Gaussian 09 GINC-KIMIK2079 CBGUSER 000270791 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 400.0219999999997 0 1 AuxInfo=1/0/N:15,10,22,21,18,17,19,14,12,16,20,11,7,4,13,8,6,9,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40BrBrC3C3C3C3C3C3C3CCC3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s9;s8;s7;s9;s12;s14s17;s13;s2s13;s16;s19s21;s10;s10;s10;s11;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17591.inp" -scrdir="/scratch/" chk=000270791.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270791 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 11 20 4 5 9 6 10 7 11 8 12 8 15 14 13 16 23 24 25 26 27 17 28 19 20 18 29 30 31 32 21 33 18 34 35 22 36 37 38 22 39 40 1.9827 1.9783 1.3809 1.4375 1.4849 1.4415 1.4963 1.3857 1.4898 1.4185 1.4324 1.4409 1.4953 1.4325 1.4102 1.4037 1.0987 1.1003 1.0994 1.1083 1.1048 1.3725 1.0893 1.4053 1.489 1.3714 1.0935 1.0994 1.1031 1.1001 1.3955 1.0916 1.4229 1.0887 1.0885 1.3952 1.0898 1.1045 1.1076 1.3994 1.0892 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 4 23 23 24 1 1 1 5 5 26 6 6 17 9 9 19 8 8 18 7 7 7 30 30 31 9 9 21 12 12 18 14 14 17 13 13 22 2 2 2 13 13 37 16 16 22 19 19 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 5 9 9 6 10 10 7 11 11 8 12 12 8 15 15 7 14 14 13 16 16 23 24 25 24 25 25 5 26 27 26 27 27 17 28 28 19 20 20 18 29 29 30 31 32 31 32 32 21 33 33 18 34 34 17 35 35 22 36 36 13 37 38 37 38 38 22 39 39 21 40 40 121.042 120.6712 118.2838 119.6035 121.3029 119.0933 120.2043 118.7766 121.0181 119.5606 121.6226 118.8168 119.7331 120.2344 120.0294 119.8481 118.657 121.4949 121.2972 118.8905 119.8111 111.4817 110.9863 113.1363 107.8028 106.8513 106.2666 110.1255 105.8163 106.3738 113.5258 113.1972 107.2972 121.1376 119.0183 119.8441 119.3274 121.1588 119.5132 121.3398 118.2176 120.4426 111.6553 110.7326 113.2849 107.4267 106.7412 106.6723 120.311 119.3728 120.3099 120.1109 120.9524 118.9367 119.9379 121.0397 119.0224 120.4779 119.6975 119.8209 110.2342 106.069 106.0662 112.8557 113.0073 108.1583 120.0072 119.9333 120.0582 120.0643 119.9458 119.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 8 8 5 5 15 15 5 5 5 8 8 8 6 6 7 7 3 3 16 16 3 3 13 13 6 6 28 28 9 9 20 20 9 9 9 19 19 19 8 8 29 29 9 9 33 33 12 12 34 34 13 13 36 36 16 16 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 15 15 15 15 15 15 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 6 10 6 10 7 11 7 11 13 16 13 16 8 12 8 12 23 24 25 23 24 25 8 15 8 15 1 26 27 1 26 27 7 14 7 14 17 28 17 28 6 14 6 14 30 31 32 30 31 32 18 29 18 29 19 20 19 20 21 33 21 33 18 34 18 34 22 36 22 36 2 37 38 2 37 38 17 35 17 35 22 39 22 39 14 35 14 35 21 40 21 40 19 40 19 40 -0.514 179.2767 -179.8784 -0.0877 -0.232 -179.8667 179.1472 -0.4875 -86.4155 93.9818 94.2029 -85.3998 0.5461 -179.4894 -179.2492 0.7153 120.2766 -119.5334 -0.183 -59.9317 60.2583 179.6088 0.93 -178.4229 -179.4437 1.2035 94.5226 -23.9103 -146.5511 -85.109 156.4581 33.8173 0.1473 -179.9438 -179.8182 0.0907 179.9433 -0.1267 -0.092 179.838 -0.8868 179.207 178.4674 -1.4388 -58.0162 61.6423 -178.5652 122.6329 -117.7086 2.0839 -0.0201 -179.9864 179.8872 -0.0791 -179.5477 0.1622 0.0514 179.7613 179.8027 0.7099 0.1939 -178.8988 0.02 179.9755 -179.9094 0.0461 -0.3215 178.978 179.9638 -0.7367 -94.7958 146.8119 23.6912 84.9136 -33.4787 -156.5994 -0.0526 179.9882 179.9129 -0.0463 -0.1715 -179.7544 178.9127 -0.6702 0.053 -179.9869 -179.9034 0.0567 0.3466 179.9413 -178.952 0.6426 -0.0985 -179.693 179.4838 -0.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69121 LenC2= 12726 LenP2D= 41122. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 258 RedAO= T EigKep= 1.24D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00415 0.00850 0.01055 0.01202 0.01498 0.01512 0.01571 0.01650 0.01657 0.01675 0.01718 0.01872 0.01929 0.01948 0.02017 0.02054 0.02063 0.02083 0.02094 0.02114 0.02118 0.02121 0.02134 0.02176 0.02256 0.02288 0.02459 0.03585 0.04664 0.06821 0.07073 0.07125 0.07235 0.07394 0.07569 0.07932 0.12675 0.14556 0.15396 0.15810 0.15992 0.15997 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16018 0.16028 0.16050 0.16066 0.16199 0.16318 0.16434 0.17155 0.21976 0.22000 0.22150 0.22496 0.22521 0.22971 0.24452 0.24641 0.24811 0.24882 0.25022 0.25037 0.25321 0.25724 0.26604 0.30489 0.32399 0.32815 0.32860 0.32889 0.33178 0.33226 0.33261 0.33377 0.33617 0.33686 0.33747 0.33854 0.33904 0.34079 0.34485 0.34594 0.34666 0.34862 0.34915 0.34933 0.34953 0.34976 0.35300 0.37268 0.38540 0.39064 0.39463 0.40229 0.41241 0.41505 0.41978 0.42528 0.44501 0.44898 0.45646 0.45782 0.47305 0.48577 0.49161 0.51323 0.65904 RFO step: Lambda=-4.43772367D-08. 1 2 0.00113434 0.00000065 0.00000052 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.93827 3.92835 2.65660 2.74696 2.84981 2.73307 2.87326 2.66664 2.83049 2.73634 2.71165 2.72962 2.87125 2.71413 2.70416 2.67966 2.09256 2.09074 2.07854 2.07077 2.07264 2.63982 2.06689 2.68500 2.82724 2.63860 2.06657 2.09221 2.07590 2.08938 2.66889 2.06890 2.69726 2.07031 2.07009 2.66313 2.07269 2.07650 2.07420 2.67252 2.07000 2.06975 2.10991 2.09635 2.07690 2.07967 2.12089 2.08263 2.10664 2.06555 2.11079 2.09516 2.11687 2.07116 2.07898 2.12835 2.07579 2.09558 2.06875 2.11885 2.12370 2.08542 2.07402 1.94842 1.93907 1.94876 1.86604 1.88182 1.87586 1.95742 1.78735 1.78710 1.98372 2.00007 1.92683 2.11893 2.08311 2.08114 2.08475 2.11920 2.07917 2.11998 2.08372 2.07948 1.94234 1.96837 1.93319 1.88631 1.87092 1.85802 2.11468 2.07450 2.09397 2.09399 2.09714 2.09205 2.09354 2.09735 2.09229 2.11367 2.07606 2.09338 1.95249 1.78225 1.78940 1.97919 1.99092 1.94918 2.09392 2.09027 2.09898 2.08532 2.09762 2.10025 -0.01972 3.12205 3.12776 -0.01365 -0.00150 3.11841 3.13427 -0.02901 -1.44967 1.68101 1.69771 -1.45480 0.01789 -3.12324 -3.12388 0.01818 2.06910 -2.13283 -0.03888 -1.07232 1.00895 3.10289 0.02434 -3.10446 -3.09500 0.05938 1.72466 -0.29245 -2.53079 -1.43868 2.82740 0.58906 0.00486 -3.13635 -3.13719 0.00478 3.13659 -0.00219 -0.00454 3.13987 -0.02585 3.11536 3.10334 -0.03863 -2.00270 0.12061 2.20099 1.15166 -3.00822 -0.92784 -0.00141 3.13582 3.14056 -0.00539 3.12612 -0.00310 -0.00463 -3.13385 -3.12700 0.02324 0.00400 -3.12895 0.00077 -3.13990 3.13956 -0.00112 0.00154 3.13031 3.13105 -0.02336 -1.63201 2.64681 0.38909 1.52191 -0.48245 -2.74017 -0.00239 3.13925 -3.13963 0.00200 -0.00019 -3.13732 3.13266 -0.00447 0.00274 -3.13889 -3.13977 0.00178 0.00230 3.14105 -3.12635 0.01241 -0.00298 3.14145 3.13413 -0.00463 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00008 0.00009 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00020 -0.00002 0.00008 0.00007 0.00004 -0.00004 0.00007 -0.00003 -0.00011 0.00005 -0.00002 -0.00002 0.00010 0.00001 0.00003 -0.00001 0.00006 0.00003 -0.00001 0.00000 -0.00005 0.00000 0.00004 0.00005 -0.00005 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00001 0.00012 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00006 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00005 0.00000 -0.00004 -0.00002 0.00005 0.00002 -0.00006 