Gaussian 09 GINC-KIMIK2097 CBGUSER 000004878 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.6469999999998 0 1 AuxInfo=1/0/N:8,9,10,16,17,19,20,18,14,21,12,13,15,11,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:37ClNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s7;s7;s7;s2s4;s11;s3s12;s13;s5s6s12;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13006.inp" -scrdir="/scratch/" chk=000004878.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004878 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 19 19 20 20 21 3 7 11 13 11 18 15 18 15 34 35 8 9 10 22 23 24 25 26 27 28 29 30 12 13 15 14 16 17 19 31 20 32 33 21 36 21 37 1.7209 1.3243 1.4889 1.3366 1.3376 1.3426 1.3506 1.3548 1.3544 1.4067 1.0093 1.0112 1.5449 1.545 1.5488 1.0963 1.0942 1.0963 1.0943 1.0964 1.0964 1.0962 1.0963 1.0964 1.3838 1.4073 1.3909 1.4412 1.3923 1.3925 1.3949 1.0873 1.3948 1.0873 1.0848 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 11 15 15 15 34 2 2 2 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 4 11 11 13 3 3 12 13 13 16 5 5 6 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 2 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 7 11 11 13 18 18 34 35 35 8 9 10 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 12 12 13 15 15 12 14 14 16 17 17 6 12 12 19 31 31 20 32 32 5 33 33 21 36 36 21 37 37 19 20 20 117.8373 116.8167 125.346 101.7582 110.6134 117.4552 121.4039 118.7354 119.8607 109.7197 109.7427 113.9521 109.6554 106.85 106.8038 111.0757 112.549 110.9474 106.755 107.7607 107.514 112.5097 111.0949 110.9436 106.7912 107.4813 107.7833 111.4239 111.289 111.3032 107.4615 107.4584 107.703 128.5201 104.4795 127.0005 104.2345 117.0436 138.7219 112.7112 119.7978 127.491 119.8165 119.8145 120.3689 119.6089 119.096 121.2951 119.8084 121.0484 119.1432 119.8104 121.0404 119.1492 128.7914 115.6683 115.5404 120.0094 119.1897 120.8009 120.0086 119.1886 120.8027 119.9986 120.007 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 3 3 3 11 11 11 3 3 7 7 2 2 18 18 11 11 18 18 15 15 34 34 35 35 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 2 2 4 4 11 11 15 15 11 11 13 13 3 3 12 12 13 13 17 17 13 13 16 16 14 14 31 31 14 14 32 32 16 16 36 36 17 17 37 37 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 7 7 7 7 7 7 11 11 11 11 13 13 11 11 18 18 15 15 18 18 15 15 15 15 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 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 13 8 9 10 8 9 10 4 12 4 12 12 14 2 12 5 33 6 12 4 33 5 12 5 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 15 13 15 3 14 3 14 5 6 5 6 16 17 16 17 19 31 19 31 20 32 20 32 21 36 21 36 21 37 21 37 1 20 1 20 1 19 1 19 179.9959 0.008 -119.9922 119.4589 -0.2453 59.9946 -60.5543 179.7415 179.9926 -0.009 0.0057 -179.9959 -0.0037 179.9868 179.9993 0.0012 0.0059 -179.9987 179.9442 0.0003 -0.0068 179.9978 -179.9253 0.0173 -0.0133 179.9293 176.044 -64.3168 56.2044 -63.3543 56.2849 176.8062 52.0455 171.6847 -67.7941 64.0189 -176.309 -56.4308 -56.569 63.1032 -177.0186 -171.9981 -52.3259 67.5523 -179.9773 -60.0542 60.0938 -58.6237 61.2994 -178.5525 58.6726 178.5957 -61.2563 0.0056 179.9949 -179.996 -0.0067 -0.0013 -179.9909 -179.9868 0.0236 0.0055 -179.9373 179.9898 0.0469 -89.9967 90.0818 89.9922 -89.9292 -179.9227 0.0239 -0.0017 179.9449 179.9278 -0.0193 0.0068 -179.9403 -0.004 179.9768 -179.9517 0.0291 -0.0061 -179.9778 179.942 -0.0297 179.9734 0.0047 -0.0072 -179.9758 -179.9683 0.0003 0.003 179.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11549 LenP2D= 37066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.60D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00260 0.00516 0.01478 0.01543 0.01604 0.01604 0.01918 0.01985 0.02012 0.02151 0.02154 0.02157 0.02157 0.02158 0.02164 0.02172 0.02175 0.02182 0.02233 0.02270 0.02321 0.02343 0.02401 0.02431 0.04601 0.05389 0.05454 0.05455 0.05488 0.05644 0.05651 0.05683 0.06762 0.15048 0.15160 0.15692 0.15835 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16141 0.16276 0.17872 0.22000 0.23188 0.23299 0.24789 0.24993 0.24996 0.25000 0.25000 0.25000 0.25206 0.26567 0.27163 0.27983 0.28086 0.29808 0.31031 0.34048 0.34082 0.34088 0.34089 0.34096 0.34101 0.34171 0.34326 0.34566 0.35077 0.35124 0.35158 0.35163 0.35430 0.36900 0.39663 0.41342 0.42306 0.42612 0.43052 0.45043 0.45701 0.45810 0.46053 0.46239 0.46491 0.46842 0.47425 0.51124 0.51812 0.52432 0.54487 0.55559 0.56127 0.58231 RFO step: Lambda=-9.28050100D-06. 