Gaussian 09 GINC-KIMIK2063 CBGUSER 000185225 EM64L-G09RevD.01 10-Oct-2017 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 266.2529999999999 0 1 AuxInfo=1/0/N:17,13,14,12,8,20,18,19,6,4,15,16,7,5,9,10,11,3,2,1/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,20.1/rA:47S1ONCCCCCCC3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s2;s7;s1s2s3;s9;s8;s9;s10;s10;s12;s15;s16;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10828.inp" -scrdir="/scratch/" chk=000185225.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185225 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 9 11 5 8 11 5 6 21 22 23 24 7 25 26 10 27 28 13 29 30 12 14 31 15 16 17 32 33 34 35 36 37 38 39 18 40 19 41 42 43 44 20 45 20 46 47 1.6738 1.4956 1.3504 1.4908 1.4919 1.3628 1.5368 1.5323 1.1115 1.1058 1.1184 1.112 1.537 1.1073 1.1091 1.5048 1.1099 1.1084 1.526 1.1174 1.1124 1.5324 1.5157 1.1126 1.4033 1.4038 1.5243 1.1111 1.1078 1.0961 1.0962 1.0994 1.0959 1.1025 1.0961 1.3976 1.0876 1.397 1.0884 1.0967 1.0958 1.098 1.3983 1.0886 1.3988 1.0888 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 5 5 8 5 5 5 6 6 21 3 3 3 4 4 23 4 4 4 7 7 25 6 6 6 10 10 27 3 3 3 13 13 29 2 2 2 12 12 14 7 7 15 1 1 2 9 9 9 17 17 32 8 8 8 34 34 35 9 9 9 37 37 38 10 10 18 10 10 19 12 12 12 42 42 43 15 15 20 16 16 20 18 18 19 2 3 3 3 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 11 8 11 11 6 21 22 21 22 22 4 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 14 31 14 31 31 15 16 16 2 3 3 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 42 43 44 43 44 44 20 45 45 20 46 46 19 47 47 119.4749 117.4768 120.9575 121.5063 110.6029 109.3493 110.576 110.0486 110.4162 105.733 110.6749 109.8768 108.4998 110.1343 111.0117 106.5449 111.2313 110.4887 110.0618 109.6021 109.4188 105.8943 110.6584 109.8872 110.1078 110.3151 110.6101 105.1269 111.3757 108.715 108.6383 110.0535 110.9007 107.0296 100.8046 107.2851 108.3236 113.863 112.8431 112.7277 120.3299 120.1617 119.5073 123.9065 124.597 111.4963 112.0313 109.1671 109.5818 109.8948 110.2255 105.7413 111.0223 112.2605 111.1936 107.6422 107.3965 107.089 112.2016 110.9671 111.5092 107.0235 108.1023 106.771 120.1244 120.0385 119.8371 120.1339 119.9519 119.9141 111.8843 111.2868 111.2133 107.4279 107.2724 107.5288 120.2461 119.8234 119.9305 120.2395 119.828 119.9325 119.7485 120.142 120.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 11 11 11 9 9 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 3 3 3 29 29 29 30 30 30 2 2 2 14 14 14 31 31 31 2 2 2 12 12 12 31 31 31 7 7 16 16 7 7 15 15 9 9 9 32 32 32 33 33 33 10 10 40 40 10 10 41 41 15 15 45 45 16 16 46 46 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 11 11 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 14 31 1 3 4 23 24 4 23 24 13 29 30 13 29 30 1 2 1 2 3 23 24 3 23 24 3 23 24 7 25 26 7 25 26 7 25 26 10 27 28 10 27 28 10 27 28 15 16 15 16 15 16 34 35 36 34 35 36 34 35 36 17 32 33 17 32 33 17 32 33 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 42 43 44 42 43 44 42 43 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 157.1302 -83.4819 38.4757 -2.8143 177.0053 -93.19 144.9629 28.8416 89.571 -32.2761 -148.3974 -87.4974 151.0777 34.9361 89.7255 -31.6994 -147.8409 -2.5313 177.6505 -179.6582 0.5237 175.0498 -63.2545 54.5027 -63.6059 58.0899 175.8471 52.4211 174.1169 -68.1259 178.3256 -59.7102 56.886 57.3958 179.36 -64.0438 -58.9526 63.0116 179.6078 179.4538 -58.4757 56.8621 56.9764 179.0469 -65.6153 -58.7319 63.3386 178.6764 -93.8682 85.7451 144.3124 -36.0742 28.4303 -151.9563 179.4847 58.9448 -61.0068 -59.8732 179.587 59.6353 58.364 -62.1759 177.8724 -86.0034 35.9549 151.3271 159.4655 -78.5762 36.796 29.3175 151.2758 -93.352 -53.6336 66.0378 -175.0704 56.9966 176.6679 -64.4402 -172.798 -53.1267 65.7652 179.8205 -0.1658 0.2046 -179.7817 -179.8008 0.1261 -0.1843 179.7427 -62.9778 176.8303 56.9652 175.481 55.2891 -64.576 59.3257 -60.8663 179.2686 -0.0913 179.8944 179.895 -0.1193 0.0506 -179.9397 -179.8764 0.1334 -0.0436 179.9464 179.9707 -0.0393 0.064 -179.926 -179.9458 0.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 78315 LenC2= 12799 LenP2D= 38768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.05D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00195 0.00280 0.00285 0.00322 0.00348 0.00422 0.00493 0.00510 0.00522 0.00856 0.00953 0.01502 0.02048 0.02078 0.02085 0.02104 0.02109 0.02113 0.02117 0.02120 0.02192 0.02744 0.03470 0.03515 0.03609 0.03967 0.04098 0.04167 0.04183 0.04786 0.04810 0.04831 0.05286 0.05355 0.05382 0.05454 0.05567 0.05577 0.05613 0.05680 0.05687 0.05804 0.07005 0.08000 0.08137 0.08290 0.08596 0.09280 0.09396 0.09452 0.12055 0.12167 0.12275 0.12812 0.12820 0.12867 0.15338 0.15922 0.15980 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16019 0.16060 0.16167 0.16267 0.18262 0.19335 0.21774 0.21878 0.21926 0.21994 0.21996 0.22062 0.22124 0.22436 0.23403 0.24659 0.24994 0.25085 0.26560 0.28547 0.28896 0.29213 0.29340 0.29887 0.30339 0.30743 0.31585 0.31738 0.31857 0.32309 0.32368 0.32398 0.32432 0.32573 0.32622 0.32689 0.32760 0.32795 0.32878 0.33024 0.33197 0.33294 0.33419 0.33775 0.33886 0.34074 0.34095 0.34117 0.34138 0.34178 0.34241 0.34567 0.34963 0.34969 0.35032 0.35074 0.35150 0.36388 0.39885 0.41622 0.41642 0.44037 0.45110 0.45791 0.45864 0.47735 0.56926 0.59532 RFO step: Lambda=-8.70521251D-09. 1 2 0.00055557 0.00000022 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.25915 2.84245 2.63327 2.80039 2.81037 2.59363 2.92015 2.91716 2.09164 2.09678 2.08682 2.09234 2.93712 2.09623 2.09460 2.87585 2.09371 2.09333 2.91723 2.08093 2.09025 2.90371 2.89841 2.09250 2.68107 2.68291 2.91483 2.09353 2.09406 2.08925 2.08835 2.08482 2.08803 2.08468 2.08934 2.67194 2.07410 2.66956 2.07401 2.08973 2.08829 2.08660 2.67200 2.07154 2.67352 2.07141 2.07090 2.08784 2.04592 2.10199 2.13526 1.95003 1.88675 1.91692 1.91641 1.91788 1.87405 1.96801 1.89022 1.87762 1.90800 1.92576 1.89242 1.96361 1.92499 1.91027 1.90249 1.90139 1.85795 1.96334 1.88967 1.89865 1.92230 1.92203 1.86487 1.96580 1.89424 1.86882 1.91994 1.92684 1.88575 1.84155 1.89444 1.86060 1.99181 1.94324 1.92503 2.11409 2.10362 2.06493 2.17310 2.17914 1.93089 1.98199 1.90034 1.87148 1.92451 1.91902 1.86199 1.92406 1.94276 1.92622 1.88641 1.89145 1.89158 1.93493 1.92613 1.91834 1.90542 1.89212 1.88589 2.11132 2.08222 2.08964 2.11145 2.08174 2.08999 1.93943 1.93889 1.93110 1.88418 1.88079 1.88732 2.09652 2.09270 2.09396 2.09668 2.09269 2.09381 2.08547 2.09892 2.09879 2.63788 -1.50351 0.57001 -0.09766 3.05439 -1.61488 2.55458 0.51248 1.53220 -0.58153 -2.62362 -1.55648 2.59652 0.56483 1.57951 -0.55067 -2.58237 -0.03355 3.09754 3.11382 -0.03827 -3.12472 -1.02115 1.05851 -1.01412 1.08945 -3.11407 1.02554 3.12912 -1.07441 3.12628 -1.02865 1.00985 1.03302 -3.12190 -1.08341 -1.02454 1.10372 -3.14097 -3.11426 -0.98589 1.03462 1.02796 -3.12686 -1.10635 -0.99277 1.13560 -3.12707 -1.67760 1.42779 2.49583 -0.68197 0.44344 -2.73436 3.08760 0.99441 -1.10673 -1.07999 3.11000 1.00886 0.99959 -1.09361 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0.00015 0.00016 -0.00046 -0.00045 -0.00045 -0.00045 -0.00041 -0.00041 -0.00004 -0.00005 -0.00002 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00008 0.00023 0.00021 0.00018 0.00023 0.00020 0.00018 0.00021 0.00018 0.00016 -0.00032 -0.00032 -0.00035 -0.00034 -0.00034 -0.00037 -0.00035 -0.00036 -0.00038 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00027 -0.00030 -0.00028 -0.00026 -0.00028 -0.00027 -0.00024 -0.00026 -0.00024 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00006 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00004 0.00004 -0.00003 