Gaussian 09 GINC-KIMIK2069 CBGUSER 000033796 EM64L-G09RevD.01 2-May-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 327.07479999999975 0 1 AuxInfo=1/0/N:11,12,9,10,13,17,21,7,15,8,19,22,16,20,18,14,2,1,5,6,3,4/E:(1,2)(3,4)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:38ClClO1OOO1CCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s10s11;s8;s3s8;s13;s14s15;s15;s1s16;s4s17;s2s18s19;s4;s5s6s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25825.inp" -scrdir="/scratch/" chk=000033796.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 000033796 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 19 21 21 21 18 20 14 19 21 22 38 22 8 9 10 23 13 14 24 11 25 26 12 27 28 12 29 30 31 32 15 33 34 16 16 17 18 19 35 20 20 22 36 37 1.728 1.7367 1.2181 1.3652 1.4249 1.3568 0.981 1.2219 1.5188 1.5255 1.5254 1.0995 1.5462 1.5183 1.098 1.5257 1.0971 1.0942 1.5251 1.0934 1.0968 1.5297 1.0946 1.096 1.0963 1.0946 1.4958 1.095 1.0952 1.4544 1.389 1.3856 1.3826 1.399 1.0855 1.3948 1.4051 1.5035 1.0949 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 22 8 8 8 9 9 10 7 7 7 13 13 14 7 7 7 11 11 25 7 7 7 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 8 8 8 15 15 33 3 3 8 13 13 16 14 14 15 15 15 19 1 1 16 4 4 17 2 2 18 4 4 4 22 22 36 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 21 38 9 10 23 10 23 23 13 14 24 14 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 8 16 16 16 17 17 15 18 18 19 35 35 16 20 20 17 20 20 18 19 19 22 36 37 36 37 37 6 21 21 116.9253 111.9056 113.2196 113.2202 110.0118 102.3109 109.3009 108.4383 112.5804 111.2662 111.1669 104.8912 109.1879 107.4418 104.0823 110.8764 112.885 109.6316 111.5179 107.8308 103.9498 113.4153 111.1593 110.1725 109.7914 108.2864 106.1369 111.2807 110.4243 111.826 109.77 107.4296 106.0769 110.4084 111.3739 109.709 111.8669 107.4302 104.1386 112.6109 110.5166 109.7308 110.7877 108.9974 125.0166 125.5473 109.4348 112.9556 127.3307 119.7081 108.3179 128.6458 123.0363 118.6109 120.1076 121.28 121.3833 121.2895 117.3268 118.0539 121.1883 120.7578 121.2179 118.2222 120.5599 109.7893 108.8237 110.8755 108.6548 108.0037 110.6614 123.9842 110.2 125.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 21 21 19 19 19 38 38 9 9 9 10 10 10 23 23 23 8 8 8 10 10 10 23 23 23 8 8 8 9 9 9 23 23 23 7 7 7 14 14 14 24 24 24 7 7 13 13 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 8 8 33 33 34 34 3 3 8 8 13 13 17 17 13 13 16 16 14 14 15 15 15 15 35 35 1 1 16 16 4 4 17 17 4 4 36 36 37 37 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 19 19 21 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 17 20 22 36 37 6 21 13 14 24 13 14 24 13 14 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 15 33 34 15 33 34 15 33 34 3 16 3 16 3 16 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 17 16 17 16 17 15 18 15 18 14 18 14 18 19 35 19 35 1 20 1 20 4 20 4 20 2 19 2 19 2 18 2 18 5 6 5 6 5 6 60.004 -119.8941 150.6695 -90.5271 31.4093 -0.0291 -179.9751 64.6305 -177.9495 -58.2393 -179.4881 -62.0681 57.6421 -57.9863 59.4338 179.1439 161.9718 44.1715 -76.9402 39.7812 -78.0191 160.8692 -75.0176 167.1821 46.0704 -162.426 77.9185 -44.3753 -40.2359 -159.8914 77.8148 75.192 -44.4635 -166.7574 126.071 7.2518 -114.9136 4.9366 -113.8826 123.952 -109.9571 131.2238 9.0583 53.6225 -126.7809 175.6179 -4.7855 -68.2766 111.32 -24.2209 -146.095 94.6921 94.4351 -27.439 -146.652 -146.2178 91.9081 -27.3049 25.4118 -93.3848 147.3518 147.2475 28.4508 -90.8126 -93.5788 147.6246 28.3612 -0.738 118.5188 -122.3626 120.7874 -119.9558 -0.8373 -120.0806 -0.8238 118.2948 -3.7091 177.1629 117.0585 -62.0695 -122.5396 58.3324 -177.7667 2.1537 2.6393 -177.4402 0.7708 -179.1551 179.9725 0.0466 179.1711 -1.2619 0.0956 179.6626 0.1537 179.9484 -179.9364 -0.1417 179.9624 -0.1391 0.4007 -179.7008 -0.1379 179.8901 -179.9328 0.0952 -0.0348 179.9381 -179.9301 0.0427 178.604 -1.3408 59.6965 -120.2482 -60.3895 119.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 12057 LenP2D= 37365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00308 0.00456 0.00588 0.00590 0.00640 0.01206 0.01555 0.01636 0.01926 0.02069 0.02101 0.02105 0.02192 0.02197 0.02207 0.02240 0.02245 0.02350 0.02786 0.03755 0.03846 0.03957 0.04118 0.04180 0.04217 0.04357 0.04665 0.04985 0.05272 0.05598 0.05685 0.05740 0.05855 0.06280 0.06358 0.06834 0.07092 0.07119 0.07273 0.07311 0.07690 0.08334 0.08889 0.09094 0.09555 0.11088 0.11346 0.13608 0.14316 0.15397 0.15818 0.15964 0.19493 0.20443 0.21098 0.22231 0.22527 0.23623 0.24321 0.24640 0.24925 0.25008 0.25118 0.25161 0.25355 0.25612 0.26766 0.27479 0.27795 0.28778 0.29009 0.29809 0.30356 0.30391 0.31370 0.31503 0.32124 0.32423 0.33604 0.33749 0.33948 0.33967 0.34075 0.34085 0.34119 0.34142 0.34195 0.34239 0.34255 0.34282 0.34329 0.34512 0.34626 0.35913 0.37416 0.40729 0.42270 0.43105 0.45923 0.47068 0.47762 0.49341 0.50230 0.51225 0.52935 0.93207 0.95175 RFO step: Lambda=-2.80460624D-08. 