Gaussian 09 GINC-KIMIK2034 CBGUSER 000255904 EM64L-G09RevD.01 12-Feb-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 255.05849999999987 0 1 AuxInfo=1/0/N:5,6,7,8,14,16,9,10,15,11,12,17,13,2,1,4,3/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5259.inp" -scrdir="/scratch/" chk=000255904.chk nprocshared=4 mem=7GB #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 000255904 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 35 35 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 13 17 4 9 10 11 6 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 12 30 13 14 15 16 31 17 32 17 33 1.7259 1.7245 1.3493 1.4991 1.4954 1.3095 1.5343 1.533 1.1083 1.106 1.5327 1.1082 1.1103 1.5348 1.1102 1.1077 1.5379 1.1087 1.1095 1.1159 1.112 1.1129 1.1143 1.472 1.0964 1.4066 1.4081 1.3961 1.3957 1.0934 1.3959 1.0909 1.3976 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 3 3 3 7 7 26 3 3 3 8 8 28 4 4 12 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 12 30 30 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 15 16 16 112.0646 122.5467 114.8043 123.2738 112.2821 109.1273 110.4206 108.826 110.3851 105.5571 114.3198 109.4239 109.5782 108.58 109.2952 105.2464 113.6889 109.6297 109.6423 109.2547 108.7068 105.5988 115.487 109.4673 108.2971 108.0369 109.65 105.4379 115.3818 107.5182 106.7454 109.3776 110.6157 106.817 117.0935 107.0321 107.2316 109.551 109.4791 105.8581 117.838 126.5313 115.6307 120.4471 121.5217 118.0292 119.8385 117.9005 122.2591 120.9546 119.0242 120.0203 117.7519 121.0859 121.162 118.9878 120.5243 120.488 118.8535 119.1309 122.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 30 30 11 11 14 14 11 11 13 13 1 1 12 12 12 12 31 31 13 13 32 32 14 14 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 7 26 27 7 26 27 8 28 29 8 28 29 12 30 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 15 -160.781 -18.0593 72.4112 -49.9232 -164.2406 -73.363 164.3026 49.9851 -57.1916 179.4512 66.233 84.6109 -38.7463 -151.9646 -171.7542 8.248 89.806 -148.1803 -33.2595 -149.4485 -27.4348 87.4859 -33.8523 88.1614 -156.9178 -73.1421 49.4608 164.9558 165.9388 -71.4582 44.0367 50.5359 173.1389 -71.3661 -43.6347 78.5269 -167.001 -166.1091 -43.9475 70.5246 79.5838 -158.2546 -43.7825 55.9065 177.2418 -65.3722 -66.9026 54.4327 171.8187 178.3259 -60.3388 57.0472 -32.9551 89.1054 -155.2246 -155.8778 -33.8172 81.8527 89.6951 -148.2444 -32.5744 -145.4866 35.0458 34.5114 -144.9562 1.5163 -178.9938 -178.9979 0.492 179.0877 -1.2454 -0.3923 179.2746 179.2834 -0.5413 -0.2159 179.9594 0.0288 -179.9903 -179.6349 0.3461 179.9042 -0.1713 -0.2712 179.6532 -179.8124 0.2634 0.2067 -179.7176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 198 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 8848 LenP2D= 28306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.62D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00407 0.00572 0.00678 0.00790 0.01495 0.01723 0.01900 0.02013 0.02060 0.02072 0.02115 0.02125 0.02135 0.02140 0.02143 0.02157 0.02448 0.02693 0.03373 0.03598 0.03969 0.04311 0.04624 0.04754 0.04870 0.04937 0.05477 0.05841 0.05983 0.07168 0.07667 0.08491 0.08642 0.08683 0.08863 0.09206 0.09476 0.09760 0.12360 0.12596 0.12987 0.14797 0.15684 0.15920 0.16002 0.16020 0.16638 0.17067 0.21309 0.22033 0.22295 0.23116 0.23997 0.24313 0.24913 0.24991 0.25904 0.27050 0.27958 0.28296 0.28452 0.28878 0.29556 0.31811 0.31886 0.32053 0.32257 0.32364 0.32429 0.32568 0.32582 0.32690 0.32766 0.32789 0.32804 0.32853 0.32927 0.33066 0.34081 0.34443 0.34711 0.34799 0.35781 0.37101 0.41511 0.42303 0.45147 0.45688 0.46123 0.48896 0.56090 0.68748 RFO step: Lambda=-8.26328539D-08. 1 2 0.00067414 0.00000021 0.00000024 0.00000021 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 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 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 3.47141 3.44557 2.57060 2.78977 2.79483 2.51241 2.93946 2.93090 2.09249 2.09822 2.93183 2.09262 2.09445 2.92703 2.09375 2.09596 2.94763 2.09374 2.09053 2.08471 2.09262 2.08654 2.09442 2.76686 2.07697 2.68811 2.70226 2.65971 2.65554 2.06733 2.65850 2.06425 2.66706 2.06649 2.01661 2.17107 2.06192 2.11626 1.98256 1.89577 1.92377 1.88165 1.92435 1.85028 2.02217 1.91124 1.88935 1.87819 1.90353 1.85212 2.00324 1.89531 1.91746 1.89659 1.88078 1.86564 1.99395 1.91554 1.89385 1.87106 1.92678 1.85792 1.98453 1.87217 1.87966 1.92131 1.91491 1.88832 2.00600 1.84664 1.90326 1.91345 1.92459 1.86332 2.08359 2.15787 2.04171 2.13494 2.12387 2.02438 2.09597 2.03270 2.15451 2.13383 2.04458 2.10478 2.05684 2.10935 2.11700 2.07394 2.10826 2.10098 2.07501 2.08530 2.12287 -2.95718 -0.09727 1.54681 -0.58165 -2.61069 -1.33164 2.82310 0.79405 -1.29955 2.86987 0.87136 1.55364 -0.56013 -2.55863 -3.08534 0.04969 1.53134 -2.62429 -0.61237 -2.65821 -0.53065 1.48127 -0.63811 1.48945 -2.78182 -1.19043 0.93568 2.97046 2.99113 -1.16595 0.86883 