213 3.13681 -0.00270 -3.13568 0.00260 0.00476 -3.14015 3.13978 -0.00669 -0.00063 3.13608 -2.58858 0.56444 0.55170 -2.57847 -3.13861 0.00784 -1.04354 2.10292 1.04783 -2.08889 1.06448 -3.12461 -1.02926 -3.05437 -0.96028 1.13508 -0.99709 1.09701 -3.09082 -3.08021 1.11690 -0.97850 1.05864 -1.02743 -3.12283 -1.03336 -3.11943 1.06835 3.11590 1.02016 -1.08677 -1.00886 -3.10460 1.07165 1.07860 -1.01714 -3.12407 -0.01840 -2.15519 2.11521 3.12095 0.98415 -1.02863 -3.13032 -0.00846 -0.00026 3.12160 3.13756 -0.02626 0.00759 3.12696 3.14159 -0.00577 0.01962 -3.12774 3.13826 -0.00956 0.01875 -3.12906 3.13924 -0.00185 0.00387 -3.13723 3.13987 -0.00222 0.00404 -3.13805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000048 0.008421 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.664172e-06 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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 21 22 13 15 11 12 14 9 11 14 11 12 16 12 24 25 13 17 18 26 27 28 15 29 30 19 20 31 32 33 34 35 36 22 37 21 38 23 23 39 1.8183 1.8176 1.4742 1.4443 1.251 1.2484 1.2514 1.4746 1.4106 1.4327 1.4408 1.4273 1.4394 1.5256 1.1036 1.1035 1.5368 1.5453 1.5467 1.1085 1.1132 1.1145 1.5267 1.1131 1.1136 1.4178 1.4176 1.1055 1.1079 1.103 1.1047 1.1064 1.1072 1.405 1.0902 1.405 1.0902 1.4079 1.408 1.0921 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 11 11 11 12 7 7 7 12 12 24 13 13 13 17 17 18 4 4 7 5 5 8 3 3 3 10 10 27 6 6 7 3 3 3 14 14 29 8 8 19 10 10 10 31 31 32 10 10 10 34 34 35 16 16 22 16 16 21 1 1 20 2 2 19 21 21 22 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 11 14 14 12 16 16 12 24 25 24 25 25 17 18 26 18 26 26 7 8 8 8 9 9 10 27 28 27 28 28 7 15 15 14 29 30 29 30 30 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 21 38 38 20 23 23 19 23 23 22 39 39 111.9471 111.9874 119.431 128.5788 111.2873 123.605 125.1077 103.5941 111.5863 111.7441 111.2837 111.141 107.5414 111.124 109.6819 106.9853 111.7067 108.3777 108.8155 127.3004 126.2799 106.4186 126.7816 126.5069 106.7109 107.8627 109.6647 109.7544 110.7011 110.4582 108.3944 118.1421 125.3995 116.4583 107.9148 112.2715 112.2271 109.4077 109.2037 105.7673 119.1813 119.972 120.8434 110.7659 110.7094 110.6423 107.7924 108.5489 108.2845 110.4229 111.7967 110.9909 107.8465 107.5707 108.0526 118.2164 121.1507 120.6232 118.1872 121.1826 120.618 118.5398 118.4636 122.9956 118.5422 118.5008 122.9562 116.7988 121.5935 121.6076 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 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 15 15 15 13 13 13 11 11 11 14 14 14 9 9 14 14 9 9 11 11 12 12 16 16 11 11 16 16 11 11 12 12 7 7 24 24 25 25 17 17 17 18 18 18 26 26 26 13 13 13 18 18 18 26 26 26 13 13 13 17 17 17 26 26 26 6 6 6 7 7 7 8 8 20 20 8 8 19 19 16 16 37 37 16 16 38 38 1 1 20 20 2 2 19 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 15 15 15 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 10 27 28 14 29 30 12 24 25 12 24 25 4 8 4 8 6 15 6 15 4 7 4 7 5 9 5 9 19 20 19 20 5 8 5 8 5 8 3 27 28 3 27 28 3 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 29 30 3 29 30 22 37 22 37 21 38 21 38 2 23 2 23 1 23 1 23 22 39 22 39 21 39 21 -179.5622 59.803 -59.1694 178.0211 -61.3305 57.6537 -0.3946 -120.2154 119.3364 179.0541 59.2332 -61.2149 179.8587 0.2211 0.473 -179.1647 0.5552 -179.5898 179.9012 -0.2438 -179.5774 0.065 0.3602 -179.9974 179.9634 -0.3079 0.0269 179.7556 -148.2243 32.4356 31.7046 -147.6355 -179.858 0.4124 -59.8307 120.4396 59.9996 -119.73 60.9453 -179.0717 -59.0043 -175.0476 -55.0646 65.0028 -57.1811 62.802 -177.1306 -176.4863 63.9938 -56.0618 60.6655 -58.8545 -178.91 -59.2053 -178.7252 61.2192 178.4403 58.3669 -62.3575 -57.8935 -177.9669 61.3087 61.7194 -58.354 -179.0784 -1.1672 -123.5922 121.0805 178.9896 56.5646 -58.7627 -179.352 -0.4821 -0.0179 178.852 179.7588 -1.5047 0.4299 179.1664 180.0183 -0.3255 1.1422 -179.2016 179.8359 -0.5368 1.0919 -179.2807 179.8408 -0.1248 0.2131 -179.7524 179.8882 -0.1462 0.2319 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 343.07749999999976 AuxInfo=1/0/N:17,18,23,19,20,9,13,15,10,22,21,16,12,14,11,2,1,7,8,5,6,4,3/E:(1,2)(4,5)(10,11)(16,17)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:39ClClOO1O1O1NNCCC3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s4s7s8;s5s8s9;s3s10;s6s7;s3s14;s8;s10;s10;s16;s16;s1s20;s2s19;s21s22;s9;s9;s10;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397247 0.000000 9.059031 10.716745 0.000000 5.026402 6.821881 4.233131 0.000000 6.849776 5.041465 7.078442 4.638453 0.000000 9.071134 9.558515 2.549163 4.275399 5.178787 0.000000 6.880841 7.352767 3.632060 2.361473 3.477390 2.329347 0.000000 5.152134 5.151804 5.696037 2.359831 2.363758 4.578733 2.276936 0.000000 7.420181 6.946373 4.790828 3.538390 2.383317 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1.22403 0.97453 1.00960 1.09114 0.92339 1.80377 1.78434 1.80063 0.22672 0.22821 0.22750 0.94220 0.69612 0.89655 0.94608 0.54915 0.91461 0.74382 1.22403 0.97454 1.00960 1.09133 0.92350 1.78897 1.79967 1.80008 