1 2 3 0.00258887 0.00000378 0.00000000 0.00000184 0.00000061 0.00000061 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 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 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 3.44344 2.64840 2.84931 2.62277 2.57863 2.59531 2.57058 2.59320 2.59235 2.59232 1.92300 1.92515 2.93285 2.93286 2.91526 2.08756 2.08363 2.08770 2.08364 2.08758 2.08768 2.08756 2.08304 2.08302 2.70758 2.71337 2.70972 2.81567 2.68344 2.68345 2.67008 2.06945 2.67009 2.06946 2.06819 2.66178 2.06694 2.66178 2.06694 2.11614 1.93667 2.23037 1.85916 1.96357 2.05978 2.11871 2.06021 2.10426 1.88731 1.88726 1.90042 1.93109 1.92825 1.92829 1.91032 1.93156 1.93078 1.89704 1.89055 1.90280 1.93152 1.91039 1.93077 1.89694 1.90288 1.89056 1.89139 1.94483 1.94488 1.90066 1.90070 1.88060 2.23497 1.85966 2.18855 1.84438 2.02654 2.41227 1.92491 2.12150 2.23678 2.10599 2.10595 2.07110 2.04917 2.08759 2.14643 2.11258 2.08579 2.08477 2.11258 2.08581 2.08475 2.24034 2.02828 2.01456 2.07231 2.10845 2.10242 2.07230 2.10846 2.10241 2.07884 2.07884 2.12551 -3.14130 -0.00014 -2.09630 2.09523 -0.00055 1.04580 -1.04585 3.14156 -3.14135 0.00016 -0.00023 3.14128 0.00006 -3.14155 3.14148 -0.00002 0.00013 3.14154 -3.14158 -0.00001 -0.00012 -3.14153 -3.14149 0.00013 0.00005 -3.14152 -3.13279 -1.04239 1.06851 -1.06891 1.02149 3.13239 1.07218 -3.12060 -1.00971 1.04279 3.13308 -1.06816 -1.02111 1.06917 -3.13207 3.12100 -1.07190 1.01004 -3.14156 -1.05063 1.05063 -1.07131 1.01961 3.12088 1.07142 -3.12084 -1.01958 -0.00011 3.14158 3.14140 -0.00009 0.00003 -3.14154 3.14149 -0.00008 0.00010 -3.14152 -3.14134 0.00023 -1.57811 1.58208 1.56345 -1.55954 -3.12333 0.02820 0.00003 -3.13162 3.12331 -0.02827 -0.00005 3.13155 0.00168 -3.13553 3.13334 -0.00387 -0.00164 3.13552 -3.13325 0.00391 3.13927 -0.00347 -0.00669 3.13375 -3.13929 0.00346 0.00672 -3.13372 0.00038 0.00039 -0.00039 -0.00131 -0.00048 -0.00011 0.00007 -0.00017 -0.00008 -0.00002 -0.00005 -0.00003 -0.00033 -0.00033 0.00027 -0.00001 0.00011 -0.00006 0.00011 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00058 0.00008 -0.00042 -0.00020 -0.00015 -0.00015 0.00019 -0.00005 0.00019 -0.00005 0.00001 -0.00013 -0.00005 -0.00013 -0.00005 -0.00013 0.00046 -0.00033 -0.00067 -0.00004 -0.00009 -0.00003 0.00003 0.00000 -0.00016 -0.00015 0.00026 0.00005 0.00000 -0.00001 -0.00002 0.00016 -0.00001 -0.00009 0.00003 -0.00007 0.00016 -0.00003 -0.00001 -0.00008 -0.00007 0.00003 0.00006 0.00010 0.00009 -0.00009 -0.00009 -0.00008 -0.00015 0.00012 0.00003 -0.00019 0.00011 0.00009 0.00028 -0.00014 -0.00014 -0.00009 -0.00009 0.00018 -0.00015 0.00009 0.00007 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00009 0.00006 0.00004 -0.00011 0.00004 0.00007 -0.00011 0.00004 0.00007 -0.00010 -0.00010 0.00020 0.00000 0.00000 -0.00005 0.00006 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00014 0.00015 -0.00008 -0.00011 -0.00010 -0.00006 -0.00009 -0.00007 -0.00014 -0.00016 -0.00015 0.00011 0.00009 0.00010 0.00008 0.00006 0.00007 0.00000 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00025 0.00014 -0.00015 -0.00018 -0.00001 -0.00004 0.00003 -0.00004 0.00011 -0.00005 -0.00002 0.00004 0.00004 -0.00016 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00001 -0.00001 -0.00022 -0.00012 -0.00015 -0.00009 -0.00010 -0.00010 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00014 -0.00007 -0.00014 -0.00007 -0.00040 0.00008 0.00032 -0.00020 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 0.00005 0.00006 -0.00059 0.00027 0.00010 0.00010 0.00002 0.00005 0.00003 -0.00019 -0.00002 0.00010 0.00005 0.00001 0.00003 -0.00018 0.00009 -0.00002 0.00010 -0.00003 -0.00003 -0.00006 -0.00006 0.00008 0.00002 -0.00006 0.00004 0.00007 0.00003 -0.00011 0.00011 -0.00002 -0.00009 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-0.00013 0.00006 0.00002 -0.00022 0.00022 -0.00013 -0.00005 0.00024 -0.00020 0.00005 -0.00003 0.00003 -0.00006 0.00106 0.00036 0.00082 -0.00317 -0.00387 -0.00341 -0.00154 -0.00224 -0.00178 -0.00073 -0.00131 -0.00113 0.00354 0.00296 0.00314 0.00189 0.00131 0.00149 0.00009 -0.00023 0.00045 -0.00029 -0.00061 0.00007 0.00042 0.00011 0.00078 0.00012 0.00010 0.00015 0.00013 -0.00001 0.00002 0.00001 0.00004 -0.00011 -0.00003 -0.00014 -0.00005 0.00116 0.00077 0.00112 0.00074 -0.00008 -0.00022 0.00029 0.00015 0.00007 0.00021 -0.00030 -0.00016 -0.00009 0.00001 0.00005 0.00015 0.00012 -0.00001 -0.00002 -0.00015 -0.00015 -0.00010 -0.00025 -0.00020 0.00013 0.00009 0.00026 0.00022 0.00279 0.00176 -0.00034 -0.00264 -0.00100 -0.00012 0.00012 -0.00018 -0.00012 0.00014 -0.00019 -0.00008 -0.00114 -0.00114 0.00065 -0.00010 0.00020 -0.00029 0.00019 -0.00010 -0.00027 -0.00014 -0.00008 -0.00006 -0.00151 -0.00004 -0.00115 -0.00043 -0.00046 -0.00045 0.00049 -0.00020 0.00049 -0.00019 0.00001 -0.00059 -0.00031 -0.00060 -0.00031 -0.00074 0.00104 -0.00030 -0.00208 -0.00011 -0.00025 -0.00007 0.00014 -0.00008 -0.00214 -0.00209 0.00215 -0.00029 0.00115 0.00111 -0.00010 0.00098 0.00002 -0.00116 0.00025 -0.00003 0.00102 -0.00016 0.00002 -0.00104 -0.00010 0.00022 0.00050 0.00062 0.00058 -0.00084 -0.00087 -0.00007 -0.00045 0.00035 0.00010 -0.00050 0.00030 0.00020 0.00120 -0.00041 -0.00079 -0.00049 -0.00051 0.00100 -0.00060 0.00020 0.00041 -0.00040 0.00003 0.00038 -0.00041 0.00004 0.00037 -0.00024 0.00032 -0.00008 -0.00093 0.00047 0.00046 -0.00092 0.00047 0.00046 -0.00083 -0.00083 0.00166 -0.00012 0.00017 -0.00108 0.00164 0.00029 -0.00143 0.00129 -0.00006 -0.00024 -0.00018 0.00008 0.00014 -0.00010 -0.00012 0.00006 0.00000 -0.00020 0.00021 -0.00013 -0.00006 0.00024 -0.00018 0.00004 -0.00004 0.00002 -0.00005 0.00083 -0.00005 0.00058 -0.00315 -0.00404 -0.00340 -0.00114 -0.00203 -0.00140 -0.00029 -0.00104 -0.00086 0.00373 0.00297 0.00316 0.00170 0.00095 0.00113 0.00009 -0.00026 0.00048 -0.00053 -0.00087 -0.00014 0.00065 0.00031 0.00105 0.00011 0.00009 0.00017 0.00015 -0.00001 0.00002 0.00002 0.00004 -0.00011 -0.00004 -0.00014 -0.00007 0.00117 