1 2 0.00056726 0.00000029 0.00000224 0.00000222 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 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.40492 3.40106 2.37599 2.63338 2.75142 2.65406 1.88033 2.34179 2.92047 2.93828 2.93346 2.10112 2.94208 2.93882 2.10277 2.94166 2.09680 2.08936 2.93884 2.08058 2.09596 2.96579 2.08768 2.08939 2.08938 2.08730 2.87255 2.09402 2.08739 2.82482 2.67784 2.65416 2.67706 2.67820 2.06664 2.66088 2.70250 2.87948 2.09420 2.09448 2.04753 1.91591 1.97861 2.00999 1.89524 1.78223 1.89643 1.89604 2.00643 2.00282 1.87575 1.82849 1.89965 1.84244 1.82579 1.89860 1.97791 1.92400 1.96395 1.87317 1.82173 1.96633 1.89858 1.98290 1.92733 1.86649 1.84464 1.94481 1.92626 1.95709 1.92783 1.86440 1.84839 1.92402 1.94693 1.92468 1.95617 1.86467 1.83539 1.92172 1.96885 1.91550 1.95941 1.86354 2.18918 2.21988 1.87403 1.93873 2.22437 2.11968 1.91213 2.28248 2.08856 2.07333 2.09651 2.11334 2.10348 2.09065 2.08902 2.17081 2.01253 2.09984 2.12274 2.06458 2.09585 1.88224 1.94609 1.94624 1.89811 1.89730 1.89280 2.16251 1.87532 2.24536 -0.00871 3.13305 -3.13617 -1.05347 1.06522 -0.00122 3.13948 0.98681 3.10932 -1.13082 3.03059 -1.13008 0.91296 -1.12264 0.99988 3.04293 2.86487 0.80906 -1.27286 0.69185 -1.36395 2.83731 -1.30954 2.91784 0.83591 -2.85233 1.27156 -0.79480 -0.70036 -2.85966 1.35717 1.30132 -0.85798 -2.92434 2.46115 0.39878 -1.68103 0.24650 -1.81588 2.38750 -1.71748 2.50333 0.42352 0.71094 -2.44390 2.92782 -0.22703 -1.35101 1.77734 -0.41971 -2.54987 1.66491 1.61865 -0.51151 -2.57992 -2.57419 1.57884 -0.48956 0.44472 -1.63714 2.57741 2.59328 0.51142 -1.55722 -1.59298 2.60834 0.53970 -0.01506 2.06636 -2.14183 2.10719 -2.09457 -0.01958 -2.09864 -0.01722 2.05777 -0.18814 2.98378 1.87842 -1.23284 -2.33521 0.83671 -3.03641 0.10979 0.11874 -3.01825 0.04508 -3.10053 -3.12474 0.01283 3.10522 -0.03357 -0.00320 3.14119 -0.00932 3.12333 3.13727 -0.01327 3.13593 -0.00584 -0.00849 3.13292 0.00055 3.13711 -3.13217 0.00439 0.00022 -3.13650 -3.14120 0.00526 3.13010 -0.01245 1.01717 -2.12537 -1.04045 2.10020 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00038 0.00037 0.00017 0.00014 0.00019 0.00015 0.00013 0.00018 0.00008 0.00006 0.00011 -0.00027 -0.00034 -0.00032 -0.00037 -0.00043 -0.00041 -0.00031 -0.00038 -0.00036 0.00006 0.00022 0.00008 0.00025 -0.00001 0.00015 -0.00075 -0.00080 -0.00084 -0.00079 -0.00084 -0.00088 -0.00075 -0.00080 -0.00085 -0.00060 -0.00063 -0.00065 -0.00059 -0.00063 -0.00065 -0.00061 -0.00065 -0.00067 0.00082 0.00091 0.00089 0.00090 0.00099 0.00097 0.00092 0.00101 0.00099 0.00038 0.00034 0.00040 0.00036 0.00045 0.00041 0.00015 0.00002 -0.00001 -0.00015 -0.00023 -0.00012 -0.00020 -0.00009 0.00005 0.00009 0.00002 0.00006 0.00025 0.00023 0.00011 0.00009 -0.00002 0.00005 -0.00006 0.00001 -0.00014 -0.00004 -0.00012 -0.00002 0.00011 0.00001 0.00004 -0.00005 0.00129 0.00140 0.00133 0.00143 0.00136 0.00147 -0.00013 -0.00008 0.00000 -0.00017 -0.00009 -0.00001 0.00001 0.00001 -0.00010 -0.00002 0.00009 0.00003 0.00018 0.00015 -0.00001 -0.00005 0.00004 0.00001 0.00013 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00006 -0.00007 0.00002 0.00008 0.00000 0.00002 0.00003 0.00007 0.00004 0.00006 0.00000 0.00014 -0.00001 0.00003 0.00009 -0.00001 -0.00004 -0.00008 0.00001 -0.00006 0.00012 0.00011 -0.00002 -0.00017 0.00001 -0.00006 -0.00006 0.00009 0.00000 0.00006 -0.00002 0.00006 -0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00005 0.00006 -0.00007 0.00007 -0.00004 0.00002 0.00003 0.00003 -0.00008 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00016 0.00016 -0.00007 0.00011 0.00007 -0.00003 -0.00004 0.00006 -0.00002 -0.00004 0.00005 -0.00011 0.00007 0.00004 0.00006 -0.00009 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00004 0.00006 -0.00009 0.00008 -0.00009 0.00004 -0.00005 0.00001 -0.00031 -0.00038 0.00041 0.00033 0.00027 0.00020 0.00041 -0.00017 -0.00016 0.00000 -0.00015 -0.00013 0.00003 -0.00008 -0.00006 0.00010 0.00050 0.00057 0.00059 0.00041 0.00048 0.00049 0.00045 0.00052 0.00053 0.00019 0.00015 0.00017 0.00024 0.00020 0.00022 0.00013 0.00010 0.00012 -0.00011 -0.00028 -0.00029 -0.00020 -0.00037 -0.00038 -0.00014 -0.00030 -0.00032 -0.00017 0.00002 -0.00019 0.00000 -0.00038 -0.00019 -0.00088 -0.00097 -0.00100 -0.00100 -0.00109 -0.00111 -0.00099 -0.00108 -0.00110 -0.00077 -0.00084 -0.00080 -0.00075 -0.00081 -0.00078 -0.00075 -0.00081 -0.00078 0.00100 0.00108 0.00108 0.00109 0.00116 0.00117 0.00113 0.00121 0.00121 0.00036 0.00037 0.00039 0.00039 0.00059 0.00060 0.00043 0.00010 0.00023 -0.00010 -0.00037 -0.00008 -0.00038 -0.00009 0.00003 0.00006 0.00003 0.00007 0.00053 0.00045 0.00017 0.00009 -0.00005 0.00002 -0.00009 -0.00002 -0.00011 -0.00012 -0.00004 -0.00004 0.00005 0.00005 -0.00002 -0.00002 0.00152 0.00173 0.00152 0.00174 0.00164 0.00185 3.40479 3.40098 2.37599 2.63321 2.75133 2.65405 1.88034 2.34181 2.92038 2.93826 2.93355 2.10115 2.94225 2.93897 2.10276 2.94161 2.09685 2.08937 2.93897 2.08056 2.09596 2.96581 2.08768 2.08940 2.08939 2.08731 2.87256 2.09398 2.08740 2.82489 2.67776 2.65419 2.67714 2.67820 2.06666 2.66091 2.70257 2.87952 2.09426 2.09447 2.04766 1.91591 1.97863 2.01008 1.89523 1.78219 1.89635 1.89605 2.00637 2.00293 1.87586 1.82847 1.89949 1.84246 1.82572 1.89853 1.97800 1.92400 1.96401 1.87314 1.82179 1.96631 1.89854 1.98291 1.92730 1.86650 1.84459 1.94487 1.92619 1.95716 1.92779 1.86442 1.84842 1.92405 1.94685 1.92471 1.95617 1.86466 1.83539 1.92168 1.96870 1.91566 1.95935 1.86366 2.18925 2.21986 1.87399 1.93880 2.22435 2.11963 1.91218 2.28236 2.08863 2.07337 2.09657 2.11325 2.10353 2.09065 2.08898 2.17080 2.01255 2.09984 2.12276 2.06458 2.09583 1.88224 1.94613 1.94630 1.89802 1.89738 1.89270 2.16255 1.87527 2.24536 -0.00902 3.13267 -3.13576 -1.05314 1.06549 -0.00102 3.13988 0.98663 3.10916 -1.13082 3.03044 -1.13021 0.91299 -1.12272 