0.00004 -0.00004 -0.00005 0.00009 0.00006 0.00004 -0.00010 -0.00006 0.00004 0.00002 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00005 0.00004 0.00000 -0.00005 0.00002 0.00008 -0.00010 -0.00005 -0.00007 0.00012 -0.00001 -0.00004 0.00005 -0.00006 -0.00011 0.00017 0.00007 -0.00002 0.00002 0.00003 -0.00004 -0.00006 -0.00001 -0.00002 0.00003 0.00003 0.00013 -0.00015 0.00001 0.00015 -0.00016 -0.00001 -0.00002 0.00003 0.00013 0.00003 0.00009 0.00003 -0.00012 -0.00011 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00009 -0.00018 -0.00009 -0.00017 0.00018 0.00023 0.00017 0.00023 -0.00115 -0.00114 -0.00114 -0.00114 -0.00014 -0.00025 -0.00006 -0.00017 0.00179 0.00183 0.00178 0.00171 0.00175 0.00170 -0.00001 -0.00004 -0.00007 -0.00010 -0.00014 -0.00018 -0.00012 -0.00008 -0.00013 -0.00007 0.00031 0.00016 0.00041 0.00026 -0.00012 -0.00016 -0.00022 -0.00026 -0.00023 -0.00007 -0.00020 -0.00005 0.00128 0.00135 0.00127 0.00125 0.00132 0.00125 -0.00011 -0.00009 -0.00026 -0.00023 0.00010 0.00008 0.00009 0.00008 -0.00008 -0.00003 -0.00008 -0.00003 0.00001 -0.00003 0.00005 0.00001 -0.00004 -0.00006 -0.00003 -0.00005 -0.00144 -0.00157 -0.00132 -0.00145 -0.00158 -0.00133 -0.00010 -0.00003 -0.00012 -0.00006 0.00002 0.00002 -0.00004 -0.00003 0.00015 0.00008 0.00019 0.00013 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00003 3.93827 3.92815 2.65657 2.74704 2.84988 2.73311 2.87322 2.66672 2.83046 2.73623 2.71170 2.72960 2.87123 2.71423 2.70417 2.67969 2.09255 2.09080 2.07858 2.07076 2.07264 2.63977 2.06689 2.68504 2.82729 2.63855 2.06656 2.09227 2.07591 2.08939 2.66888 2.06891 2.69737 2.07033 2.07011 2.66313 2.07271 2.07652 2.07421 2.67257 2.07001 2.06976 2.10995 2.09635 2.07687 2.07962 2.12094 2.08262 2.10660 2.06554 2.11084 2.09518 2.11681 2.07120 2.07894 2.12830 2.07587 2.09564 2.06879 2.11875 2.12364 2.08546 2.07404 1.94847 1.93910 1.94875 1.86602 1.88180 1.87581 1.95746 1.78736 1.78705 1.98374 2.00015 1.92673 2.11888 2.08305 2.08126 2.08474 2.11916 2.07922 2.11992 2.08362 2.07964 1.94241 1.96835 1.93321 1.88634 1.87087 1.85796 2.11467 2.07448 2.09401 2.09402 2.09727 2.09190 2.09355 2.09750 2.09213 2.11367 2.07604 2.09341 1.95261 1.78228 1.78949 1.97921 1.99080 1.94907 2.09392 2.09031 2.09895 2.08533 2.09762 2.10023 -0.01982 3.12188 3.12767 -0.01382 -0.00133 3.11864 3.13444 -0.02878 -1.45081 1.67987 1.69656 -1.45594 0.01774 -3.12348 -3.12395 0.01801 2.07089 -2.13100 -0.03710 -1.07060 1.01069 3.10459 0.02433 -3.10450 -3.09507 0.05929 1.72452 -0.29263 -2.53091 -1.43876 2.82727 0.58900 0.00517 -3.13619 -3.13678 0.00504 3.13648 -0.00234 -0.00475 3.13961 -0.02607 3.11529 3.10314 -0.03868 -2.00142 0.12196 2.20226 1.15292 -3.00690 -0.92659 -0.00152 3.13574 3.14031 -0.00562 3.12622 -0.00301 -0.00453 -3.13377 -3.12708 0.02322 0.00392 -3.12898 0.00079 -3.13993 3.13961 -0.00110 0.00149 3.13025 3.13101 -0.02341 -1.63345 2.64524 0.38777 1.52046 -0.48403 -2.74150 -0.00248 3.13921 -3.13975 0.00195 -0.00017 -3.13729 3.13262 -0.00450 0.00288 -3.13881 -3.13958 0.00191 0.00228 3.14103 -3.12636 0.01240 -0.00294 3.14149 3.13415 -0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.005842 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152394e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 11 20 4 5 9 6 10 7 11 8 12 8 15 14 13 16 23 24 25 26 27 17 28 19 20 18 29 30 31 32 21 33 18 34 35 22 36 37 38 22 39 40 2.084 2.0788 1.4058 1.4536 1.5081 1.4463 1.5205 1.4111 1.4978 1.448 1.4349 1.4445 1.5194 1.4363 1.431 1.418 1.1073 1.1064 1.0999 1.0958 1.0968 1.3969 1.0937 1.4208 1.4961 1.3963 1.0936 1.1072 1.0985 1.1057 1.4123 1.0948 1.4273 1.0956 1.0954 1.4093 1.0968 1.0988 1.0976 1.4142 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 4 23 23 24 1 1 1 5 5 26 6 6 17 9 9 19 8 8 18 7 7 7 30 30 31 9 9 21 12 12 18 14 14 17 13 13 22 2 2 2 13 13 37 16 16 22 19 19 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 5 9 9 6 10 10 7 11 11 8 12 12 8 15 15 7 14 14 13 16 16 23 24 25 24 25 25 5 26 27 26 27 27 17 28 28 19 20 20 18 29 29 30 31 32 31 32 32 21 33 33 18 34 34 17 35 35 22 36 36 13 37 38 37 38 38 22 39 39 21 40 40 120.8891 120.1122 118.9978 119.1562 121.518 119.3257 120.7015 118.3475 120.9391 120.0437 121.2875 118.6688 119.1167 121.9457 118.9337 120.0681 118.5307 121.4012 121.6788 119.4858 118.8325 111.6361 111.1008 111.6555 106.916 107.8201 107.479 112.152 102.4079 102.3934 113.6587 114.5958 110.3991 121.4058 119.3536 119.2403 119.4474 121.4213 119.1276 121.4658 119.3885 119.1452 111.288 112.7792 110.7636 108.0775 107.1955 106.4568 121.1621 118.8602 119.9759 119.9771 120.1573 119.8656 119.9511 120.1693 119.8796 121.1045 118.9497 119.9417 111.8692 102.1156 102.525 113.3991 114.0712 111.6799 119.973 119.7636 120.2629 119.4799 120.1847 120.3352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 8 8 5 5 15 15 5 5 5 8 8 8 6 6 7 7 3 3 16 16 3 3 13 13 6 6 28 28 9 9 20 20 9 9 9 19 19 19 8 8 29 29 9 9 33 33 12 12 34 34 13 13 36 36 16 16 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 15 15 15 15 15 15 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 6 10 6 10 7 11 7 11 13 16 13 16 8 12 8 12 23 24 25 23 24 25 8 15 8 15 1 26 27 1 26 27 7 14 7 14 17 28 17 28 6 14 6 14 30 31 32 30 31 32 18 29 18 29 19 20 19 20 21 33 21 33 18 34 18 34 22 36 22 36 2 37 38 2 37 38 17 35 17 35 22 39 22 39 14 35 14 35 21 40 21 40 19 40 19 -1.1299 178.8804 179.2075 -0.7821 -0.0861 178.6715 179.5802 -1.6623 -83.0597 96.315 97.2714 -83.3539 1.0248 -178.9482 -178.9853 1.0416 118.5505 -122.202 -2.2279 -61.4391 57.8084 177.7824 1.3947 -177.8725 -177.3305 3.4023 98.8155 -16.7563 -145.0036 -82.43 161.9981 33.7508 0.2787 -179.6999 -179.7476 0.2739 179.7136 -0.1253 -0.2599 179.9012 -1.4809 178.497 177.8086 -2.2135 -114.746 6.9103 126.1072 65.9855 -172.3582 -53.1613 -0.0809 179.6695 179.9409 -0.3087 179.1137 -0.1776 -0.265 -179.5563 -179.1637 1.3318 0.2289 -179.2756 0.0444 -179.903 179.8835 -0.0639 0.088 179.3537 179.3957 -1.3387 -93.5075 151.6511 22.2931 87.199 -27.6424 -157.0004 -0.1367 179.8656 -179.8876 0.1146 -0.0109 -179.755 179.4881 -0.2559 0.1568 -179.8454 -179.8956 0.1021 0.1315 179.9692 -179.1269 0.7108 -0.1705 179.9921 179.