0.00083 0.00114 0.00080 0.00002 -0.00011 0.00035 0.00021 -0.00004 0.00010 -0.00036 -0.00022 -0.00009 -0.00001 0.00004 0.00012 0.00012 0.00001 -0.00001 -0.00013 -0.00023 -0.00016 -0.00032 -0.00024 0.00022 0.00014 0.00033 0.00026 3.44623 2.65016 2.84897 2.62012 2.57763 2.59520 2.57070 2.59302 2.59223 2.59246 1.92280 1.92507 2.93171 2.93171 2.91591 2.08747 2.08382 2.08741 2.08382 2.08747 2.08741 2.08742 2.08296 2.08296 2.70607 2.71333 2.70857 2.81524 2.68299 2.68300 2.67057 2.06925 2.67059 2.06926 2.06820 2.66118 2.06663 2.66119 2.06663 2.11540 1.93771 2.23007 1.85707 1.96346 2.05953 2.11865 2.06035 2.10419 1.88517 1.88518 1.90257 1.93080 1.92940 1.92940 1.91022 1.93255 1.93080 1.89589 1.89079 1.90277 1.93254 1.91023 1.93080 1.89590 1.90278 1.89078 1.89189 1.94545 1.94546 1.89983 1.89983 1.88054 2.23452 1.86001 2.18865 1.84388 2.02684 2.41246 1.92610 2.12109 2.23599 2.10550 2.10545 2.07210 2.04856 2.08779 2.14684 2.11218 2.08582 2.08515 2.11217 2.08585 2.08512 2.24010 2.02861 2.01448 2.07138 2.10892 2.10288 2.07137 2.10893 2.10287 2.07801 2.07801 2.12717 -3.14142 0.00004 -2.09739 2.09687 -0.00026 1.04437 -1.04456 3.14150 -3.14159 -0.00002 -0.00015 3.14142 -0.00003 3.14151 3.14154 -0.00002 -0.00008 -3.14143 3.14148 -0.00007 0.00012 3.14148 -3.14145 0.00009 0.00007 -3.14157 -3.13196 -1.04244 1.06909 -1.07206 1.01746 3.12898 1.07104 -3.12263 -1.01110 1.04251 3.13203 -1.06902 -1.01739 1.07214 -3.12891 3.12270 -1.07096 1.01117 -3.14147 -1.05089 1.05111 -1.07184 1.01874 3.12074 1.07207 -3.12053 -1.01853 0.00000 -3.14151 3.14157 0.00006 0.00002 -3.14152 3.14150 -0.00004 -0.00001 -3.14155 -3.14148 0.00016 -1.57694 1.58290 1.56460 -1.55875 -3.12331 0.02809 0.00038 -3.13141 3.12328 -0.02817 -0.00041 3.13133 0.00159 -3.13553 3.13338 -0.00375 -0.00152 3.13553 -3.13326 0.00379 3.13904 -0.00363 -0.00701 3.13351 -3.13907 0.00360 0.00705 -3.13346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001308 0.000162 0.009218 0.002590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.417364e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 19 19 20 20 21 3 7 11 13 11 18 15 18 15 34 35 8 9 10 22 23 24 25 26 27 28 29 30 12 13 15 14 16 17 19 31 20 32 33 21 36 21 37 1.8222 1.4015 1.5078 1.3879 1.3646 1.3734 1.3603 1.3723 1.3718 1.3718 1.0176 1.0187 1.552 1.552 1.5427 1.1047 1.1026 1.1048 1.1026 1.1047 1.1048 1.1047 1.1023 1.1023 1.4328 1.4359 1.4339 1.49 1.42 1.42 1.4129 1.0951 1.413 1.0951 1.0944 1.4086 1.0938 1.4086 1.0938 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 7 2 11 15 15 15 34 2 2 2 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 4 11 11 13 3 3 12 13 13 16 5 5 6 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 2 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 7 11 11 13 18 18 34 35 35 8 9 10 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 12 12 13 15 15 12 14 14 16 17 17 6 12 12 19 31 31 20 32 32 5 33 33 21 36 36 21 37 37 19 20 20 121.2461 110.9629 127.791 106.5219 112.5044 118.0166 121.3934 118.0413 120.5653 108.1351 108.1323 108.8862 110.6435 110.4807 110.4828 109.4533 110.6705 110.6254 108.6927 108.3204 109.0223 110.6679 109.4571 110.6252 108.6865 109.0267 108.3212 108.3687 111.4307 111.4333 108.9 108.9019 107.7505 128.0545 106.5507 125.3948 105.6754 116.112 138.2126 110.2891 121.5529 128.158 120.6642 120.6623 118.6651 117.4086 119.6101 122.9813 121.0419 119.507 119.4488 121.0419 119.5083 119.4473 128.3621 116.212 115.4259 118.7344 120.8054 120.4597 118.734 120.8061 120.4594 119.1089 119.1085 121.7826 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 7 11 3 3 3 11 11 11 3 3 7 7 2 2 18 18 11 11 18 18 15 15 34 34 35 35 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 2 2 4 4 11 11 15 15 11 11 13 13 3 3 12 12 13 13 17 17 13 13 16 16 14 14 31 31 14 14 32 32 16 16 36 36 17 17 37 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 7 7 7 7 7 7 11 11 11 11 13 13 11 11 18 18 15 15 18 18 15 15 15 15 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 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 13 8 9 10 8 9 10 4 12 4 12 12 14 2 12 5 33 6 12 4 33 5 12 5 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 15 13 15 3 14 3 14 5 6 5 6 16 17 16 17 19 31 19 31 20 32 20 32 21 36 21 36 21 37 21 37 1 20 1 20 1 19 1 -179.9831 -0.0079 -120.1094 120.0478 -0.0312 59.92 -59.9229 179.9981 -179.9863 0.009 -0.0132 179.9822 0.0036 180.0023 179.9934 -0.0011 0.0074 -180.0029 180.0007 -0.0007 -0.0067 180.0035 -179.9941 0.0072 0.0028 -179.9958 -179.4955 -59.7243 61.221 -61.244 58.5271 179.4725 61.4315 -178.7973 -57.852 59.7477 179.512 -61.2013 -58.5055 61.2588 -179.4545 178.8202 -61.4155 57.8712 -179.9981 -60.1968 60.1968 -61.3816 58.4196 178.8133 61.3877 -178.8111 -58.4174 -0.0065 -180.0006 179.989 -0.0051 0.0018 -179.9968 179.9938 -0.0048 0.0058 -179.9956 -179.9856 0.013 -90.4191 90.6463 89.5793 -89.3553 -178.9538 1.6159 0.0018 -179.4285 178.9526 -1.62 -0.0029 179.4244 0.0965 -179.6524 179.5272 -0.2217 -0.0943 179.6519 -179.522 0.2241 179.8669 -0.1991 -0.3833 179.5507 -179.868 0.198 0.385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.021510 8.221316 3.809691 3.808081 4.369173 1.797352 1.791118 0.000000 10.290307 3.432889 3.846981 5.309518 7.437390 8.128304 2.162017 2.770627 