0.22784 0.22704 0.22753 0.75495 0.89021 0.88956 0.64096 0.86392 0.90282 1.13227 0.85942 0.93867 0.90500 0.97692 1.11914 1.36139 0.16561 0.31364 0.45850 1.13247 0.85918 0.97463 0.84703 1.29373 1.06855 1.03951 0.38735 0.21975 0.36372 1.13249 0.85917 0.97715 0.84343 1.20802 1.18046 1.00520 0.29992 0.31041 0.34444 1.13253 0.85913 0.98027 0.85239 1.23056 1.15554 0.99387 0.35071 0.26683 0.35108 1.15917 0.83098 0.82411 0.69475 0.97882 0.96473 1.16311 0.11047 0.06663 0.43090 1.15912 0.83098 0.82467 0.72126 0.98142 1.00178 1.14487 0.13605 0.07661 0.43924 1.17417 0.81415 0.73834 0.64735 0.86056 0.85202 0.99270 0.06911 0.07318 0.27389 1.17429 0.81415 0.72773 0.52765 0.84813 0.88661 0.89743 0.04127 0.06500 0.10149 1.17441 0.81432 0.79482 0.08963 0.84942 0.87820 0.79792 0.14892 0.04682 0.14366 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0.51906 0.25845 0.52341 0.28404 0.52173 0.29815 0.51369 0.25325 0.51437 0.25982 0.51565 0.27455 0.51509 0.28968 0.51211 0.22960 0.51442 0.26070 0.51596 0.27099 0.51441 0.27816 0.50899 0.18916 0.50950 0.19422 0.51080 0.20924 -0.2536 -2.0429 -0.3591 2.0897 -156.5786 -158.1885 -145.8025 -5.8397 -0.3663 -3.0750 -3.0554 -4.6653 7.7207 -5.8397 -0.3663 -3.0750 143.7322 65.9100 3.5654 50.4987 -63.0898 -19.1032 54.1797 32.4330 -5.6910 4.3599 -15792.1427 -2935.5065 -466.8435 -124.4569 -156.1907 -79.4703 42.5063 -85.7789 82.6906 -3283.7340 -2801.3770 -534.8134 9.5201 9.8014 -51.4143 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 0 343.07749999999976 AuxInfo=1/0/N:17,18,23,19,20,9,13,15,10,22,21,16,12,14,11,2,1,7,8,5,6,4,3/E:(1,2)(4,5)(10,11)(16,17)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:39ClClOO1O1O1NNCCC3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s4s7s8;s5s8s9;s3s10;s6s7;s3s14;s8;s10;s10;s16;s16;s1s20;s2s19;s21s22;s9;s9;s10;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549801 0.000000 9.136107 10.848540 0.000000 5.059933 6.912448 4.276860 0.000000 6.936229 5.077513 7.274643 4.729372 0.000000 9.127612 9.605324 2.719130 4.294097 5.230150 0.000000 6.950884 7.443538 3.723846 2.386127 3.574226 2.304382 0.000000 5.250118 5.239155 5.785391 2.402963 2.393647 4.551564 2.283574 0.000000 7.525559 7.064772 4.912478 3.603371 2.480283 2.753548 1.474626 2.370005 0.000000 10.901648 13.119208 2.434086 6.367663 9.708673 4.934699 6.153144 8.147175 7.333574 0.000000 5.584943 6.504860 4.420953 1.251019 3.572870 3.645910 1.410596 1.440829 2.392047 6.740660 0.000000 6.509288 5.584638 6.078602 3.571330 1.248367 4.221780 2.357840 1.427342 1.525571 8.510015 2.367812 0.000000 9.380262 11.672559 1.474219 4.865273 8.498412 4.190870 4.925936 6.765042 6.235061 1.536757 5.334883 7.268777 0.000000 7.975146 8.837077 2.402739 3.064701 4.892940 1.251443 1.432730 3.689353 2.510684 4.829665 2.561846 3.727392 3.745106 0.000000 7.780219 9.444382 1.444286 2.850084 6.083104 2.471894 2.516447 4.401611 3.883259 3.745658 3.004193 4.850542 2.418855 1.526665 0.000000 4.094815 4.094590 6.948275 2.983837 3.007895 5.963692 3.669029 1.439400 3.770848 9.220843 2.538415 2.544080 7.765347 5.026749 5.516915 0.000000 11.439233 13.669116 2.926331 6.954587 9.875178 4.927211 6.424489 8.517485 7.456530 1.545263 7.171887 8.727037 2.541865 5.060274 4.254792 9.671580 0.000000 11.448827 14.082478 3.802770 7.269419 11.007078 6.425605 7.433516 9.271701 8.702048 1.546720 7.836135 9.782500 2.520923 6.193206 4.936420 10.220618 2.558936 0.000000 4.626529 2.778135 8.133188 4.289625 2.947566 6.914200 4.698524 2.464158 4.463024 10.441202 3.751252 3.024577 9.009734 6.098775 6.726231 1.417796 10.921103 11.467630 0.000000 2.778719 4.626532 7.138545 2.925333 4.311841 6.620307 4.350255 2.473901 4.784979 9.240002 3.022226 3.755755 7.730286 5.546144 5.702535 1.417590 9.716204 10.083032 2.465884 0.000000 1.818309 4.076034 8.460235 4.204226 5.245816 8.016948 5.736689 3.744104 6.091880 10.483417 4.400795 4.921027 8.956886 6.937913 7.030878 2.421787 11.010254 11.232261 2.808221 1.404971 0.000000 4.076417 1.817571 9.294547 5.222486 4.226810 8.255455 5.998715 3.738164 5.849007 11.530580 4.917685 4.402942 10.055342 7.376420 7.863877 2.422380 12.060112 12.460348 1.405025 2.808963 2.398414 0.000000 2.780064 2.780011 9.481330 5.232989 5.256809 8.781203 6.477488 4.281497 6.582844 11.590398 5.225261 5.227971 10.072803 7.780906 8.038786 2.842148 12.142356 12.392136 2.471649 2.471973 1.407929 1.408031 0.000000 8.368778 7.391192 5.106341 4.300726 2.854805 2.761157 2.142409 3.132155 1.103604 7.466002 3.149150 2.183477 6.484533 2.824980 4.249770 4.470938 7.648432 8.871281 4.952081 5.600424 6.859666 6.356602 7.225596 0.000000 8.038440 7.726462 5.135344 4.298370 2.853469 2.781865 2.144282 3.125899 1.103513 7.488168 3.144969 2.181617 6.498231 2.840916 4.264881 4.462685 7.381409 8.908447 5.172944 5.378039 6.681912 6.520901 7.213925 1.780389 0.000000 11.404842 13.197609 2.613262 6.664610 9.711060 4.814278 6.225287 8.289851 7.307119 1.108459 6.925734 8.546236 2.141386 4.866667 3.970803 9.421375 2.167159 2.174151 10.554428 9.582871 10.846590 