0.97871 3.10481 -1.14360 -0.76340 1.33837 -2.92117 -2.90844 -0.80667 1.21697 1.37283 -2.80859 -0.78495 0.89940 3.00039 -1.20660 -1.22601 0.87497 2.95117 3.04157 -1.14063 0.93557 -0.55216 1.52471 -2.71179 -2.67854 -0.60168 1.44501 1.58779 -2.61853 -0.57184 -3.10645 0.03335 0.04127 -3.10211 0.00148 3.14049 -3.13842 0.00059 -3.13791 0.00479 0.00200 -3.13849 3.13718 -0.00322 -0.00192 3.14087 -0.00314 -3.14145 3.13730 -0.00101 3.14078 0.00073 -0.00201 3.14112 -3.13833 0.00172 0.00000 3.14004 0.00001 0.00004 -0.00001 -0.00001 0.00007 0.00005 0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00015 0.00009 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 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0.00004 0.00004 0.00002 0.00002 0.00009 0.00011 0.00011 0.00009 0.00012 0.00012 0.00008 0.00010 0.00010 0.00004 0.00002 0.00003 0.00006 0.00004 0.00004 0.00005 0.00002 0.00003 0.00015 0.00017 0.00015 0.00017 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00003 -0.00010 -0.00006 0.00020 0.00008 0.00014 0.00013 -0.00001 -0.00003 0.00018 -0.00003 -0.00004 0.00019 -0.00002 -0.00005 -0.00004 -0.00001 -0.00006 -0.00002 -0.00003 -0.00001 -0.00004 -0.00016 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00007 0.00001 -0.00001 0.00006 0.00003 -0.00013 -0.00004 0.00002 -0.00007 0.00004 0.00000 0.00006 0.00010 -0.00002 -0.00011 -0.00005 -0.00002 0.00010 -0.00002 -0.00009 0.00002 -0.00004 0.00005 0.00008 -0.00008 0.00007 0.00001 -0.00009 0.00000 0.00010 0.00000 0.00009 0.00003 -0.00005 -0.00011 0.00005 -0.00015 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0.00000 0.00009 0.00015 0.00000 0.00009 0.00004 -0.00011 -0.00002 0.00017 0.00004 0.00019 0.00019 0.00005 0.00021 0.00008 -0.00005 0.00010 -0.00009 0.00001 -0.00002 0.00007 0.00017 0.00014 -0.00005 0.00005 0.00002 -0.00021 -0.00036 -0.00027 -0.00017 -0.00033 -0.00024 -0.00025 -0.00041 -0.00031 0.00064 0.00042 -0.00005 -0.00027 -0.00014 -0.00021 0.00007 0.00000 0.00004 0.00016 -0.00017 -0.00005 0.00004 -0.00002 0.00011 0.00004 0.00021 0.00019 0.00009 0.00008 0.00010 -0.00006 0.00016 0.00000 -0.00026 -0.00009 -0.00024 -0.00007 3.47152 3.44575 2.57058 2.78972 2.79501 2.51251 2.93960 2.93104 2.09248 2.09819 2.93201 2.09259 2.09441 2.92723 2.09373 2.09591 2.94761 2.09373 2.09047 2.08469 2.09258 2.08653 2.09437 2.76668 2.07697 2.68809 2.70232 2.65966 2.65551 2.06733 2.65848 2.06427 2.66711 2.06649 2.01652 2.17112 2.06197 2.11607 1.98254 1.89576 1.92370 1.88168 1.92435 1.85035 2.02231 1.91121 1.88922 1.87810 1.90352 1.85225 2.00322 1.89524 1.91748 1.89653 1.88083 1.86574 1.99391 1.91560 1.89383 1.87094 1.92679 1.85803 1.98453 1.87227 1.87968 1.92125 1.91478 1.88839 2.00587 1.84671 1.90337 1.91323 1.92460 1.86350 2.08366 2.15765 2.04186 2.13488 2.12396 2.02434 2.09587 2.03287 2.15445 2.13391 2.04444 2.10484 2.05698 2.10926 2.11695 2.07389 2.10828 2.10101 2.07499 2.08539 2.12280 -2.95711 -0.09717 1.54675 -0.58171 -2.61090 -1.33173 2.82300 0.79381 -1.29932 2.87041 0.87160 1.55389 -0.55958 -2.55839 -3.08595 0.04982 1.53126 -2.62440 -0.61241 -2.65826 -0.53074 1.48124 -0.63812 1.48940 -2.78179 -1.19028 0.93568 2.97054 2.99128 -1.16595 0.86892 0.97875 3.10470 -1.14362 -0.76323 1.33841 -2.92098 -2.90826 -0.80662 1.21718 1.37291 -2.80864 -0.78484 0.89931 3.00040 -1.20662 -1.22594 0.87515 2.95131 3.04153 -1.14057 0.93559 -0.55237 1.52435 -2.71206 -2.67872 -0.60201 1.44477 1.58754 -2.61893 -0.57216 -3.10581 0.03377 0.04122 -3.10238 0.00134 3.14029 -3.13835 0.00060 -3.13787 0.00495 0.00183 -3.13854 3.13722 -0.00324 -0.00182 3.14091 -0.00293 -3.14126 3.13740 -0.00093 3.14089 0.00067 -0.00185 3.14112 -3.13859 0.00162 -0.00025 3.13997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.003066 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057159e-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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 13 17 4 9 10 11 6 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 12 30 13 14 15 16 31 17 32 17 33 1.837 1.8233 1.3603 1.4763 1.479 1.3295 1.5555 1.551 1.1073 1.1103 1.5515 1.1074 1.1083 1.5489 1.108 1.1091 1.5598 1.108 1.1063 1.1032 1.1074 1.1041 1.1083 1.4642 1.0991 1.4225 1.43 1.4075 1.4053 1.094 1.4068 1.0924 1.4113 1.0935 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 9 3 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 3 3 3 7 7 26 3 3 3 8 8 28 4 4 12 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 12 30 30 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 15 16 16 115.543 124.3933 118.1396 121.253 113.5922 108.6195 110.2238 107.8107 110.2573 106.013 115.8621 109.5058 108.252 107.6124 109.0642 106.1186 114.7774 108.5935 109.8624 108.6664 107.7608 106.8932 114.2448 109.7523 108.5099 107.2036 110.3961 106.4508 113.7052 107.2672 107.6967 110.0828 109.7164 108.193 114.9353 105.8046 109.0486 109.6324 110.2708 106.7601 119.3808 123.6369 116.9813 122.3228 121.6889 