0.00005 -0.00001 -0.00006 -0.00002 -0.00009 0.00002 0.00001 0.00012 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00008 0.00005 0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00000 0.00003 -0.00012 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00024 0.00020 0.00026 0.00023 0.00028 0.00019 0.00016 0.00021 -0.00005 0.00003 0.00003 0.00003 0.00010 0.00010 0.00003 0.00007 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00002 -0.00006 -0.00004 -0.00002 0.00010 0.00011 0.00011 0.00011 0.00012 0.00013 0.00013 0.00014 0.00014 0.00009 0.00010 0.00006 0.00007 0.00007 0.00004 0.00008 0.00008 0.00005 0.00031 0.00030 0.00031 0.00030 0.00034 0.00033 -0.00001 -0.00003 -0.00001 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00008 -0.00008 -0.00003 -0.00010 -0.00003 0.00002 -0.00005 -0.00021 -0.00016 -0.00024 -0.00080 -0.00079 -0.00089 -0.00088 -0.00087 -0.00097 -0.00075 -0.00074 -0.00084 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00107 -0.00105 -0.00105 -0.00111 -0.00109 -0.00109 -0.00108 -0.00106 -0.00106 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 3.25911 2.84251 2.63324 2.80039 2.81038 2.59363 2.92014 2.91716 2.09164 2.09678 2.08682 2.09233 2.93714 2.09623 2.09460 2.87585 2.09372 2.09333 2.91720 2.08092 2.09026 2.90365 2.89841 2.09248 2.68109 2.68291 2.91484 2.09351 2.09409 2.08925 2.08836 2.08484 2.08803 2.08469 2.08935 2.67194 2.07410 2.66958 2.07401 2.08973 2.08829 2.08662 2.67201 2.07154 2.67352 2.07141 2.07091 2.08781 2.04589 2.10201 2.13527 1.95006 1.88674 1.91693 1.91639 1.91788 1.87404 1.96802 1.89022 1.87757 1.90802 1.92579 1.89240 1.96364 1.92500 1.91025 1.90247 1.90137 1.85795 1.96335 1.88966 1.89867 1.92231 1.92204 1.86484 1.96579 1.89420 1.86886 1.91992 1.92688 1.88575 1.84149 1.89442 1.86051 1.99183 1.94326 1.92515 2.11408 2.10362 2.06494 2.17316 2.17916 1.93082 1.98204 1.90034 1.87143 1.92452 1.91904 1.86194 1.92408 1.94276 1.92623 1.88640 1.89143 1.89156 1.93495 1.92614 1.91840 1.90541 1.89215 1.88577 2.11131 2.08221 2.08965 2.11144 2.08175 2.08998 1.93943 1.93888 1.93111 1.88417 1.88079 1.88732 2.09652 2.09270 2.09395 2.09668 2.09269 2.09381 2.08547 2.09892 2.09879 2.63788 -1.50354 0.57006 -0.09742 3.05460 -1.61462 2.55480 0.51276 1.53239 -0.58137 -2.62342 -1.55653 2.59655 0.56486 1.57953 -0.55057 -2.58226 -0.03352 3.09761 3.11377 -0.03828 -3.12475 -1.02116 1.05852 -1.01417 1.08942 -3.11409 1.02549 3.12908 -1.07443 3.12638 -1.02853 1.00996 1.03313 -3.12178 -1.08328 -1.02441 1.10387 -3.14082 -3.11417 -0.98579 1.03468 1.02802 -3.12678 -1.10631 -0.99269 1.13569 -3.12702 -1.67729 1.42809 2.49614 -0.68167 0.44379 -2.73402 3.08759 0.99438 -1.10674 -1.08008 3.10990 1.00878 0.99950 -1.09371 3.08836 -1.13351 1.01791 3.02618 3.07151 -1.06024 0.94803 0.87815 3.02957 -1.24534 -1.06278 1.05056 3.12876 0.98514 3.09848 -1.10650 -3.09518 -0.98183 1.09636 3.10388 -0.04298 -0.00227 3.13405 -3.10467 0.04271 0.00170 -3.13410 -1.03929 -3.13736 1.04935 3.10577 1.00771 -1.08878 1.05743 -1.04063 -3.13711 0.00069 3.13741 -3.13562 0.00110 0.00045 -3.13685 3.13622 -0.00108 0.00150 3.13824 -3.13521 0.00153 -0.00207 -3.13880 3.13523 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003282 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.117904e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 9 11 5 8 11 5 6 21 22 23 24 7 25 26 10 27 28 13 29 30 12 14 31 15 16 17 32 33 34 35 36 37 38 39 18 40 19 41 42 43 44 20 45 20 46 47 1.7247 1.5042 1.3935 1.4819 1.4872 1.3725 1.5453 1.5437 1.1068 1.1096 1.1043 1.1072 1.5543 1.1093 1.1084 1.5218 1.1079 1.1077 1.5437 1.1012 1.1061 1.5366 1.5338 1.1073 1.4188 1.4197 1.5425 1.1078 1.1081 1.1056 1.1051 1.1032 1.1049 1.1032 1.1056 1.4139 1.0976 1.4127 1.0975 1.1058 1.1051 1.1042 1.414 1.0962 1.4148 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 5 5 8 5 5 5 6 6 21 3 3 3 4 4 23 4 4 4 7 7 25 6 6 6 10 10 27 3 3 3 13 13 29 2 2 2 12 12 14 7 7 15 1 1 2 9 9 9 17 17 32 8 8 8 34 34 35 9 9 9 37 37 38 10 10 18 10 10 19 12 12 12 42 42 43 15 15 20 16 16 20 18 18 19 2 3 3 3 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 11 8 11 11 6 21 22 21 22 22 4 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 14 31 14 31 31 15 16 16 2 3 3 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 42 43 44 43 44 44 20 45 45 20 46 46 19 47 47 119.6242 117.2225 120.4353 122.3414 111.7287 108.1029 109.8313 109.8025 109.8864 107.3751 112.7587 108.3014 107.5796 109.3202 110.3377 108.4274 112.5066 110.2937 109.4503 109.0044 108.9418 106.4527 112.4913 108.2701 108.7847 110.1398 110.1242 106.8493 112.6323 108.5318 107.0756 110.0046 110.3996 108.0457 105.5131 108.5433 106.6047 114.1222 111.3397 110.2961 121.1283 120.5283 118.312 124.5096 124.8554 110.6321 113.5596 108.8812 107.2277 110.2666 109.9518 106.684 110.2405 111.3118 110.364 108.0831 108.3722 108.3797 110.8632 110.3592 109.9128 109.1724 108.4105 108.0536 120.9695 119.3024 119.7274 120.977 119.2747 119.7474 111.1211 111.0903 110.6438 107.9556 107.7611 108.1355 120.1218 119.9027 119.9749 120.1309 119.9023 119.9664 119.4887 120.2591 120.2516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 11 11 9 9 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 3 3 3 29 29 29 30 30 30 2 2 2 14 14 14 31 31 31 2 2 2 12 12 12 31 31 31 7 7 16 16 7 7 15 15 9 9 9 32 32 32 33 33 33 10 10 40 40 10 10 41 41 15 15 45 45 16 16 46 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 11 11 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 14 31 1 3 4 23 24 4 23 24 13 29 30 13 29 30 1 2 1 2 3 23 24 3 23 24 3 23 24 7 25 26 7 25 26 7 25 26 10 27 28 10 27 28 10 27 28 15 16 15 16 15 16 34 35 36 34 35 36 34 35 36 17 32 33 17 32 33 17 32 33 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 42 43 44 42 43 44 42 43 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 151.1397 -86.1449 32.6591 -5.5954 175.0038 -92.5259 146.3664 29.3629 87.7887 -33.319 -150.3225 -89.18 148.7698 32.3624 90.499 -31.5513 -147.9587 -1.9221 177.4761 178.409 -2.1927 -179.0333 -58.5075 60.6484 -58.105 62.4208 -178.4233 58.7593 179.2852 -61.559 179.1226 -58.9371 57.86 59.1878 -178.8718 -62.0747 -58.7017 63.2386 -179.9643 -178.4338 -56.4871 59.2794 58.8977 -179.1556 -63.389 -56.8813 65.0654 -179.1681 -96.1194 81.8061 143.0004 -39.0741 25.4074 -156.6671 176.9066 56.9755 -63.4108 -61.879 178.1899 57.8036 57.2721 -62.659 176.9547 -64.9412 58.3237 173.3935 175.9863 -60.7487 54.321 50.3262 173.5911 -71.3392 -60.8469 60.2377 179.3158 56.4949 177.5796 -63.3423 -177.2974 -56.2127 62.8654 177.8387 -2.4638 -0.1316 179.5659 -177.8841 2.4496 0.0989 -179.5674 -59.486 -179.6973 60.1832 178.0111 57.7998 -62.3198 60.6482 -59.5631 -179.6827 0.0397 179.7604 -179.6565 0.0642 0.0258 -179.7285 179.6905 -0.0638 0.0872 179.8091 -179.6333 0.0886 -0.1196 -179.8415 179.6346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:17,13,14,12,8,20,18,19,6,4,15,16,7,5,9,10,11,3,2,1/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,20.1/rA:47S1ONCCCCCCC3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s2;s7;s1s2s3;s9;s8;s9;s10;s10;s12;s15;s16;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673404 0.000000 2.692457 2.242691 0.000000 3.641032 4.429888 2.490385 0.000000 3.082255 3.648499 1.490837 1.536762 0.000000 4.744635 5.884318 3.842034 1.532318 2.523271 0.000000 5.704266 6.886478 5.022534 2.532977 3.893161 1.536959 0.000000 4.072758 2.637404 1.491929 3.382177 2.549690 4.666248 5.773111 0.000000 3.021990 1.495550 3.645018 5.613806 4.937234 7.048414 7.952890 4.122033 0.000000 6.918241 8.266340 6.307739 3.863146 5.024933 2.501752 1.504849 7.042211 9.343291 0.000000 1.673812 1.350417 1.362815 3.299258 2.483972 4.677070 5.745268 2.491628 