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.0219999999997 AuxInfo=1/0/N:15,10,22,21,18,17,19,14,12,16,20,11,7,4,13,8,6,9,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40BrBrC3C3C3C3C3C3C3CCC3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s9;s8;s7;s9;s12;s14s17;s13;s2s13;s16;s19s21;s10;s10;s10;s11;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.490174 0.000000 3.691312 3.936261 0.000000 4.855874 4.816005 1.380885 0.000000 2.860669 3.915452 1.437490 2.453656 0.000000 5.345102 5.571928 2.439516 1.441461 2.834330 0.000000 3.581697 4.790782 2.447615 2.846738 1.385713 2.474411 0.000000 4.816451 5.558210 2.823614 2.471283 2.444788 1.418452 1.440913 0.000000 3.830246 3.701744 1.484860 2.490689 2.508781 3.811549 3.785623 4.308008 0.000000 5.978774 5.480389 2.508529 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21282 0.77146 1.35132 1.31210 0.99567 0.54853 0.50426 0.23189 0.03391 0.02950 0.02418 1.21328 0.77167 1.35931 1.02270 1.27826 0.54795 0.25023 0.48194 0.03117 0.02562 0.02224 1.17428 0.81363 0.74612 0.47947 0.90974 0.92596 0.79250 -0.09810 0.01479 0.23547 1.17432 0.81370 0.74949 0.41242 0.91763 0.91324 0.77525 -0.09131 -0.00113 0.22823 1.17431 0.81368 0.74835 0.40531 0.91985 0.89566 0.80034 -0.16655 -0.11128 0.23657 1.17430 0.81371 0.75089 0.46225 0.92386 0.92309 0.78011 -0.06552 -0.23817 0.20351 1.17434 0.81371 0.75363 0.40991 0.92936 0.90757 0.76199 0.01459 -0.10101 0.19734 1.17430 0.81370 0.75105 0.47493 0.92479 0.92306 0.78015 -0.07566 -0.22946 0.21454 1.17431 0.81366 0.74742 0.50375 0.91289 0.77993 0.92623 -0.11153 0.22196 -0.12572 1.17413 0.81423 0.71961 0.73699 0.94298 0.88915 0.92415 0.27874 0.17703 0.21076 1.17435 0.81399 0.71150 0.98782 0.95819 0.92126 0.74809 0.27998 0.23218 0.14436 1.17433 0.81394 0.75149 0.54605 0.93267 0.94033 0.76253 0.03634 0.19263 0.25503 1.17434 0.81377 0.75120 0.39643 0.92192 0.79552 0.89283 -0.13879 0.21635 -0.17983 1.17434 0.81393 0.75239 0.53086 0.92103 0.95142 0.75909 0.07351 0.19280 0.24303 1.17412 0.81424 0.71873 0.74254 0.93602 0.88999 0.93203 0.23013 0.16275 0.22693 1.17437 0.81390 0.75426 0.54258 0.92794 0.76372 0.93514 0.07965 0.22074 0.16814 1.17438 0.81407 0.75400 0.53049 0.94165 0.92750 0.75472 0.05223 0.07357 0.23866 1.17437 0.81408 0.75290 0.53310 0.94819 0.91918 0.75927 0.15237 -0.01489 0.24266 1.17436 0.81398 0.75357 0.53986 0.92088 0.76505 0.94023 0.07734 0.23645 0.11662 1.17435 0.81403 0.71178 0.97959 0.97454 0.76964 0.88649 0.33378 0.14940 0.15121 1.17439 0.81409 0.75629 0.52362 0.92371 0.75665 0.94032 0.01535 0.22266 0.10892 1.17438 0.81411 0.75466 0.53207 0.94204 0.76421 0.91805 0.14316 0.23250 -0.03020 0.51203 0.25677 0.51048 0.24850 0.51175 0.22273 0.50525 0.16536 0.50954 0.19573 0.52101 0.21952 0.51970 0.26039 0.51111 0.25393 0.50633 0.23740 0.51676 0.25555 0.51594 0.21061 0.51942 0.24768 0.51929 0.24662 0.51843 0.23580 0.50926 0.19835 0.50635 0.18148 0.51838 0.24485 0.51866 0.24783 0.7373 2.7722 0.2347 2.8782 -132.8514 -144.4751 -154.3349 -7.5114 2.2443 -1.4215 11.0357 -0.5879 -10.4478 -7.5114 2.2443 -1.4215 100.2313 133.5558 -72.9370 66.4762 63.4352 -20.7121 14.4359 56.5305 9.5104 -5.5874 -5418.0738 -2691.0548 -1955.4056 -211.2062 204.9460 -119.0052 -172.5195 209.0168 -68.5498 -1431.9828 -1367.0603 -764.6088 -23.6517 7.5786 -88.4611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.0219999999997 AuxInfo=1/0/N:15,10,22,21,18,17,19,14,12,16,20,11,7,4,13,8,6,9,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40BrBrC3C3C3C3C3C3C3CCC3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s9;s8;s7;s9;s12;s14s17;s13;s2s13;s16;s19s21;s10;s10;s10;s11;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.773658 0.000000 3.868212 4.046674 0.000000 5.059089 4.892968 1.405810 0.000000 2.990113 4.070508 1.453627 2.487476 0.000000 5.523918 5.630399 2.459500 1.446278 2.856838 0.000000 3.691894 4.937518 2.489760 2.895821 1.411126 2.505804 0.000000 4.953445 5.647429 2.856342 2.507078 2.461981 1.448009 1.444452 0.000000 4.031568 3.821019 1.508054 2.525422 2.551992 3.848610 3.853918 4.364063 0.000000 6.214389 5.544102 2.554002 1.520464 3.892769 2.560776 4.416046 3.892778 2.957306 0.000000 2.084043 3.829175 2.534592 3.834708 1.497829 4.353508 2.531425 3.847021 2.896146 5.087164 0.000000 6.893766 6.747390 3.780871 2.511246 4.291276 1.434943 3.804720 2.479804 5.036452 2.937948 5.788102 0.000000 5.059135 2.979379 2.566807 3.375524 3.503996 4.686825 4.772036 5.257643 1.430979 3.510761 3.638036 5.766908 0.000000 5.993366 6.773704 4.291921 3.806294 3.786189 2.479156 2.512192 1.436253 5.799828 5.039276 5.042498 2.822421 6.658152 0.000000 3.751475 5.641743 3.897489 4.414555 2.562961 3.886917 1.519401 2.553156 5.113847 5.934348 2.986119 5.031924 5.978415 2.930118 0.000000 3.795538 5.002233 2.527869 3.436335 3.353950 4.721995 4.639409 5.211236 1.418017 3.672575 3.424910 5.857146 2.452671 6.619520 5.779091 0.000000 7.640977 7.684847 4.929147 3.793090 5.137766 2.469732 4.303077 2.858631 6.291235 4.334266 6.609604 1.396932 7.037101 2.444769 5.212782 7.107745 0.000000 7.247230 7.695760 5.136444 4.304137 4.932917 2.857868 3.793164 2.471046 6.615343 5.221458 6.293076 2.445644 7.424048 1.396289 4.325626 7.438683 1.427326 0.000000 5.730406 3.715099 3.858523 4.654718 4.754890 6.028819 6.091636 6.637237 2.462848 4.528985 4.616017 7.055720 1.420841 8.051129 7.230150 2.813347 8.367508 8.809948 0.000000 5.872444 2.078795 3.002917 3.533527 3.764631 4.589307 4.774381 5.118289 2.553091 3.744467 4.066680 5.556368 1.496112 6.393129 5.940405 3.837286 6.722497 7.088008 2.515268 0.000000 4.662222 5.467870 3.836001 4.700294 4.647106 6.055245 5.987743 6.598939 2.465365 4.657956 4.453283 7.127831 2.839286 8.016411 7.065109 1.412313 8.424086 8.818954 2.438795 4.334943 0.000000 5.570796 4.928685 4.360310 5.203034 5.228581 6.614832 6.612335 7.216183 2.852646 5.024335 4.967932 7.655823 2.464478 8.652087 7.710237 2.447530 8.988594 9.434530 1.409268 3.820418 1.414235 0.000000 7.101565 5.576207 3.281752 2.186223 4.540471 2.891836 4.938289 4.261832 3.698768 1.107335 5.758938 2.931053 3.904426 5.261913 6.436222 4.595602 4.253375 5.267482 4.916008 3.748381 5.480395 5.619949 0.000000 6.630778 6.622554 3.295761 2.178781 4.537678 2.858383 4.910460 4.226219 3.742306 1.106372 5.778492 2.889206 4.469674 5.220261 6.391623 4.146407 4.208856 5.222833 5.377317 4.835917 5.115824 5.663744 1.778538 0.000000 6.118756 5.326456 2.667442 2.180810 4.117790 3.486097 4.936635 4.686126 2.459054 1.099916 5.059459 4.026332 2.854768 5.944764 6.435201 3.017291 5.423153 6.251781 3.638012 3.391169 3.772418 4.039998 1.783670 1.779015 0.000000 2.554490 3.285401 2.662739 4.058275 2.182102 4.870116 3.446006 4.627338 2.433224 5.074524 1.095805 6.283032 2.898618 5.916359 4.050135 2.936957 7.249452 7.091602 3.682000 3.497114 3.717243 4.040811 5.723835 5.853506 4.824318 0.000000 2.554866 3.835499 3.422730 4.620391 2.194075 4.921171 2.762922 4.165588 3.879951 5.949473 1.096793 6.327238 4.410978 5.163803 2.712185 4.494708 6.991813 6.490176 5.376700 4.571272 5.446260 5.837625 6.514052 6.679496 5.996509 1.800440 0.000000 7.514421 7.058705 4.133361 2.736831 4.938053 2.189532 4.689760 3.471557 5.156166 2.547496 6.407568 1.093750 5.779803 3.916105 6.013170 5.921770 2.154155 3.433970 6.959251 5.605113 7.076249 7.537364 2.351456 2.315575 3.630637 6.757108 7.045495 0.000000 5.991010 7.102836 4.941106 4.692165 4.141300 3.471354 2.739860 2.190953 6.424835 6.020541 5.170484 3.915921 7.284660 1.093580 2.541779 7.208882 3.432436 2.152410 8.667730 7.011517 8.601092 9.255521 6.278798 6.238763 6.865914 6.142407 5.090888 5.009549 0.000000 4.702523 5.629539 4.527678 4.938013 3.263497 4.276070 2.180786 2.909671 5.762945 6.436543 3.668624 5.288621 6.440447 2.970790 1.107150 6.595456 5.305831 4.297491 7.731182 6.150928 7.857535 8.364633 6.774701 6.966725 6.996023 4.649488 3.168940 6.302957 2.397458 0.000000 3.039081 5.523902 4.147734 4.953576 2.700960 4.692142 2.192671 3.485730 5.117463 