2.770723 1.104690 4.709994 5.672412 5.193074 6.250211 7.024704 6.936252 6.939071 6.652463 8.119698 8.122140 8.632439 2.560442 3.782216 3.118105 3.782189 2.560478 3.118464 0.000000 8.776668 2.748614 2.668295 5.016188 6.764262 7.061968 2.199453 2.792246 3.513169 1.102297 4.086080 4.713884 3.978623 4.862597 6.115431 5.725002 5.334458 6.241049 6.820812 6.493984 7.136742 3.144172 3.803669 2.573011 4.366001 3.807025 3.794974 1.795624 0.000000 8.775968 2.748649 2.667886 5.016344 6.764258 7.061816 2.199478 3.513150 2.792310 1.102287 4.086135 4.713767 3.978272 4.862079 6.115342 5.330994 5.727153 6.241126 6.490935 6.822490 7.136080 3.807012 4.366026 3.794838 3.803827 3.144059 2.573262 1.795637 1.780721 0.000000 4.964986 4.393734 3.424118 5.648341 5.368195 4.104785 5.600440 6.847483 5.982811 5.711065 4.486209 3.542949 2.739248 2.178883 4.172141 1.095105 3.436309 5.916712 2.171898 3.925090 3.420445 7.739998 7.071090 6.915229 6.228326 6.975720 5.369302 6.741814 5.779040 5.065431 0.000000 4.964975 4.395208 3.427001 5.646597 5.363250 4.098072 5.603459 5.986319 6.849336 5.715824 4.485164 3.540245 2.739240 2.178906 4.167036 3.436322 1.095109 5.913277 3.925089 2.171890 3.420442 6.979934 6.230162 5.373929 7.071964 7.742647 6.916492 6.746950 5.071322 5.783302 4.342906 0.000000 10.664122 4.540577 5.556948 2.088861 2.090186 4.433948 5.209076 5.096724 5.096852 6.710300 3.267954 3.819404 5.207691 6.431322 3.319809 7.163735 7.161732 1.094441 8.417077 8.415355 8.955509 5.882113 4.155430 5.554506 4.155662 5.882393 5.554421 7.326457 7.081472 7.081611 6.940130 6.936509 0.000000 5.527012 4.873117 4.381702 4.873905 3.282374 1.017605 6.379560 6.994328 6.993946 7.080512 4.108189 2.703194 3.022924 2.742703 2.090855 3.128012 3.123555 4.434793 3.781790 3.778063 4.047144 8.084199 6.789549 6.863615 6.789415 8.083890 6.862687 8.155247 6.954144 6.953955 3.521966 3.514992 5.350528 0.000000 7.110603 5.610438 5.522440 4.764975 2.502834 1.018745 7.042883 7.459857 7.459505 8.028825 4.490056 3.367803 4.267568 4.394497 2.057579 4.781748 4.777527 3.868561 5.467148 5.463413 5.759364 8.536475 6.996910 7.440589 6.996776 8.536228 7.439689 9.036696 8.018645 8.018502 4.955041 4.947867 4.513025 1.768533 0.000000 2.922500 6.667941 5.487685 7.964916 7.280005 5.409954 7.879354 9.050853 8.414662 7.759007 6.773748 5.622605 4.712417 3.459436 5.990692 2.185335 3.923751 8.079988 1.093777 3.449168 2.177698 9.954017 9.337573 8.932042 8.715842 9.371087 7.794884 8.783360 7.604490 7.076546 2.511542 5.018806 9.101933 4.517373 6.082743 0.000000 2.922489 6.668919 5.489501 7.963659 7.276314 5.404805 7.881517 8.417513 9.051948 7.762544 6.773044 5.620880 4.712409 3.459449 5.987095 3.923756 2.185347 8.077438 3.449166 1.093778 2.177699 9.374590 8.717406 7.798748 9.338003 9.955767 8.932458 8.787340 7.081083 7.607506 5.018808 2.511537 9.099135 4.511881 6.076834 4.347457 0.000000 0.5114839 0.1488136 0.1236348 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= 239 239 239 240 240 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11440 LenP2D= 36543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1313.40023867430 -1313.48751630255 -0.087277628243 -1313.72958619024 -0.242069887691 -1313.71102887551 0.018557314732 -1313.77155315289 -0.060524277387 -1313.77646615744 -0.004913004542 -1313.77689915880 -0.000433001366 -1313.77696127477 -0.000062115973 -1313.77696967947 -0.000008404696 -1313.77701783412 -0.000048154654 -1313.77701811836 -0.000000284237 -1313.77701823551 -0.000000117151 -1313.77701858222 -0.000000346713 -1313.77701859357 -0.000000011347 -1313.77701859461 -0.000000001038 -1313.77701859478 -0.000000000169 -1313.77701859475 0.000000000030 -1313.77701859 17 1.309927904804e+03 -6.575925223169e+03 2.203963864668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 2818572288 MDV= 2326151665 LenX= 2326151665 LenY= 2326088724 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44139576e-01 -8.79094423e-02 1.14931477e-03 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045721702 -0.003358306 0.000003348 0.090769393 -0.062035742 0.000060784 -0.032741442 -0.005061636 -0.000029844 0.019057478 0.011175462 -0.000052804 -0.008970051 0.015029076 -0.000011507 0.030940198 -0.004796266 -0.000052957 0.029079490 -0.015348770 -0.000049378 0.001304576 0.006256846 0.004451940 0.001127073 0.006449407 -0.004512892 -0.015868482 0.005979674 -0.000000140 0.012050594 0.001429282 -0.000034149 -0.022482980 -0.003558395 -0.000016696 -0.034665671 0.003855865 -0.000003329 0.000750331 0.001798867 0.000134671 -0.042233076 0.030416081 0.000127350 -0.006270137 0.000403570 -0.010039639 -0.006102965 0.000446433 0.009920615 0.016683229 0.005498954 -0.000022298 -0.005686916 -0.000367988 -0.014050429 -0.005733490 -0.000327944 0.014130770 0.029194896 0.002136192 -0.000072205 0.002155210 -0.005374611 -0.001976414 0.000268277 0.006698609 -0.002198772 -0.004150599 -0.001926405 0.004840320 0.000387351 0.006683159 0.002138757 0.002153837 -0.005268085 0.002019810 -0.004157116 -0.002019795 -0.004758559 0.007217744 0.002514837 -0.000023728 -0.004086648 -0.000876440 0.003461943 -0.004045864 -0.000846171 -0.003340489 0.003953993 -0.000088324 -0.003183270 0.003941731 -0.000090605 0.003177275 0.005003579 