2.459222 7.070264 0.000000 4.429626 2.333300 4.523970 6.757824 5.938021 8.214588 9.187096 4.558439 1.532436 10.582661 3.591410 0.000000 4.815245 3.291588 2.492803 4.517371 3.330188 5.589950 6.870352 1.525980 4.659720 7.994282 3.312528 4.747343 0.000000 3.466920 2.425077 4.269461 5.747535 5.467852 7.202510 7.838725 4.772062 1.515680 9.284906 3.147110 2.554395 5.652634 0.000000 8.046581 9.126006 7.064266 4.708543 5.794890 3.371079 2.523188 7.564730 10.309159 1.403272 7.992935 11.452261 8.432373 10.287388 0.000000 7.168510 8.890597 7.026575 4.659920 5.694027 3.295170 2.521519 7.953853 9.845074 1.403802 7.619800 11.169565 8.854863 9.792574 2.424940 0.000000 4.842331 3.090568 4.979094 7.360510 6.281206 8.711354 9.853435 5.030667 2.534645 11.159850 4.121670 1.524330 4.776604 3.869178 12.019085 11.678979 0.000000 9.217201 10.425756 8.332412 6.007051 6.996788 4.582123 3.807152 8.851150 11.601640 2.427116 9.254661 12.757851 9.624203 11.611371 1.397566 2.796133 13.263641 0.000000 8.462745 10.220189 8.299933 5.968544 6.913061 4.526164 3.805656 9.184554 11.191644 2.427177 8.934520 12.504670 9.994952 11.175803 2.796305 1.396969 12.956316 2.419229 0.000000 9.405476 10.925065 8.887201 6.546600 7.490776 5.059052 4.311008 9.590008 12.007146 2.806166 9.679226 13.246187 10.348125 12.018529 2.424247 2.424109 13.701194 1.398253 1.398783 0.000000 3.093071 4.254285 2.767018 1.111461 2.174586 2.179692 2.762459 3.876844 5.212005 4.162487 3.115406 6.508744 5.116430 5.142041 5.210843 4.760105 7.223898 6.493539 6.138054 6.890496 0.000000 4.316818 4.522504 2.695782 1.105845 2.186104 2.180162 2.778305 3.130130 5.771733 4.168938 3.636200 6.792682 4.421935 5.787115 4.787973 5.193133 7.529720 6.158142 6.476911 6.890656 1.767709 0.000000 2.678273 3.936906 2.146471 2.189936 1.118439 2.803682 4.211735 3.418921 5.028269 5.188356 2.647533 6.118883 3.951742 5.654742 6.100309 5.590827 6.298328 7.192154 6.765807 7.487452 2.506469 3.110523 0.000000 4.086370 4.321930 2.123990 2.196314 1.112045 2.744063 4.194640 2.613423 5.705991 5.135362 3.324601 6.519205 3.025309 6.360650 5.674162 5.899729 6.724018 6.808138 6.996190 7.400884 3.107446 2.598136 1.787711 0.000000 5.469493 6.316113 4.125739 2.182212 2.773981 1.107345 2.174952 4.680652 7.601581 2.724036 5.174804 8.635513 5.407700 7.885874 3.151711 3.670536 9.039283 4.295138 4.687700 4.949870 3.102651 2.547641 3.174838 2.530382 0.000000 4.549999 6.110992 4.155465 2.178082 2.745366 1.109091 2.173891 5.194307 7.170745 2.735855 4.806336 8.397658 5.969841 7.414897 3.781965 3.047980 8.766686 4.781810 4.226066 4.968124 2.546537 3.098712 2.561492 3.030862 1.768894 0.000000 5.368694 6.777826 5.167024 2.769218 4.184806 2.180537 1.109915 6.080430 7.677200 2.157834 5.642751 9.008632 7.279909 7.411528 3.369305 2.692786 9.752454 4.533580 4.056964 4.810774 2.533154 3.110794 4.379054 4.733845 3.095271 2.533177 0.000000 6.151493 6.944554 5.130171 2.759245 4.197268 2.182247 1.108424 5.635624 8.060076 2.160434 5.943224 9.210698 6.819827 7.856888 2.666879 3.396196 9.982237 4.042726 4.555446 4.816074 3.071047 2.542827 4.760337 4.430545 2.552829 3.095754 1.761421 0.000000 4.285913 2.270421 2.131727 4.035531 3.429724 5.445728 6.390185 1.117407 3.615643 7.752039 2.635306 3.898235 2.178666 4.111135 8.303969 8.680964 4.621543 9.636405 9.961749 10.395482 4.312043 3.643404 4.258147 3.675798 5.574249 6.019248 6.574705 6.152761 0.000000 4.777457 3.628781 2.126966 3.109322 2.646193 4.239952 5.225437 1.112366 5.098365 6.447967 3.329609 5.580003 2.185658 5.555419 6.814357 7.493974 6.125892 8.106393 8.683596 8.958297 3.802238 2.586033 3.700142 2.490178 4.109762 4.953857 5.671213 4.939880 1.792763 0.000000 2.617376 2.126230 3.928432 5.791722 5.021308 7.111715 8.077332 4.677758 1.112622 9.390845 2.617746 2.215874 5.083922 2.199610 10.437451 9.746596 2.636956 11.671397 11.058762 11.957725 5.335962 6.148354 4.861963 5.825953 7.707936 7.060358 7.757170 8.332060 4.392537 5.680182 0.000000 4.867111 2.346362 4.337022 6.599008 5.818271 8.083787 9.036106 4.026831 2.168181 10.450264 3.691298 1.111110 4.219023 2.957819 11.210849 11.164119 2.170451 12.540850 12.498558 13.138754 6.474637 6.469644 6.190517 6.288628 8.411598 8.399863 8.950418 8.941288 3.217346 4.975679 3.076573 0.000000 5.173537 3.272355 5.505959 7.619654 6.915340 9.097800 9.976179 5.542878 2.171085 11.401082 4.508435 1.107829 5.806100 2.651123 12.302119 11.969041 2.172207 13.624110 13.324207 14.100063 7.271319 7.617973 7.090185 7.551537 9.578438 9.290098 9.716723 9.970578 4.780055 6.515452 2.778712 1.769106 0.000000 5.840139 4.040777 3.447650 5.314059 4.271621 6.352900 7.555550 2.174917 5.342050 8.661353 4.269401 5.185868 1.096150 6.275290 8.964803 9.618768 5.229022 10.150625 10.730621 10.976572 5.965424 5.038777 4.984187 3.855316 6.065200 6.836899 8.030111 7.377734 2.524172 2.524960 5.890268 4.473019 6.176540 0.000000 5.021095 4.032835 2.771384 4.425447 3.119430 5.244969 6.630478 2.190360 5.403367 7.602048 3.738176 5.616649 1.096215 6.438598 7.987825 8.411854 5.487501 9.091057 9.464295 9.776869 5.162197 4.482401 3.616892 2.522918 4.920881 5.526397 7.142765 6.683776 3.108635 2.567408 5.657472 5.205010 6.705600 1.769628 0.000000 4.569912 2.890526 2.772642 5.100282 3.798984 6.240618 7.557876 2.179536 4.058029 8.711227 3.147061 3.982014 1.099418 5.253081 9.262994 9.464987 3.784244 10.450986 10.629357 11.085202 5.533200 5.139289 4.188595 3.687918 6.175121 6.485878 7.857103 7.594597 2.526880 3.105362 4.393952 3.585785 5.063168 1.769431 1.765989 0.000000 4.156964 2.643294 4.347831 5.770022 5.612992 7.271548 7.822192 4.560944 2.180255 9.309599 3.487950 2.818788 5.548389 1.095880 10.212368 9.951776 4.294434 11.574372 11.345088 12.093807 5.248412 5.598942 6.002510 6.433276 7.894808 7.641346 7.453531 7.685623 3.721066 5.225716 3.117143 2.814551 2.873208 6.021368 6.432279 5.284764 0.000000 2.896706 2.729246 4.080599 5.134311 5.052385 6.514051 7.045660 4.850987 2.169926 8.468191 2.960742 3.507984 5.891597 1.102466 9.539858 8.898976 4.682165 10.839725 10.280998 11.177069 4.380531 5.268018 5.169704 6.048908 7.300549 6.679843 6.521918 7.129780 4.357622 5.526632 2.514135 3.902774 3.713847 6.620941 6.556466 5.611522 1.767428 0.000000 4.235897 3.399919 5.332321 6.774724 6.506596 8.198892 8.785379 5.835394 2.171849 10.218099 4.148914 2.865253 6.634612 1.096083 11.263860 10.656670 4.112520 12.575771 12.035686 12.931972 6.101247 6.841799 6.612439 7.415278 8.922851 8.358397 8.282196 8.825027 5.141498 6.638547 2.596980 3.453178 2.544203 7.228491 7.431046 6.143391 1.774485 1.764706 0.000000 8.146479 8.907637 6.840525 4.604291 5.684617 3.473420 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0.000000 3.119001 1.504157 3.684195 5.670349 4.973669 7.079606 8.019536 4.150452 0.000000 6.845398 8.363775 6.406196 3.931690 5.114025 2.557609 1.521833 7.190708 9.398197 0.000000 1.724670 1.393467 1.372489 3.316789 2.477977 4.670700 5.778295 2.505853 2.505270 7.101048 0.000000 4.498613 2.420721 4.647458 6.903814 6.037459 8.333401 9.354553 4.734859 1.536579 10.738181 3.685295 0.000000 4.928940 3.319028 2.522248 4.570768 3.365373 5.700979 6.994540 1.543730 4.711567 8.183522 3.366073 4.903137 0.000000 3.654329 2.466236 4.343205 5.857013 5.551971 7.292074 7.964516 4.786565 1.533773 9.397852 3.245198 2.576796 5.681599 0.000000 8.042444 9.320182 7.243803 4.827563 5.938153 3.468511 2.561482 7.817346 10.460173 1.418760 8.106882 11.730411 8.716924 10.488756 0.000000 7.001946 8.905358 7.070283 4.707133 5.755318 3.333020 2.554730 8.050913 9.806339 1.419737 7.575570 11.202216 9.003337 9.824408 2.437038 0.000000 4.810519 2.982268 4.834072 7.256015 6.118609 8.575519 9.777310 4.903350 2.575839 