6.452714 2.530651 5.945259 5.951327 4.016315 1.098520 5.648879 6.245051 5.411498 7.077814 6.044007 6.825484 7.468093 7.032875 6.961250 6.794399 3.589913 2.046763 6.868313 3.616091 1.785308 0.000000 4.109480 6.717637 4.546608 4.894100 3.320647 4.185840 2.173053 2.812975 5.813960 6.378631 3.819889 5.164185 6.819313 2.820448 1.105652 6.323972 5.152762 4.134125 8.061198 6.877567 7.646493 8.430542 6.934117 6.664477 6.954521 4.909238 3.650921 6.185262 2.247198 1.781020 1.765610 0.000000 3.383449 5.798331 2.712047 3.502358 3.327779 4.595728 4.438670 4.984640 2.169806 3.882842 3.496531 5.709298 3.441801 6.317181 5.501551 1.094814 6.873350 7.137713 3.908128 4.718536 2.176772 3.439574 4.925786 4.119134 3.437789 3.306568 4.584539 5.848031 6.870003 6.432367 5.388239 5.872358 0.000000 8.700537 8.592903 5.902849 4.674954 6.207825 3.461344 5.398627 3.954178 7.199143 4.955436 7.688010 2.165494 7.892642 3.434231 6.277303 7.991070 1.095560 2.189721 9.185227 7.540253 9.266701 9.808694 4.737553 4.694300 6.054350 8.297565 8.081391 2.481594 4.331575 6.325018 7.321744 6.164509 7.758980 0.000000 8.084430 8.609231 6.206697 5.399564 5.907152 3.953298 4.675325 3.462558 7.694537 6.286031 7.203866 3.435048 8.494717 2.164949 4.946834 8.506020 2.189778 1.095446 9.887926 8.108705 9.893752 10.521555 6.283078 6.238062 7.329651 8.052973 7.305469 4.333300 2.479427 4.786902 6.038317 4.616287 8.169562 2.518609 0.000000 6.649283 3.690420 4.738341 5.457294 5.589944 6.788029 6.882913 7.406250 3.451970 5.250291 5.406408 7.751848 2.174966 8.786541 7.986442 3.910094 9.048274 9.514052 1.096821 2.702507 3.434485 2.175327 5.447323 6.149971 4.378615 4.436320 6.038076 7.612236 9.398032 8.381043 7.830837 8.881122 5.004838 9.830411 10.577422 0.000000 6.913252 2.547095 4.017129 4.364904 4.857058 5.417077 5.826381 6.063651 3.442404 4.269479 5.137562 6.216357 2.179805 7.286575 6.994781 4.601095 7.389701 7.867946 2.688079 1.098836 4.859147 4.077395 4.065660 5.341837 3.825700 4.497188 5.604042 6.121062 7.944214 7.141436 7.113796 7.938089 5.556775 8.114121 8.871335 2.460617 0.000000 5.938244 2.552609 2.618616 2.822461 3.391987 3.685420 4.153426 4.267067 2.732389 3.160968 4.059402 4.573385 2.186938 5.469587 5.397920 4.129431 5.689855 6.076020 3.432216 1.097619 4.900319 4.624926 3.036800 4.261814 3.131856 3.773629 4.536780 4.670791 6.147065 5.543615 5.688265 6.289469 4.835376 6.494523 7.084166 3.738036 1.817506 0.000000 4.945389 6.503631 4.702347 5.521484 5.424394 6.824943 6.716376 7.341389 3.452466 5.441294 5.158212 7.862739 3.934642 8.726055 7.717782 2.174970 9.135752 9.524229 3.434548 5.430335 1.095396 2.182063 6.328299 5.731795 4.570431 4.489893 6.149416 7.795579 9.285308 8.586783 7.421205 8.200445 2.503105 9.959664 10.582499 4.344140 5.934685 5.977487 0.000000 6.406642 5.685230 5.455547 6.272153 6.297575 7.693643 7.689826 8.311370 3.947908 5.991668 5.938220 8.700465 3.455051 9.747289 8.749814 3.442134 10.046949 10.521706 2.176642 4.691312 2.182726 1.095264 6.540212 6.583494 4.958671 4.964768 6.760678 8.528645 10.345632 9.402261 8.453406 9.471855 4.347401 10.843065 11.610281 2.507429 4.771365 5.572038 2.519457 0.000000 0.2012368 0.1503652 0.1247771 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 13861 NPrTT= 69121 LenC2= 12689 LenP2D= 40865. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 258 RedAO= T EigKep= 1.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -798.307017812568 -798.423774079415 -0.116756266847 -798.630627808498 -0.206853729083 -798.632421456184 -0.001793647686 -798.636261751923 -0.003840295740 -798.636510445905 -0.000248693982 -798.636564101281 -0.000053655376 -798.636566654292 -0.000002553012 -798.636566843977 -0.000000189685 -798.636566868258 -0.000000024281 -798.636566872764 -0.000000004506 -798.636566873485 -0.000000000721 -798.636566873615 -0.000000000130 -798.636566873601 0.000000000014 -798.636566874 14 7.776346501513e+02 -5.172586796719e+03 1.931382210894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221418 IEndB= 221418 NGot= 402653184 MDV= 402515229 LenX= 402515229 LenY= 402448224 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. 2.90083652e-01 1.09067425e+00 9.23292342e-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 39 40 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004763375 -0.011512014 -0.019036455 -0.000682908 -0.017749184 0.014214985 -0.004337540 -0.009339569 0.001001490 0.011269801 0.007265054 -0.000250079 -0.009010879 0.005344445 0.001645960 -0.006025449 0.013077668 -0.000937537 0.015701080 0.001127092 0.002276317 0.004004970 -0.014993180 0.000697015 0.004972725 -0.000383668 -0.001764020 -0.006690738 0.009705777 -0.002078110 -0.006380916 0.000053378 0.023282098 -0.017113728 0.005111910 -0.001279065 -0.000858383 0.003424901 0.003687100 -0.009175889 -0.015725602 0.000096584 0.005579748 -0.011801196 -0.001524985 0.003855838 -0.001457249 -0.006710179 0.016228127 -0.000464265 0.000881777 0.012584382 0.010283519 0.000250444 -0.003825711 0.002135034 0.004973179 0.009833889 0.022738183 -0.000223309 -0.005293625 0.000046368 -0.009845096 -0.011469939 0.001515279 -0.000588444 0.002636444 0.004208322 0.003152248 0.002735474 0.003238076 -0.002301288 -0.000892913 -0.002218129 0.000237520 0.006188028 -0.000903492 -0.005033230 0.000345562 0.001063137 -0.004761849 -0.000540083 0.002984297 -0.000144463 0.003872942 0.003444205 0.000068439 -0.001727824 -0.003138061 0.002860258 -0.001736952 -0.002177045 -0.000812252 -0.002826965 -0.001596909 0.000274686 0.001236847 0.000200030 -0.001233487 0.002361465 0.004222383 -0.000078832 0.004388589 -0.001921715 0.000355167 -0.002019167 0.000954129 0.004122967 -0.001472859 -0.003796394 -0.000790639 -0.004497911 -0.003665524 -0.000363047 -0.001918783 -0.000130809 -0.003898675 -0.004533375 0.000830818 -0.000423193 0.023282098 0.006855932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.650014464960 -798.650025892478 -0.000011427519 -798.650025830096 0.000000062382 -798.650025949006 -0.000000118910 -798.650025960289 -0.000000011283 -798.650025961906 -0.000000001616 -798.650025962040 -0.000000000135 -798.650025962122 -0.000000000082 -798.650025962071 0.000000000051 -798.650025962 9 7.766790450049e+02 -5.124013542454e+03 1.907553987673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221418 IEndB= 221418 NGot= 402653184 MDV= 402515229 LenX= 402515229 LenY= 402448224 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 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 -9.957785 -9.946410 -9.934831 -9.932017 -9.927032 -9.926395 -9.925525 -9.924757 -9.922483 -9.921503 -9.921251 -9.920001 -9.919515 -9.916049 -9.914155 -9.913285 -9.911487 -9.911344 -9.897530 -9.895435 -0.813539 -0.796815 -0.766134 -0.745705 -0.741660 -0.724541 -0.704726 -0.695253 -0.678934 -0.666785 -0.658837 -0.625433 -0.619474 -0.595392 -0.577803 -0.551117 -0.544512 -0.532037 -0.511456 -0.476630 -0.473297 -0.449647 -0.440346 -0.436661 -0.422312 -0.407111 -0.397416 -0.391773 -0.386751 -0.386164 -0.384144 -0.377520 -0.375039 -0.367037 -0.365208 -0.361167 -0.348366 -0.344575 -0.337562 -0.335602 -0.332284 -0.323913 -0.321617 -0.316824 -0.298235 -0.290486 -0.282708 -0.250278 -0.246130 -0.241470 -0.236958 -0.233661 -0.232841 -0.228579 -0.222941 -0.196511 -0.090722 -0.086562 -0.066362 -0.051671 -0.030273 -0.024368 -0.007963 0.028958 0.037270 0.041470 0.048731 0.055451 0.058147 0.066262 0.085676 0.090351 0.095639 0.098624 0.107548 0.116929 0.119822 0.124917 0.132025 0.132985 0.137680 0.139939 0.141524 0.143379 0.146828 0.154839 0.157292 0.157899 0.165379 0.171414 0.174635 0.179716 0.186359 0.195768 0.204942 0.213164 0.215261 0.221888 0.229859 0.234178 0.239021 0.245771 0.256259 0.263365 0.264383 0.269341 0.277465 0.282522 0.289174 0.292049 0.295097 0.303746 0.309410 0.315121 0.324527 0.330670 0.334555 0.339337 0.345715 0.349431 0.354236 0.358672 0.363927 0.369729 0.372493 0.375207 0.380103 0.382925 0.388062 0.393853 0.399688 0.400613 0.404048 0.408026 0.413640 0.415921 0.417699 0.428857 0.432429 0.439018 0.447013 0.448771 0.462397 0.464628 0.474994 0.479231 0.486934 0.488176 0.493446 0.506192 0.507117 0.512753 0.527725 0.534724 0.539250 0.558525 0.570509 0.575117 0.582437 0.600558 0.604646 0.612640 0.620310 0.630813 0.637637 0.644397 0.654830 0.664581 0.672478 0.687346 0.697587 0.738827 0.747231 0.766992 0.804503 0.820241 0.870000 0.886108 0.911528 0.914670 0.924130 0.935352 0.945987 0.966610 0.968857 0.981922 0.988810 0.995800 1.010716 1.017652 1.038567 1.072135 1.084764 1.099314 1.121128 1.128084 1.133078 1.145967 1.161427 1.170417 1.181934 1.194160 1.202318 1.222269 1.231196 1.243672 1.251535 1.266776 1.271292 1.313195 1.322683 1.367303 1.397563 1.408741 1.483676 1.493307 6.711801 6.916046 22.278933 22.419262 22.489524 22.552184 22.566519 22.571085 22.589257 22.602135 22.624590 22.628690 22.643536 22.654160 22.669218 22.688252 22.693517 22.717417 22.764676 22.770244 22.785085 22.870198 15.957049 15.956684 15.954208 15.953323 15.954076 15.954198 15.953016 15.954153 15.952885 15.952800 15.954492 15.955456 15.955878 15.953993 15.955210 15.955254 15.953798 15.954052 15.955202 15.955092 1.441297 1.459660 1.419599 1.001305 1.347029 1.122129 1.439120 1.288021 1.435294 1.631731 1.402158 1.419048 1.389057 1.490271 1.485541 1.433244 1.482410 1.509177 1.372814 1.082058 1.189861 1.375742 1.171820 1.223325 1.239909 1.295346 1.129558 1.116274 1.171539 1.165756 1.256161 1.003793 1.198564 1.202968 1.240814 1.202760 1.014482 1.165947 1.161828 1.072132 1.219970 1.374968 1.069163 1.320663 1.519864 1.527543 1.079131 1.123891 0.873862 0.867476 0.890269 0.909738 0.934125 0.930907 1.124352 1.233233 1.301890 1.348384 1.421528 1.425824 1.427633 1.359902 1.479907 0.733575 0.355150 0.818779 0.616107 0.442129 0.499509 0.691509 1.141766 1.352669 1.167603 1.148364 1.092580 1.172363 1.227968 1.481579 1.080721 1.075526 1.153450 1.200730 1.129948 1.235773 1.124266 1.200251 1.121021 1.159860 1.004220 1.211815 1.211588 1.206784 1.226499 1.538858 1.098433 1.167792 1.157890 1.113262 1.363515 1.141651 1.171466 1.500039 1.367190 1.373200 1.542292 1.348000 1.411254 1.366033 1.572487 1.385588 1.435000 1.378421 1.844777 1.632647 1.771500 1.467439 1.546327 1.793351 1.632433 1.665840 1.747604 1.841718 1.848480 1.718005 2.104694 1.704742 1.528021 2.148303 1.819556 1.811285 1.659453 1.677585 1.827119 1.720865 2.017854 1.865062 1.658504 1.814950 1.828183 1.870123 1.797514 1.588336 1.813982 1.691741 1.962867 2.131143 2.257378 1.534826 1.513015 1.781590 1.645653 1.604589 1.748632 1.813958 2.186195 1.966592 2.138254 2.078725 2.055776 1.891884 2.052880 3.101304 2.152804 2.971513 2.044969 1.898814 2.014966 2.078827 2.818129 2.362958 3.073175 2.436666 2.221985 2.500336 2.292095 2.341818 2.511774 2.629251 2.975629 3.028154 2.777331 2.985806 2.798648 2.716978 2.945902 2.995945 2.984014 3.014898 2.971932 2.847415 2.733993 2.782485 2.627148 2.606035 2.745002 2.771726 2.656158 2.784536 2.780864 2.757391 2.969650 2.665608 2.797806 2.801131 2.827396 2.985950 2.939145 2.966293 2.802689 2.753601 2.850843 3.188244 2.780138 2.921543 2.883727 2.951816 3.182723 3.235777 57.408127 57.407044 57.409950 57.411279 57.400149 57.404146 57.403201 57.397863 57.398028 57.400319 57.400842 57.398535 57.397233 57.399527 57.401021 57.401485 57.397392 57.385533 57.389470 57.394219 7.766790450049D+02 PT12581.500S 2018-03-16T14:57:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br Br C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.015622 -0.004369 0.006122 0.108149 0.283760 0.271980 0.138567 0.248624 0.157087 -0.867769 -0.971722 -0.405344 0.356258 -0.412406 -0.827475 -0.380429 -0.261273 -0.281216 -0.338361 -0.944801 -0.236000 -0.244988 0.231201 0.241019 0.265516 0.329386 0.294730 0.259470 0.219917 0.234964 0.256277 0.227692 0.273457 0.232893 0.234090 0.245772 0.292390 0.312173 0.236768 0.233515 0.00000 -9.92640 -9.92552 -9.92476 -9.92248 -9.92150 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4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21459 0.76892 1.34672 1.28030 1.01664 0.56253 0.50323 0.28104 0.03526 0.03209 0.02534 1.21509 0.76988 1.35488 1.04039 1.24804 0.56308 0.29871 0.48196 0.03369 0.02511 0.02476 1.17434 0.81370 0.74425 0.50845 0.89503 0.91434 0.78823 -0.10373 0.00924 0.24438 1.17438 0.81373 0.74795 0.45392 0.90952 0.90208 0.76751 -0.07650 -0.00855 0.23152 1.17437 0.81375 0.74767 0.44818 0.91021 0.88711 0.79252 -0.15924 -0.10955 0.23601 1.17434 0.81374 0.75029 0.48008 0.91884 0.91524 0.77484 -0.07208 -0.24227 0.20686 1.17439 0.81375 0.75237 0.44901 0.91846 0.90120 0.75100 0.03016 -0.13625 0.20526 1.17433 0.81373 0.74963 0.49718 0.91927 0.91355 0.77960 -0.08917 -0.22410 0.20775 1.17436 0.81371 0.74586 0.53174 0.90060 0.77391 0.91640 -0.11665 0.23083 -0.11895 1.17416 0.81425 0.71882 0.74676 0.94088 0.87730 0.92047 0.27236 0.17666 0.21075 1.17444 0.81397 0.72087 0.95129 0.96023 0.91251 0.71750 0.29133 0.24162 0.17157 1.17436 0.81397 0.75089 0.56524 0.92367 0.93688 0.75797 0.04476 0.18407 0.25892 1.17438 0.81382 0.75062 0.42888 0.91288 0.79217 0.88486 -0.15274 0.20172 -0.17567 1.17436 0.81396 0.75155 0.56377 0.91481 0.94790 0.75438 0.05002 0.17129 0.25631 1.17416 0.81426 0.71889 0.75477 0.93677 0.88057 0.92449 0.26969 0.16849 0.21599 1.17440 0.81393 0.75399 0.55788 0.91867 0.76176 0.92918 0.07415 0.21794 0.16163 1.17441 0.81409 0.75412 0.54060 0.93101 0.92468 0.74978 0.05745 0.06860 0.24126 1.17440 0.81410 0.75347 0.54216 0.94130 0.91335 0.75275 0.14953 -0.02314 0.24293 1.17440 0.81400 0.75391 0.55612 0.91098 0.76146 0.93396 0.07931 0.24041 0.11848 1.17444 0.81401 0.71991 0.95692 0.97738 0.74074 0.87451 0.31987 0.17986 0.14884 1.17442 0.81412 0.75688 0.53453 0.91382 0.75198 0.93448 0.02054 0.22182 0.10762 1.17441 0.81414 0.75469 0.54492 0.93578 0.76210 0.90883 0.13974 0.23112 -0.02352 0.50831 0.26225 0.50799 0.25299 0.51117 0.22562 0.51031 0.16311 0.51203 0.18812 0.51881 0.22600 0.51857 0.22708 0.50701 0.25530 0.51305 0.22041 0.50753 0.25121 0.51378 0.21946 0.51605 0.25440 0.51601 0.25392 0.51498 0.24431 0.51089 0.19942 0.50955 0.18000 0.51503 0.24985 0.51517 