115.9881 120.0903 116.4652 123.4443 122.2594 117.1457 120.5948 117.8481 120.8568 121.2951 118.828 120.7944 120.3773 118.8892 119.479 121.6317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 30 30 11 11 14 14 11 11 13 13 1 1 12 12 12 12 31 31 13 13 32 32 14 14 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 7 26 27 7 26 27 8 28 29 8 28 29 12 30 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 -169.4341 -5.5734 88.6255 -33.3259 -149.5815 -76.2972 161.7515 45.4959 -74.4586 164.4314 49.9254 89.0171 -32.0929 -146.599 -176.7771 2.847 87.7391 -150.3607 -35.0861 -152.3042 -30.404 84.8706 -36.5611 85.3391 -159.3863 -68.2064 53.6104 170.1946 171.3793 -66.804 49.7802 56.0757 177.8924 -65.5234 -43.7394 76.683 -167.3707 -166.6414 -46.2189 69.7273 78.6571 -160.9204 -44.9742 51.5318 171.9094 -69.1333 -70.2453 50.1323 169.0896 174.2692 -65.3532 53.6041 -31.6362 87.3595 -155.3743 -153.4692 -34.4735 82.7927 90.9738 -150.0305 -32.7642 -177.9864 1.911 2.3647 -177.7379 0.0847 179.9369 -179.8181 0.034 -179.7889 0.2745 0.1146 -179.822 179.747 -0.1844 -0.1101 179.9585 -0.1801 -179.992 179.7543 -0.0576 179.9537 0.0418 -0.1152 179.9729 -179.813 0.0984 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.05849999999987 AuxInfo=1/0/N:5,6,7,8,14,16,9,10,15,11,12,17,13,2,1,4,3/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363091 0.000000 5.097633 8.057882 0.000000 4.193374 6.721287 1.349302 0.000000 6.137846 9.795894 3.078254 3.752051 0.000000 4.775606 8.956388 2.980187 3.346894 1.534295 0.000000 6.286292 9.129451 2.564178 3.087758 1.532991 2.547110 0.000000 4.531915 8.998329 2.587740 3.165035 2.576882 1.532737 3.390342 0.000000 6.252565 8.864896 1.499053 2.363772 2.568284 3.208417 1.534757 3.369790 0.000000 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-0.10583 0.11385 -0.30108 1.17434 0.81379 0.74417 0.70340 0.92981 0.83910 0.83333 0.11539 0.20920 -0.01354 1.17437 0.81399 0.75604 0.53744 0.91079 0.78819 0.92053 0.10856 0.17699 0.16304 1.17432 0.81403 0.74919 0.49404 0.90052 0.81935 0.92218 0.05495 0.15933 0.13615 1.17434 0.81407 0.75170 0.50097 0.90863 0.81857 0.90808 0.03289 0.22411 0.09676 1.17437 0.81400 0.75558 0.59280 0.79995 0.84927 0.95104 -0.02992 0.19237 0.03037 0.51513 0.27917 0.51558 0.29752 0.51522 0.27500 0.51227 0.25874 0.51059 0.26396 0.51315 0.27987 0.51301 0.26865 0.51504 0.26428 0.50917 0.25736 0.51409 0.28613 0.51236 0.26276 0.51143 0.25746 0.51419 0.25749 0.51190 0.22173 0.50974 0.21559 0.51373 0.23086 -4.1803 -0.7647 0.2520 4.2571 -110.7606 -114.2879 -113.5891 0.0935 0.7209 2.1951 2.1186 -1.4087 -0.7100 0.0935 0.7209 2.1951 -168.7342 -52.2034 78.3570 -41.1370 -26.7701 23.7413 -18.3776 -5.9532 26.7550 1.9641 -7153.7071 -832.9143 -1166.4432 -366.0994 -27.5710 -328.7075 -158.6711 54.9989 -139.7080 -1311.7864 -1309.3487 -332.5031 -31.4164 21.9888 -96.6154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.05849999999987 AuxInfo=1/0/N:5,6,7,8,14,16,9,10,15,11,12,17,13,2,1,4,3/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539356 0.000000 5.266911 8.235826 0.000000 4.473439 6.887249 1.360302 0.000000 7.190643 10.291476 3.039668 3.935008 0.000000 5.905923 9.443293 2.919596 3.534612 1.555497 0.000000 7.251139 9.623759 2.533212 3.262880 1.550966 2.599263 0.000000 5.087400 9.299148 2.562325 3.293721 2.632864 1.551457 3.457192 0.000000 6.678419 9.111948 1.476284 2.400343 2.611176 3.238613 1.548919 3.414221 0.000000 5.125654 9.025551 1.478959 2.512088 3.056978 2.612952 3.264404 1.559817 2.534989 0.000000 3.146132 6.136639 2.344060 1.329509 4.742814 3.923531 4.378427 3.399135 3.641496 2.888983 0.000000 2.831648 4.672478 3.677640 2.412764 5.963382 5.115004 5.464064 4.753138 4.802527 4.353102 1.464162 0.000000 1.836990 4.092009 4.871515 3.721271 7.024298 5.961035 6.717755 5.459139 6.111364 5.256659 2.528733 1.422487 0.000000 4.133513 4.106156 4.225674 2.868476 6.442013 5.845906 5.640033 5.751148 5.010864 5.243659 2.527507 1.429976 2.418873 0.000000 2.767660 2.789640 6.145256 4.904666 8.260145 7.220814 7.860803 6.827694 7.290899 6.638688 3.834442 2.492233 1.407459 2.826949 0.000000 4.640925 2.801622 5.630893 4.273544 7.755742 7.117376 6.939009 7.060724 6.373534 6.621863 3.823997 2.482880 2.804803 1.405251 2.460423 0.000000 4.081180 1.823316 6.437272 5.098644 8.558713 7.705978 7.931837 7.506610 7.377157 7.202244 4.313325 2.849165 2.410384 2.424717 1.406820 1.411348 0.000000 7.988571 10.898723 4.090415 4.862889 1.107298 2.178427 2.163840 3.511508 3.530772 4.141337 5.648029 6.767294 7.799139 7.164025 8.973748 8.411409 9.224255 0.000000 7.651309 11.080145 3.305508 4.451327 1.110332 2.201476 2.197915 2.746229 2.847378 2.994202 5.257567 6.595577 7.637698 7.160674 8.938643 8.521513 9.307534 1.771230 0.000000 6.350650 10.057433 4.010961 4.567073 2.190008 1.107369 3.488659 2.161702 4.306760 3.527562 4.796980 5.901101 6.587981 6.686977 7.808780 7.887114 8.370386 2.343966 