0.005058934 -0.000003368 -0.004548201 -0.005921933 -0.000004698 0.000960726 0.006578405 -0.000010340 -0.004771020 -0.000572790 -0.003616135 -0.004763347 -0.000569446 0.003596457 0.090769393 0.015217557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1313.81083607732 -1313.81095829205 -0.000122214733 -1313.81094452505 0.000013767002 -1313.81096206981 -0.000017544760 -1313.81104893349 -0.000086863683 -1313.81104862664 0.000000306854 -1313.81104918747 -0.000000560828 -1313.81104949722 -0.000000309748 -1313.81104956102 -0.000000063808 -1313.81104956162 -0.000000000596 -1313.81104956175 -0.000000000129 -1313.81104956176 -0.000000000014 -1313.81104956 12 1.308375750881e+03 -6.497534683077e+03 2.165800907154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 2818572288 MDV= 2326151665 LenX= 2326151665 LenY= 2326088724 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97462 1.01035 1.08861 0.92744 1.78177 1.80235 1.80340 0.22890 0.22788 0.22720 0.65672 0.91231 0.93225 0.56034 0.97813 0.96872 1.15932 0.83084 0.83365 0.75130 0.93019 0.97032 1.13017 0.06702 0.14402 0.41360 1.16006 0.82991 0.90786 0.85222 0.79912 1.12606 0.89244 -0.04899 0.21817 0.28997 1.15974 0.83029 0.88363 0.75759 1.10125 0.93908 0.89261 0.24767 -0.07480 0.31278 1.15972 0.83039 0.88305 0.73258 0.91122 1.12957 0.89967 -0.09067 0.29747 0.32038 1.15907 0.83131 0.82077 0.74397 0.96923 0.99447 1.18916 0.17498 0.21264 0.52661 1.17449 0.81402 0.74414 0.44083 0.79034 0.82965 0.89660 0.00983 0.00871 -0.00487 1.17424 0.81427 0.72453 0.70686 0.90123 0.94251 0.86862 0.19555 0.22650 0.14856 1.17424 0.81427 0.72453 0.70684 0.90135 0.94253 0.86847 0.19570 0.22654 0.14836 1.17424 0.81424 0.72664 0.69971 0.92483 0.85231 0.93624 0.17650 0.15224 0.24817 1.17428 0.81397 0.76402 0.27616 0.92017 0.84165 0.82937 0.10941 -0.05952 0.20013 1.17418 0.81387 0.74134 0.46341 0.89943 0.90626 0.86484 -0.00876 -0.04650 0.26846 1.17425 0.81384 0.75079 0.43678 0.90952 0.86160 0.84012 -0.14933 0.08783 0.27319 1.17433 0.81390 0.75189 0.44082 0.90330 0.78574 0.91704 -0.12507 0.23413 -0.20982 1.17442 0.81390 0.77454 0.29815 0.85854 0.91662 0.76494 -0.05890 0.15403 0.17367 1.17442 0.81398 0.75500 0.55471 0.91492 0.75034 0.93763 0.05992 0.23888 0.16758 1.17442 0.81398 0.75498 0.55475 0.91493 0.75041 0.93757 0.06002 0.23914 0.16743 1.17447 0.81420 0.78276 0.47466 0.91159 0.89491 0.74731 0.18395 0.19313 0.21237 1.17438 0.81408 0.75331 0.52250 0.91926 0.76928 0.92762 0.02530 0.23003 0.07091 1.17438 0.81408 0.75331 0.52246 0.91923 0.76927 0.92766 0.02519 0.22994 0.07116 1.17452 0.81398 0.75128 0.65226 0.75155 0.82065 0.95671 -0.04649 0.25157 -0.01215 0.51005 0.27806 0.50744 0.22665 0.51016 0.27250 0.50744 0.22667 0.51005 0.27806 0.51016 0.27249 0.51024 0.28438 0.50965 0.25876 0.50965 0.25874 0.51308 0.23002 0.51308 0.23000 0.51604 0.23760 0.48849 0.16592 0.48600 0.17960 0.51096 0.22924 0.51096 0.22923 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 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048834 -0.230421 -0.026831 -0.049840 -0.073379 -0.622213 0.296261 -0.702874 -0.702844 -0.705123 0.130347 -0.076529 0.001423 0.313736 0.130088 -0.367385 -0.367644 -0.389353 -0.206684 -0.206680 -0.113870 0.211893 0.265915 0.217341 0.265886 0.211897 0.217344 0.205383 0.231592 0.231612 0.256903 0.256921 0.246361 0.345586 0.334402 0.259801 0.259814 0.00000 -2.57262977e-01 -4.39086283e-02 -8.16600704e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6539 -0.1116 -0.0002 0.6634 -136.4805 -132.0842 -123.7705 -13.7474 0.0143 0.0338 -5.7021 -1.3057 7.0079 -13.7474 0.0143 0.0338 188.0200 37.9747 -0.0435 32.7505 4.1586 -0.0697 9.3548 1.0573 -0.0748 -0.0898 -8840.4200 -2366.1382 -525.2858 -106.9394 1.6835 -129.1456 0.5081 1.2998 0.7205 -1712.6517 -1406.6055 -509.2940 0.4825 0.6414 16.3936 0 -1313.8110496 8.563E-9 3.031E-4 -4.2393958,-0.9707891,5.210185,-10.22087,0.0106442,0.0251451 C01 [X(C15H16Cl1N5)] -0.257263 -0.0439086 -0.0000817 @ -0.000383354 -0.000020463 -0.000000194 0.000594174 0.001947320 -0.000017107 -0.000837173 -0.000434889 -0.000001901 -0.000069051 -0.000214866 -0.000002130 -0.000144245 -0.000051477 -0.000004709 0.000027804 0.000112426 0.000000064 -0.000190834 -0.000194870 -0.000000063 -0.000393689 0.000057251 -0.000316964 -0.000377008 0.000058120 0.000327444 0.000119085 -0.000093700 0.000004796 -0.000383720 -0.001133903 0.000003238 0.000370865 0.000578353 0.000009259 0.000596217 -0.000384587 0.000005551 -0.000206203 0.000029531 -0.000005196 0.000204846 -0.000500023 -0.000004100 0.000416455 -0.000011570 0.000023678 0.000417068 0.000010654 -0.000022493 -0.000041967 0.000116442 0.000017870 -0.000454343 -0.000018239 -0.000020148 -0.000454916 -0.000016235 0.000018652 0.000828517 0.000044807 0.000001369 0.000028447 0.000043501 -0.000024121 0.000121595 0.000072550 0.000083033 0.000022119 0.000058602 -0.000045164 0.000112846 0.000073889 -0.000089848 0.000021554 0.000039302 0.000026614 0.000021191 0.000059658 0.000040138 -0.000065173 -0.000046917 -0.000000912 0.000016406 -0.000090823 -0.000022851 0.000016384 -0.000090564 0.000018777 -0.000022183 0.000007802 0.000041662 -0.000022674 0.000007188 -0.000040007 -0.000000940 0.000012530 -0.000005440 0.000048467 0.000010149 0.000000252 -0.000012163 -0.000031655 0.000000289 0.000037724 -0.000002447 0.000035602 0.000037870 -0.000002847 -0.000034942 285.6469999999998 AuxInfo=1/0/N:8,9,10,16,17,19,20,18,14,21,12,13,15,11,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:37ClNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s7;s7;s7;s2s4;s11;s3s12;s13;s5s6s12;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000004878 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6469999999998 0 1 AuxInfo=1/0/N:8,9,10,16,17,19,20,18,14,21,12,13,15,11,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:37ClNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s7;s7;s7;s2s4;s11;s3s12;s13;s5s6s12;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1391.inp" -scrdir="/scratch/" chk=000004878-Freq.chk nprocshared=8 mem=21GB #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 000004878 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001940 0.000302 0.011470 0.003641 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.022701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.5469424534 250 580 250 79 79 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 37 37 37 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 0 285.6469999999998 AuxInfo=1/0/N:8,9,10,16,17,19,20,18,14,21,12,13,15,11,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:37ClNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s7;s7;s7;s2s4;s11;s3s12;s13;s5s6s12;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.248377 0.000000 6.959620 1.401474 0.000000 9.587641 2.482414 3.632878 0.000000 8.701148 4.113470 4.641046 2.459376 0.000000 6.544581 4.726675 4.534131 4.234362 2.344791 0.000000 9.487527 1.507790 2.535702 3.160342 5.294616 6.196340 0.000000 10.375097 2.477673 3.573599 3.280145 5.519415 6.699989 1.551995 0.000000 10.374199 2.477634 3.573103 3.280334 5.519262 6.699633 1.552002 2.552603 0.000000 9.258982 2.481765 2.746580 4.634314 6.578085 7.097359 1.542689 2.542446 2.542484 0.000000 8.360046 1.387908 2.298304 1.373382 2.744152 3.720712 2.600853 3.135280 3.135247 3.834239 0.000000 7.099168 2.261001 2.298365 2.493703 2.425636 2.465674 3.738644 4.370557 4.370256 4.661848 1.432790 0.000000 6.134436 2.216715 1.364553 3.620026 3.840645 3.257064 3.655033 4.523596 4.523069 4.099230 2.286101 1.435853 0.000000 4.644608 3.646261 2.491973 5.037810 4.771160 3.411524 4.998784 5.886929 5.886246 5.147941 3.746343 2.631603 1.489990 0.000000 7.361094 3.591902 3.723795 2.864302 1.372261 1.371797 4.994758 5.445621 5.445346 6.049156 2.432592 1.433922 2.681069 3.432390 0.000000 4.106189 4.525370 3.382242 5.866605 5.449239 3.895748 5.810993 6.913427 6.445946 5.862467 4.626183 3.516335 2.528768 1.420017 4.130768 0.000000 4.106188 4.526169 3.383883 5.865639 5.446465 3.891730 5.812629 6.448162 6.914094 5.865085 4.625595 3.514777 2.528748 1.420021 4.127833 2.442836 0.000000 9.631076 3.616712 4.525007 1.360291 1.371812 3.593314 4.494072 4.563155 4.563155 5.928450 2.273036 2.725366 4.115682 5.341956 2.352335 6.100844 6.098941 0.000000 2.793133 5.884892 4.667365 7.222749 6.581483 4.709648 7.144625 8.217037 7.824584 7.062420 5.991544 4.805903 3.830182 2.466198 5.241698 1.412947 2.830012 7.366796 0.000000 2.793130 5.885518 4.668573 7.221958 6.579161 4.706287 7.145976 7.826633 8.217421 7.064624 5.991088 4.804753 3.830173 2.466205 5.239361 2.830016 1.412951 7.365204 2.461301 0.000000 1.822190 6.435419 5.169494 7.789569 7.057249 5.045808 7.704163 8.594229 8.593387 7.572336 6.544914 5.310664 4.312277 2.822419 5.693327 2.427760 2.427762 7.901080 1.408551 1.408555 0.000000 11.312625 3.439690 4.485360 4.181891 6.520055 7.786223 2.184263 1.104691 2.797346 2.789944 4.166019 5.440463 5.541784 6.879342 6.514677 7.854733 7.443363 5.470639 9.151504 8.798264 9.549082 0.000000 10.700965 2.727184 4.001619 2.575854 4.856634 6.345907 2.198306 1.102608 2.793040 3.505592 2.866740 4.191712 4.690498 6.125936 5.031966 7.164450 6.711002 3.768096 8.501371 8.119978 8.897397 1.793553 0.000000 9.958397 2.739721 3.518285 3.780902 5.725116 6.655989 2.199351 1.104765 3.517571 2.778922 3.426636 4.419660 4.416293 5.645031 5.509700 6.807214 5.973600 4.943397 8.021829 7.322231 8.222964 1.791111 1.797306 0.000000 10.700355 2.727288 4.001355 2.576197 4.856646 6.345779 2.198282 2.792831 1.102613 3.505608 2.866881 4.191624 4.690216 6.125520 5.031895 6.709803 7.164691 3.768226 8.118829 8.501443 8.896838 3.144884 2.579617 3.808003 0.000000 11.311719 3.439699 4.484937 4.182187 6.520033 7.785964 2.184323 2.797529 1.104698 2.789918 4.166078 5.440266 5.541344 6.878718 6.514513 7.440777 7.855856 5.470781 8.795849 9.152292 9.548253 2.587675 3.145405 3.809782 1.793493 0.000000 9.956665 2.739502 3.517304 3.780917 5.724558 6.655093 2.199347 3.517558 1.104755 2.779114 3.426333 4.418894 4.415180 5.643645 5.508946 5.970466 6.807238 4.943105 7.319265 8.021511 8.221316 3.809691 3.808081 4.369173 1.797351 1.791118 0.000000 10.290307 3.432889 3.846980 5.309517 7.437390 8.128305 2.162016 2.770626 2.770722 1.104690 4.709994 5.672412 5.193074 6.250211 7.024703 6.936252 6.939071 6.652463 8.119698 8.122140 8.632438 2.560441 3.782215 3.118104 3.782188 2.560478 3.118464 0.000000 8.776668 2.748615 2.668294 5.016188 6.764263 7.061969 