0.25227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br Br C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066681 -0.055574 0.011762 0.084463 0.258975 0.280140 0.140656 0.258234 0.148186 -0.852418 -0.955342 -0.410737 0.369093 -0.398364 -0.858076 -0.363524 -0.256006 -0.260862 -0.343043 -0.906485 -0.230219 -0.242213 0.229444 0.239020 0.263209 0.326581 0.299851 0.255185 0.254352 0.237687 0.266541 0.241256 0.266767 0.229545 0.230070 0.240709 0.289686 0.310449 0.235119 0.232564 0.00000 4.09263174e-01 1.36787790e+00 3.58790971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0402 3.4768 0.0912 3.6302 -130.2849 -145.8273 -157.3198 -9.2422 3.5273 -1.8504 14.1924 -1.3500 -12.8424 -9.2422 3.5273 -1.8504 101.5906 149.2693 -80.7922 71.3139 69.4957 -23.7634 18.8062 63.1786 13.4130 -5.9837 -5483.7428 -2878.5520 -2105.0269 -217.7061 215.5499 -105.6124 -230.7594 208.5133 -121.6655 -1471.4924 -1409.7758 -822.5308 -31.7028 0.1612 -91.6713 0 -798.650026 3.747E-9 1.258E-5 10.5517137,-1.003677,-9.5480367,-6.8713547,2.6224702,-1.3757202 C01 [X(C20H18Br2)] 0.4092632 1.3678779 0.0358791 @ -0.000008709 -0.000009179 -0.000000856 0.000003726 0.000017842 -0.000003165 0.000016941 0.000004005 -0.000007782 -0.000005371 0.000020209 0.000000371 -0.000027770 -0.000008542 0.000002020 0.000005070 -0.000036984 0.000013178 0.000040778 -0.000001487 -0.000022808 -0.000039396 0.000026171 -0.000000025 -0.000006929 0.000004082 -0.000002933 0.000001386 -0.000004631 0.000011476 -0.000003255 0.000012658 0.000018322 0.000012360 0.000012820 -0.000005233 0.000002421 0.000005472 -0.000000451 0.000025584 -0.000019135 -0.000001262 -0.000006778 -0.000008098 0.000025531 -0.000011551 0.000011030 -0.000001418 -0.000021389 0.000017992 -0.000006344 -0.000005243 -0.000035147 -0.000006095 -0.000008734 -0.000005592 -0.000001580 0.000006207 -0.000026612 0.000030506 0.000010276 -0.000001542 -0.000006589 -0.000006399 0.000005379 0.000019462 0.000010886 0.000004514 -0.000004630 0.000000948 0.000003802 -0.000012624 -0.000005820 -0.000003465 0.000009939 0.000001254 0.000002062 -0.000003659 -0.000008277 0.000002385 -0.000012549 -0.000005985 -0.000001669 -0.000004971 -0.000014364 -0.000012897 -0.000008279 0.000009557 -0.000007371 0.000003303 0.000006718 0.000002908 -0.000011129 0.000011014 0.000013758 -0.000021417 -0.000000405 0.000002751 0.000001535 0.000012202 -0.000005440 -0.000005838 0.000006541 0.000007803 -0.000005443 0.000002956 0.000001723 0.000012920 0.000006501 0.000006979 0.000002582 0.000002727 -0.000006142 -0.000005282 -0.000005706 0.000003774 0.000003580 -0.000003974 0.000003815 0.000007635 400.0219999999997 AuxInfo=1/0/N:15,10,22,21,18,17,19,14,12,16,20,11,7,4,13,8,6,9,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40BrBrC3C3C3C3C3C3C3CCC3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s9;s8;s7;s9;s12;s14s17;s13;s2s13;s16;s19s21;s10;s10;s10;s11;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000270791 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18Br2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.0219999999997 0 1 AuxInfo=1/0/N:15,10,22,21,18,17,19,14,12,16,20,11,7,4,13,8,6,9,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40BrBrC3C3C3C3C3C3C3CCC3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s9;s8;s7;s9;s12;s14s17;s13;s2s13;s16;s19s21;s10;s10;s10;s11;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2156.inp" -scrdir="/scratch/" chk=000270791-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270791 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000200 0.000052 0.107536 0.019419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.617706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.1304792483 258 590 258 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.0219999999997 AuxInfo=1/0/N:15,10,22,21,18,17,19,14,12,16,20,11,7,4,13,8,6,9,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40BrBrC3C3C3C3C3C3C3CCC3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s9;s8;s7;s9;s12;s14s17;s13;s2s13;s16;s19s21;s10;s10;s10;s11;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.773658 0.000000 3.868212 4.046674 0.000000 5.059089 4.892968 1.405810 0.000000 2.990113 4.070508 1.453628 2.487477 0.000000 5.523918 5.630399 2.459500 1.446279 2.856838 0.000000 3.691895 4.937519 2.489761 2.895821 1.411127 2.505803 0.000000 4.953445 5.647429 2.856342 2.507078 2.461982 1.448009 1.444452 0.000000 4.031568 3.821019 1.508054 2.525422 2.551993 3.848611 3.853918 4.364063 0.000000 6.214389 5.544102 2.554002 1.520465 3.892770 2.560776 4.416047 3.892778 2.957307 0.000000 2.084042 3.829176 2.534592 3.834708 1.497829 4.353508 2.531425 3.847020 2.896146 5.087164 0.000000 6.893765 6.747390 3.780871 2.511245 4.291275 1.434942 3.804719 2.479803 5.036452 2.937948 5.788101 0.000000 5.059134 2.979380 2.566806 3.375524 3.503995 4.686824 4.772036 5.257643 1.430978 3.510761 3.638036 5.766907 0.000000 5.993365 6.773704 4.291921 3.806295 3.786190 2.479156 2.512192 1.436253 5.799829 5.039277 5.042497 2.822421 6.658152 0.000000 3.751475 5.641743 3.897490 4.414555 2.562962 3.886917 1.519401 2.553156 5.113847 5.934349 2.986119 5.031923 5.978415 2.930117 0.000000 3.795538 5.002233 2.527869 3.436335 3.353950 4.721995 4.639409 5.211236 1.418017 3.672575 3.424910 5.857146 2.452670 6.619520 5.779092 0.000000 7.640977 7.684848 4.929147 3.793090 5.137766 2.469732 4.303076 2.858631 6.291235 4.334266 6.609604 1.396932 7.037101 2.444769 5.212782 7.107745 0.000000 7.247230 7.695760 5.136445 4.304138 4.932917 2.857869 3.793164 2.471046 6.615343 5.221458 6.293075 2.445644 7.424048 1.396289 4.325625 7.438683 1.427327 0.000000 5.730405 3.715099 3.858522 4.654718 4.754889 6.028819 6.091636 6.637237 2.462847 4.528985 4.616017 7.055719 1.420841 8.051129 7.230150 2.813347 8.367507 8.809948 0.000000 5.872444 2.078794 3.002917 3.533528 3.764631 4.589308 4.774382 5.118289 2.553091 3.744468 4.066680 5.556368 1.496112 6.393129 5.940405 3.837286 6.722497 7.088008 2.515268 0.000000 4.662222 5.467870 3.836001 4.700294 4.647106 6.055245 5.987744 6.598940 2.465365 4.657956 4.453283 7.127831 2.839286 8.016412 7.065110 1.412314 8.424086 8.818955 2.438794 4.334943 0.000000 5.570796 4.928686 4.360310 5.203034 5.228581 6.614832 6.612335 7.216183 2.852645 5.024336 4.967933 7.655823 2.464478 8.652087 7.710238 2.447530 8.988593 9.434531 1.409268 3.820418 1.414235 0.000000 7.101564 5.576207 3.281752 2.186222 4.540471 2.891836 4.938289 4.261832 3.698768 1.107334 5.758938 2.931054 3.904425 5.261914 6.436222 4.595601 4.253375 5.267483 4.916007 3.748382 5.480395 5.619949 0.000000 6.630777 6.622554 3.295760 2.178781 4.537678 2.858382 4.910459 4.226218 3.742305 1.106371 5.778491 2.889206 4.469673 5.220262 6.391623 4.146406 4.208856 5.222833 5.377317 4.835917 5.115823 5.663743 1.778537 0.000000 6.118756 5.326456 2.667442 2.180810 4.117790 3.486097 4.936635 4.686126 2.459054 1.099917 5.059459 4.026332 2.854768 5.944764 6.435202 3.017291 5.423152 6.251781 3.638012 3.391170 3.772418 4.039998 1.783669 1.779014 0.000000 2.554490 3.285401 2.662740 4.058275 2.182102 