2.707428 0.000000 5.420777 8.495949 2.883155 3.064019 2.174370 1.108334 2.654623 2.181448 3.289837 3.009471 3.386756 4.372764 5.239073 4.994875 6.408581 6.199210 6.802172 2.664921 3.078013 1.770919 0.000000 6.983608 8.888616 2.864449 3.125478 2.174610 2.782672 1.107966 3.827959 2.173769 3.795341 4.165475 5.022443 6.270063 5.045157 7.299343 6.251971 7.266774 2.524446 3.100349 3.606562 2.392853 0.000000 8.338808 10.454790 3.455194 4.209693 2.191944 3.543311 1.109136 4.442199 2.162738 4.184749 5.402768 6.439372 7.738003 6.472538 8.838653 7.728648 8.809926 2.432358 2.572797 4.298199 3.674700 1.781003 0.000000 5.793851 10.315945 3.429853 4.320048 3.026075 2.190078 4.116375 1.107958 4.125195 2.164001 4.411018 5.776563 6.390164 6.824834 7.770626 8.131942 8.527495 3.788077 2.779850 2.406299 3.079597 4.652645 4.964825 0.000000 4.155897 8.661133 3.085471 3.410183 3.547924 2.172691 4.278418 1.106262 4.188522 2.204449 3.084974 4.278796 4.738647 5.436647 6.088226 6.648282 6.905998 4.327512 3.811219 2.540590 2.402450 4.426110 5.330475 1.773584 0.000000 6.950826 8.701692 2.088841 2.483733 3.548268 4.162074 2.188525 4.383203 1.103182 3.417071 3.810055 4.719689 6.111913 4.625147 7.158365 5.909679 7.046731 4.340924 3.881974 5.233015 3.992492 2.447469 2.532088 5.171005 5.032834 0.000000 7.336935 10.037203 2.097512 3.257273 2.939679 3.760597 2.186942 3.723677 1.107366 2.680876 4.412033 5.658178 6.922026 5.939627 8.146599 7.309574 8.289801 3.858907 2.744636 4.760327 4.081716 3.085890 2.450937 4.179562 4.631294 1.790559 0.000000 6.160346 10.026827 2.072673 3.343496 3.077588 3.088868 3.334759 2.193053 2.571032 1.104148 3.911206 5.365883 6.311253 6.161159 7.685796 7.555228 8.206436 4.143891 2.636661 3.931735 3.719633 4.129704 4.035858 2.342586 3.064379 3.527194 2.250090 0.000000 4.511041 8.726239 2.117932 2.765983 4.151304 3.523778 4.308191 2.204382 3.391943 1.108320 2.736093 4.126187 4.840239 5.174761 6.229555 6.491292 6.920044 5.223086 4.059548 4.341615 3.809231 4.753971 5.229167 2.661715 2.401849 4.099350 3.488656 1.775750 0.000000 2.633869 6.707027 2.656159 2.143465 4.828789 3.793858 4.793094 2.913833 4.100130 2.588842 1.099088 2.193624 2.732856 3.491044 4.138424 4.674525 4.910926 5.761209 5.210309 4.543250 3.466388 4.730872 5.860235 3.795766 2.384220 4.499613 4.710442 3.651852 2.176319 0.000000 4.990684 4.977746 3.780179 2.507730 5.937671 5.596741 4.935263 5.648435 4.289529 5.016163 2.711966 2.160817 3.403961 1.093982 3.920784 2.176328 3.424532 6.642737 6.652633 6.519616 4.780793 4.344544 5.659079 6.727536 5.543662 3.745007 5.230526 5.817262 5.118242 3.797521 0.000000 2.874621 2.931082 7.049157 5.866894 9.098242 7.956232 8.809803 7.487413 8.260214 7.395525 4.707909 3.476508 2.179742 3.919290 1.092355 3.453514 2.183780 9.799599 9.755355 8.454182 7.178598 8.263159 9.816099 8.361446 6.647037 8.186868 9.088733 8.452015 6.904405 4.824087 5.013084 0.000000 5.734246 2.933143 6.256988 4.929592 8.290354 7.803684 7.327206 7.874471 6.800693 7.382923 4.704320 3.472812 3.898325 2.178075 3.447685 1.093540 2.179144 8.887815 9.086113 8.595635 6.858936 6.583982 8.003103 8.962956 7.549714 6.190622 7.742262 8.255719 7.331821 5.635365 2.521896 4.353805 0.000000 0.7305513 0.1613066 0.1417120 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 8747 LenP2D= 27836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.00D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1533.21291658941 -1533.28184691872 -0.068930329306 -1533.50559060069 -0.223743681975 -1533.46898291866 0.036607682036 -1533.53689538646 -0.067912467800 -1533.54428553749 -0.007390151032 -1533.54477014257 -0.000484605085 -1533.54481358846 -0.000043445888 -1533.54481645872 -0.000002870255 -1533.54484537117 -0.000028912459 -1533.54484584499 -0.000000473816 -1533.54484562062 0.000000224372 -1533.54484593133 -0.000000310708 -1533.54484594051 -0.000000009179 -1533.54484594181 -0.000000001302 -1533.54484594195 -0.000000000141 -1533.54484594195 -0.000000000002 -1533.54484594 17 1.528530482278e+03 -6.410644043148e+03 1.949383385651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64465359e+00 -3.00866365e-01 9.91282198e-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 17 17 7 7 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 -0.016997924 -0.020602773 -0.039617848 0.043708389 0.015612113 -0.001252555 -0.028739493 0.007122553 -0.008947808 0.008508493 0.005242880 0.011900896 -0.005187544 0.007410895 -0.005248233 0.003419918 0.002172814 -0.009544192 0.000135030 0.006090179 0.001783260 0.006708393 -0.007251841 -0.011619261 0.003132147 -0.001410949 0.017855233 0.000556960 -0.012214276 0.013899943 0.011773736 -0.000802269 -0.004244958 -0.013724672 -0.004826205 -0.000664218 0.015543840 0.011492437 0.024330262 -0.003023102 0.003890589 0.007869371 0.001868475 -0.001346800 -0.003769426 -0.001105194 0.003732275 0.007784252 -0.021613516 -0.007790160 0.000361043 