11.069087 4.018737 1.542462 4.614930 3.954160 12.018966 11.493517 0.000000 9.179459 10.608002 8.509575 6.130327 7.142825 4.684486 3.863441 9.116563 11.733522 2.465077 9.353967 13.011645 9.927107 11.799238 1.413930 2.819935 13.236595 0.000000 8.279733 10.243579 8.361164 6.034825 6.990459 4.584075 3.858008 9.317334 11.152069 2.464923 8.895350 12.535359 10.179520 11.210152 2.819962 1.412668 12.759323 2.443416 0.000000 9.288861 11.030597 9.012359 6.649072 7.609038 5.146946 4.374897 9.801292 12.052878 2.853587 9.710594 13.386619 10.605153 12.131565 2.450527 2.450245 13.583277 1.413961 1.414768 0.000000 3.080811 4.255480 2.742041 1.106846 2.162383 2.183068 2.816499 3.825188 5.209237 4.222287 3.078221 6.578025 5.114269 5.205526 5.315232 4.797560 7.091690 6.601038 6.189714 6.977081 0.000000 4.412731 4.667703 2.775292 1.109568 2.186863 2.186182 2.815041 3.183624 5.912947 4.238423 3.730382 7.056081 4.477615 5.971453 4.913205 5.249080 7.511741 6.292330 6.557700 7.007546 1.785986 0.000000 2.674373 3.930938 2.107904 2.176348 1.104297 2.782445 4.227353 3.384065 5.045208 5.218738 2.606967 6.153326 3.976597 5.739964 6.167263 5.596205 6.103189 7.255058 6.774393 7.525403 2.502130 3.095368 0.000000 4.120562 4.332724 2.100740 2.191598 1.107218 2.816496 4.266383 2.581288 5.734124 5.275112 3.315548 6.619170 3.044761 6.419544 5.867533 6.030388 6.535399 7.018819 7.155304 7.597460 3.088604 2.540695 1.793991 0.000000 5.418542 6.400804 4.189084 2.191187 2.802565 1.109277 2.183823 4.801204 7.666978 2.791369 5.192411 8.802672 5.556684 8.004868 3.274228 3.717820 8.915834 4.422445 4.760555 5.057756 3.104705 2.551570 3.126877 2.607055 0.000000 4.400029 6.096664 4.158844 2.179701 2.780504 1.108416 2.182371 5.237489 7.128589 2.774252 4.738030 8.414639 6.074345 7.437885 3.856773 3.062892 8.558821 4.861445 4.256854 5.030294 2.528090 3.099541 2.547214 3.142870 1.776387 0.000000 5.306431 6.804883 5.184950 2.774250 4.208579 2.173237 1.107946 6.094504 7.677528 2.169012 5.622498 9.093753 7.338341 7.472343 3.395180 2.736855 9.636459 4.584966 4.118894 4.878167 2.557761 3.107390 4.391928 4.771726 3.087706 2.527827 0.000000 6.197331 7.104387 5.232079 2.804452 4.240978 2.179823 1.107740 5.747756 8.205906 2.168658 6.034010 9.480210 6.936405 8.064647 2.687996 3.435023 9.978860 4.088379 4.614323 4.879343 3.152086 2.587690 4.765554 4.451337 2.525335 3.090969 1.779359 0.000000 4.337586 2.295317 2.113125 4.028808 3.391917 5.485074 6.455674 1.101179 3.641549 7.867300 2.642610 4.125576 2.181460 4.095365 8.534891 8.734957 4.562643 9.879635 10.052520 10.574790 4.226710 3.694998 4.201622 3.622332 5.671054 6.017080 6.550668 6.260863 0.000000 4.799894 3.650372 2.097914 3.089245 2.588450 4.301025 5.307457 1.106114 5.120068 6.604722 3.320303 5.771453 2.190199 5.565100 7.084800 7.606392 6.002738 8.398297 8.843081 9.199635 3.717864 2.586341 3.626983 2.410408 4.232800 4.992343 5.666799 5.033801 1.786257 0.000000 2.603820 2.107258 3.922408 5.755858 5.006848 7.034819 8.016517 4.691490 1.107304 9.307190 2.593462 2.196704 5.178286 2.181009 10.445799 9.562213 2.781056 11.653429 10.865445 11.848390 5.231906 6.193659 4.834696 5.829229 7.671117 6.911466 7.630478 8.348743 4.398153 5.665683 0.000000 5.120408 2.623322 4.738039 7.002644 6.203663 8.492441 9.464888 4.500413 2.165674 10.896832 4.011634 1.107846 4.682358 2.825662 11.803748 11.487613 2.188684 13.127124 12.841895 13.610836 6.754177 6.981024 6.505276 6.697189 8.901237 8.712452 9.256484 9.461797 3.714434 5.464254 3.097136 0.000000 5.116381 3.377598 5.638950 7.780863 6.995672 9.202291 10.155552 5.799024 2.144205 11.541201 4.567598 1.108129 6.011014 2.749470 12.588885 11.940172 2.184864 13.867229 13.278582 14.190126 7.347433 7.955573 7.050112 7.642717 9.741224 9.241405 9.805032 10.304029 5.141910 6.814058 2.574484 1.777684 0.000000 5.961000 4.089986 3.470784 5.335301 4.284890 6.444328 7.652210 2.187768 5.417887 8.838170 4.331742 5.409978 1.105581 6.295368 9.245067 9.762632 5.149848 10.461039 10.921645 11.244984 5.931365 5.049779 4.997450 3.847891 6.203613 6.931376 8.054478 7.458005 2.537391 2.516402 6.017688 4.986573 6.496969 0.000000 5.106950 4.044643 2.782515 4.472383 3.149112 5.355090 6.751173 2.201007 5.443569 7.793406 3.767128 5.730802 1.105109 6.478128 8.263659 8.572124 5.276495 9.387106 9.659935 10.036028 5.165686 4.514144 3.635493 2.549276 5.059455 5.645441 7.210254 6.777974 3.106806 2.566624 5.735269 5.642972 6.832361 1.789428 0.000000 4.718087 2.900079 2.816502 5.176199 3.864574 6.361047 7.692679 2.187590 4.103319 8.899439 3.218186 4.084041 1.103240 5.270924 9.541395 9.607493 3.592947 10.741957 10.800197 11.326949 5.554126 5.222276 4.254318 3.742215 6.326617 6.597220 7.930489 7.727952 2.511968 3.104353 4.523709 3.967795 5.180090 1.791182 1.790883 0.000000 4.438118 2.729881 4.515747 6.035433 5.805259 7.534506 8.144559 4.636939 2.186426 9.630169 3.675519 2.821971 5.577346 1.104939 10.626920 10.195146 4.284446 11.982894 11.599562 12.431167 5.476611 5.945465 6.184264 6.579515 8.181887 7.832228 7.709951 8.094076 3.758844 5.325820 3.103112 2.620888 3.065408 6.019343 6.487236 5.262623 0.000000 3.111635 2.716520 4.087461 5.170931 5.087746 6.536636 7.092746 4.766869 2.178700 8.505153 3.011647 3.523414 5.858484 1.103163 9.643598 8.881908 4.750971 10.936445 10.268180 11.222324 4.388326 5.347285 5.244167 6.054614 7.341700 6.662529 6.518111 7.238114 4.214891 5.417441 2.500247 3.813332 3.770964 6.557873 6.547729 5.597386 1.799577 0.000000 4.342568 3.432900 5.389035 6.854458 6.561983 8.243897 8.868939 5.865730 2.174860 10.274052 4.209760 2.860461 6.679993 1.105632 11.415293 10.612541 4.262149 12.704286 11.985140 12.969118 6.130836 7.015178 6.654665 7.455499 9.002930 8.319838 8.298127 9.010199 5.164422 6.666629 2.537489 3.237878 2.581948 7.283756 7.473684 6.175268 1.793032 1.787561 0.000000 8.220122 9.178606 7.076665 4.749628 5.860664 3.588830 2.764753 7.450080 10.393065 2.177558 8.056335 11.594848 8.345280 10.407953 1.097566 3.432785 11.906847 2.177825 3.917509 3.442749 5.356467 4.598788 6.274080 5.681905 3.227990 4.238298 3.705547 2.462946 8.140166 6.608835 10.490859 11.567474 12.489280 8.759505 7.934932 9.246718 10.436335 9.620221 11.381069 0.000000 6.299072 8.412241 6.755986 4.528264 5.525387 3.351457 2.752674 7.879824 9.186839 2.178096 7.074676 10.622975 8.869584 9.180007 3.432394 1.097519 10.943036 3.917437 2.176868 3.442701 4.399816 5.217163 5.233601 5.977125 3.992320 2.858952 2.556436 3.769229 8.508892 7.570499 8.863121 10.985094 11.296943 9.707530 8.497094 9.367036 9.637752 8.209790 9.900292 4.340544 0.000000 4.599792 3.424914 5.149706 7.448221 6.285181 8.669849 9.895628 5.492437 2.846246 11.117410 4.194069 2.198030 5.224639 4.257931 12.136571 11.408841 1.105836 13.298383 12.635219 13.532954 7.220623 7.853907 6.073805 6.765786 9.058504 8.511843 9.709332 10.214447 5.287590 6.596366 2.602732 3.113055 2.544360 5.897428 5.723843 4.202098 4.825189 4.936381 4.433851 12.122324 10.789568 0.000000 5.915531 3.961789 5.785269 8.253974 7.090004 9.583533 10.798236 5.664557 3.532101 12.096939 5.067823 2.197066 5.199872 4.767204 13.006748 12.555317 1.105076 14.229558 13.816259 14.610688 8.133225 8.447319 7.115731 7.419628 9.870284 9.596388 10.686247 10.957082 5.266629 6.741095 3.810359 2.530108 2.536562 5.555236 5.887432 4.148667 4.959917 5.665546 4.960002 12.852847 12.025927 1.788161 0.000000 4.575588 2.654597 4.111638 6.601209 5.358014 7.882372 9.156598 4.069383 2.843583 10.417869 3.548614 2.190739 3.590651 4.293815 11.291317 10.905231 1.104184 12.495850 12.146445 12.895197 6.587024 6.836621 5.399757 5.644999 8.118522 7.904055 9.126871 9.336209 3.889028 5.163654 3.100670 2.551778 3.104951 4.154510 