11.693837 11.866661 7.274149 7.517562 0.000000 9.145370 11.407843 2.125325 4.726632 8.622297 4.685785 5.114731 6.760781 6.478559 2.193228 5.336881 7.386966 1.113188 4.087226 2.680734 7.652328 3.514193 2.734368 8.844719 7.589713 8.742042 9.826139 9.819650 6.670134 6.912083 2.505969 0.000000 8.890465 11.655415 2.127448 4.745803 8.614182 4.646718 5.099421 6.764663 6.456641 2.191109 5.339925 7.379173 1.114487 4.064031 2.677683 7.667069 2.789996 2.813362 8.990283 7.456686 8.640437 9.961485 9.847064 6.878773 6.646556 3.080306 1.806723 0.000000 7.435853 9.027295 2.131557 2.518629 6.160635 3.193730 2.772922 4.297586 4.173851 4.125843 2.907520 4.929982 2.724307 2.167727 1.113102 5.265036 4.952624 5.125165 6.411203 5.430122 6.680025 7.481321 7.639362 4.443418 4.792838 4.241618 2.507386 3.085969 0.000000 7.117186 9.352277 2.131416 2.556409 6.189471 3.179236 2.785621 4.331750 4.185548 4.103104 2.937656 4.957427 2.695124 2.165474 1.113616 5.305211 4.464598 5.134446 6.629139 5.253220 6.552002 7.671502 7.682147 4.790810 4.456477 4.584917 3.046729 2.470933 1.775611 0.000000 12.542024 14.704183 3.903854 8.030593 10.811674 5.733880 7.404462 9.546696 8.363419 2.195734 8.216053 9.688895 3.505219 6.008832 5.286745 10.730189 1.105480 2.823927 11.957573 10.808380 12.107870 13.118178 13.228375 8.476585 8.251327 2.508104 4.362662 3.819618 5.948064 5.558494 0.000000 11.142116 13.762696 3.382430 6.974208 10.079470 5.405668 6.660163 8.623894 7.742612 2.196837 7.280591 8.923821 2.833825 5.396288 4.501354 9.700564 1.107897 2.809656 11.012818 9.606681 10.860246 12.090085 12.062917 8.079392 7.610183 3.096511 3.842808 2.626188 5.249141 4.433525 1.788301 0.000000 11.211852 13.102944 2.553968 6.589178 9.063817 4.030135 5.725761 7.897751 6.623486 2.192330 6.624989 7.962442 2.767320 4.344040 3.834686 9.132052 1.103040 3.518193 10.339324 9.299179 10.641334 11.538185 11.716820 6.787110 6.468203 2.518190 3.801377 3.096940 4.676005 4.134238 1.792929 1.791909 0.000000 12.546694 15.106251 4.615201 8.313045 11.884285 7.097602 8.319787 10.245091 9.521752 2.192083 8.818780 10.676784 3.487392 7.015912 5.864460 11.242707 2.796732 1.104718 12.476592 11.147017 12.314687 13.501122 13.465943 9.629586 9.674865 2.527082 3.753316 3.823975 6.103169 6.117670 2.609562 3.135657 3.815532 0.000000 11.286485 13.877157 4.106743 7.197036 11.107770 6.756045 7.567016 9.280483 8.880692 2.210737 7.850978 9.876885 2.777781 6.410350 5.082253 10.150593 3.529972 1.106412 11.351551 9.997049 11.085085 12.292087 12.207903 9.005640 9.216425 2.526782 2.525129 3.184747 5.027433 5.347190 3.832267 3.838714 4.376729 1.787099 0.000000 11.121024 14.152468 4.167308 7.267360 11.193966 6.817521 7.639114 9.361124 8.956417 2.201171 7.925391 9.959580 2.798302 6.476839 5.144477 10.232681 2.833604 1.107199 11.539042 9.956889 11.059815 12.468500 12.289034 9.253496 9.116099 3.103589 3.102802 2.633879 5.390665 5.101086 3.206936 2.632232 3.836430 1.784596 1.791446 0.000000 5.716608 2.904556 8.280938 4.803865 2.375248 6.772693 4.718424 2.703043 4.195133 10.644110 4.048254 2.757673 9.279772 6.114966 6.935227 2.190420 11.095803 11.757791 1.090235 3.458163 3.898316 2.173311 3.453353 4.488892 4.914882 10.658673 9.138502 9.368525 6.650425 6.985705 12.092198 11.276806 10.441046 12.725012 11.655736 11.916488 0.000000 2.904815 5.716553 6.445697 2.358755 4.823967 6.228954 4.081930 2.719498 4.785940 8.439923 2.757802 4.053648 6.928638 5.093911 5.045900 2.190511 8.886340 9.227336 3.458370 1.090164 2.173148 3.898994 3.453435 5.680341 5.299377 8.872891 6.837176 6.554356 4.846908 4.447344 9.988034 8.702939 8.530530 10.296935 9.182938 9.030249 4.368157 0.000000 2.924064 2.924808 10.496634 6.227305 6.251012 9.867532 7.563276 5.373585 7.669317 12.552930 6.293960 6.296408 11.025792 8.853893 9.058200 3.934240 13.131565 13.293665 3.461430 3.461524 2.187689 2.187928 1.092092 8.299827 8.287518 12.849515 10.736200 10.766910 8.627013 8.670083 14.222486 13.021539 12.739047 14.378021 13.076516 13.156905 4.354609 4.354312 0.000000 0.3817491 0.0782825 0.0673764 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 79930 LenC2= 12066 LenP2D= 36853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.55D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1909.67805047432 -1909.09164095776 0.586409516558 -1910.01802065252 -0.926379694757 -1910.24786738333 -0.229846730817 -1910.28209709264 -0.034229709309 -1910.29255797043 -0.010460877792 -1910.29377349004 -0.001215519605 -1910.29389147876 -0.000117988724 -1910.29391227642 -0.000020797656 -1910.29413845512 -0.000226178706 -1910.29413631147 0.000002143650 -1910.29413919792 -0.000002886444 -1910.29413915417 0.000000043749 -1910.29413927486 -0.000000120686 -1910.29413928325 -0.000000008397 -1910.29413928389 -0.000000000635 -1910.29413928395 -0.000000000064 -1910.29413928400 -0.000000000047 -1910.29413928 18 1.904697764785e+03 -8.705561907793e+03 2.786650385508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.97830322e-02 -8.03733880e-01 -1.41282541e-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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001086212 -0.039475223 0.012831866 -0.034137878 0.017978618 -0.014480498 0.018384396 0.022461767 0.003534777 0.004224195 -0.036546731 -0.003938675 -0.039608408 0.019837294 0.003509502 -0.000901256 0.034917849 0.005085886 -0.006908352 -0.007452499 0.000184323 -0.017310003 -0.008470206 -0.000548655 0.005520780 0.000219019 0.000433397 -0.000221500 0.002486161 0.005463597 0.028653845 0.018171666 -0.002976956 0.019723038 0.018888862 0.005263743 0.012839375 -0.007049833 -0.004845017 0.001920663 -0.029899086 -0.004912245 -0.003506106 0.000551469 -0.001133563 0.003251507 -0.002179481 -0.000680494 -0.000938305 0.005705160 0.001791074 -0.001002433 -0.002291197 -0.004474313 -0.002311960 0.018399126 -0.010879302 0.013085208 -0.011056813 0.011687738 0.001680400 0.034750802 -0.011856956 0.030374504 -0.015383611 0.013557162 -0.016941795 -0.010310078 -0.000803238 0.000021690 0.009222792 -0.001085232 -0.000753207 0.008796394 0.003082074 -0.001440682 0.004038909 -0.006335315 -0.002058566 -0.007811521 -0.009796846 -0.000441359 -0.009951051 0.007946233 -0.009528979 -0.009633200 -0.005623968 -0.008425351 -0.011133093 0.004036155 0.006987269 0.000497772 -0.000029133 -0.001198679 -0.005235789 0.005882919 -0.003942514 0.004430519 0.001125971 0.005794295 0.001054339 0.000248742 -0.001099057 -0.004553463 -0.006696528 -0.000743740 -0.005154465 0.005399288 0.001316331 0.004579871 0.001070649 0.004687667 -0.001001150 -0.000844502 -0.003958821 -0.002399900 -0.000193660 0.039608408 0.012380452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1910.32001432390 -1910.32013348223 -0.000119158331 -1910.32013299328 0.000000488952 -1910.32041875418 -0.000285760902 -1910.32041452880 0.000004225378 -1910.32041962948 -0.000005100683 -1910.32041962698 0.000000002504 -1910.32041966399 -0.000000037007 -1910.32041966499 -0.000000001000 -1910.32041966555 -0.000000000565 -1910.32041966567 -0.000000000115 -1910.32041966562 0.000000000045 -1910.32041967 12 1.903158666851e+03 -8.642884448490e+03 2.756358107456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -100.722154 -100.721636 -18.798416 -18.797114 -18.782301 -18.774617 -14.106167 -14.095324 -10.087943 -10.061235 -10.047451 -9.999401 -9.995818 -9.995609 -9.989987 -9.973526 -9.949191 -9.947251 -9.946217 -9.945876 -9.905594 -9.887385 -9.874955 -9.201122 -9.200598 -7.027107 -7.026595 -7.013067 -7.012644 -7.012543 -7.012107 -1.037577 -1.007137 -0.998003 -0.948996 -0.941608 -0.893410 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2.879404 2.892511 2.388535 3.199848 2.818872 2.629537 2.615967 2.616581 2.666751 2.631549 2.650257 2.519299 2.841758 2.806430 2.837773 2.815627 2.952439 2.790138 2.844687 2.774579 2.852754 2.754574 2.928098 2.810174 3.049957 3.076912 2.925409 2.889711 3.083342 2.811467 2.767641 3.127984 2.991492 2.688392 2.845868 2.710256 2.616792 3.399176 2.670729 2.722815 3.566514 2.820373 3.054958 2.876324 2.754209 2.698059 2.931528 2.871820 2.821885 3.003535 2.966128 3.806708 3.257896 3.925106 5.095786 5.123733 5.199620 5.230057 16.518415 16.516921 16.537222 16.565530 16.560492 16.524204 34.837916 34.896245 57.406052 57.397679 57.408857 57.405847 57.404429 57.408029 57.406370 57.389190 57.386779 57.397697 57.396127 57.396675 57.399497 57.375307 57.384444 80.072406 80.074555 105.846477 105.844149 105.844342 105.844421 561.882151 561.990938 1.903158666851D+03 PT2938.100S 2017-09-15T16:54:43.000+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 Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.017608 0.019616 -0.230557 -0.185913 -0.160686 -0.172923 -0.223678 -0.316015 -0.495465 -0.083760 0.261891 0.140590 -0.266147 0.174710 -0.317620 0.573272 -0.703687 -0.707066 -0.324869 -0.329340 -0.145210 -0.147571 -0.214501 0.297349 0.299161 0.222493 0.192559 0.180122 0.233059 0.225812 0.209797 0.195231 0.258293 0.224876 0.213048 0.207433 0.301851 0.296275 0.279959 0.00000 -18.77462 -14.10617 -14.09532 -10.08794 -10.06124 -10.04745 -9.99940 -9.99582 -9.99561 -9.98999 -9.97353 -9.94919 -9.94725 -9.94622 -9.94588 -9.90559 -9.88738 -9.87496 -9.20112 -9.20060 -7.02711 -7.02660 -7.01307 -7.01264 -7.01254 -7.01211 -1.03758 -1.00714 -0.99800 -0.94900 -0.94161 -0.89341 -0.84392 -0.80893 -0.77676 -0.74100 -0.72900 -0.71180 -0.69651 -0.68334 -0.65204 -0.62100 -0.61229 -0.59824 -0.57867 -0.56249 -0.52552 -0.51008 -0.50822 -0.49986 -0.48557 -0.46861 -0.46591 -0.44966 -0.44667 -0.44319 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74384 1.22401 0.97477 1.01008 1.09107 0.92962 1.80348 1.78356 1.80033 0.22711 0.22880 0.22786 0.93412 0.67916 0.88861 0.96581 0.59484 0.92988 0.74384 1.22401 0.97478 1.01007 1.09124 0.92971 1.78825 1.79963 1.79948 0.22838 0.22745 0.22792 0.73944 0.88472 0.87786 0.67939 0.89496 0.91342 1.13239 0.85934 0.94470 0.92520 0.95915 1.09307 1.35958 0.19311 0.32495 0.46719 1.13252 0.85914 0.97635 0.85936 1.29168 1.04271 1.04691 0.40029 0.22600 0.37815 1.13255 0.85912 0.98032 0.85607 1.16342 