0.000739946 0.000290400 0.000543355 -0.002125102 -0.001432217 0.000878576 0.000447512 -0.001911606 0.000171770 -0.002054515 0.000041466 0.001227234 -0.000431749 -0.002139416 -0.000018639 -0.000772482 -0.000746016 0.003125560 -0.000382281 -0.000130671 0.002137988 -0.001674155 0.000578022 -0.000412922 -0.000853356 -0.004882231 -0.005415935 0.002024852 0.001256091 -0.002629748 0.006078504 0.003205422 0.000786815 -0.001882440 0.001949885 -0.001136676 -0.005089398 -0.002556920 -0.000030796 -0.001510231 -0.001108419 -0.000665939 0.000748922 0.000064666 -0.001129169 0.001772037 0.001000081 0.001692764 0.043708389 0.009563364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1533.56318343848 -1533.56321042151 -0.000026983033 -1533.56320975049 0.000000671027 -1533.56321056180 -0.000000811313 -1533.56321060413 -0.000000042328 -1533.56321061028 -0.000000006151 -1533.56321061098 -0.000000000706 -1533.56321061104 -0.000000000060 -1533.56321061104 0.000000000001 -1533.56321061 9 1.527822973290e+03 -6.339827018932e+03 1.914370668946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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1.22402 0.97462 1.01024 1.08661 0.93245 1.80224 1.79093 1.79438 0.22736 0.22853 0.22830 0.91629 0.76952 0.81308 0.95309 0.75666 0.82271 0.74383 1.22402 0.97457 1.01041 1.08778 0.92862 1.78388 1.80078 1.80289 0.22878 0.22771 0.22760 0.68314 0.89560 0.92185 0.60659 0.93463 0.97656 1.15923 0.83109 0.82915 0.68451 0.89912 1.02885 1.11473 0.04652 0.18390 0.29900 1.15983 0.83020 0.89275 0.76753 0.85972 1.04734 0.97690 -0.04414 0.27616 0.25284 1.17431 0.81426 0.72389 0.63180 0.88013 0.90676 0.86323 0.14774 0.14004 0.08529 1.17431 0.81427 0.72333 0.63365 0.89334 0.86033 0.89728 0.14277 0.10081 0.14732 1.17432 0.81424 0.72791 0.61128 0.90310 0.87740 0.87077 0.16752 0.15225 0.08752 1.17432 0.81425 0.72609 0.61816 0.91947 0.87624 0.85548 0.20126 0.10970 0.10747 1.17435 0.81418 0.73900 0.61074 0.87535 0.86737 0.88496 0.13636 0.13383 0.14317 1.17432 0.81423 0.73369 0.63452 0.92572 0.84592 0.86261 0.22330 0.12791 0.09123 1.17424 0.81418 0.75102 0.51415 0.87753 0.88926 0.86807 0.00311 0.25195 0.23166 1.17435 0.81386 0.75565 0.42746 0.90767 0.85692 0.84122 -0.14979 -0.08797 -0.08663 1.17448 0.81382 0.74044 0.73972 0.93595 0.78152 0.81179 0.09001 0.09634 0.11131 1.17437 0.81402 0.75369 0.55510 0.92692 0.84283 0.84141 0.11502 0.14909 0.19264 1.17435 0.81406 0.75145 0.50882 0.91226 0.85742 0.85997 0.07519 0.10521 0.17052 1.17437 0.81409 0.75217 0.51736 0.90207 0.87186 0.84671 -0.01769 0.19597 0.16630 1.17449 0.81402 0.75050 0.63178 0.76354 0.87980 0.89143 -0.03091 0.09593 0.12120 0.51483 0.27818 0.51335 0.30047 0.51490 0.27891 0.51280 0.26984 0.51222 0.27147 0.51259 0.28073 0.51330 0.27328 0.51512 0.26096 0.51255 0.24626 0.51542 0.28352 0.51589 0.25916 0.51251 0.25274 0.51225 0.25628 0.51040 0.21386 0.50766 0.21437 0.51151 0.23427 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 Cl Cl N N 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 -0.074874 -0.059249 -0.076105 -0.019129 -0.367439 -0.387404 -0.386325 -0.402451 -0.379307 -0.433451 -0.375178 0.547253 -0.295409 -0.365098 -0.229251 -0.223231 -0.091770 0.206990 0.186182 0.206200 0.217358 0.216314 0.206688 0.213417 0.223926 0.241187 0.201064 0.224943 0.234753 0.231468 0.275740 0.277969 0.254220 0.00000 -2.23391136e+00 -4.88054797e-02 1.38988244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6780 -0.1241 0.3533 5.6904 -113.2597 -114.0565 -115.1604 0.4547 -0.3001 2.7561 0.8991 0.1023 -1.0015 0.4547 -0.3001 2.7561 -229.0544 -2.2306 56.3774 -52.5389 -21.4527 15.4552 -45.1744 6.4831 25.1110 4.0806 -7972.7434 -1102.9180 -931.6058 -274.1507 -80.0878 -151.5348 -241.9552 14.6785 -242.1459 -1472.5813 -1415.0877 -329.6510 -55.3559 25.5669 -51.3025 0 -1533.5632106 5.492E-9 2.897E-5 0.668495,0.0760919,-0.7445869,0.3380343,-0.2230999,2.0491172 C01 [X(C13H16Cl2N2)] -2.2339114 -0.0488055 0.1389882 @ -0.000024441 -0.000004922 -0.000005190 0.000034721 0.000010960 -0.000006770 0.000013994 0.000047239 -0.000009146 -0.000050819 0.000034426 0.000049090 -0.000053309 0.000022284 -0.000008556 0.000019897 0.000038286 -0.000032956 -0.000026588 0.000068405 0.000024872 0.000028287 -0.000048655 -0.000025448 0.000057213 -0.000054058 0.000045154 -0.000008311 -0.000092267 0.000001344 0.000123689 -0.000023788 -0.000036132 -0.000068554 -0.000030764 0.000000108 0.000031965 -0.000006454 -0.000024759 0.000047984 0.000026231 -0.000004100 -0.000048430 0.000041551 0.000039725 -0.000032893 0.000002583 0.000017089 0.000007382 -0.000020964 -0.000011455 0.000003616 0.000001128 0.000002205 0.000013418 0.000003593 -0.000002639 -0.000005141 -0.000004867 0.000012194 -0.000013953 -0.000002148 0.000014813 0.000000543 -0.000012267 -0.000000256 0.000007977 -0.000013932 -0.000003746 0.000001515 -0.000000359 0.000014190 -0.000008591 0.000012049 0.000011967 -0.000005197 0.000000710 -0.000002771 0.000002293 0.000003419 -0.000012906 -0.000008912 0.000010788 -0.000025896 -0.000008108 0.000008005 -0.000014947 -0.000023947 0.000003295 -0.000002740 -0.000010343 -0.000009469 -0.000002548 0.000001701 -0.000002965 -0.000006794 0.000001342 -0.000007071 0.000007001 255.05849999999987 AuxInfo=1/0/N:5,6,7,8,14,16,9,10,15,11,12,17,13,2,1,4,3/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000255904 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.05849999999987 0 1 AuxInfo=1/0/N:5,6,7,8,14,16,9,10,15,11,12,17,13,2,1,4,3/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5826.inp" -scrdir="/scratch/" chk=000255904-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 000255904 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 35 35 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000258 0.000067 0.100614 0.029342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.318306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.0700871480 218 496 218 71 71 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 33 33 33 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 0 255.05849999999987 AuxInfo=1/0/N:5,6,7,8,14,16,9,10,15,11,12,17,13,2,1,4,3/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539356 0.000000 5.266912 8.235827 0.000000 4.473439 6.887250 1.360302 0.000000 7.190643 10.291476 3.039669 3.935008 0.000000 5.905924 9.443294 2.919597 3.534613 1.555497 0.000000 7.251140 9.623760 2.533212 3.262880 1.550967 2.599264 0.000000 5.087400 9.299149 2.562325 3.293721 2.632864 1.551457 3.457193 0.000000 6.678419 9.111948 1.476283 2.400343 2.611176 3.238613 1.548918 3.414221 0.000000 5.125655 9.025552 1.478959 2.512088 3.056978 2.612953 3.264404 1.559818 2.534989 0.000000 3.146132 6.136640 2.344060 1.329509 4.742814 3.923531 4.378427 3.399134 3.641496 2.888983 0.000000 2.831649 4.672479 3.677640 2.412764 5.963383 5.115005 5.464065 4.753139 4.802527 4.353103 1.464162 0.000000 1.836991 4.092009 4.871515 3.721271 7.024298 5.961035 6.717756 5.459139 6.111363 5.256659 2.528733 1.422487 0.000000 4.133514 4.106157 4.225674 2.868476 6.442012 5.845906 5.640033 5.751148 5.010863 5.243659 2.527507 1.429976 2.418873 0.000000 2.767660 2.789640 6.145257 4.904666 8.260145 7.220814 7.860804 6.827694 7.290899 6.638689 3.834443 2.492233 1.407460 2.826949 0.000000 4.640925 2.801622 5.630893 4.273545 7.755742 7.117377 6.939009 7.060724 6.373534 6.621863 3.823998 2.482879 2.804802 1.405251 2.460422 0.000000 4.081181 1.823316 6.437272 5.098644 8.558714 7.705979 7.931838 7.506611 7.377157 7.202245 4.313326 2.849165 2.410384 2.424718 1.406820 1.411348 0.000000 7.988572 10.898724 4.090416 4.862889 1.107298 2.178426 2.163841 3.511508 3.530772 4.141336 5.648029 6.767295 7.799139 7.164025 8.973748 8.411410 9.224256 0.000000 7.651309 11.080145 3.305508 4.451327 1.110332 2.201475 2.197916 2.746229 2.847378 2.994201 5.257566 6.595577 7.637698 7.160674 8.938643 8.521513 9.307534 1.771230 0.000000 6.350650 10.057433 4.010962 4.567073 2.190009 1.107369 3.488660 2.161702 4.306760 3.527562 4.796980 5.901101 6.587980 6.686977 7.808780 7.887114 8.370386 2.343966 2.707428 0.000000 5.420778 8.495950 2.883156 3.064019 2.174369 1.108334 2.654623 2.181448 3.289836 3.009471 3.386756 4.372765 5.239073 4.994875 6.408582 6.199211 6.802173 2.664921 3.078013 1.770918 0.000000 6.983609 8.888616 2.864449 3.125478 2.174610 2.782672 1.107966 3.827959 2.173768 3.795341 4.165475 5.022443 6.270063 5.045156 7.299343 6.251971 7.266775 2.524447 3.100349 3.606562 2.392853 0.000000 8.338808 10.454791 3.455194 4.209692 2.191944 3.543311 1.109135 4.442199 2.162738 4.184748 5.402767 6.439372 7.738003 6.472537 8.838653 7.728648 8.809926 2.432358 2.572797 4.298199 3.674699 1.781002 0.000000 5.793851 10.315945 3.429854 4.320048 3.026075 2.190078 4.116375 1.107958 4.125194 2.164001 4.411018 5.776563 6.390164 6.824834 7.770626 8.131942 8.527495 3.788077 2.779850 2.406299 3.079597 4.652645 4.964825 0.000000 4.155898 8.661133 3.085471 3.410183 3.547924 2.172691 4.278419 1.106262 4.188522 2.204450 3.084974 4.278796 4.738647 5.436647 6.088227 6.648282 6.905998 4.327512 3.811219 2.540590 2.402451 4.426110 5.330474 1.773584 0.000000 6.950827 8.701692 2.088841 2.483733 3.548269 4.162075 2.188525 4.383204 1.103183 3.417071 3.810055 4.719689 6.111913 4.625146 7.158365 5.909679 7.046731 4.340924 3.881975 5.233016 3.992492 2.447469 2.532088 5.171006 5.032834 0.000000 7.336936 10.037203 2.097511 3.257273 2.939679 3.760597 2.186942 3.723678 1.107367 2.680876 4.412033 5.658178 6.922026 5.939626 8.146600 7.309574 8.289801 3.858907 2.744636 4.760327 4.081715 3.085889 2.450936 4.179563 4.631295 1.790559 0.000000 6.160346 10.026827 2.072673 3.343496 3.077588 3.088868 3.334759 2.193053 2.571032 1.104147 3.911205 5.365883 6.311253 6.161158 7.685796 7.555227 8.206437 4.143890 2.636661 3.931735 3.719632 4.129703 4.035858 2.342586 3.064379 