4.205848 2.533099 4.544325 4.951257 4.836700 11.142048 10.433819 1.785231 1.788863 0.000000 10.110754 11.388001 9.240435 6.916339 7.889643 5.516372 4.738670 9.719419 12.571748 3.454511 10.171288 13.804591 10.469039 12.650703 2.178595 3.916126 14.007695 1.096210 3.438370 2.179400 7.471200 6.965566 8.075048 7.651959 5.105598 5.784615 5.526306 4.782839 10.493770 8.927397 12.541913 13.864646 14.692150 10.916509 9.903428 11.341165 12.775247 11.817623 13.585760 2.504679 5.013622 14.115918 14.971979 13.223937 0.000000 8.619197 10.778546 8.996522 6.765575 7.643310 5.364464 4.731019 10.052689 11.592523 3.454442 9.411356 12.997379 10.891955 11.659241 3.916083 2.177399 13.196758 3.438119 1.096141 2.179978 6.816490 7.388443 7.294864 7.873856 5.620701 4.863923 4.829769 5.569547 10.782202 9.661527 11.213527 13.381407 13.691056 11.691712 10.359871 11.439426 12.129946 10.698491 12.369264 5.013624 2.503685 12.987502 14.267128 12.631898 4.346343 0.000000 10.284190 12.078149 10.049852 7.719366 8.627463 6.203942 5.470739 10.837326 13.095195 3.949460 10.746508 14.425222 11.588702 13.195150 3.444798 3.444276 14.583037 2.182173 2.182819 1.095876 8.053623 8.087004 8.501048 8.576167 6.062412 6.033601 5.954247 5.955768 11.633818 10.233638 12.859816 14.667843 15.227683 12.221664 10.974329 12.309088 13.512880 12.282393 14.020981 4.348783 4.348499 14.503999 15.608177 13.886115 2.513877 2.514384 0.000000 0.7513888 0.0903817 0.0853700 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= 247 247 247 247 247 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 78315 LenC2= 12732 LenP2D= 38512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.13D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1190.47269711978 -1190.60607241821 -0.133375298429 -1190.87662055079 -0.270548132582 -1190.88022786436 -0.003607313570 -1190.88988178591 -0.009653921545 -1190.89059769430 -0.000715908397 -1190.89066502397 -0.000067329665 -1190.89067386401 -0.000008840037 -1190.89068646332 -0.000012599316 -1190.89068931292 -0.000002849593 -1190.89068783220 0.000001480720 -1190.89069010953 -0.000002277330 -1190.89069014587 -0.000000036348 -1190.89069014709 -0.000000001216 -1190.89069014714 -0.000000000047 -1190.89069014712 0.000000000014 -1190.89069015 16 1.186319308978e+03 -6.043942407308e+03 2.039430286002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38792241e-01 -1.21803604e+00 -5.85836538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011435638 0.029747616 0.015744935 0.016643017 -0.006948508 -0.004393968 -0.008573540 -0.013660730 0.001952264 0.000815245 0.003605396 0.002712287 0.006790965 0.001544693 0.001962024 0.002891681 0.001247881 -0.000540092 0.000167223 0.003585366 -0.005474269 0.000894767 0.005477773 -0.010107112 0.005869958 -0.010416401 -0.006304417 0.006951922 0.002967810 -0.009157774 -0.015719993 -0.009851049 0.000765416 0.009012890 0.003169995 -0.005413308 0.005246908 -0.003401109 0.004384603 -0.007746019 0.011806694 -0.003639235 0.000448406 -0.002830100 -0.001036692 0.001776495 0.002790743 0.001829203 0.002839101 -0.004000284 0.004415067 -0.005957623 -0.009221557 -0.001802685 -0.003758257 0.007809665 0.007007645 -0.009224904 -0.000554894 0.003464500 0.000441565 -0.002216837 0.003031017 -0.000147023 -0.003477808 -0.000348604 0.002852727 -0.002935528 -0.008457169 0.001744202 0.001101619 -0.003689326 -0.000487283 -0.001296865 -0.000742132 0.000218219 0.000556121 -0.000788155 0.001075923 -0.000739640 0.002844884 0.000509385 -0.002367317 0.001619599 -0.006726030 -0.000991233 0.007047984 0.001242224 0.003110596 0.003040764 -0.000357780 -0.001811165 -0.004868428 -0.001499602 0.003883100 0.000736208 0.000047107 0.001473069 0.001281590 0.001191918 -0.005569458 -0.003292923 -0.005383560 -0.000842550 0.003203565 0.002473668 0.002742412 -0.000196303 0.002599507 -0.005915196 -0.003155669 -0.001189725 0.000272615 0.001828372 0.005739808 0.003278215 0.000530476 0.002888264 -0.003890612 -0.004219629 0.003616165 0.004637660 0.000292855 0.001147812 0.005396072 0.002434246 0.005155073 -0.003915464 0.000091302 -0.004056098 -0.002712741 0.001830482 -0.003326527 -0.004065356 -0.001116542 -0.002183786 0.003702243 0.002828548 -0.005518757 -0.000274949 0.001864593 0.029747616 0.005580971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.90247761650 -1190.90250941809 -0.000031801591 -1190.90250935316 0.000000064929 -1190.90250951842 -0.000000165255 -1190.90250954466 -0.000000026235 -1190.90250954688 -0.000000002224 -1190.90250954690 -0.000000000024 -1190.90250954693 -0.000000000024 -1190.90250955 8 1.185583635840e+03 -6.011007901207e+03 2.023382630292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.021532 -18.796780 -14.039821 -10.013341 -9.954172 -9.939688 -9.931708 -9.909531 -9.902010 -9.901584 -9.900565 -9.899526 -9.898506 -9.898133 -9.896348 -9.894659 -9.894335 -9.893255 -9.884733 -9.882085 -7.623592 -5.647706 -5.639043 -5.634784 -0.979082 -0.871829 -0.772675 -0.732958 -0.723953 -0.703981 -0.688241 -0.668206 -0.659697 -0.652283 -0.635550 -0.593635 -0.577745 -0.570547 -0.540754 -0.538601 -0.525225 -0.513606 -0.483560 -0.473046 -0.453098 -0.436661 -0.425008 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121.096145 29.116056 22.046483 15.959842 15.960168 15.958783 15.958033 15.955719 15.956025 15.955916 15.956363 15.955088 15.954964 15.957676 15.956917 15.958183 15.957063 15.957433 15.956072 15.957442 18.391136 17.449546 17.464225 17.468565 2.450266 1.971006 1.471362 1.460852 1.433206 1.511884 1.603486 1.602511 1.439830 1.793791 1.697670 1.573849 1.579939 1.477697 1.432861 1.494013 1.430792 1.333471 1.442998 1.310866 1.018847 1.310193 0.984850 1.285314 1.254402 1.239280 1.246271 1.201266 1.170109 1.216518 1.209504 1.210089 1.406863 1.189452 1.171566 1.208419 1.344045 1.254871 1.305202 1.211303 1.189266 1.176445 1.182483 1.283768 1.200072 1.309772 1.252167 1.302180 1.465867 1.129702 1.915138 2.053949 1.132169 1.247234 1.822057 1.874994 1.621565 1.695279 1.589624 2.101330 2.151440 1.115432 1.346983 1.053651 1.492524 1.155250 1.420631 1.239926 1.258828 1.240554 1.022941 1.085354 1.233520 1.220216 1.237105 1.080010 1.125223 1.147401 1.313353 1.180026 1.247590 1.295403 1.257725 1.158529 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2.752916 2.629751 2.571737 2.631916 2.649697 2.773797 2.691765 2.706996 2.720167 2.790759 2.789215 2.772658 2.728072 2.882729 3.653604 3.458237 2.899717 2.913648 5.286008 13.854942 13.925359 13.844539 29.730782 57.407897 57.392065 57.413948 57.413878 57.410791 57.409629 57.406353 57.399336 57.405120 57.389071 57.379983 57.396348 57.378967 57.392737 57.375195 57.388249 57.381676 80.072287 105.844893 495.149526 1.185583635840D+03 PT5845.500S 2017-10-10T22:55:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.040670 -0.249811 -0.045191 -0.341634 -0.424360 -0.381033 -0.582537 -0.352540 0.090283 0.514053 -0.194084 -0.397074 -0.670904 -0.727099 -0.433230 -0.417114 -0.704708 -0.231601 -0.234876 -0.249605 0.239806 0.195007 0.261688 0.209617 0.211321 0.222589 0.216613 0.208759 0.240914 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1.21097 1.22147 1.23128 1.26936 1.28614 1.29636 1.33331 1.36193 1.40183 1.40412 1.46661 1.48287 1.52756 1.74855 5.17551 5.21190 5.24848 7.43537 22.33024 22.40693 22.47594 22.50802 22.52401 22.55224 22.55837 22.60070 22.60956 22.63687 22.63765 22.65321 22.66370 22.67925 22.68186 22.68700 22.78198 31.49599 41.53543 191.67546 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 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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 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74103 1.22738 0.97727 