0.99982 3.04302 2.86537 0.80964 -1.27228 0.69226 -1.36347 2.83780 -1.30909 2.91836 0.83644 -2.85214 1.27171 -0.79463 -0.70013 -2.85946 1.35739 1.30145 -0.85788 -2.92422 2.46104 0.39850 -1.68132 0.24629 -1.81624 2.38712 -1.71762 2.50303 0.42321 0.71077 -2.44389 2.92763 -0.22703 -1.35138 1.77715 -0.42059 -2.55084 1.66392 1.61765 -0.51260 -2.58102 -2.57518 1.57776 -0.49067 0.44395 -1.63797 2.57661 2.59254 0.51061 -1.55799 -1.59373 2.60752 0.53892 -0.01406 2.06744 -2.14075 2.10828 -2.09340 -0.01841 -2.09751 -0.01601 2.05898 -0.18779 2.98415 1.87881 -1.23245 -2.33462 0.83731 -3.03598 0.10989 0.11897 -3.01835 0.04470 -3.10062 -3.12512 0.01274 3.10524 -0.03351 -0.00317 3.14127 -0.00879 3.12378 3.13744 -0.01317 3.13588 -0.00582 -0.00858 3.13290 0.00044 3.13699 -3.13220 0.00435 0.00027 -3.13645 -3.14123 0.00524 3.13161 -0.01071 1.01869 -2.12363 -1.03881 2.10205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.003295 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124432e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 19 21 21 21 18 20 14 19 21 22 38 22 8 9 10 23 13 14 24 11 25 26 12 27 28 12 29 30 31 32 15 33 34 16 16 17 18 19 35 20 20 22 36 37 1.8018 1.7998 1.2573 1.3935 1.456 1.4045 0.995 1.2392 1.5454 1.5549 1.5523 1.1119 1.5569 1.5552 1.1127 1.5567 1.1096 1.1056 1.5552 1.101 1.1091 1.5694 1.1048 1.1057 1.1057 1.1046 1.5201 1.1081 1.1046 1.4948 1.417 1.4045 1.4166 1.4172 1.0936 1.4081 1.4301 1.5238 1.1082 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 22 8 8 8 9 9 10 7 7 7 13 13 14 7 7 7 11 11 25 7 7 7 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 8 8 8 15 15 33 3 3 8 13 13 16 14 14 15 15 15 19 1 1 16 4 4 17 2 2 18 4 4 4 22 22 36 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 21 38 9 10 23 10 23 23 13 14 24 14 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 8 16 16 16 17 17 15 18 18 19 35 35 16 20 20 17 20 20 18 19 19 22 36 37 36 37 37 6 21 21 117.3146 109.7738 113.3658 115.1637 108.5895 102.1143 108.6573 108.6348 114.9601 114.753 107.4727 104.7646 108.8421 105.5642 104.61 108.7816 113.3257 110.2373 112.5262 107.3245 104.3776 112.6622 108.7806 113.6118 110.4277 106.9422 105.69 111.4292 110.3664 112.1329 110.4567 106.822 105.9051 110.2383 111.5507 110.276 112.0803 106.8377 105.1603 110.1066 112.8071 109.7501 112.2662 106.7732 125.4309 127.19 107.3742 111.0813 127.4473 121.4485 109.5572 130.7763 119.6659 118.7933 120.1212 121.0853 120.5206 119.7856 119.6918 124.3785 115.3097 120.3119 121.624 118.2919 120.0835 107.8445 111.5028 111.5115 108.7535 108.7073 108.4493 123.9025 107.448 128.6496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 21 21 19 19 19 38 38 9 9 9 10 10 10 23 23 23 8 8 8 10 10 10 23 23 23 8 8 8 9 9 9 23 23 23 7 7 7 14 14 14 24 24 24 7 7 13 13 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 8 8 33 33 34 34 3 3 8 8 13 13 17 17 13 13 16 16 14 14 15 15 15 15 35 35 1 1 16 16 4 4 17 17 4 4 36 36 37 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 19 19 21 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 17 20 22 36 37 6 21 13 14 24 13 14 24 13 14 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 15 33 34 15 33 34 15 33 34 3 16 3 16 3 16 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 17 16 17 16 17 15 18 15 18 14 18 14 18 19 35 19 35 1 20 1 20 4 20 4 20 2 19 2 19 2 18 2 18 5 6 5 6 5 -0.4991 179.5107 -179.6892 -60.3593 61.0324 -0.07 179.8788 56.5398 178.151 -64.7911 173.6398 -64.749 52.3089 -64.3223 57.2889 174.3468 164.145 46.356 -72.9297 39.6404 -78.1487 162.5657 -75.0311 167.1799 47.8942 -163.4264 72.855 -45.5387 -40.1279 -163.8464 77.7598 74.5601 -49.1585 -167.5522 141.0134 22.8483 -96.3161 14.1231 -104.042 136.7935 -98.4044 143.4304 24.266 40.7337 -140.0254 167.7515 -13.0076 -77.407 101.8339 -24.0476 -146.0969 95.3924 92.7417 -29.3076 -147.8183 -147.49 90.4607 -28.05 25.4807 -93.8011 147.6745 148.5841 29.3023 -89.2221 -91.2713 149.4469 30.9225 -0.8631 118.3939 -122.718 120.7331 -120.01 -1.1218 -120.2434 -0.9865 117.9017 -10.7798 170.9581 107.6256 -70.6366 -133.7978 47.94 -173.9734 6.2907 6.803 -172.9329 2.5827 -177.6475 -179.0346 0.7353 177.9158 -1.9237 -0.1835 179.9771 -0.5343 178.9536 179.7521 -0.76 179.6756 -0.3347 -0.4866 179.5031 0.0317 179.743 -179.4599 0.2513 0.0128 -179.708 -179.9778 0.3014 179.3413 -0.7131 58.2796 -121.7748 -59.6133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.07479999999975 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1.100993 3.432407 2.236595 4.468744 3.077440 5.169635 4.547402 6.565867 5.585296 7.318216 6.896492 9.416580 10.891569 2.485869 3.298803 3.843113 4.309424 0.000000 6.371221 8.808760 3.299253 8.823608 11.543377 11.567045 2.179101 2.754766 2.781245 1.109133 3.009356 2.202902 4.210339 3.415519 5.163657 4.823890 6.538548 6.020768 7.458626 7.235881 9.378746 10.880805 3.082552 2.459557 2.696741 3.848495 1.775967 0.000000 9.204475 11.148842 6.208654 10.419812 12.390187 12.985865 3.379940 4.634896 2.213656 3.265797 1.104751 2.233841 5.326577 5.920551 6.772864 7.049017 7.939145 8.433475 9.187157 9.403902 10.558311 12.066573 3.867568 4.648275 2.401878 2.792895 4.259016 3.487656 0.000000 8.723681 10.591728 5.872225 9.899466 11.917675 12.442589 3.012853 4.466349 2.200830 3.247296 1.105656 2.213260 5.008286 5.580279 6.360769 6.618718 7.490674 7.947437 8.685707 8.884921 10.069995 11.557273 2.953925 4.894082 3.064603 2.417084 4.011913 