4.870117 3.446006 4.627338 2.433224 5.074525 1.095805 6.283032 2.898618 5.916359 4.050135 2.936957 7.249452 7.091602 3.682000 3.497114 3.717244 4.040812 5.723836 5.853506 4.824319 0.000000 2.554866 3.835500 3.422731 4.620392 2.194075 4.921172 2.762923 4.165589 3.879951 5.949474 1.096793 6.327238 4.410977 5.163803 2.712186 4.494708 6.991814 6.490177 5.376699 4.571272 5.446260 5.837625 6.514053 6.679495 5.996509 1.800440 0.000000 7.514421 7.058705 4.133361 2.736831 4.938053 2.189532 4.689759 3.471557 5.156166 2.547496 6.407568 1.093750 5.779802 3.916105 6.013170 5.921770 2.154154 3.433971 6.959251 5.605113 7.076250 7.537364 2.351457 2.315575 3.630637 6.757108 7.045496 0.000000 5.991010 7.102836 4.941107 4.692166 4.141301 3.471354 2.739860 2.190954 6.424836 6.020542 5.170484 3.915921 7.284659 1.093580 2.541779 7.208882 3.432436 2.152409 8.667730 7.011517 8.601093 9.255521 6.278798 6.238763 6.865915 6.142408 5.090889 5.009549 0.000000 4.702523 5.629539 4.527678 4.938014 3.263497 4.276071 2.180787 2.909672 5.762945 6.436543 3.668624 5.288621 6.440447 2.970790 1.107150 6.595456 5.305831 4.297491 7.731182 6.150928 7.857535 8.364633 6.774701 6.966725 6.996024 4.649488 3.168941 6.302957 2.397458 0.000000 3.039081 5.523902 4.147734 4.953576 2.700960 4.692143 2.192671 3.485730 5.117463 6.452714 2.530650 5.945258 5.951326 4.016314 1.098520 5.648879 6.245051 5.411498 7.077813 6.044007 6.825484 7.468093 7.032875 6.961250 6.794399 3.589913 2.046764 6.868312 3.616092 1.785308 0.000000 4.109480 6.717637 4.546608 4.894099 3.320647 4.185840 2.173052 2.812975 5.813960 6.378630 3.819888 5.164185 6.819312 2.820447 1.105652 6.323971 5.152762 4.134125 8.061198 6.877567 7.646493 8.430542 6.934116 6.664477 6.954521 4.909238 3.650922 6.185262 2.247198 1.781021 1.765609 0.000000 3.383448 5.798332 2.712047 3.502358 3.327779 4.595728 4.438671 4.984640 2.169807 3.882843 3.496531 5.709298 3.441801 6.317182 5.501551 1.094814 6.873350 7.137714 3.908128 4.718536 2.176773 3.439574 4.925786 4.119134 3.437790 3.306569 4.584539 5.848031 6.870004 6.432368 5.388239 5.872357 0.000000 8.700537 8.592903 5.902850 4.674954 6.207826 3.461345 5.398627 3.954179 7.199144 4.955436 7.688010 2.165495 7.892642 3.434232 6.277303 7.991071 1.095561 2.189722 9.185227 7.540254 9.266701 9.808694 4.737554 4.694300 6.054351 8.297566 8.081392 2.481594 4.331575 6.325019 7.321744 6.164509 7.758981 0.000000 8.084430 8.609231 6.206697 5.399565 5.907152 3.953298 4.675325 3.462558 7.694538 6.286031 7.203866 3.435048 8.494717 2.164949 4.946833 8.506020 2.189779 1.095445 9.887926 8.108705 9.893752 10.521555 6.283079 6.238062 7.329651 8.052972 7.305470 4.333300 2.479426 4.786902 6.038316 4.616286 8.169562 2.518609 0.000000 6.649282 3.690420 4.738340 5.457294 5.589943 6.788029 6.882913 7.406250 3.451969 5.250291 5.406408 7.751848 2.174966 8.786541 7.986442 3.910093 9.048274 9.514052 1.096821 2.702506 3.434484 2.175326 5.447323 6.149971 4.378615 4.436320 6.038076 7.612236 9.398032 8.381043 7.830837 8.881122 5.004838 9.830411 10.577422 0.000000 6.913252 2.547095 4.017129 4.364904 4.857058 5.417077 5.826382 6.063652 3.442404 4.269480 5.137562 6.216357 2.179806 7.286575 6.994782 4.601095 7.389701 7.867947 2.688080 1.098837 4.859148 4.077395 4.065659 5.341837 3.825700 4.497188 5.604043 6.121062 7.944214 7.141436 7.113797 7.938089 5.556776 8.114122 8.871336 2.460617 0.000000 5.938243 2.552608 2.618616 2.822461 3.391986 3.685420 4.153426 4.267067 2.732388 3.160969 4.059402 4.573385 2.186937 5.469587 5.397920 4.129430 5.689855 6.076021 3.432216 1.097619 4.900319 4.624925 3.036800 4.261813 3.131856 3.773628 4.536780 4.670792 6.147066 5.543615 5.688265 6.289468 4.835376 6.494524 7.084167 3.738036 1.817506 0.000000 4.945388 6.503631 4.702347 5.521484 5.424393 6.824943 6.716376 7.341389 3.452466 5.441295 5.158212 7.862738 3.934642 8.726055 7.717782 2.174970 9.135752 9.524229 3.434548 5.430335 1.095397 2.182063 6.328299 5.731795 4.570432 4.489893 6.149416 7.795579 9.285308 8.586783 7.421204 8.200444 2.503104 9.959665 10.582499 4.344140 5.934685 5.977487 0.000000 6.406642 5.685230 5.455548 6.272153 6.297575 7.693644 7.689827 8.311371 3.947908 5.991668 5.938221 8.700465 3.455051 9.747290 8.749815 3.442134 10.046949 10.521707 2.176643 4.691312 2.182726 1.095265 6.540212 6.583494 4.958672 4.964769 6.760678 8.528646 10.345633 9.402262 8.453407 9.471855 4.347402 10.843066 11.610282 2.507429 4.771365 5.572038 2.519457 0.000000 C20H18Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.0219999999997 AuxInfo=1/0/N:15,10,22,21,18,17,19,14,12,16,20,11,7,4,13,8,6,9,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40BrBrC3C3C3C3C3C3C3CCC3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s1s5;s6;s9;s8;s7;s9;s12;s14s17;s13;s2s13;s16;s19s21;s10;s10;s10;s11;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2012368 0.1503652 0.1247771 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= 13861 NPrTT= 69121 LenC2= 12689 LenP2D= 40865. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 258 RedAO= T EigKep= 1.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -798.350129391585 -798.451311187313 -0.101181795727 -798.640449403647 -0.189138216334 -798.641909910905 -0.001460507258 -798.648819721836 -0.006909810932 -798.649919609733 -0.001099887897 -798.649963902622 -0.000044292889 -798.649967205618 -0.000003302996 -798.649967628276 -0.000000422658 -798.649967669704 -0.000000041428 -798.649967685473 -0.000000015769 -798.649967686908 -0.000000001434 -798.649967687060 -0.000000000153 -798.649967687053 0.000000000007 -798.649967687 14 7.766794039348e+02 -5.124014267821e+03 1.907554416951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221842 IEndB= 221842 NGot= 402653184 MDV= 402514805 LenX= 402514805 LenY= 402447800 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652522 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 7.85D+02 1.07D+01. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.21D+02 1.66D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 5.69D-01 6.06D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.60D-04 8.86D-04. 79 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.56D-08 1.85D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.23D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.66D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 572 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.800 30.262 238.437 -26.797 12.187 223.547 606.204 71.097 460.585 -55.723 26.368 441.