2.199453 2.792246 3.513169 1.102297 4.086080 4.713884 3.978623 4.862597 6.115430 5.725002 5.334458 6.241049 6.820812 6.493984 7.136741 3.144172 3.803669 2.573012 4.366001 3.807025 3.794974 1.795624 0.000000 8.775968 2.748649 2.667885 5.016344 6.764258 7.061816 2.199478 3.513150 2.792310 1.102288 4.086135 4.713767 3.978272 4.862079 6.115341 5.330993 5.727153 6.241126 6.490935 6.822489 7.136079 3.807012 4.366026 3.794838 3.803826 3.144059 2.573262 1.795638 1.780721 0.000000 4.964987 4.393734 3.424119 5.648341 5.368195 4.104785 5.600440 6.847483 5.982811 5.711066 4.486208 3.542949 2.739248 2.178884 4.172140 1.095105 3.436310 5.916712 2.171899 3.925090 3.420445 7.739998 7.071090 6.915229 6.228326 6.975720 5.369302 6.741814 5.779040 5.065431 0.000000 4.964976 4.395209 3.427002 5.646598 5.363250 4.098072 5.603460 5.986319 6.849336 5.715824 4.485164 3.540246 2.739241 2.178906 4.167036 3.436322 1.095109 5.913277 3.925089 2.171891 3.420443 6.979934 6.230162 5.373929 7.071964 7.742647 6.916492 6.746950 5.071322 5.783302 4.342906 0.000000 10.664123 4.540577 5.556948 2.088862 2.090186 4.433949 5.209077 5.096724 5.096852 6.710300 3.267954 3.819404 5.207691 6.431323 3.319810 7.163735 7.161733 1.094442 8.417078 8.415356 8.955510 5.882113 4.155430 5.554506 4.155662 5.882393 5.554421 7.326457 7.081472 7.081611 6.940130 6.936510 0.000000 5.527012 4.873117 4.381702 4.873906 3.282374 1.017605 6.379560 6.994328 6.993946 7.080512 4.108188 2.703194 3.022924 2.742703 2.090855 3.128011 3.123554 4.434794 3.781789 3.778062 4.047143 8.084198 6.789549 6.863615 6.789415 8.083890 6.862687 8.155246 6.954143 6.953954 3.521966 3.514992 5.350529 0.000000 7.110602 5.610438 5.522440 4.764975 2.502835 1.018745 7.042884 7.459857 7.459505 8.028825 4.490056 3.367803 4.267568 4.394497 2.057579 4.781748 4.777526 3.868561 5.467148 5.463413 5.759364 8.536475 6.996910 7.440589 6.996775 8.536228 7.439689 9.036695 8.018645 8.018501 4.955040 4.947867 4.513025 1.768533 0.000000 2.922501 6.667942 5.487686 7.964916 7.280006 5.409954 7.879354 9.050853 8.414662 7.759008 6.773748 5.622606 4.712418 3.459436 5.990692 2.185336 3.923751 8.079988 1.093778 3.449167 2.177698 9.954017 9.337574 8.932043 8.715842 9.371087 7.794884 8.783360 7.604490 7.076545 2.511543 5.018807 9.101934 4.517374 6.082743 0.000000 2.922488 6.668920 5.489501 7.963659 7.276314 5.404805 7.881518 8.417514 9.051948 7.762545 6.773044 5.620880 4.712410 3.459449 5.987095 3.923756 2.185347 8.077438 3.449165 1.093778 2.177699 9.374590 8.717407 7.798749 9.338003 9.955768 8.932458 8.787340 7.081083 7.607506 5.018808 2.511537 9.099136 4.511880 6.076834 4.347456 0.000000 C15H16ClN5 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 0 285.6469999999998 AuxInfo=1/0/N:8,9,10,16,17,19,20,18,14,21,12,13,15,11,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2/rA:37ClNN2N2N2NCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s7;s7;s7;s2s4;s11;s3s12;s13;s5s6s12;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5114838 0.1488136 0.1236347 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= 13203 NPrTT= 66918 LenC2= 11440 LenP2D= 36543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.93D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 237 238 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1313.46580235660 -1313.53606994725 -0.070267590657 -1313.75500921032 -0.218939263068 -1313.73078756427 0.024221646056 -1313.80355612772 -0.072768563452 -1313.81019105820 -0.006634930485 -1313.81088504218 -0.000693983978 -1313.81097191268 -0.000086870502 -1313.81098239912 -0.000010486434 -1313.81104999538 -0.000067596262 -1313.81104968749 0.000000307893 -1313.81105038403 -0.000000696544 -1313.81105058457 -0.000000200539 -1313.81105060981 -0.000000025236 -1313.81105061091 -0.000000001106 -1313.81105061128 -0.000000000365 -1313.81105061132 -0.000000000039 -1313.81105061133 -0.000000000014 -1313.81105061 18 1.308375739148e+03 -6.497534542717e+03 2.165800810504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327536. IVT= 210036 IEndB= 210036 NGot= 2818572288 MDV= 2326151253 LenX= 2326151253 LenY= 2326088312 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128552. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.43D+02 1.04D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.08D+02 2.14D+00. 111 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 8.07D-01 1.47D-01. 111 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 7.49D-04 4.07D-03. 84 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.58D-07 3.50D-05. 16 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.77D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.70D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.037 -2.026 192.408 -0.005 0.055 142.280 520.678 -13.716 373.425 -0.021 0.165 269.