3.965186 1.774806 0.000000 7.847844 10.293036 4.825742 10.252642 12.833932 12.954006 2.990136 4.461204 3.230119 2.197870 2.210939 1.105653 5.567733 5.053788 6.635725 6.385068 7.955415 7.552985 8.917951 8.738619 10.738321 12.235473 2.919524 4.845786 3.962458 3.978830 2.434442 3.068887 2.965773 2.339080 0.000000 8.383371 10.886374 5.227816 10.792374 13.322259 13.517030 3.381230 4.656522 3.277005 2.213714 2.233028 1.104550 5.894091 5.441023 7.065383 6.852070 8.417164 8.080927 9.440540 9.290414 11.240626 12.761303 3.858317 4.624202 3.517116 4.261994 2.795361 2.411814 2.400941 2.955517 1.774823 0.000000 5.772105 6.589137 4.202373 5.419925 7.524867 7.937363 2.658330 2.199524 2.981087 4.196495 4.359384 4.960095 1.108107 3.090598 2.162629 3.074309 3.018996 4.333899 4.290116 4.821503 5.563044 7.062448 2.573005 3.037940 3.419362 2.519995 4.668673 4.631006 5.145920 4.518560 5.348467 5.927973 0.000000 6.031958 6.701515 4.538816 5.351089 7.278428 7.814293 3.204481 2.230974 3.253031 4.531809 4.809389 5.438000 1.104598 3.346853 2.191631 3.264729 2.925729 4.522628 4.275026 4.923976 5.386506 6.887070 3.686236 2.384749 3.076779 3.005231 5.158681 4.538316 5.328451 5.287856 6.116838 6.196887 1.776091 0.000000 5.746583 4.971249 5.759422 2.776992 4.548642 5.024003 5.472717 4.319895 5.845353 6.872559 7.344627 7.895910 2.889620 4.547274 2.170330 3.448730 1.093620 3.944775 2.192049 3.467527 2.560526 4.068510 5.510368 4.742461 5.898135 5.366579 7.200440 7.029774 8.001969 7.583645 8.353886 8.779523 3.104192 2.872096 0.000000 6.778491 4.897943 7.590052 2.128591 2.590985 3.186088 7.728874 6.444351 8.094714 9.052287 9.623004 10.157582 5.125825 6.461771 4.181297 5.154586 2.841389 5.114994 2.755297 4.085935 1.108205 2.153075 7.819467 6.677794 8.010131 7.626181 9.331702 9.086262 10.216208 9.902860 10.654307 10.991861 5.448962 4.936126 2.347824 0.000000 6.792663 4.905706 7.589722 2.128811 2.601139 3.178744 7.592549 6.514565 8.001720 9.012272 9.438669 10.006012 5.117337 6.483339 4.189790 5.169103 2.844310 5.126504 2.760241 4.094068 1.108350 2.152585 7.429414 7.026031 8.157748 7.404826 9.230101 9.263339 10.140838 9.526091 10.337579 10.951152 5.097622 5.183982 2.338754 1.798326 0.000000 9.519041 6.820484 10.826520 4.371658 0.995029 2.434053 10.991421 9.814636 11.297471 12.386140 12.778479 13.412034 8.423633 9.752220 7.473024 8.359805 6.071245 8.043520 5.623851 6.755002 3.247031 1.976908 10.913978 10.148071 11.304656 10.670052 12.624954 12.516975 13.383054 12.898408 13.808762 14.311012 8.508153 8.269247 5.534049 3.513705 3.520199 0.000000 0.3867449 0.1081699 0.0853108 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 11838 LenP2D= 36541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1838.46187099250 -1837.93905350117 0.522817491338 -1838.52632311279 -0.587269611628 -1838.85996564091 -0.333642528117 -1838.91754011735 -0.057574476441 -1838.93697998155 -0.019439864202 -1838.93982415614 -0.002844174589 -1838.94035473806 -0.000530581914 -1838.94044010874 -0.000085370684 -1838.94044966541 -0.000009556672 -1838.94045059567 -0.000000930262 -1838.94074164952 -0.000291053846 -1838.94074654428 -0.000004894759 -1838.94074491999 0.000001624286 -1838.94074684375 -0.000001923761 -1838.94074686997 -0.000000026218 -1838.94074687174 -0.000000001772 -1838.94074687192 -0.000000000178 -1838.94074687199 -0.000000000065 -1838.94074687188 0.000000000109 -1838.94074687 20 1.833812162050e+03 -8.446320002938e+03 2.716698654211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. 8.18559859e-02 2.66058875e+00 -9.45207822e-02 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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004777908 -0.031106836 -0.010988733 -0.024479635 -0.019222462 -0.007623670 0.034031999 -0.051755773 -0.018624652 -0.025736822 -0.022123740 0.008446584 0.005755166 0.028395841 -0.014425530 -0.023417132 -0.025369842 0.008228240 0.004069769 -0.007766347 0.008870918 -0.009680274 0.013297238 -0.001191820 -0.002703676 0.009659001 0.001629033 0.005973719 -0.008926949 -0.009840974 0.008777947 0.014078690 -0.002316354 0.011410438 -0.003706981 -0.007008568 0.002675255 -0.004972723 0.005750910 -0.011123421 0.022901711 0.013399413 -0.012393073 0.011968514 0.004044168 0.011895513 0.002228571 0.000088668 0.005205492 0.006753890 0.002325944 -0.011110302 0.012527674 0.005648352 0.014521172 0.013751208 0.001885632 -0.001483679 0.002198836 0.003094489 0.003459567 0.011231474 -0.002916453 0.012085355 -0.006854529 0.008483889 -0.004968110 0.001955319 -0.005484552 0.007628436 -0.001078800 0.003305564 -0.001085794 -0.002631948 0.007259739 -0.004363926 0.006408116 0.002094646 -0.003211053 -0.006361624 0.001819873 -0.001786277 -0.003581316 0.006004515 0.004954573 0.004374553 0.002098474 0.000115917 0.005687812 -0.003626410 0.001190210 -0.001806737 -0.006043541 0.006227680 -0.002636597 -0.000518255 0.002944031 0.006255819 -0.001925800 -0.001056134 0.006663031 0.004486114 -0.004669118 0.005203829 0.002117534 0.001511540 0.010940704 -0.001342842 0.004842288 0.004758506 -0.005150464 -0.010785549 -0.001337133 -0.002054083 0.051755773 0.011345407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1838.97332939762 -1838.97335336042 -0.000023962807 -1838.97335322723 0.000000133187 -1838.97335343059 -0.000000203359 -1838.97335346871 -0.000000038116 -1838.97335347304 -0.000000004326 -1838.97335347345 -0.000000000410 -1838.97335347342 0.000000000024 -1838.97335347349 -0.000000000071 -1838.97335347 9 1.832028318351e+03 -8.326422493845e+03 2.657781003385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -100.713813 -100.712350 -18.836559 -18.833866 -18.795779 -18.756506 -10.067889 -10.011354 -10.004996 -9.993848 -9.992894 -9.988131 -9.950157 -9.939467 -9.936911 -9.924137 -9.921402 -9.906471 -9.893817 -9.889930 -9.885432 -9.880724 -9.192539 -9.191164 -7.019066 -7.017506 -7.004536 -7.003507 -7.003417 -7.001867 -1.045315 -1.016284 -0.966547 -0.952817 -0.845917 -0.801791 -0.785081 -0.765185 -0.746630 -0.724936 -0.696414 -0.676780 -0.637439 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1.78211 1.80162 0.22670 0.22889 0.22759 0.93709 0.66122 0.90664 0.90784 0.55961 0.94494 0.74385 1.22399 0.97507 1.00938 1.09819 0.91439 1.79145 1.79350 1.80210 0.22796 0.22775 0.22765 0.78262 0.80921 0.91204 0.71191 0.74345 0.95429 1.13254 0.85912 0.97908 0.85935 1.25613 1.13412 0.97565 0.35993 0.26871 0.34669 1.13234 0.85930 0.94937 0.90203 1.05666 1.06941 1.30476 0.25829 0.23012 0.45447 1.13237 0.85940 0.95317 0.89032 1.07805 1.10050 1.26686 0.29509 0.33295 0.51560 1.13258 0.85909 0.98467 0.84954 1.20092 1.16043 1.00359 0.31786 0.31097 0.35708 1.17437 0.81409 0.72644 0.56303 0.85628 0.85537 0.89284 0.02293 0.00908 0.15162 1.17432 0.81395 0.72215 0.61536 0.88159 0.84064 0.90487 0.04944 0.03920 0.18886 1.17432 0.81418 0.72391 0.64119 0.86659 0.87719 0.90536 0.09170 0.15286 0.20315 1.17431 0.81419 0.72427 0.64001 0.83340 0.91300 0.90892 0.06568 0.18124 0.21053 1.17432 0.81424 0.72317 0.62681 0.85741 0.87342 0.91407 0.10751 0.12664 0.21938 1.17432 0.81424 0.72315 0.62517 0.89219 0.83771 0.91623 0.14971 0.08036 0.22184 1.17423 0.81412 0.71902 0.68340 0.85351 0.90237 0.93034 0.10751 0.15714 0.25327 1.17465 0.81360 0.78816 0.36786 0.89201 0.87998 0.68440 0.10078 0.11090 0.16594 1.17441 0.81367 0.75605 0.44603 0.92462 0.91052 0.73965 -0.12857 -0.23135 0.18760 1.17428 0.81374 0.74548 0.46506 0.90999 0.90280 0.81924 -0.02200 -0.28752 0.22449 1.17424 0.81401 0.73899 0.57709 0.90959 0.92712 0.82567 0.10787 0.23056 0.28394 1.17443 0.81381 0.73339 0.75384 0.92767 0.79881 0.81979 0.07946 -0.04646 0.23706 1.17443 0.81391 0.77602 0.26317 0.78159 0.93459 0.81723 0.00995 -0.26821 0.18272 1.17436 0.81391 0.72702 0.75955 0.85151 0.84688 0.87078 0.03080 0.08533 0.25079 1.17432 0.81415 0.74691 0.64026 0.88919 0.74626 0.98611 0.10485 0.05771 0.17748 1.17465 0.81392 0.80747 0.23322 0.91404 0.79400 0.72149 0.13499 0.07108 0.17298 0.51538 0.26107 0.50861 0.23598 0.51464 0.29131 0.51702 0.27332 0.51261 0.22117 0.51422 0.29820 0.51576 0.27879 0.51621 0.26799 0.51605 0.26512 0.51568 0.27931 0.50860 0.24464 0.51137 0.25275 0.51454 0.21881 0.50555 0.23908 0.50563 0.23963 0.46994 0.13485 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 Cl Cl O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.049761 0.051198 -0.171314 -0.216740 -0.424314 -0.176738 -0.066057 -0.230376 -0.450445 -0.465552 -0.436962 -0.434927 -0.594903 0.021714 0.407360 0.254430 -0.589090 -0.291812 0.514593 -0.410933 -0.337240 0.162163 0.223541 0.255417 0.194050 0.209657 0.266221 0.187581 0.205451 0.215797 0.218826 0.205014 0.246759 0.235887 0.266653 0.255377 0.254745 0.395209 0.00000 -2.19977212e-01 3.12535889e+00 4.07412458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5591 7.9439 1.0355 8.0306 -140.7217 -146.8336 -139.5614 -12.0837 -1.4066 -0.9147 1.6506 -4.4614 2.8108 -12.0837 -1.4066 -0.9147 -19.8538 147.2317 41.0277 -42.4188 192.7190 33.8609 13.0873 44.1571 13.5865 0.0758 -11088.0250 -3256.4292 -251.7021 -1071.7676 -23.7886 -218.1004 -110.7236 45.3318 -108.3856 -2278.5275 -1948.4995 -575.5289 -26.3253 24.4218 -72.4287 0 -1838.9733535 5.304E-9 1.08E-5 1.2271502,-3.3169201,2.0897698,-8.9839362,-1.0458006,-0.6800424 C01 [X(C16H16Cl2O4)] -0.2199772 3.1253589 0.4074125 @ -0.000006052 0.000001650 0.000010998 -0.000008404 -0.000008932 0.000001425 -0.000000720 -0.000027531 0.000000124 0.000010471 0.000014292 -0.000001184 0.000012303 0.000006240 -0.000018218 -0.000012614 -0.000015219 0.000003054 -0.000016244 -0.000002463 0.000025594 0.000018504 0.000009924 -0.000013885 0.000005568 0.000002177 -0.000029676 0.000014303 -0.000014442 -0.000001369 0.000000552 -0.000003614 0.000011435 0.000012025 0.000007734 -0.000009651 -0.000015524 0.000014595 -0.000020521 -0.000005745 -0.000010686 -0.000000053 0.000007812 -0.000010427 0.000009390 -0.000014302 0.000036685 0.000020121 0.000017550 -0.000001069 -0.000001115 -0.000002911 -0.000025729 -0.000008952 -0.000019052 0.000013870 -0.000000875 0.000003138 -0.000000789 0.000002162 0.000007595 -0.000021488 -0.000022517 -0.000000945 0.000011127 0.000008466 -0.000000223 0.000005710 -0.000004631 -0.000000340 0.000006935 0.000003549 -0.000001513 -0.000004979 0.000006302 -0.000003060 0.000005656 0.000003927 -0.000001080 0.000005833 0.000009026 -0.000001046 -0.000006099 -0.000000415 0.000003645 0.000005087 -0.000008377 -0.000007189 -0.000006432 -0.000008020 0.000007403 -0.000005927 0.000002930 -0.000002551 -0.000001183 0.000010069 0.000007378 0.000001380 0.000006446 0.000001507 -0.000002122 0.000006942 -0.000012606 0.000003787 -0.000006799 0.000001239 0.000006255 0.000008381 0.000005395 0.000010135 0.000007218 -0.000004267 0.000000059 -0.000001303 327.07479999999975 