3.527194 2.250090 0.000000 4.511041 8.726238 2.117932 2.765982 4.151304 3.523778 4.308191 2.204382 3.391942 1.108320 2.736092 4.126186 4.840238 5.174760 6.229554 6.491292 6.920044 5.223086 4.059548 4.341614 3.809231 4.753971 5.229167 2.661716 2.401850 4.099350 3.488656 1.775750 0.000000 2.633869 6.707028 2.656159 2.143465 4.828789 3.793858 4.793094 2.913833 4.100129 2.588842 1.099088 2.193625 2.732856 3.491044 4.138425 4.674525 4.910927 5.761209 5.210309 4.543250 3.466388 4.730872 5.860234 3.795765 2.384220 4.499613 4.710442 3.651851 2.176318 0.000000 4.990685 4.977747 3.780179 2.507730 5.937671 5.596742 4.935263 5.648436 4.289529 5.016164 2.711966 2.160817 3.403961 1.093982 3.920784 2.176329 3.424532 6.642738 6.652634 6.519616 4.780794 4.344545 5.659080 6.727536 5.543662 3.745007 5.230526 5.817262 5.118242 3.797522 0.000000 2.874621 2.931082 7.049157 5.866894 9.098243 7.956232 8.809803 7.487413 8.260214 7.395526 4.707910 3.476508 2.179743 3.919290 1.092355 3.453514 2.183780 9.799600 9.755355 8.454181 7.178599 8.263160 9.816099 8.361446 6.647037 8.186868 9.088733 8.452016 6.904405 4.824087 5.013085 0.000000 5.734247 2.933143 6.256988 4.929593 8.290355 7.803685 7.327207 7.874472 6.800693 7.382924 4.704321 3.472812 3.898325 2.178075 3.447685 1.093541 2.179144 8.887816 9.086114 8.595636 6.858937 6.583982 8.003104 8.962956 7.549714 6.190622 7.742263 8.255720 7.331821 5.635366 2.521896 4.353805 0.000000 C13H16Cl2N2 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 0 255.05849999999987 AuxInfo=1/0/N:5,6,7,8,14,16,9,10,15,11,12,17,13,2,1,4,3/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClClNN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s12;s12;s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7305512 0.1613066 0.1417120 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= 10153 NPrTT= 49858 LenC2= 8747 LenP2D= 27836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.00D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 208 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1533.25666867830 -1533.30559937095 -0.048930692648 -1533.49954742371 -0.193948052756 -1533.40464959001 0.094897833695 -1533.55157627730 -0.146926687284 -1533.56177166183 -0.010195384533 -1533.56297365944 -0.001201997614 -1533.56312679662 -0.000153137172 -1533.56313119408 -0.000004397469 -1533.56318922616 -0.000058032078 -1533.56318941072 -0.000000184557 -1533.56318928999 0.000000120732 -1533.56318964876 -0.000000358773 -1533.56318967063 -0.000000021868 -1533.56318967423 -0.000000003597 -1533.56318967457 -0.000000000339 -1533.56318967460 -0.000000000031 -1533.56318967461 -0.000000000012 -1533.56318967 18 1.527823039856e+03 -6.339826993975e+03 1.914370677296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 9.67D+02 2.72D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.97D+02 2.81D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 8.96D-01 1.40D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.12D-03 4.73D-03. 62 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.50D-07 4.39D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.13D-11 4.14D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.66D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.689 -4.798 174.188 18.910 2.172 101.903 582.092 7.701 334.734 71.011 8.575 163.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2211.900S 2018-02-12T21:18:37.000+01:00 -100.70497 -100.70117 -14.05311 -14.03554 -9.96979 -9.96694 -9.94245 -9.93653 -9.93198 -9.92531 -9.92431 -9.91898 -9.91403 -9.90647 -9.90241 -9.90227 -9.90010 -9.18398 -9.18017 -7.00956 -7.00594 -6.99604 -6.99586 -6.99219 -6.99188 -0.93735 -0.82139 -0.79090 -0.78232 -0.74767 -0.72508 -0.71324 -0.68669 -0.67468 -0.63095 -0.61332 -0.58034 -0.56228 -0.53455 -0.51703 -0.49850 -0.47433 -0.46326 -0.44023 -0.43163 -0.42351 -0.41401 -0.40690 -0.39085 -0.38914 -0.38508 -0.37481 -0.37065 -0.36039 -0.35718 -0.33619 -0.33053 -0.32495 -0.31844 -0.30989 -0.30511 -0.29591 -0.28770 -0.28230 -0.27473 -0.27395 -0.26665 -0.23462 -0.22682 -0.22470 -0.17140 -0.07254 -0.04745 -0.03300 0.00164 0.00742 0.06648 0.07697 0.08220 0.08828 0.10074 0.10500 0.10982 0.11400 0.11981 0.12649 0.13050 0.13245 0.14505 0.15211 0.15784 0.16143 0.16383 0.17396 0.18566 0.19082 0.19522 0.20330 0.21480 0.21978 0.22288 0.24107 0.25183 0.25556 0.26173 0.26629 0.27084 0.28160 0.28751 0.29218 0.30373 0.31040 0.31930 0.32474 0.32961 0.33646 0.34476 0.34971 0.35334 0.35643 0.36452 0.37157 0.38009 0.38908 0.39036 0.39639 0.39971 0.40892 0.41149 0.41468 0.42673 0.43152 0.43372 0.45544 0.47916 0.48894 0.49502 0.50280 0.51697 0.52457 0.52749 0.54522 0.56277 0.58193 0.58948 0.61157 0.62368 0.63487 0.64842 0.66993 0.68528 0.69870 0.70215 0.70872 0.73776 0.74944 0.75983 0.79308 0.81105 0.84906 0.86480 0.87819 0.90459 0.91956 0.93980 0.94991 0.96351 0.98115 0.98445 1.00044 1.00835 1.03904 1.06649 1.08869 1.09473 1.10014 