1.19738 1.01021 0.28691 0.33593 0.35444 1.13256 0.85911 0.98079 0.86260 1.26398 1.11095 0.99132 0.38215 0.25091 0.35581 1.15922 0.83097 0.82550 0.71305 0.97426 0.95632 1.15572 0.11666 0.07237 0.42805 1.15921 0.83096 0.82273 0.75834 0.96516 0.98278 1.13553 0.15257 0.10291 0.45114 1.17424 0.81419 0.73528 0.67089 0.84462 0.84019 0.98773 0.06930 0.07490 0.25783 1.17434 0.81417 0.72681 0.54308 0.84018 0.87855 0.89369 0.03506 0.06655 0.10638 1.17447 0.81434 0.79522 0.11235 0.83911 0.87217 0.78694 0.14163 0.03376 0.15095 1.17454 0.81407 0.79325 0.24411 0.91684 0.82851 0.73607 0.06032 0.10976 0.14722 1.17446 0.81411 0.74667 0.61220 0.87043 0.75357 0.94701 0.05647 0.07884 0.20106 1.17460 0.81402 0.79653 0.26409 0.82035 0.91598 0.72574 0.07508 0.04501 0.15723 1.17432 0.81413 0.74182 0.64229 0.74883 0.90429 0.96926 0.00971 0.11212 0.19260 1.17436 0.81413 0.76434 0.29527 0.83116 0.89947 0.84787 -0.11063 -0.15564 0.11701 1.17426 0.81435 0.72530 0.69009 0.91715 0.91975 0.86720 0.22123 0.21857 0.14550 1.17426 0.81434 0.72437 0.69530 0.90665 0.87963 0.91519 0.21647 0.15778 0.21579 1.17432 0.81402 0.75049 0.54750 0.88180 0.95202 0.80278 0.00335 0.18856 0.20660 1.17431 0.81403 0.75066 0.54808 0.93724 0.89279 0.80692 0.09811 0.08044 0.21643 1.17449 0.81395 0.74878 0.66063 0.94496 0.76833 0.82474 -0.03806 -0.02606 0.20154 1.17449 0.81395 0.74846 0.66359 0.81649 0.90453 0.81705 -0.03708 -0.02477 0.19962 1.17435 0.81405 0.75183 0.53696 0.93001 0.89390 0.80350 0.12956 0.04626 0.17043 0.50161 0.20195 0.50162 0.20081 0.51421 0.26650 0.51543 0.29004 0.51357 0.30335 0.50439 0.25630 0.50447 0.26185 0.51135 0.27915 0.51005 0.29794 0.50812 0.23436 0.51052 0.26554 0.51111 0.27755 0.50979 0.28518 0.50491 0.18828 0.50502 0.19154 0.50609 0.20632 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 Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.036936 -0.034539 -0.258680 -0.213126 -0.176336 -0.190172 -0.232113 -0.361327 -0.469171 -0.078803 0.279054 0.175304 -0.254818 0.211378 -0.309389 0.522665 -0.693394 -0.699782 -0.321440 -0.319013 -0.073292 -0.076312 -0.250846 0.296440 0.297569 0.219292 0.194529 0.183075 0.239307 0.233687 0.209506 0.192007 0.257527 0.223948 0.211336 0.205022 0.306805 0.303444 0.287592 0.00000 4.47753084e-01 -6.49467905e-01 -1.16450237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1381 -1.6508 -0.2960 2.0268 -159.4134 -158.2548 -146.9649 -7.3347 -0.8148 -1.7189 -4.5357 -3.3771 7.9128 -7.3347 -0.8148 -1.7189 195.7202 74.9436 5.3532 60.6213 -71.1804 -15.4244 59.8639 32.8164 -6.4941 2.6584 -16131.0319 -3077.1483 -519.0412 -122.6620 -209.3396 -93.7802 56.2573 -117.0670 89.4865 -3357.6593 -2865.6188 -565.5007 26.1903 5.3412 -53.6589 0 -1910.3204197 4.362E-9 7.003E-5 -3.3721956,-2.5107736,5.8829692,-5.4531392,-0.6058079,-1.2779491 C01 [X(C15H16Cl2N2O4)] 0.4477531 -0.6494679 -0.1164502 @ 0.000009913 0.000099436 -0.000047009 0.000098072 -0.000039006 0.000045527 -0.000028731 0.000003179 -0.000085562 -0.000009243 -0.000030345 0.000125056 -0.000170623 0.000106733 -0.000102685 -0.000080364 0.000121147 -0.000093934 -0.000028826 0.000031425 0.000038738 -0.000023856 0.000064088 0.000008263 0.000073190 0.000045523 -0.000134440 0.000050900 -0.000020991 0.000035490 0.000045665 -0.000061407 -0.000321812 0.000010395 -0.000086954 0.000264841 0.000079337 0.000038230 0.000045768 -0.000010049 0.000009814 0.000298184 0.000022317 -0.000064459 -0.000102673 -0.000020142 -0.000014189 0.000007698 -0.000009304 -0.000007832 -0.000011922 0.000041738 0.000009873 -0.000013876 0.000081561 0.000010803 0.000028103 0.000023733 0.000048282 -0.000015187 0.000004339 -0.000158030 0.000063426 -0.000144409 0.000044081 -0.000080288 0.000029612 0.000032094 0.000002336 0.000032117 0.000016051 0.000014994 -0.000069700 0.000008761 0.000041143 -0.000009822 0.000021974 -0.000019787 -0.000005914 -0.000022691 -0.000010136 -0.000020486 -0.000058350 0.000023526 0.000013788 -0.000045467 0.000007775 -0.000006664 -0.000045828 -0.000010085 0.000033255 -0.000001355 -0.000013459 -0.000007659 -0.000027438 0.000021526 -0.000027257 0.000016770 -0.000009741 0.000044385 -0.000005164 0.000011469 -0.000004572 -0.000005415 -0.000019208 -0.000012746 -0.000026337 0.000021135 -0.000007384 0.000033178 -0.000010382 0.000024715 -0.000027423 0.000004867 -0.000021279 -0.000012761 -0.000007680 343.07749999999976 AuxInfo=1/0/N:17,18,23,19,20,9,13,15,10,22,21,16,12,14,11,2,1,7,8,5,6,4,3/E:(1,2)(4,5)(10,11)(16,17)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:39ClClOO1O1O1NNCCC3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s4s7s8;s5s8s9;s3s10;s6s7;s3s14;s8;s10;s10;s16;s16;s1s20;s2s19;s21s22;s9;s9;s10;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000176531 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.07749999999976 0 1 AuxInfo=1/0/N:17,18,23,19,20,9,13,15,10,22,21,16,12,14,11,2,1,7,8,5,6,4,3/E:(1,2)(4,5)(10,11)(16,17)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:39ClClOO1O1O1NNCCC3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s4s7s8;s5s8s9;s3s10;s6s7;s3s14;s8;s10;s10;s16;s16;s1s20;s2s19;s21s22;s9;s9;s10;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24779.inp" -scrdir="/scratch/" chk=000176531-Freq.chk