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2667.100S 2017-04-14T16:39:25.000+02:00 -100.71268 -14.07375 -14.03466 -14.03155 -14.00222 -13.99751 -10.00305 -9.98189 -9.97591 -9.96312 -9.96121 -9.94767 -9.94197 -9.93510 -9.93508 -9.93327 -9.93326 -9.92546 -9.88379 -9.88355 -9.88354 -9.19171 -7.01747 -7.00378 -7.00336 -0.97101 -0.90954 -0.86342 -0.82422 -0.80374 -0.79098 -0.77201 -0.72664 -0.71691 -0.70425 -0.68009 -0.62570 -0.62109 -0.61223 -0.59388 -0.58183 -0.57722 -0.53612 -0.53257 -0.51222 -0.48426 -0.46210 -0.45942 -0.44528 -0.44247 -0.42857 -0.42167 -0.41198 -0.40146 -0.39930 -0.39133 -0.38895 -0.38127 -0.36349 -0.36189 -0.34523 -0.34083 -0.33709 -0.33233 -0.33117 -0.32054 -0.31481 -0.30261 -0.29872 -0.29568 -0.27819 -0.25503 -0.25480 -0.24949 -0.24225 -0.23368 -0.23052 -0.20805 -0.20033 -0.07332 -0.06433 -0.06244 -0.03841 -0.02406 -0.00563 0.04950 0.06674 0.08128 0.08606 0.09423 0.09574 0.09947 0.10823 0.11595 0.12404 0.12416 0.12842 0.13381 0.14379 0.14720 0.15141 0.15570 0.16034 0.16502 0.17038 0.17165 0.17303 0.17857 0.18988 0.20026 0.20264 0.20733 0.20826 0.22606 0.23432 0.24102 0.24583 0.24734 0.25984 0.26450 0.27607 0.27669 0.28251 0.28569 0.28882 0.29391 0.29421 0.30358 0.30520 0.31459 0.31952 0.33120 0.33465 0.33841 0.34617 0.34955 0.35886 0.35964 0.36434 0.36607 0.37919 0.37972 0.38855 0.39047 0.39368 0.39915 0.40160 0.40581 0.42087 0.42284 0.43209 0.43607 0.45875 0.46718 0.47019 0.47469 0.48083 0.50255 0.51080 0.51679 0.52945 0.53365 0.55292 0.55445 0.58303 0.59337 0.60173 0.61756 0.62056 0.62163 0.63401 0.64407 0.66574 0.67350 0.67604 0.69372 0.69666 0.71264 0.71795 0.74673 0.74903 0.76930 0.77713 0.79815 0.81303 0.83371 0.85534 0.86458 0.88401 0.88969 0.90828 0.94008 0.94808 0.96633 0.97361 0.99680 0.99891 1.01500 1.02671 1.03848 1.05663 1.07821 1.08890 1.09278 1.11529 1.14521 1.15046 1.15592 1.15978 1.17949 1.18125 1.20386 1.20581 1.22360 1.23740 1.26094 1.27298 1.32261 1.33672 1.36975 1.43895 1.46322 1.49131 1.51522 1.56955 5.86565 5.89606 5.90077 8.79746 22.27310 22.43236 22.47762 22.51726 22.53837 22.54665 22.58776 22.61288 22.63297 22.64438 22.65130 22.66560 22.67570 22.75393 22.75714 31.44783 31.49492 31.52832 31.54408 31.57125 217.69934 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 Cl N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048837 -0.230418 -0.026827 -0.049827 -0.073365 -0.622203 0.296222 -0.702853 -0.702823 -0.705102 0.130336 -0.076543 0.001450 0.313717 0.130084 -0.367383 -0.367642 -0.389373 -0.206682 -0.206680 -0.113868 0.211890 0.265910 0.217336 0.265882 0.211894 0.217339 0.205384 0.231590 0.231609 0.256902 0.256920 0.246361 0.345586 0.334400 0.259800 0.259814 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 Cl N N N N N C C C C C C C C C C C C C C C -0.048837 -0.230418 -0.026827 -0.049827 -0.073365 0.057783 0.296222 -0.007717 -0.007708 -0.036519 0.130336 -0.076543 0.001450 0.313717 0.130084 -0.110480 -0.110722 -0.143012 0.053117 0.053134 -0.113868 0.00000 -2.56761682e-01 -4.67681956e-02 -1.99006101e-04 2.94036973e+02 -2.02552645e+00 1.92407504e+02 -5.20181203e-03 5.46263785e-02 1.42279539e+02 -51.2944 -6.5725 -4.3404 0.0013 0.0017 0.0028 3.0484 34.4375 34.4701 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.2938 34.4307 34.4477 59.4737 72.4583 126.8485 139.5727 141.0639 204.1544 204.6562 215.1867 247.9435 262.3855 266.2593 271.9676 282.2258 300.8812 307.6179 330.8162 385.0710 401.3905 404.9191 411.8319 459.2592 467.1578 482.2558 496.6521 532.1427 541.0797 557.2840 568.5515 618.2972 620.4905 665.2167 679.3318 690.6575 698.6150 727.7833 746.2096 806.0599 815.4342 834.5336 836.0038 897.4054 918.6174 933.5476 937.4035 956.5887 957.3822 958.9285 971.1526 997.6964 1013.8233 1028.7269 1040.0352 1072.4748 1091.2152 1102.9114 1158.5071 1177.6079 1183.9351 1231.8670 1232.9063 1246.6410 1272.4344 1291.1727 1317.0905 1348.9336 1349.3428 1351.9709 1378.2106 1382.3359 1386.4561 1398.2599 1408.0039 1434.8078 1439.6671 1449.3362 1463.4870 1466.9725 1477.6727 1480.5873 1498.4099 1501.2131 1533.6388 1573.1547 1574.1470 1606.5072 1623.0764 2986.0443 2988.9736 3000.6099 3083.6208 3087.7255 3099.7991 3099.8091 3104.3312 3111.0278 3147.2267 3148.2844 3159.6916 3171.8245 3175.3471 3531.7613 3686.2290 3.8769 6.1131 3.8803 5.1607 4.1305 7.0481 4.5984 4.7670 3.2517 1.2002 5.4708 6.9596 1.0646 1.1109 4.1282 4.5697 3.2075 3.2848 2.8889 3.6922 3.5059 2.9394 3.1139 6.4686 3.9874 1.1520 3.5274 4.2155 4.2853 1.6570 2.0462 6.8511 4.7444 7.6205 10.2614 7.6834 9.2196 3.6633 6.9211 11.6249 2.9427 1.2431 1.6209 7.0035 1.7092 1.6105 1.4335 1.3696 2.6829 1.2038 1.3672 4.6733 2.2197 2.5035 1.3898 2.6562 3.7579 1.3755 3.4537 3.4610 1.1264 3.4964 2.9991 4.2827 3.6165 1.2537 5.4802 4.3620 5.6360 3.1562 1.1969 1.2021 3.4822 3.3404 1.2868 3.4148 2.7592 1.0468 1.0519 1.0484 1.0988 1.0520 3.9692 1.0796 5.6215 7.6603 3.1782 5.7525 1.8570 1.0349 1.0354 1.0360 1.1004 1.0999 1.0996 1.1013 1.1005 1.1000 1.0896 1.0895 1.0920 1.0960 1.0972 1.0447 1.1052 0.0060 0.0043 0.0027 0.0108 0.0128 0.0668 0.0528 0.0559 0.0799 0.0296 0.1493 0.2521 0.0432 0.0464 0.1799 0.2145 0.1711 0.1831 0.1863 0.3226 0.3328 0.2839 0.3112 0.8039 0.5127 0.1578 0.5126 0.7033 0.7392 0.3032 0.3897 1.5432 1.0762 1.9868 2.7901 2.1594 2.6512 1.1432 2.2706 4.4501 1.1529 0.5101 0.6675 3.3231 0.8498 0.8270 0.7422 0.7384 1.4489 0.6522 0.7597 2.7408 1.3442 1.5610 0.8857 1.8001 2.6364 0.9858 2.7310 2.8279 0.9303 3.1261 2.6859 3.9215 3.4499 1.2314 5.6011 4.6764 6.0459 3.3990 1.3395 1.3534 3.9438 3.8479 1.5030 4.1420 3.3694 1.2956 1.3275 1.3293 1.4136 1.3587 5.2507 1.4335 7.7903 11.1696 4.6400 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