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7388.800S 2018-03-16T15:27:58.000+01:00 -9.95778 -9.94641 -9.93483 -9.93202 -9.92702 -9.92639 -9.92553 -9.92476 -9.92249 -9.92150 -9.92125 -9.91998 -9.91950 -9.91603 -9.91415 -9.91328 -9.91148 -9.91134 -9.89752 -9.89544 -0.81354 -0.79681 -0.76613 -0.74570 -0.74166 -0.72454 -0.70472 -0.69524 -0.67893 -0.66678 -0.65884 -0.62543 -0.61947 -0.59539 -0.57780 -0.55111 -0.54451 -0.53203 -0.51146 -0.47663 -0.47329 -0.44964 -0.44034 -0.43666 -0.42231 -0.40711 -0.39742 -0.39177 -0.38675 -0.38616 -0.38414 -0.37752 -0.37503 -0.36704 -0.36521 -0.36117 -0.34836 -0.34457 -0.33756 -0.33560 -0.33228 -0.32391 -0.32161 -0.31682 -0.29824 -0.29049 -0.28270 -0.25028 -0.24612 -0.24145 -0.23695 -0.23364 -0.23284 -0.22857 -0.22294 -0.19652 -0.09072 -0.08656 -0.06636 -0.05167 -0.03028 -0.02436 -0.00796 0.02894 0.03721 0.04148 0.04870 0.05545 0.05804 0.06626 0.08568 0.09036 0.09564 0.09863 0.10754 0.11693 0.11982 0.12491 0.13202 0.13300 0.13769 0.13994 0.14152 0.14338 0.14683 0.15484 0.15730 0.15789 0.16539 0.17141 0.17463 0.17972 0.18635 0.19577 0.20497 0.21317 0.21529 0.22191 0.22987 0.23419 0.23902 0.24576 0.25628 0.26338 0.26441 0.26938 0.27749 0.28259 0.28919 0.29206 0.29508 0.30378 0.30943 0.31513 0.32452 0.33071 0.33456 0.33933 0.34574 0.34942 0.35426 0.35866 0.36392 0.36971 0.37251 0.37523 0.38016 0.38292 0.38804 0.39386 0.39969 0.40061 0.40406 0.40804 0.41366 0.41594 0.41770 0.42887 0.43243 0.43903 0.44702 0.44883 0.46241 0.46463 0.47501 0.47924 0.48693 0.48819 0.49346 0.50620 0.50714 0.51280 0.52771 0.53475 0.53925 0.55853 0.57049 0.57510 0.58242 0.60058 0.60465 0.61264 0.62032 0.63080 0.63762 0.64441 0.65482 0.66458 0.67249 0.68734 0.69757 0.73883 0.74725 0.76699 0.80447 0.82025 0.86997 0.88611 0.91154 0.91468 0.92416 0.93534 0.94597 0.96662 0.96888 0.98193 0.98883 0.99583 1.01071 1.01769 1.03856 1.07215 1.08476 1.09932 1.12115 1.12814 1.13310 1.14596 1.16144 1.17043 1.18197 1.19416 1.20232 1.22228 1.23124 1.24368 1.25153 1.26684 1.27128 1.31318 1.32270 1.36729 1.39758 1.40874 1.48369 1.49331 6.71187 6.91606 22.27894 22.41927 22.48953 22.55219 22.56652 22.57110 22.58926 22.60214 22.62460 22.62869 22.64354 22.65416 22.66922 22.68826 22.69352 22.71742 22.76468 22.77025 22.78509 22.87020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br Br C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066669 -0.055519 0.011549 0.084815 0.259307 0.280324 0.140379 0.258162 0.148132 -0.852466 -0.955679 -0.410751 0.369068 -0.398365 -0.858089 -0.363397 -0.256013 -0.260881 -0.343013 -0.906522 -0.230135 -0.242280 0.229450 0.239017 0.263216 0.326599 0.299871 0.255166 0.254304 0.237707 0.266559 0.241268 0.266743 0.229556 0.230065 0.240712 0.289687 0.310433 0.235095 0.232594 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 Br Br C C C C C C C C C C C C C C C C C C C C -0.066669 -0.055519 0.011549 0.084815 0.259307 0.280324 0.140379 0.258162 0.148132 -0.120782 -0.329209 -0.155585 0.369068 -0.144061 -0.112555 -0.096654 -0.026457 -0.030817 -0.102301 -0.306402 0.004960 -0.009686 0.00000 -5.35743608e-01 -1.08875615e+00 -7.53435046e-01 3.28800243e+02 3.02617996e+01 2.38436903e+02 -2.67970159e+01 1.21873191e+01 2.23547444e+02 -8.4033 -3.2649 -1.3884 -0.0006 0.0003 0.0008 21.9735 29.1925 36.4365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9063 28.8184 36.1543 46.8573 53.7857 78.5831 86.5100 103.9409 113.3837 133.2183 160.4399 172.9797 190.9384 195.4405 222.6556 282.5916 307.3059 319.7482 341.2186 360.6352 390.7867 400.0851 428.3807 432.2922 449.5092 479.0045 502.7955 521.6321 535.3915 552.3900 571.6239 583.2585 600.2629 618.3195 636.0045 654.7135 733.9606 746.6797 762.5351 769.4903 775.6195 801.9002 819.8669 826.3529 874.5983 884.6287 887.1888 896.7587 917.1840 961.8784 963.2726 993.2688 996.1283 1001.0608 1030.5912 1035.6560 1038.9097 1044.2688 1055.8482 1068.3845 1078.7142 1082.9799 1113.5349 1136.1967 1161.8899 1177.8165 1182.3798 1206.2096 1209.4062 1215.0628 1231.1144 1281.5220 1285.5735 1299.8286 1366.0759 1368.5793 1374.9929 1396.2354 1399.5625 1413.6346 1426.3870 1432.6210 1442.1187 1456.3779 1457.1577 1465.2011 1475.6948 1481.1684 1484.6944 1499.9482 1512.4722 1574.7457 1577.7642 1584.1426 1607.2830 1621.8553 2974.0572 2980.3447 3043.7536 3051.4377 3073.3581 3091.7312 3108.6544 3121.1957 3124.5320 3129.5897 3137.0575 3144.9278 3152.4269 3160.1611 3160.7881 3167.5642 3170.6583 3172.9499 10.5762 6.9533 9.2810 5.8284 4.5488 4.7487 6.4309 1.4851 3.3821 2.4401 3.6760 4.7814 2.5559 1.2659 5.0702 3.8477 3.6849 3.9469 3.1589 3.0785 2.3968 3.2206 4.2640 4.6196 4.7096 5.0208 3.7293 5.1017 4.4277 4.8058 3.8890 4.0333 3.2484 4.5627 4.7898 5.9552 4.3476 3.9132 2.3560 1.3331 1.8721 3.2065 2.7034 3.3947 1.5209 1.7732 1.4815 1.7293 3.0037 1.3996 1.3649 1.3282 1.4113 2.3651 2.4570 1.5947 1.6661 2.1327 1.9270 2.2724 1.9930 1.7675 1.6379 1.2771 1.7076 1.0591 1.0911 1.1376 1.1460 2.2276 2.2777 2.7538 1.6575 2.0571 4.0744 5.5733 3.9614 1.3844 1.3001 2.5978 5.1464 2.3227 2.6038 1.1538 1.1488 1.1191 1.2217 1.0927 2.1855 1.2930 2.2427 6.5284 7.2915 5.8365 6.2666 6.1295 1.0406 1.0418 1.0967 1.0964 1.0574 1.0588 1.0952 1.0938 1.0873 1.0854 1.0887 1.0892 1.0942 1.1108 1.0941 1.1007 1.0994 1.1093 0.0030 0.0034 0.0071 0.0075 0.0078 0.0173 0.0284 0.0095 0.0256 0.0255 0.0558 0.0843 0.0549 0.0285 0.1481 0.1810 0.2050 0.2378 0.2167 0.2359 0.2157 0.3037 0.4610 0.5086 0.5607 0.6787 0.5555 0.8179 0.7478 0.8640 0.7487 0.8084 0.6896 1.0278 1.1415 1.5040 1.3799 1.2854 0.8071 0.4651 0.6635 1.2148 1.0707 1.3658 0.6854 0.8176 0.6870 0.8194 1.4888 0.7630 0.7462 0.7720 0.8251 1.3964 1.5376 1.0078 1.0595 1.3703 1.2657 1.5282 1.3664 1.2214 1.1966 0.9713 1.3582 0.8656 0.8987 0.9752 0.9876 1.9377 2.0339 2.6646 1.6139 2.0478 4.4799 6.1504 4.4126 1.5902 1.5004 3.0587 6.1692 2.8087 3.1905 1.4419 1.4372 1.4155 1.5675 1.4123 2.8384 1.7139 3.0227 9.5385 10.6943 8.6296 9.5383 9.4995 5.4231 5.4523 5.9864 6.0149 5.8847 5.9632 6.2358 6.2782 6.2544 6.2633 6.3123 6.3473 6.4066 6.5358 6.4404 6.5067 6.5121 6.5799 0.4444 0.7997 0.1741 0.5980 0.8389 0.1472 1.2327 0.9672 1.8023 0.5762 0.8897 0.5357 2.9401 2.7803 0.8982 2.3024 0.9724 10.7737 0.9814 3.7619 1.8448 1.8279 8.7447 4.8035 27.7299 18.3651 13.1690 10.5827 17.4965 32.2050 12.4617 25.2952 7.3586 10.4356 1.5568 0.3021 0.8454 5.3122 13.9112 83.3538 25.9355 22.2974 0.8544 10.3286 13.3558 0.1910 0.4665 0.9492 21.3574 1.1649 0.9067 0.0013 0.6582 3.0744 5.0431 1.4025 1.2108 5.7925 3.0450 2.6179 0.5191 1.5920 14.5080 2.6577 3.0287 0.3834 1.6905 42.2823 37.9670 14.4263 30.6680 2.0381 2.6336 3.6482 10.2948 4.3060 12.9638 1.4851 34.9769 4.9503 5.1456 3.8552 0.9624 13.4529 6.6598 9.2583 13.8435 8.5271 6.8661 13.0126 5.7235 2.8055 0.2242 17.6666 5.3878 3.0548 27.5899 21.7575 14.1518 11.6779 11.2670 5.7692 12.7358 13.0589 4.1854 1.8515 4.8707 9.6518 19.5270 3.0155 24.7937 25.9724 31.0750 1.4954 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.07 0.09 0.23 0.09 0.03 -0.06 -0.05 0.02 -0.06 -0.03 -0.01 -0.06 -0.05 0.02 -0.08 0.02 -0.07 -0.07 -0.02 -0.02 -0.08 0.02 -0.07 -0.06 -0.05 0.01 -0.05 -0.04 0.00 -0.05 -0.08 0.05 -0.09 0.06 -0.12 -0.03 -0.01 0.03 -0.10 0.08 -0.14 -0.07 -0.03 -0.02 -0.09 -0.09 -0.04 -0.11 0.12 -0.19 -0.11 0.13 -0.20 -0.04 -0.02 0.00 0.02 0.04 0.10 -0.11 -0.10 -0.07 -0.08 -0.07 -0.06 -0.12 -0.03 -0.01 0.00 -0.01 -0.03 -0.04 -0.09 0.06 -0.05 -0.10 0.06 -0.05 -0.11 0.06 -0.09 0.06 -0.11 -0.11 0.09 -0.16 -0.21 -0.03 -0.07 -0.03 -0.11 0.10 0.03 0.07 -0.08 -0.12 -0.12 -0.05 -0.12 0.16 -0.23 -0.13 0.18 -0.26 -0.02 0.01 0.01 -0.02 0.02 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