AuxInfo=1/0/N:11,12,9,10,13,17,21,7,15,8,19,22,16,20,18,14,2,1,5,6,3,4/E:(1,2)(3,4)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:38ClClO1OOO1CCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s10s11;s8;s3s8;s13;s14s15;s15;s1s16;s4s17;s2s18s19;s4;s5s6s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000033796 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.07479999999975 0 1 AuxInfo=1/0/N:11,12,9,10,13,17,21,7,15,8,19,22,16,20,18,14,2,1,5,6,3,4/E:(1,2)(3,4)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:38ClClO1OOO1CCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s10s11;s8;s3s8;s13;s14s15;s15;s1s16;s4s17;s2s18s19;s4;s5s6s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14101.inp" -scrdir="/scratch/" chk=000033796-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 000033796 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000371 0.000065 0.090119 0.027902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.112919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.6398534237 268 616 268 89 89 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 38 38 38 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 0 327.07479999999975 AuxInfo=1/0/N:11,12,9,10,13,17,21,7,15,8,19,22,16,20,18,14,2,1,5,6,3,4/E:(1,2)(3,4)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:38ClClO1OOO1CCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s10s11;s8;s3s8;s13;s14s15;s15;s1s16;s4s17;s2s18s19;s4;s5s6s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246977 0.000000 3.156439 5.893285 0.000000 5.162063 2.897156 6.635532 0.000000 8.784466 6.275572 9.926478 3.625844 0.000000 7.566974 4.591772 9.385144 2.775599 2.334475 0.000000 5.879117 7.842556 3.071128 7.466658 10.009285 10.170642 0.000000 4.841689 6.562567 2.503289 6.165759 8.841785 8.893141 1.545447 0.000000 7.315330 9.004669 4.579595 8.210100 10.303339 10.795404 1.554873 2.590767 0.000000 6.239941 8.672676 3.104595 8.677416 11.410490 11.429909 1.552321 2.615009 2.416693 0.000000 8.298629 10.272367 5.332339 9.654287 11.786857 12.259534 2.462086 3.866408 1.556661 2.493869 0.000000 7.700834 10.078380 4.585111 9.909930 12.425972 12.621212 2.455026 3.873314 2.491521 1.555167 1.569430 0.000000 5.206574 6.123166 3.676582 5.101262 7.437858 7.719346 2.615903 1.556880 3.123343 4.012720 4.609489 5.032184 0.000000 3.334574 5.453327 1.257320 5.695958 8.826937 8.470771 2.611431 1.555157 3.996982 3.230502 5.057741 4.683222 2.465048 0.000000 4.116676 4.614552 3.590944 3.737227 6.521793 6.456558 3.755753 2.443842 4.570408 4.990076 5.994108 6.202145 1.520087 2.379226 0.000000 2.801063 4.118078 2.467290 4.216731 7.461175 6.988036 3.753513 2.457926 4.946332 4.653490 6.193925 6.038817 2.422453 1.494833 1.417050 0.000000 4.653019 4.108143 4.870580 2.486128 5.125819 5.113986 5.082751 3.813967 5.733229 6.377688 7.199588 7.537750 2.622907 3.717345 1.404524 2.461199 0.000000 1.801807 2.807029 3.182879 3.688256 7.235536 6.333589 5.099747 3.851482 6.351210 5.867487 7.554916 7.290101 3.757383 2.647166 2.449906 1.416640 2.851220 0.000000 4.119126 2.779235 5.261523 1.393522 4.786585 4.169030 6.139444 4.822899 6.977251 7.305649 8.396239 8.569541 3.881154 4.302671 2.428739 2.826658 1.417244 2.458993 0.000000 2.783848 1.799763 4.567714 2.385591 6.002207 4.941939 6.145272 4.837501 7.239422 7.086673 8.549684 8.459680 4.323632 3.885484 2.815527 2.442474 2.469746 1.408078 1.430100 0.000000 6.496992 4.342596 7.580632 1.455990 2.361717 2.493225 7.897662 6.664616 8.390062 9.235420 9.873904 10.346500 5.365093 6.509554 4.267702 5.113887 2.864600 4.891320 2.433904 3.719514 0.000000 7.543251 4.897056 8.965453 2.408617 1.404465 1.239223 9.413881 8.174764 9.905689 10.742963 11.386317 11.863148 6.888811 7.945804 5.762725 6.508917 4.366744 6.094574 3.714063 4.784828 1.523757 0.000000 5.815437 7.717299 3.224072 7.387470 9.946526 10.056559 1.111863 2.172602 2.181739 2.179210 2.804250 2.792080 2.889878 2.829200 3.850056 3.813688 5.102072 5.062163 6.089131 6.070695 7.841796 9.329734 0.000000 5.218572 6.966512 2.896491 6.579841 9.180561 9.265493 2.158531 1.112736 2.846831 2.779685 4.091170 4.061436 2.186561 2.141338 3.011134 3.016950 4.285478 4.317139 5.272268 5.285418 7.050059 8.541828 3.074756 0.000000 7.536784 9.168220 4.848958 8.304720 10.311446 10.860507 2.181681 2.726700 1.109580 2.785745 2.202113 3.018289 3.259148 4.221762 4.706038 5.134865 5.830128 6.541442 7.094351 7.398090 8.441167 9.949987 3.084528 2.541789 0.000000 7.639445 8.977748 5.182737 7.879031 9.681371 10.345077 2.236397 2.997823 1.105640 3.413177 2.228085 3.422134 2.967083 4.415918 4.446888 5.088685 5.426045 6.479354 6.744324 7.194172 7.902333 9.391287 2.494198 3.421453 1.784446 0.000000 5.667558 8.353729 2.552870 8.706956 11.670275 11.477476 2.222364 3.014484 3.407874 1.100993 3.432408 2.236595 4.468744 3.077439 5.169634 4.547402 6.565866 5.585296 7.318216 6.896492 9.416579 10.891569 2.485869 3.298802 3.843114 4.309424 0.000000 6.371220 8.808760 3.299253 8.823608 11.543377 11.567045 2.179101 2.754765 2.781245 1.109132 3.009356 2.202902 4.210339 3.415518 5.163656 4.823890 6.538548 6.020768 7.458626 7.235882 9.378745 10.880805 3.082551 2.459556 2.696741 3.848495 1.775967 0.000000 9.204475 11.148842 6.208655 10.419812 12.390186 12.985865 3.379941 4.634896 2.213655 3.265797 1.104751 2.233841 5.326577 5.920551 6.772863 7.049018 7.939145 8.433475 9.187157 9.403903 10.558311 12.066573 3.867568 4.648275 2.401878 2.792894 