1.10690 1.11573 1.13068 1.14952 1.15310 1.17321 1.18928 1.22098 1.24450 1.27158 1.30198 1.31283 1.37996 1.43410 1.45404 1.49037 1.60554 5.87240 5.88237 5.90393 5.91004 5.91505 5.93629 8.77904 8.85684 22.26506 22.45180 22.50146 22.53072 22.57009 22.57975 22.60957 22.63661 22.66284 22.67092 22.68255 22.70288 22.77412 31.42974 31.56357 217.67372 217.76649 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 Cl Cl N N 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 -0.074888 -0.059278 -0.076030 -0.019173 -0.367468 -0.387360 -0.386479 -0.402686 -0.379170 -0.433561 -0.375065 0.547176 -0.295408 -0.364934 -0.229361 -0.223254 -0.091676 0.206986 0.186189 0.206212 0.217376 0.216351 0.206725 0.213476 0.223995 0.241177 0.201006 0.224960 0.234778 0.231457 0.275704 0.277993 0.254233 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 Cl Cl N N C C C C C C C C C C C C C -0.074888 -0.059278 -0.076030 -0.019173 0.025707 0.036228 0.036597 0.034785 0.063013 0.026178 -0.143608 0.547176 -0.295408 -0.089230 0.048632 0.030978 -0.091676 0.00000 -2.23306757e+00 -1.48045172e-01 -6.67121093e-02 3.11689292e+02 -4.79825238e+00 1.74188309e+02 1.89098310e+01 2.17176734e+00 1.01903065e+02 -11.9391 -3.7691 0.0023 0.0024 0.0028 5.1089 23.9822 31.2445 60.6318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3560 30.4422 60.5900 64.0913 120.2488 143.4716 162.9044 167.8024 190.3890 232.2206 250.2332 275.3953 297.3978 326.3705 348.8021 365.3300 367.8576 397.3317 424.4642 451.2761 477.5989 510.1973 537.0987 549.5963 593.2500 645.1424 711.0958 711.9215 738.6393 754.6181 798.3304 830.7878 840.4065 853.4056 861.8204 872.8378 878.5719 902.9434 961.9243 972.9774 978.7225 1003.0891 1015.7270 1051.5726 1077.2320 1089.0110 1100.7652 1129.7556 1137.8440 1171.0953 1183.9369 1216.7042 1232.2846 1238.8300 1263.8735 1269.2491 1292.6924 1316.1229 1327.1910 1336.9581 1343.5159 1347.0435 1350.4394 1356.8463 1361.9224 1384.3829 1401.8158 1450.2343 1458.1517 1458.6609 1468.8693 1470.2821 1477.9978 1482.8400 1538.6433 1561.1432 1590.7105 2965.2389 2973.8748 2976.1992 2979.3151 2989.6685 2991.6791 3023.7808 3031.1200 3037.2874 3042.1957 3062.5387 3078.3496 3084.6079 3155.9123 3176.0379 3184.1295 4.7493 5.1226 4.7737 5.4333 3.2069 2.6846 5.6705 8.3958 5.3840 4.3296 3.9199 3.3393 2.2925 3.4836 3.8103 6.5880 4.9743 4.7583 2.4079 3.4351 2.2493 3.6630 2.7998 3.8055 3.5350 6.8384 4.4221 3.9691 1.3968 2.7377 3.0573 1.3639 2.7067 1.7825 1.3921 2.9332 1.6961 1.8712 2.0871 1.3541 2.0518 1.9768 3.7410 2.0988 2.1820 2.2471 2.1133 1.7750 1.5470 1.6171 1.5879 1.5493 1.4977 1.2945 1.5683 1.2739 1.4006 1.3572 1.3684 1.4273 1.4058 2.5843 1.4028 1.4105 1.4339 2.5928 2.8719 1.1690 1.9792 1.1088 1.1045 1.1355 1.0868 1.1674 6.6988 6.2241 7.3234 1.0626 1.0627 1.0599 1.0623 1.0649 1.0662 1.0996 1.0953 1.1003 1.1014 1.1007 1.1005 1.0868 1.0879 1.0969 1.0935 0.0015 0.0028 0.0103 0.0131 0.0273 0.0326 0.0887 0.1393 0.1150 0.1376 0.1446 0.1492 0.1195 0.2186 0.2731 0.5181 0.3966 0.4426 0.2556 0.4122 0.3023 0.5618 0.4759 0.6773 0.7330 1.6769 1.3175 1.1852 0.4490 0.9185 1.1480 0.5546 1.1264 0.7649 0.6092 1.3166 0.7713 0.8989 1.1378 0.7553 1.1580 1.1719 2.2740 1.3674 1.4919 1.5701 1.5087 1.3348 1.1800 1.3067 1.3114 1.3513 1.3400 1.1705 1.4760 1.2091 1.3790 1.3852 1.4201 1.5031 1.4950 2.7628 1.5072 1.5299 1.5670 2.9277 3.3251 1.4485 2.4794 1.3900 1.4040 1.4463 1.3988 1.5124 9.3437 8.9375 10.9181 5.5050 5.5376 5.5313 5.5556 5.6081 5.6224 5.9238 5.9290 5.9807 6.0058 6.0826 6.1445 6.0926 6.3841 6.5190 6.5321 0.4016 0.4039 0.3178 0.6074 0.7345 1.6598 0.1452 0.5138 0.0428 1.1758 0.0046 8.4713 0.3337 3.5832 6.1345 10.9291 1.4927 11.0028 0.4371 8.6632 8.9384 23.2766 7.5484 13.8610 7.0327 2.1180 19.8592 13.5026 17.9640 5.7839 3.9534 21.9105 23.6878 2.3718 19.3792 32.3568 46.9239 31.3298 5.8268 1.8624 0.1349 23.5320 45.8080 1.9454 62.8146 7.7734 40.3705 5.1733 26.4733 19.8653 12.3370 3.0622 30.3206 2.0531 3.3591 3.7333 13.3535 13.6023 6.9291 2.6503 15.7086 11.4726 12.2899 37.3876 1.4823 66.0171 70.6715 6.7234 53.2795 4.2339 17.0273 13.8294 14.7558 11.9906 250.3415 149.5762 6.8327 32.1815 38.2930 4.1489 34.0248 42.3847 71.0068 41.2294 54.0280 46.0744 52.4348 68.3818 18.6282 34.0914 0.4724 3.6931 0.5855 17 17 7 7 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 -0.09 -0.03 0.15 -0.02 0.02 0.02 -0.02 -0.05 -0.06 -0.02 -0.05 -0.04 0.14 0.09 0.11 0.18 0.12 -0.07 0.08 0.05 0.13 0.05 0.05 -0.16 -0.03 -0.04 0.07 0.00 -0.05 -0.13 -0.02 -0.04 -0.08 -0.02 -0.03 -0.06 -0.05 -0.02 0.03 0.01 -0.02 -0.13 -0.05 -0.01 0.06 0.01 0.00 -0.11 -0.02 0.00 -0.01 0.23 0.16 0.18 0.08 0.05 0.15 0.27 0.17 -0.06 0.22 0.14 -0.14 0.12 0.08 0.08 0.06 0.05 0.23 0.01 -0.01 -0.15 0.04 0.12 -0.26 -0.06 -0.06 0.08 -0.08 -0.06 0.12 -0.02 -0.07 -0.09 -0.01 -0.10 -0.19 -0.02 -0.04 -0.12 0.03 -0.02 -0.20 -0.07 0.00 0.14 0.03 0.00 -0.16 0.01 0.03 -0.11 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