nprocshared=4 mem=7GB #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 000176531 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000282 0.000074 0.099089 0.027310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.198046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.0472902995 278 640 278 93 93 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 39 39 39 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 0 343.07749999999976 AuxInfo=1/0/N:17,18,23,19,20,9,13,15,10,22,21,16,12,14,11,2,1,7,8,5,6,4,3/E:(1,2)(4,5)(10,11)(16,17)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:39ClClOO1O1O1NNCCC3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s4s7s8;s5s8s9;s3s10;s6s7;s3s14;s8;s10;s10;s16;s16;s1s20;s2s19;s21s22;s9;s9;s10;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549801 0.000000 9.136107 10.848540 0.000000 5.059933 6.912448 4.276860 0.000000 6.936229 5.077512 7.274643 4.729372 0.000000 9.127612 9.605324 2.719130 4.294098 5.230150 0.000000 6.950883 7.443538 3.723846 2.386127 3.574225 2.304382 0.000000 5.250118 5.239155 5.785392 2.402964 2.393646 4.551565 2.283574 0.000000 7.525559 7.064771 4.912478 3.603371 2.480283 2.753548 1.474625 2.370006 0.000000 10.901647 13.119208 2.434086 6.367663 9.708673 4.934699 6.153144 8.147175 7.333573 0.000000 5.584942 6.504860 4.420954 1.251019 3.572869 3.645910 1.410596 1.440829 2.392047 6.740660 0.000000 6.509288 5.584638 6.078603 3.571331 1.248366 4.221780 2.357840 1.427343 1.525571 8.510015 2.367812 0.000000 9.380262 11.672559 1.474219 4.865273 8.498412 4.190869 4.925936 6.765042 6.235060 1.536756 5.334884 7.268778 0.000000 7.975145 8.837076 2.402740 3.064701 4.892939 1.251443 1.432730 3.689353 2.510684 4.829664 2.561846 3.727392 3.745106 0.000000 7.780219 9.444382 1.444286 2.850084 6.083103 2.471894 2.516447 4.401611 3.883258 3.745658 3.004194 4.850542 2.418855 1.526665 0.000000 4.094815 4.094589 6.948276 2.983838 3.007895 5.963692 3.669029 1.439399 3.770848 9.220843 2.538414 2.544080 7.765347 5.026749 5.516915 0.000000 11.439233 13.669116 2.926330 6.954587 9.875178 4.927210 6.424489 8.517485 7.456530 1.545263 7.171887 8.727037 2.541864 5.060273 4.254792 9.671580 0.000000 11.448826 14.082477 3.802769 7.269419 11.007078 6.425605 7.433515 9.271701 8.702047 1.546719 7.836135 9.782500 2.520922 6.193205 4.936420 10.220618 2.558936 0.000000 4.626528 2.778135 8.133188 4.289625 2.947566 6.914201 4.698524 2.464158 4.463024 10.441201 3.751252 3.024577 9.009734 6.098775 6.726231 1.417795 10.921103 11.467629 0.000000 2.778718 4.626532 7.138545 2.925333 4.311841 6.620307 4.350255 2.473901 4.784979 9.240001 3.022226 3.755756 7.730286 5.546144 5.702535 1.417591 9.716204 10.083031 2.465884 0.000000 1.818309 4.076034 8.460236 4.204227 5.245816 8.016948 5.736689 3.744104 6.091880 10.483417 4.400795 4.921027 8.956887 6.937913 7.030878 2.421788 11.010255 11.232261 2.808221 1.404971 0.000000 4.076417 1.817570 9.294547 5.222487 4.226810 8.255456 5.998715 3.738164 5.849007 11.530580 4.917685 4.402942 10.055342 7.376421 7.863878 2.422380 12.060112 12.460348 1.405025 2.808964 2.398414 0.000000 2.780063 2.780011 9.481331 5.232990 5.256810 8.781203 6.477488 4.281497 6.582844 11.590398 5.225261 5.227971 10.072804 7.780907 8.038786 2.842148 12.142357 12.392136 2.471649 2.471974 1.407929 1.408031 0.000000 8.368777 7.391191 5.106341 4.300726 2.854804 2.761157 2.142409 3.132154 1.103605 7.466002 3.149151 2.183477 6.484533 2.824981 4.249770 4.470937 7.648432 8.871281 4.952081 5.600424 6.859666 6.356602 7.225596 0.000000 8.038440 7.726462 5.135344 4.298369 2.853469 2.781865 2.144281 3.125899 1.103513 7.488168 3.144969 2.181617 6.498230 2.840916 4.264881 4.462685 7.381408 8.908447 5.172944 5.378040 6.681912 6.520901 7.213926 1.780389 0.000000 11.404841 13.197608 2.613262 6.664610 9.711059 4.814278 6.225286 8.289851 7.307119 1.108459 6.925734 8.546236 2.141385 4.866666 3.970803 9.421374 2.167159 2.174151 10.554427 9.582870 10.846589 11.693836 11.866661 7.274149 7.517561 0.000000 9.145369 11.407843 2.125325 4.726631 8.622297 4.685784 5.114730 6.760781 6.478558 2.193228 5.336881 7.386966 1.113189 4.087225 2.680734 7.652328 3.514193 2.734368 8.844719 7.589712 8.742042 9.826139 9.819649 6.670134 6.912083 2.505969 0.000000 8.890465 11.655414 2.127448 4.745803 8.614182 4.646718 5.099421 6.764664 6.456640 2.191109 5.339926 7.379174 1.114487 4.064031 2.677683 7.667069 2.789996 2.813361 8.990283 7.456686 8.640437 9.961486 9.847065 6.878773 6.646556 3.080305 1.806723 0.000000 7.435852 9.027294 2.131557 2.518628 6.160635 3.193730 2.772921 4.297586 4.173849 4.125843 2.907519 4.929982 2.724307 2.167726 1.113102 5.265035 4.952624 5.125165 6.411202 5.430122 6.680025 7.481321 7.639362 4.443417 4.792837 4.241618 2.507386 3.085970 0.000000 7.117186 9.352277 2.131416 2.556409 6.189471 3.179235 2.785621 