4.259016 3.487657 0.000000 8.723681 10.591728 5.872225 9.899466 11.917675 12.442589 3.012853 4.466348 2.200830 3.247295 1.105655 2.213260 5.008286 5.580278 6.360769 6.618719 7.490674 7.947437 8.685708 8.884921 10.069995 11.557273 2.953925 4.894082 3.064603 2.417084 4.011913 3.965186 1.774805 0.000000 7.847845 10.293036 4.825743 10.252642 12.833932 12.954007 2.990136 4.461204 3.230119 2.197869 2.210939 1.105652 5.567733 5.053788 6.635725 6.385068 7.955415 7.552985 8.917952 8.738620 10.738320 12.235473 2.919524 4.845786 3.962458 3.978830 2.434442 3.068887 2.965773 2.339079 0.000000 8.383371 10.886375 5.227817 10.792375 13.322259 13.517031 3.381230 4.656522 3.277005 2.213714 2.233029 1.104550 5.894091 5.441022 7.065382 6.852070 8.417165 8.080927 9.440541 9.290414 11.240626 12.761304 3.858318 4.624202 3.517117 4.261995 2.795361 2.411814 2.400942 2.955516 1.774823 0.000000 5.772104 6.589137 4.202373 5.419926 7.524867 7.937363 2.658330 2.199524 2.981088 4.196495 4.359383 4.960095 1.108107 3.090599 2.162629 3.074310 3.018997 4.333900 4.290117 4.821504 5.563044 7.062448 2.573004 3.037940 3.419362 2.519995 4.668673 4.631005 5.145920 4.518560 5.348467 5.927973 0.000000 6.031957 6.701515 4.538816 5.351089 7.278428 7.814292 3.204481 2.230974 3.253032 4.531809 4.809389 5.438000 1.104598 3.346853 2.191631 3.264728 2.925729 4.522628 4.275027 4.923976 5.386506 6.887070 3.686235 2.384749 3.076779 3.005231 5.158681 4.538316 5.328451 5.287856 6.116838 6.196887 1.776092 0.000000 5.746582 4.971248 5.759422 2.776991 4.548641 5.024003 5.472717 4.319895 5.845354 6.872559 7.344627 7.895911 2.889620 4.547274 2.170330 3.448730 1.093620 3.944775 2.192049 3.467527 2.560525 4.068510 5.510368 4.742461 5.898136 5.366579 7.200440 7.029775 8.001969 7.583645 8.353886 8.779524 3.104193 2.872097 0.000000 6.778491 4.897943 7.590052 2.128591 2.590985 3.186087 7.728875 6.444351 8.094714 9.052287 9.623004 10.157582 5.125826 6.461771 4.181297 5.154586 2.841389 5.114994 2.755297 4.085935 1.108205 2.153075 7.819467 6.677794 8.010132 7.626182 9.331702 9.086262 10.216208 9.902861 10.654307 10.991862 5.448962 4.936126 2.347824 0.000000 6.792662 4.905706 7.589722 2.128811 2.601139 3.178745 7.592549 6.514565 8.001720 9.012271 9.438669 10.006012 5.117336 6.483339 4.189790 5.169102 2.844310 5.126504 2.760240 4.094067 1.108351 2.152585 7.429414 7.026031 8.157748 7.404825 9.230100 9.263338 10.140837 9.526091 10.337579 10.951152 5.097622 5.183981 2.338753 1.798326 0.000000 9.519040 6.820484 10.826520 4.371658 0.995029 2.434053 10.991421 9.814636 11.297471 12.386140 12.778478 13.412034 8.423633 9.752220 7.473025 8.359804 6.071245 8.043520 5.623851 6.755001 3.247031 1.976908 10.913978 10.148071 11.304656 10.670052 12.624954 12.516975 13.383054 12.898409 13.808762 14.311012 8.508153 8.269247 5.534049 3.513705 3.520200 0.000000 C16H16Cl2O4 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 0 327.07479999999975 AuxInfo=1/0/N:11,12,9,10,13,17,21,7,15,8,19,22,16,20,18,14,2,1,5,6,3,4/E:(1,2)(3,4)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:38ClClO1OOO1CCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s9;s10s11;s8;s3s8;s13;s14s15;s15;s1s16;s4s17;s2s18s19;s4;s5s6s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3867449 0.1081699 0.0853108 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= 14878 NPrTT= 74428 LenC2= 11838 LenP2D= 36541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 250 250 250 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1838.53419427784 -1837.90353127146 0.630663006389 -1838.48837272814 -0.584841456688 -1838.76132809550 -0.272955367359 -1838.94259272603 -0.181264630525 -1838.96184772236 -0.019254996335 -1838.97101640671 -0.009168684348 -1838.97295187463 -0.001935467914 -1838.97313041470 -0.000178540076 -1838.97315172992 -0.000021315218 -1838.97315373042 -0.000002000498 -1838.97337478051 -0.000221050092 -1838.97337487444 -0.000000093928 -1838.97337475426 0.000000120177 -1838.97337531875 -0.000000564489 -1838.97337534819 -0.000000029444 -1838.97337534957 -0.000000001380 -1838.97337534962 -0.000000000043 -1838.97337534970 -0.000000000087 -1838.97337534973 -0.000000000022 -1838.97337535 20 1.832028182028e+03 -8.326422549211e+03 2.657781138409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418964. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.50D+02 1.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.86D+02 3.76D+00. 114 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 9.77D-01 1.12D-01. 114 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.78D-03 4.26D-03. 86 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 5.50D-07 4.80D-05. 17 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 5.67D-11 8.25D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.23D-14 9.12D-09. 1 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 7.17D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.016 -0.694 225.612 -4.036 -3.820 109.572 485.882 -17.322 455.956 -14.303 -14.257 187.