1.00951 1.05959 0.86681 1.80572 1.79194 1.79854 0.21065 0.21304 0.21227 0.78053 0.60262 0.68060 0.87492 0.44939 0.76508 1.13234 0.85937 0.94234 0.90887 1.00844 1.16690 1.25112 0.20683 0.35489 0.44843 1.15920 0.83110 0.82300 0.67957 0.98235 0.97000 1.12171 0.12128 0.02165 0.32864 1.17429 0.81422 0.72543 0.60989 0.85573 0.92676 0.87702 0.04098 0.18340 0.12213 1.17434 0.81417 0.73266 0.64897 0.75772 0.95757 0.91374 0.02993 0.24123 0.16484 1.17432 0.81422 0.72518 0.61962 0.85071 0.91466 0.88390 0.04803 0.20250 0.13899 1.17426 0.81416 0.72082 0.69722 0.86215 0.92490 0.88643 0.07740 0.25322 0.16374 1.17433 0.81425 0.73669 0.62643 0.94148 0.79533 0.89400 0.15231 0.07372 0.14392 1.17453 0.81400 0.75275 0.53067 0.78962 0.78087 0.94713 -0.00206 0.05728 0.06767 1.17443 0.81396 0.75751 0.39677 0.88843 0.87945 0.80194 -0.11975 -0.15505 0.05773 1.17460 0.81417 0.78486 0.46614 0.77917 0.90716 0.78468 0.11477 0.12134 0.21709 1.17429 0.81424 0.72626 0.61666 0.86787 0.90680 0.88756 0.11402 0.15372 0.11135 1.17425 0.81436 0.72684 0.67896 0.91535 0.89751 0.89387 0.20932 0.17887 0.17076 1.17423 0.81432 0.72644 0.68853 0.93604 0.91089 0.87144 0.23896 0.19563 0.14101 1.17440 0.81405 0.75180 0.55144 0.89834 0.88905 0.82219 0.08354 0.19603 0.24400 1.17439 0.81405 0.75168 0.55181 0.90530 0.89336 0.81249 0.13312 0.18276 0.18412 1.17425 0.81436 0.72440 0.68965 0.92166 0.91327 0.87001 0.22039 0.21466 0.14611 1.17442 0.81415 0.75560 0.51827 0.90309 0.89198 0.80677 0.08406 0.12384 0.15481 1.17442 0.81415 0.75553 0.52134 0.89587 0.89327 0.81298 0.01949 0.12884 0.21563 1.17442 0.81418 0.75442 0.53325 0.91366 0.87643 0.81308 0.14895 0.03203 0.18397 0.50979 0.25425 0.51365 0.29980 0.50735 0.22847 0.51589 0.27184 0.51367 0.28075 0.51324 0.26611 0.51224 0.27398 0.51383 0.28041 0.51162 0.24094 0.51573 0.27431 0.50844 0.26366 0.51177 0.28350 0.51142 0.29378 0.50889 0.27479 0.51032 0.27310 0.50986 0.24888 0.50883 0.27952 0.50685 0.24305 0.50795 0.27966 0.51666 0.25363 0.51606 0.24952 0.51017 0.27480 0.51103 0.27520 0.51052 0.26107 0.51645 0.26164 0.51633 0.26055 0.51611 0.25756 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066891 -0.279547 -0.038501 -0.329842 -0.435169 -0.372134 -0.574316 -0.352454 0.087549 0.504578 -0.163977 -0.372774 -0.660098 -0.697475 -0.424842 -0.403080 -0.688752 -0.226982 -0.231506 -0.244385 0.235959 0.186548 0.264181 0.212271 0.205575 0.220652 0.213778 0.205767 0.247445 0.209962 0.227903 0.204730 0.194800 0.216323 0.216582 0.241258 0.211642 0.250106 0.212395 0.229714 0.234415 0.215036 0.213772 0.228408 0.221913 0.223125 0.226333 0.00000 4.97873175e-01 -1.21607705e+00 -6.07811152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2655 -3.0910 -1.5449 3.6800 -117.5283 -126.4286 -132.4635 -0.9224 -7.2571 1.0952 7.9452 -0.9551 -6.9900 -0.9224 -7.2571 1.0952 -32.6947 -46.1665 -0.7433 -37.8554 -8.6038 14.3024 -25.9980 -12.9381 -4.6798 -25.4136 -13796.8885 -1527.6052 -675.0934 172.1313 -238.9233 -137.0726 11.5278 84.2219 5.4156 -2605.7414 -2644.6587 -363.0941 100.6486 -5.1757 -48.5125 0 -1190.9025095 6.889E-9 6.342E-6 5.9070287,-0.7101113,-5.1969175,-0.6857508,-5.3955038,0.8142561 C01 [X(C17H27N1O1S1)] 0.4978732 -1.2160771 -0.6078112 @ 0.000001979 -0.000015254 -0.000003203 -0.000013181 -0.000005393 0.000007118 0.000007508 -0.000009857 -0.000003036 0.000004144 -0.000005415 0.000009137 -0.000007067 0.000003596 -0.000010077 0.000001824 0.000002990 -0.000006950 0.000002511 -0.000000481 0.000006406 -0.000003485 -0.000013646 0.000000271 0.000003971 0.000000559 -0.000004850 -0.000002106 0.000004434 -0.000001978 0.000015266 0.000031533 0.000010873 -0.000018164 -0.000009763 0.000009086 -0.000009106 0.000008971 -0.000020433 0.000013889 -0.000010624 0.000002072 -0.000001552 0.000000206 -0.000003388 0.000007439 0.000003010 -0.000002863 -0.000000442 -0.000007763 -0.000003461 -0.000000463 0.000001215 -0.000003473 -0.000003494 0.000004047 0.000004623 -0.000000468 0.000005464 0.000002993 0.000000029 0.000003062 0.000003144 -0.000000808 0.000003315 -0.000003146 -0.000001590 -0.000002972 0.000002139 0.000005562 0.000001357 -0.000002068 -0.000001503 0.000000070 -0.000001096 0.000000676 0.000001564 -0.000000090 0.000001529 0.000005124 0.000000286 -0.000001359 0.000006542 -0.000003430 -0.000001393 0.000001875 0.000002741 -0.000001348 0.000002066 -0.000009050 0.000006417 -0.000013758 0.000008891 0.000003907 0.000001665 0.000002424 0.000000295 0.000006818 -0.000001895 -0.000000910 -0.000004474 -0.000003807 -0.000001554 -0.000004430 -0.000000153 0.000004685 -0.000001679 0.000001355 0.000002996 -0.000000048 0.000002102 -0.000001593 0.000005082 -0.000000763 -0.000008564 0.000008292 0.000006171 0.000000220 0.000003539 -0.000003236 0.000001621 0.000001624 0.000004509 0.000004224 -0.000004937 0.000003888 0.000000576 -0.000008794 -0.000001805 -0.000006826 -0.000007043 0.000003626 -0.000002401 0.000003101 -0.000003088 0.000000301 0.000002513 0.000004047 -0.000002190 0.000002696 -0.000000558 266.2529999999999 AuxInfo=1/0/N:17,13,14,12,8,20,18,19,6,4,15,16,7,5,9,10,11,3,2,1/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,20.1/rA:47S1ONCCCCCCC3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s2;s7;s1s2s3;s9;s8;s9;s10;s10;s12;s15;s16;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000185225 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2529999999999 0 1 AuxInfo=1/0/N:17,13,14,12,8,20,18,19,6,4,15,16,7,5,9,10,11,3,2,1/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,20.1/rA:47S1ONCCCCCCC3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s2;s7;s1s2s3;s9;s8;s9;s10;s10;s12;s15;s16;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11669.inp" -scrdir="/scratch/" chk=000185225-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185225 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000065 0.000014 0.014001 0.003756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.727366e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.1391295106 262 600 262 80 80 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:17,13,14,12,8,20,18,19,6,4,15,16,7,5,9,10,11,3,2,1/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,20.1/rA:47S1ONCCCCCCC3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s2;s7;s1s2s3;s9;s8;s9;s10;s10;s12;s15;s16;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763938 0.000000 2.750242 2.274486 0.000000 3.657588 4.492995 2.521041 0.000000 3.112199 3.673739 1.481903 1.545275 0.000000 4.679697 5.936648 3.883139 1.543692 2.556773 0.000000 5.674678 6.979919 5.096316 2.575957 3.948701 1.554256 0.000000 4.133145 2.659962 1.487181 3.400460 2.534571 4.737798 5.865966 0.000000 3.119001 1.504157 3.684195 5.670348 4.973668 7.079605 8.019536 4.150452 0.000000 6.845398 8.363775 6.406195 3.931690 5.114025 2.557609 1.521832 7.190708 9.398197 0.000000 1.724670 1.393466 1.372490 3.316789 2.477977 4.670700 5.778296 2.505854 2.505269 7.101049 0.000000 4.498613 2.420722 4.647458 6.903814 6.037459 8.333400 9.354553 4.734859 1.536579 10.738181 3.685294 0.000000 4.928940 3.319028 2.522247 4.570767 3.365373 5.700979 6.994541 1.543729 4.711567 8.183522 3.366073 4.903137 0.000000 3.654329 2.466236 4.343205 5.857012 5.551971 7.292073 7.964516 4.786565 1.533772 9.397852 3.245198 2.576795 5.681599 0.000000 8.042443 9.320182 7.243803 4.827563 5.938153 3.468511 2.561481 7.817346 10.460173 1.418760 8.106882 11.730410 8.716923 10.488755 0.000000 7.001946 8.905358 7.070284 4.707134 5.755319 3.333021 2.554730 8.050914 9.806339 1.419738 7.575571 11.202216 9.003337 9.824408 2.437038 0.000000 4.810519 2.982268 4.834072 7.256014 6.118608 8.575519 9.777310 4.903349 2.575839 11.069087 4.018736 1.542462 4.614930 