4.331751 4.185548 4.103104 2.937656 4.957428 2.695124 2.165474 1.113616 5.305211 4.464598 5.134446 6.629139 5.253220 6.552003 7.671503 7.682148 4.790810 4.456477 4.584916 3.046729 2.470933 1.775611 0.000000 12.542024 14.704183 3.903854 8.030593 10.811674 5.733880 7.404463 9.546697 8.363419 2.195735 8.216054 9.688896 3.505219 6.008833 5.286745 10.730189 1.105481 2.823928 11.957573 10.808380 12.107871 13.118179 13.228376 8.476585 8.251327 2.508104 4.362663 3.819618 5.948064 5.558494 0.000000 11.142115 13.762695 3.382430 6.974208 10.079470 5.405668 6.660164 8.623894 7.742612 2.196837 7.280592 8.923821 2.833825 5.396288 4.501355 9.700564 1.107898 2.809656 11.012818 9.606681 10.860247 12.090085 12.062917 8.079393 7.610183 3.096511 3.842809 2.626188 5.249141 4.433525 1.788301 0.000000 11.211851 13.102944 2.553967 6.589177 9.063816 4.030134 5.725761 7.897752 6.623485 2.192330 6.624989 7.962442 2.767320 4.344040 3.834686 9.132052 1.103039 3.518193 10.339323 9.299179 10.641334 11.538185 11.716821 6.787110 6.468203 2.518190 3.801377 3.096940 4.676005 4.134237 1.792929 1.791909 0.000000 12.546694 15.106251 4.615201 8.313045 11.884285 7.097602 8.319787 10.245092 9.521752 2.192083 8.818781 10.676785 3.487392 7.015912 5.864460 11.242707 2.796732 1.104719 12.476592 11.147017 12.314688 13.501122 13.465944 9.629586 9.674865 2.527083 3.753317 3.823975 6.103170 6.117670 2.609563 3.135657 3.815533 0.000000 11.286485 13.877157 4.106742 7.197035 11.107770 6.756044 7.567016 9.280483 8.880691 2.210737 7.850978 9.876885 2.777781 6.410350 5.082253 10.150593 3.529972 1.106412 11.351551 9.997048 11.085085 12.292087 12.207903 9.005640 9.216425 2.526781 2.525129 3.184747 5.027434 5.347190 3.832267 3.838714 4.376729 1.787100 0.000000 11.121023 14.152467 4.167307 7.267360 11.193965 6.817520 7.639113 9.361124 8.956416 2.201170 7.925391 9.959581 2.798301 6.476839 5.144476 10.232681 2.833604 1.107199 11.539042 9.956888 11.059815 12.468500 12.289034 9.253495 9.116098 3.103588 3.102802 2.633878 5.390665 5.101085 3.206935 2.632231 3.836429 1.784596 1.791446 0.000000 5.716607 2.904555 8.280939 4.803866 2.375248 6.772694 4.718424 2.703043 4.195134 10.644110 4.048254 2.757673 9.279772 6.114967 6.935227 2.190420 11.095804 11.757791 1.090235 3.458163 3.898315 2.173311 3.453353 4.488892 4.914883 10.658673 9.138502 9.368525 6.650425 6.985706 12.092199 11.276807 10.441046 12.725013 11.655737 11.916488 0.000000 2.904815 5.716553 6.445698 2.358755 4.823967 6.228954 4.081930 2.719498 4.785939 8.439923 2.757801 4.053648 6.928638 5.093911 5.045900 2.190512 8.886340 9.227336 3.458370 1.090163 2.173148 3.898993 3.453435 5.680340 5.299377 8.872890 6.837176 6.554356 4.846908 4.447345 9.988035 8.702939 8.530530 10.296936 9.182939 9.030249 4.368157 0.000000 2.924063 2.924808 10.496635 6.227305 6.251012 9.867533 7.563276 5.373585 7.669317 12.552930 6.293960 6.296408 11.025792 8.853893 9.058200 3.934240 13.131565 13.293665 3.461430 3.461524 2.187689 2.187928 1.092092 8.299827 8.287518 12.849514 10.736199 10.766910 8.627012 8.670083 14.222486 13.021539 12.739046 14.378021 13.076515 13.156904 4.354608 4.354312 0.000000 C15H16Cl2N2O4 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 0 343.07749999999976 AuxInfo=1/0/N:17,18,23,19,20,9,13,15,10,22,21,16,12,14,11,2,1,7,8,5,6,4,3/E:(1,2)(4,5)(10,11)(16,17)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:39ClClOO1O1O1NNCCC3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s4s7s8;s5s8s9;s3s10;s6s7;s3s14;s8;s10;s10;s16;s16;s1s20;s2s19;s21s22;s9;s9;s10;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3817491 0.0782825 0.0673764 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= 15931 NPrTT= 79930 LenC2= 12066 LenP2D= 36853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.55D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1909.73181223885 -1909.02038682181 0.711425417045 -1909.87433580254 -0.853948980732 -1910.29662289351 -0.422287090967 -1910.31266953285 -0.016046639346 -1910.31941356684 -0.006744033989 -1910.32000409404 -0.000590527198 -1910.32020179269 -0.000197698649 -1910.32021540852 -0.000013615834 -1910.32021910722 -0.000003698693 -1910.32040428076 -0.000185173544 -1910.32040442269 -0.000000141931 -1910.32040442039 0.000000002303 -1910.32040468362 -0.000000263227 -1910.32040472613 -0.000000042518 -1910.32040472703 -0.000000000900 -1910.32040472729 -0.000000000255 -1910.32040472722 0.000000000065 -1910.32040472726 -0.000000000034 -1910.32040473 19 1.903158796941e+03 -8.642884956627e+03 2.756358464658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872874. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.56D+02 7.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.41D+02 3.20D+00. 117 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.06D+00 1.22D-01. 117 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.52D-03 3.66D-03. 87 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.43D-07 4.05D-05. 