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3499.400S Tue May 2 13:20:43 2017 -100.71381 -100.71235 -18.83656 -18.83387 -18.79578 -18.75651 -10.06789 -10.01135 -10.00499 -9.99385 -9.99289 -9.98813 -9.95016 -9.93947 -9.93691 -9.92414 -9.92140 -9.90647 -9.89382 -9.88994 -9.88544 -9.88072 -9.19254 -9.19116 -7.01906 -7.01750 -7.00453 -7.00350 -7.00341 -7.00186 -1.04531 -1.01628 -0.96655 -0.95281 -0.84591 -0.80179 -0.78508 -0.76519 -0.74663 -0.72494 -0.69641 -0.67678 -0.63744 -0.63238 -0.62300 -0.59637 -0.56024 -0.55113 -0.51901 -0.50836 -0.50088 -0.49800 -0.48625 -0.47800 -0.45688 -0.44068 -0.43434 -0.42734 -0.42230 -0.41419 -0.40768 -0.40433 -0.39072 -0.38519 -0.37966 -0.37292 -0.36621 -0.36216 -0.35662 -0.35153 -0.34584 -0.33157 -0.32336 -0.31992 -0.30302 -0.29881 -0.29435 -0.29107 -0.28794 -0.28388 -0.28286 -0.28008 -0.27704 -0.26854 -0.26129 -0.25952 -0.23503 -0.22314 -0.20030 -0.09973 -0.07742 -0.06576 -0.05099 -0.01575 0.00492 0.01191 0.03911 0.06088 0.07265 0.07642 0.08014 0.08750 0.08827 0.10043 0.10652 0.11644 0.11932 0.13073 0.13609 0.14011 0.15051 0.15369 0.15630 0.16128 0.16474 0.17946 0.18145 0.19303 0.19517 0.20357 0.20519 0.21588 0.22206 0.22848 0.23199 0.23332 0.24519 0.25278 0.25694 0.26093 0.26793 0.27164 0.27606 0.27939 0.28167 0.28752 0.29245 0.30186 0.30525 0.31314 0.31606 0.32549 0.33038 0.33748 0.33977 0.34314 0.35856 0.36287 0.36966 0.37276 0.38383 0.38675 0.39035 0.39329 0.39694 0.40529 0.42739 0.43491 0.44211 0.44567 0.45862 0.46420 0.46781 0.47647 0.47997 0.49231 0.50185 0.50629 0.52141 0.52657 0.53898 0.54322 0.55261 0.56489 0.57698 0.58496 0.58749 0.60236 0.60965 0.61737 0.62895 0.66258 0.66840 0.67932 0.69606 0.70730 0.71905 0.72225 0.74085 0.74951 0.75248 0.77427 0.78760 0.80346 0.81480 0.83627 0.84364 0.85876 0.86297 0.88733 0.89765 0.91237 0.91686 0.92751 0.94962 0.95852 0.96238 0.99967 1.00779 1.01733 1.02316 1.03109 1.03601 1.04989 1.06400 1.07988 1.09107 1.10413 1.11481 1.12917 1.15522 1.16360 1.16681 1.18588 1.20216 1.22160 1.23822 1.27591 1.29098 1.31619 1.36944 1.43295 1.53519 1.54305 1.55211 1.63553 1.70845 1.77926 5.85672 5.86365 5.89060 5.89497 5.91810 5.96867 8.79251 8.93364 22.26581 22.36566 22.48982 22.51690 22.53831 22.55898 22.58560 22.60826 22.61988 22.64416 22.66831 22.68490 22.69700 22.70923 22.71407 22.79172 41.42151 41.48825 41.52790 41.55873 217.69524 217.85063 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 Cl Cl O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.049769 0.051248 -0.171304 -0.216759 -0.424319 -0.176740 -0.066166 -0.230291 -0.450473 -0.465474 -0.436982 -0.434953 -0.594829 0.021678 0.407213 0.254384 -0.589116 -0.291727 0.514676 -0.411004 -0.337262 0.162166 0.223563 0.255393 0.194084 0.209660 0.266222 0.187585 0.205456 0.215794 0.218832 0.205025 0.246752 0.235882 0.266669 0.255383 0.254757 0.395209 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 Cl Cl O O O O C C C C C C C C C C C C C C C C 0.049769 0.051248 -0.171304 -0.216759 -0.029110 -0.176740 0.157398 0.025101 -0.046729 -0.011667 -0.015732 -0.011096 -0.112194 0.021678 0.407213 0.254384 -0.322446 -0.291727 0.514676 -0.411004 0.172877 0.162166 0.00000 1.34809087e-01 -3.15080718e+00 1.91779174e-01 3.02016279e+02 -6.93555166e-01 2.25611672e+02 -4.03590070e+00 -3.82019484e+00 1.09571579e+02 -0.0011 0.0014 0.0016 1.9442 3.6211 6.2691 19.8801 24.7175 31.8201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7974 24.7087 31.8124 34.0589 53.7875 56.5998 69.2743 88.0911 97.3406 127.4188 137.5909 172.6732 177.2612 186.6141 200.9856 231.7778 240.0788 250.6950 288.7131 320.2143 343.3337 354.7953 392.0531 428.9770 495.0210 498.5461 511.8988 540.8115 548.6944 591.0777 600.3802 615.1232 618.8156 627.0481 639.4918 681.7554 702.2188 751.5084 768.9829 799.4671 811.2768 841.9062 850.1744 866.5508 880.0036 893.0908 922.1681 949.0902 961.1428 966.2728 969.0838 1004.0460 1006.9779 1032.6255 1049.1190 1064.2057 1069.1862 1102.6455 1119.5433 1127.1143 1145.3178 1168.4188 1171.7882 1192.0615 1201.7848 1208.7252 1223.2459 1232.8547 1250.5367 1257.3059 1271.3596 1274.3199 1288.3679 1292.0647 1294.9766 1302.5246 1304.7430 1344.3484 1367.0357 1383.7252 1401.0525 1431.3071 1451.6034 1457.8362 1464.7430 1472.5804 1475.6588 1491.8169 1561.8415 1591.8453 1632.2797 1710.7539 2942.8864 2958.5687 2969.2206 2973.8709 2983.5068 2985.2611 2993.3178 3009.8328 3034.7344 3038.3440 3048.3559 3050.6165 3072.7657 3095.0075 3157.2631 3529.4480 5.5716 9.8411 6.5917 1.7848 5.0341 3.5979 8.5392 6.0915 5.5780 2.7085 2.8346 6.3150 6.7901 4.8525 20.9070 7.5604 6.9718 5.8196 5.0960 4.5057 8.1699 3.5773 10.3468 6.5219 3.0386 4.3654 1.7773 4.0990 4.8127 4.6152 6.0588 3.2824 4.1076 1.5334 4.6450 6.0562 4.9096 2.6359 1.6926 3.8327 1.7351 2.7289 2.7936 3.1878 4.0608 2.4474 1.7836 2.1743 3.4223 1.6789 1.7554 1.9013 2.9745 3.2597 3.9363 2.7104 4.0103 2.9280 1.6386 2.2368 2.5898 1.3817 1.5030 1.3126 1.5862 1.0748 1.2024 1.4234 1.5081 1.4892 1.3678 1.6790 3.1710 1.2402 1.3101 1.4820 1.5471 1.6491 2.5360 5.1983 3.9603 2.4976 1.1251 1.2789 1.0821 1.0848 1.0829 1.1000 8.3769 8.4310 11.9880 9.5047 1.0797 1.0827 1.0644 1.0554 1.0699 1.0637 1.0610 1.0653 1.1045 1.0973 1.0986 1.1024 1.1028 1.0966 1.0913 1.0644 0.0013 0.0035 0.0039 0.0012 0.0086 0.0068 0.0241 0.0279 0.0311 0.0259 0.0316 0.1109 0.1257 0.0996 0.4976 0.2393 0.2368 0.2155 0.2503 0.2722 0.5674 0.2653 0.9370 0.7071 0.4387 0.6393 0.2744 0.7063 0.8537 0.9500 1.2867 0.7318 0.9267 0.3552 1.1192 1.6585 1.4264 0.8771 0.5897 1.4433 0.6728 1.1396 1.1897 1.4104 1.8528 1.1501 0.8937 1.1539 1.8627 0.9236 0.9713 1.1293 1.7770 2.0479 2.5526 1.8086 2.7010 2.0974 1.2101 1.6742 2.0015 1.1114 1.2159 1.0990 1.3498 0.9252 1.0601 1.2747 1.3895 1.3870 1.3026 1.6064 3.1012 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