3.954160 12.018965 11.493517 0.000000 9.179459 10.608002 8.509575 6.130328 7.142826 4.684486 3.863442 9.116564 11.733522 2.465078 9.353968 13.011645 9.927108 11.799239 1.413931 2.819936 13.236595 0.000000 8.279733 10.243579 8.361164 6.034826 6.990459 4.584076 3.858008 9.317335 11.152069 2.464923 8.895351 12.535359 10.179520 11.210152 2.819962 1.412668 12.759323 2.443415 0.000000 9.288860 11.030596 9.012359 6.649072 7.609038 5.146947 4.374897 9.801293 12.052878 2.853587 9.710594 13.386619 10.605152 12.131565 2.450527 2.450245 13.583276 1.413961 1.414767 0.000000 3.080811 4.255480 2.742041 1.106845 2.162383 2.183067 2.816498 3.825189 5.209237 4.222287 3.078222 6.578025 5.114269 5.205527 5.315231 4.797560 7.091690 6.601038 6.189714 6.977080 0.000000 4.412731 4.667703 2.775292 1.109568 2.186863 2.186181 2.815041 3.183624 5.912947 4.238423 3.730383 7.056081 4.477615 5.971453 4.913205 5.249081 7.511740 6.292331 6.557700 7.007546 1.785986 0.000000 2.674373 3.930937 2.107904 2.176348 1.104297 2.782445 4.227353 3.384065 5.045208 5.218739 2.606967 6.153325 3.976597 5.739964 6.167263 5.596206 6.103189 7.255059 6.774394 7.525403 2.502130 3.095369 0.000000 4.120562 4.332724 2.100740 2.191597 1.107218 2.816495 4.266383 2.581288 5.734124 5.275112 3.315548 6.619170 3.044761 6.419544 5.867532 6.030388 6.535399 7.018819 7.155304 7.597460 3.088603 2.540695 1.793991 0.000000 5.418542 6.400803 4.189083 2.191187 2.802565 1.109277 2.183823 4.801204 7.666977 2.791369 5.192412 8.802672 5.556684 8.004867 3.274228 3.717821 8.915834 4.422446 4.760556 5.057756 3.104704 2.551569 3.126878 2.607054 0.000000 4.400029 6.096664 4.158844 2.179701 2.780505 1.108416 2.182371 5.237489 7.128589 2.774252 4.738030 8.414639 6.074345 7.437886 3.856772 3.062893 8.558821 4.861445 4.256854 5.030294 2.528090 3.099541 2.547214 3.142869 1.776388 0.000000 5.306430 6.804882 5.184950 2.774251 4.208579 2.173237 1.107946 6.094505 7.677528 2.169012 5.622498 9.093753 7.338341 7.472343 3.395180 2.736855 9.636459 4.584967 4.118894 4.878167 2.557761 3.107390 4.391928 4.771726 3.087706 2.527828 0.000000 6.197330 7.104386 5.232079 2.804453 4.240978 2.179823 1.107741 5.747756 8.205906 2.168658 6.034011 9.480210 6.936405 8.064647 2.687996 3.435024 9.978860 4.088380 4.614323 4.879343 3.152086 2.587690 4.765555 4.451337 2.525335 3.090970 1.779360 0.000000 4.337586 2.295317 2.113125 4.028808 3.391917 5.485074 6.455675 1.101179 3.641548 7.867300 2.642610 4.125577 2.181460 4.095365 8.534891 8.734958 4.562643 9.879635 10.052520 10.574790 4.226710 3.694998 4.201622 3.622333 5.671054 6.017080 6.550668 6.260863 0.000000 4.799894 3.650373 2.097914 3.089244 2.588450 4.301024 5.307458 1.106115 5.120068 6.604722 3.320303 5.771453 2.190198 5.565101 7.084800 7.606393 6.002738 8.398298 8.843081 9.199635 3.717864 2.586341 3.626984 2.410408 4.232799 4.992343 5.666799 5.033801 1.786258 0.000000 2.603821 2.107258 3.922408 5.755858 5.006848 7.034818 8.016517 4.691490 1.107305 9.307190 2.593462 2.196704 5.178286 2.181009 10.445799 9.562213 2.781056 11.653430 10.865445 11.848390 5.231907 6.193659 4.834696 5.829229 7.671117 6.911466 7.630478 8.348743 4.398153 5.665684 0.000000 5.120409 2.623323 4.738040 7.002643 6.203664 8.492441 9.464889 4.500413 2.165674 10.896832 4.011634 1.107847 4.682359 2.825662 11.803748 11.487613 2.188684 13.127125 12.841896 13.610836 6.754177 6.981024 6.505276 6.697189 8.901237 8.712453 9.256484 9.461798 3.714434 5.464255 3.097137 0.000000 5.116381 3.377598 5.638950 7.780862 6.995672 9.202290 10.155551 5.799023 2.144205 11.541200 4.567598 1.108128 6.011014 2.749470 12.588884 11.940172 2.184863 13.867229 13.278583 14.190125 7.347433 7.955572 7.050111 7.642717 9.741224 9.241405 9.805032 10.304029 5.141909 6.814059 2.574484 1.777684 0.000000 5.961001 4.089986 3.470784 5.335301 4.284890 6.444328 7.652211 2.187767 5.417887 8.838170 4.331742 5.409978 1.105581 6.295368 9.245067 9.762633 5.149848 10.461040 10.921645 11.244984 5.931365 5.049779 4.997450 3.847892 6.203613 6.931376 8.054479 7.458005 2.537391 2.516402 6.017689 4.986574 6.496969 0.000000 5.106950 4.044643 2.782515 4.472383 3.149112 5.355090 6.751174 2.201006 5.443569 7.793406 3.767128 5.730802 1.105109 6.478128 8.263660 8.572125 5.276494 9.387107 9.659936 10.036028 5.165686 4.514144 3.635493 2.549276 5.059456 5.645441 7.210255 6.777974 3.106806 2.566624 5.735269 5.642972 6.832360 1.789428 0.000000 4.718087 2.900079 2.816502 5.176198 3.864574 6.361046 7.692679 2.187588 4.103320 8.899438 3.218185 4.084042 1.103240 5.270923 9.541395 9.607493 3.592947 10.741956 10.800196 11.326949 5.554126 5.222275 4.254317 3.742215 6.326616 6.597219 7.930489 7.727952 2.511967 3.104352 4.523709 3.967796 5.180090 1.791182 1.790883 0.000000 4.438119 2.729882 4.515748 6.035434 5.805259 7.534506 8.144560 4.636940 2.186426 9.630169 3.675519 2.821971 5.577346 1.104939 10.626920 10.195146 4.284446 11.982895 11.599563 12.431167 5.476612 5.945465 6.184264 6.579516 8.181887 7.832229 7.709952 8.094076 3.758845 5.325821 3.103113 2.620888 3.065408 6.019344 6.487237 5.262623 0.000000 3.111636 2.716520 4.087461 5.170931 5.087746 6.536636 7.092746 4.766870 2.178700 8.505153 3.011647 3.523414 5.858485 1.103163 9.643598 8.881909 4.750971 10.936446 10.268181 11.222324 4.388327 5.347285 5.244167 6.054615 7.341700 6.662530 6.518112 7.238115 4.214891 5.417442 2.500248 3.813332 3.770964 6.557873 6.547729 5.597386 1.799578 0.000000 4.342568 3.432901 5.389036 6.854458 6.561983 8.243896 8.868939 5.865730 2.174860 10.274052 4.209760 2.860461 6.679993 1.105632 11.415293 10.612542 4.262149 12.704287 11.985141 12.969118 6.130836 7.015178 6.654665 7.455499 9.002930 8.319839 8.298128 9.010200 5.164422 6.666630 2.537490 3.237878 2.581948 7.283756 7.473684 6.175268 1.793032 1.787560 0.000000 8.220121 9.178605 7.076664 4.749628 5.860664 3.588830 2.764753 7.450080 10.393065 2.177558 8.056335 11.594848 8.345280 10.407953 1.097566 3.432785 11.906846 2.177826 3.917509 3.442750 5.356466 4.598788 6.274081 5.681904 3.227990 4.238297 3.705547 2.462946 8.140165 6.608835 10.490859 11.567473 12.489279 8.759505 7.934933 9.246717 10.436335 9.620221 11.381069 0.000000 6.299071 8.412240 6.755986 4.528265 5.525387 3.351458 2.752674 7.879825 9.186839 2.178097 7.074677 10.622975 8.869585 9.180007 3.432394 1.097519 10.943036 3.917438 2.176869 3.442701 4.399816 5.217164 5.233602 5.977125 3.992321 2.858952 2.556436 3.769229 8.508892 7.570499 8.863121 10.985094 11.296943 9.707530 8.497095 9.367036 9.637753 8.209790 9.900292 4.340545 0.000000 4.599792 3.424914 5.149706 7.448220 6.285180 8.669848 9.895627 5.492436 2.846246 11.117410 4.194068 2.198029 5.224639 4.257930 12.136571 11.408841 1.105836 13.298384 12.635219 13.532954 7.220623 7.853907 6.073804 6.765786 9.058503 8.511843 9.709332 10.214447 5.287590 6.596366 2.602731 3.113054 2.544360 5.897428 5.723843 4.202099 4.825189 4.936381 4.433850 12.122323 10.789568 0.000000 5.915531 3.961789 5.785269 8.253974 7.090004 9.583532 10.798237 5.664556 3.532101 12.096939 5.067822 2.197066 5.199872 4.767204 13.006748 12.555317 1.105076 14.229559 13.816260 14.610688 8.133226 8.447319 7.115731 7.419629 9.870284 9.596389 10.686247 10.957082 5.266629 6.741095 3.810359 2.530107 2.536561 5.555236 5.887432 4.148668 4.959917 5.665546 4.960001 12.852846 12.025928 1.788161 0.000000 4.575588 2.654597 4.111638 6.601208 5.358014 7.882372 9.156599 4.069383 2.843583 10.417869 3.548613 2.190738 3.590652 4.293815 11.291317 10.905232 1.104183 12.495850 12.146446 12.895197 6.587025 6.836621 5.399757 5.645000 8.118522 7.904055 9.126871 9.336209 3.889028 5.163655 3.100670 2.551778 3.104950 4.154511 4.205848 2.533100 4.544325 4.951257 4.836699 