18 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 5.02D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.24D-14 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.351 -3.609 231.861 -14.685 -4.601 120.955 446.734 -5.539 476.331 -34.645 -10.971 199.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3536.800S 2017-09-15T17:09:35.000+02:00 -100.72215 -100.72163 -18.79842 -18.79711 -18.78229 -18.77461 -14.10616 -14.09532 -10.08794 -10.06123 -10.04745 -9.99940 -9.99582 -9.99561 -9.98999 -9.97353 -9.94919 -9.94725 -9.94622 -9.94587 -9.90559 -9.88739 -9.87494 -9.20112 -9.20059 -7.02711 -7.02659 -7.01307 -7.01264 -7.01254 -7.01210 -1.03758 -1.00714 -0.99800 -0.94899 -0.94161 -0.89341 -0.84392 -0.80893 -0.77676 -0.74099 -0.72900 -0.71180 -0.69651 -0.68334 -0.65204 -0.62100 -0.61229 -0.59823 -0.57867 -0.56249 -0.52552 -0.51008 -0.50821 -0.49985 -0.48557 -0.46861 -0.46591 -0.44966 -0.44667 -0.44319 -0.42274 -0.41911 -0.41796 -0.41613 -0.41217 -0.40376 -0.39727 -0.39235 -0.38315 -0.38082 -0.37540 -0.36714 -0.36081 -0.34897 -0.34047 -0.33074 -0.33070 -0.32127 -0.30588 -0.29286 -0.29069 -0.28691 -0.28432 -0.28324 -0.28075 -0.27322 -0.27107 -0.25786 -0.24525 -0.24448 -0.24122 -0.21764 -0.10574 -0.09477 -0.07183 -0.06185 -0.05266 -0.02160 -0.00786 0.03327 0.04523 0.05745 0.06409 0.07869 0.08474 0.09584 0.09714 0.10990 0.11908 0.12002 0.12170 0.12743 0.12925 0.13285 0.14085 0.14337 0.15021 0.15565 0.15728 0.16143 0.16828 0.17357 0.17949 0.18295 0.18929 0.19485 0.19930 0.20553 0.20728 0.21558 0.22988 0.23311 0.23718 0.24100 0.25756 0.25959 0.26402 0.26674 0.27434 0.27587 0.28208 0.28490 0.29038 0.29414 0.29712 0.30745 0.31252 0.31909 0.32543 0.33130 0.33656 0.34338 0.34369 0.34904 0.35647 0.36483 0.36891 0.37347 0.38026 0.38076 0.38797 0.39437 0.40092 0.41134 0.41817 0.42883 0.43237 0.44962 0.45616 0.45964 0.47514 0.48247 0.48669 0.49439 0.50251 0.51433 0.51565 0.53131 0.54669 0.56210 0.58104 0.58630 0.60325 0.61040 0.62268 0.62768 0.63190 0.65096 0.66398 0.67476 0.67648 0.68636 0.71236 0.72992 0.74024 0.75137 0.75422 0.77546 0.77754 0.79124 0.80384 0.81871 0.83565 0.85998 0.86516 0.87636 0.87727 0.88813 0.90097 0.91471 0.92555 0.93677 0.94701 0.95172 0.95741 0.98098 0.99822 1.00846 1.01849 1.03593 1.04277 1.04949 1.05927 1.06323 1.08306 1.08363 1.12377 1.13073 1.14032 1.16191 1.17212 1.21794 1.23413 1.23641 1.25092 1.28061 1.28872 1.33244 1.34686 1.36464 1.40008 1.48816 1.62080 1.64729 1.65953 1.77668 5.85264 5.86285 5.88171 5.88994 5.89518 5.90112 8.76041 8.84317 22.23676 22.33639 22.38081 22.39777 22.48771 22.49335 22.51529 22.55209 22.55930 22.60710 22.62255 22.63176 22.65665 22.66613 22.74303 31.43369 31.48297 41.49549 41.50093 41.51422 41.54617 217.65575 217.75482 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 Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.036927 -0.034540 -0.258704 -0.213108 -0.176334 -0.190211 -0.232189 -0.361292 -0.469158 -0.078798 0.279069 0.175279 -0.254776 0.211483 -0.309453 0.522575 -0.693188 -0.699895 -0.321369 -0.318949 -0.073295 -0.076346 -0.250797 0.296435 0.297592 0.219290 0.194522 0.183060 0.239323 0.233698 0.209448 0.191941 0.257485 0.223969 0.211364 0.205036 0.306757 0.303427 0.287578 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 O O O O N N C C C C C C C C C C C C C C C -0.036927 -0.034540 -0.258704 -0.213108 -0.176334 -0.190211 -0.232189 -0.361292 0.124869 0.140493 0.279069 0.175279 0.122805 0.211483 0.163568 0.522575 -0.034314 -0.059527 -0.014611 -0.015521 -0.073295 -0.076346 0.036781 0.00000 4.37265903e-01 6.45012911e-01 1.69547765e-01 2.96350906e+02 -3.60904144e+00 2.31861285e+02 -1.46854691e+01 -4.60102175e+00 1.20954654e+02 -8.4210 -0.0012 0.0009 0.0014 1.1865 3.0068 11.1141 14.5443 29.2509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0824 13.9081 29.2151 34.8435 46.5358 60.2533 78.9469 112.6615 122.7555 125.1583 131.3427 149.8741 160.2319 167.9410 194.6246 197.7836 210.2511 229.2251 242.0132 251.0505 261.0309 271.6106 303.5023 337.7907 372.0915 375.3894 383.9262 412.3614 429.5959 446.6072 483.3620 493.9326 510.9184 539.3838 556.8008 588.0178 602.2076 660.6903 678.4328 700.6772 715.6526 753.3670 759.5094 825.1673 860.6432 867.1141 872.2118 878.3857 907.8403 922.0893 935.8121 959.0095 970.7666 977.4960 982.6562 990.0725 992.7520 1017.3237 1086.2263 1096.1749 1112.8082 1115.8413 1138.0426 1150.2288 1166.0030 1168.1739 1191.3496 1207.2355 1208.4730 1229.2873 1233.9830 1268.1160 1294.8147 1320.9114 1341.5976 1343.8520 1352.7187 1375.7909 1378.8558 1391.3313 1405.9547 1421.8510 1427.6107 1445.5510 1454.2705 1464.6823 1469.4288 1477.6115 1481.9606 1491.2204 1568.0138 1599.0571 1637.7581 1653.9707 1703.7586 2910.2154 2924.3873 2960.7326 2965.7040 2971.0025 2974.3967 2999.4170 3030.4677 3061.0644 3068.2324 3078.1833 3085.9653 3097.3380 3190.2018 3207.5191 3209.1285 4.3028 3.7927 6.1646 5.3480 10.3138 6.0985 6.5762 5.7701 4.7836 3.8563 4.8230 2.9632 12.0571 5.4310 1.1085 4.6086 3.4711 1.8283 2.1478 3.0484 6.8325 10.2673 6.7451 4.0818 2.8534 6.6446 11.5847 8.5078 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