11.142048 10.433819 1.785231 1.788863 0.000000 10.110753 11.388001 9.240435 6.916339 7.889643 5.516373 4.738671 9.719420 12.571748 3.454511 10.171289 13.804591 10.469040 12.650704 2.178596 3.916126 14.007695 1.096210 3.438369 2.179400 7.471200 6.965567 8.075049 7.651959 5.105599 5.784615 5.526307 4.782839 10.493771 8.927397 12.541913 13.864646 14.692150 10.916509 9.903428 11.341165 12.775248 11.817624 13.585760 2.504680 5.013623 14.115917 14.971979 13.223938 0.000000 8.619196 10.778546 8.996522 6.765576 7.643310 5.364464 4.731019 10.052690 11.592522 3.454443 9.411356 12.997379 10.891955 11.659241 3.916084 2.177399 13.196758 3.438119 1.096142 2.179978 6.816490 7.388443 7.294865 7.873856 5.620702 4.863923 4.829769 5.569547 10.782202 9.661527 11.213527 13.381407 13.691055 11.691713 10.359872 11.439426 12.129947 10.698491 12.369264 5.013625 2.503685 12.987502 14.267128 12.631898 4.346343 0.000000 10.284189 12.078148 10.049851 7.719366 8.627463 6.203943 5.470739 10.837326 13.095195 3.949460 10.746508 14.425222 11.588702 13.195150 3.444799 3.444276 14.583037 2.182173 2.182819 1.095876 8.053622 8.087004 8.501049 8.576167 6.062412 6.033601 5.954247 5.955768 11.633818 10.233638 12.859816 14.667843 15.227683 12.221664 10.974329 12.309087 13.512880 12.282394 14.020981 4.348784 4.348499 14.503999 15.608177 13.886115 2.513877 2.514384 0.000000 C17H27NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:17,13,14,12,8,20,18,19,6,4,15,16,7,5,9,10,11,3,2,1/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,20.1/rA:47S1ONCCCCCCC3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s2;s7;s1s2s3;s9;s8;s9;s10;s10;s12;s15;s16;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7513888 0.0903817 0.0853700 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 78315 LenC2= 12732 LenP2D= 38512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.13D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1190.49927149518 -1190.61970268580 -0.120431190613 -1190.88071542026 -0.261012734467 -1190.88776416489 -0.007048744623 -1190.90100465783 -0.013240492941 -1190.90220500115 -0.001200343324 -1190.90230716685 -0.000102165694 -1190.90231484058 -0.000007673733 -1190.90251593358 -0.000201092997 -1190.90251831135 -0.000002377772 -1190.90251725527 0.000001056079 -1190.90251943453 -0.000002179259 -1190.90251946447 -0.000000029937 -1190.90251946596 -0.000000001497 -1190.90251946602 -0.000000000054 -1190.90251946605 -0.000000000035 -1190.90251947 16 1.185583600599e+03 -6.011007943962e+03 2.023382694386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.62D+02 7.64D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.21D+02 1.99D+00. 141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.01D-01 5.37D-02. 141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.03D-05 6.93D-04. 67 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.03D-08 9.22D-06. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.45D-13 6.36D-08. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.14D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 636 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.188 -8.389 207.951 19.334 18.308 153.112 390.634 -14.362 413.055 50.002 74.093 264.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5038.300S 2017-10-10T23:16:57.000+02:00 -88.02153 -18.79678 -14.03982 -10.01334 -9.95417 -9.93969 -9.93171 -9.90953 -9.90201 -9.90158 -9.90056 -9.89953 -9.89850 -9.89813 -9.89635 -9.89466 -9.89433 -9.89325 -9.88474 -9.88209 -7.62359 -5.64771 -5.63904 -5.63478 -0.97908 -0.87183 -0.77268 -0.73296 -0.72395 -0.70398 -0.68824 -0.66820 -0.65970 -0.65228 -0.63555 -0.59364 -0.57774 -0.57055 -0.54075 -0.53860 -0.52522 -0.51361 -0.48356 -0.47305 -0.45310 -0.43666 -0.42501 -0.40965 -0.40404 -0.40227 -0.39638 -0.38969 -0.38406 -0.38094 -0.36916 -0.36772 -0.36409 -0.35674 -0.35470 -0.34468 -0.34344 -0.33170 -0.32931 -0.32041 -0.31348 -0.31138 -0.30888 -0.30229 -0.29891 -0.29853 -0.29393 -0.29182 -0.28497 -0.28127 -0.27053 -0.22592 -0.22059 -0.21191 -0.18217 -0.17168 -0.03323 -0.03286 -0.03050 0.05135 0.06978 0.07711 0.07926 0.08577 0.08905 0.09522 0.09909 0.10069 0.10174 0.11162 0.12374 0.13113 0.13275 0.13447 0.13817 0.13937 0.14155 0.14394 0.14832 0.15305 0.15628 0.16058 0.16733 0.16891 0.17119 0.17438 0.17844 0.18117 0.18599 0.18801 0.19089 0.19572 0.20234 0.20458 0.21124 0.21254 0.21505 0.22029 0.22807 0.23480 0.23815 0.24083 0.24922 0.25376 0.25773 0.26820 0.27861 0.28016 0.28746 0.29068 0.29774 0.30614 0.31012 0.31135 0.32326 0.32927 0.33224 0.33975 0.34048 0.34446 0.35323 0.35487 0.35985 0.36563 0.37491 0.37568 0.37959 0.38641 0.39254 0.40080 0.40539 0.40997 0.41151 0.41402 0.42940 0.43407 0.43765 0.44061 0.44963 0.45935 0.46717 0.47458 0.48178 0.49475 0.49696 0.50556 0.52184 0.52963 0.53853 0.56660 0.56995 0.57998 0.59656 0.61613 0.62982 0.63456 0.65131 0.66140 0.67287 0.70804 0.74070 0.74855 0.75871 0.76622 0.78050 0.81565 0.83159 0.85916 0.86827 0.88785 0.89952 0.90889 0.91682 0.92296 0.92953 0.94208 0.95302 0.97191 0.97829 0.98535 1.01216 1.01807 1.03130 1.03971 1.04415 1.05457 1.06332 1.07060 1.07975 1.08537 1.09535 1.10886 1.11401 1.12563 1.13809 1.14324 1.14962 1.15716 1.17674 1.19297 1.21097 1.22147 1.23128 1.26936 1.28614 1.29636 1.33331 1.36193 1.40183 1.40413 1.46662 1.48287 1.52756 1.74856 5.17551 5.21189 5.24847 7.43537 22.33024 22.40693 22.47594 22.50802 22.52401 22.55224 22.55837 22.60070 22.60956 22.63687 22.63765 22.65321 22.66370 22.67925 22.68186 22.68700 22.78198 31.49599 41.53543 191.67545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066878 -0.279561 -0.038548 -0.329869 -0.435184 -0.372134 -0.574332 -0.352446 0.087568 0.504599 -0.163934 -0.372786 -0.660098 -0.697472 -0.424857 -0.403092 -0.688732 -0.226975 -0.231504 -0.244397 0.235962 0.186562 0.264191 0.212269 0.205573 0.220658 0.213784 0.205773 0.247435 0.209966 0.227894 0.204731 0.194800 0.216324 0.216586 0.241258 0.211645 0.250107 0.212395 0.229720 0.234414 0.215030 0.213769 0.228407 0.221913 0.223123 0.226341 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 S O N C C C C C C C C C C C C C C C C C -0.066878 -0.279561 -0.038548 0.092656 0.041276 0.054097 -0.154775 0.104955 0.315462 0.504599 -0.163934 0.026745 0.014071 -0.023324 -0.195136 -0.168677 -0.031527 -0.005063 -0.008382 -0.018057 0.00000 4.88275993e-01 1.23084358e+00 5.85413583e-01 2.74188447e+02 -8.38871359e+00 2.07950830e+02 1.93337726e+01 1.83080641e+01 1.53111941e+02 -0.0014 -0.0004 0.0015 1.9469 5.5320 13.5851 18.5619 21.8305 22.8594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7312 21.8231 22.8119 39.7201 45.6200 57.4190 73.4510 77.8273 89.7473 102.8160 105.8660 130.9079 144.8130 180.4822 190.3643 201.9611 211.7698 214.4491 238.1636 293.4284 322.0615 331.1306 338.7976 353.6101 380.6613 396.7798 403.8456 426.3621 478.1417 501.3399 524.7422 538.8667 583.2390 617.0339 617.7431 649.0338 705.8838 739.8439 758.0163 770.7333 780.8010 789.0776 808.9669 816.7670 853.3469 856.6197 888.7872 915.0300 919.3862 965.2688 975.7485 987.9947 989.9495 992.8207 999.1468 1018.4126 1027.7403 1038.5573 1047.6292 1053.1185 1065.3874 1079.0144 1092.5991 1097.7802 1110.2324 1122.8041 1131.1126 1165.4992 1171.3007 1183.1714 1187.4118 1217.1819 1224.4036 1240.2014 1254.5759 1263.1169 1284.6162 1291.4675 1296.7957 1307.0759 1313.8540 1328.5071 1331.5661 1345.7144 1350.7627 1359.0175 1368.9108 1382.2913 1383.5339 1384.1244 1391.5126 1429.6521 1439.8962 1451.1448 1456.4687 1464.1223 1466.3931 1468.5396 1471.7224 1474.7624 1478.0083 1480.7769 1484.1187 1486.6141 1487.9885 1499.6064 1592.7534 1614.5517 2967.0427 2971.1413 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