Gaussian 09 GINC-KIMIK2080 CBGUSER 000253570 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2187999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,9,10,23,11,8,7,6,22,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:45O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s6;s6;;s7;s7;s8s9;s8s10;s11s12;s11s13;s2;s2;s3;s3;s1s4s8;s5s11;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19157.inp" -scrdir="/scratch/" chk=000253570.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 000253570 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 23 22 6 18 19 7 20 21 5 22 45 23 9 10 12 13 14 15 22 14 24 15 25 16 17 23 16 26 17 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2068 1.4154 1.4875 1.4875 1.4262 1.4895 1.4893 1.3705 1.4314 1.0268 1.3074 1.4189 1.4187 1.4157 1.4149 1.4017 1.4033 1.4927 1.3896 1.0873 1.3892 1.0876 1.4062 1.407 1.4717 1.3909 1.0873 1.3907 1.0878 1.0918 1.093 1.0898 1.095 1.1048 1.1028 1.1019 1.1019 1.1027 1.1049 1.1045 1.1022 1.1011 1.1021 1.1048 1.1011 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 7 7 20 5 5 22 4 2 2 9 3 3 12 14 14 15 6 6 14 6 6 15 16 16 17 7 7 16 7 7 17 8 8 9 8 8 10 11 11 12 11 11 13 2 2 2 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 3 3 3 41 41 42 1 1 4 5 5 11 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 18 19 19 20 21 21 22 45 45 23 9 10 10 12 13 13 15 22 22 14 24 24 15 25 25 17 23 23 16 26 26 17 27 27 9 28 28 10 29 29 12 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 4 8 8 11 44 44 117.5229 117.5182 112.13 116.3926 116.4775 111.4186 118.8527 121.563 119.546 119.0878 120.5267 120.594 118.6097 120.4155 120.7856 118.5013 119.5503 121.4097 118.9757 120.3487 120.4214 119.2291 120.3623 120.4787 119.1586 118.7441 119.1532 122.1027 120.4604 120.3742 119.1589 120.5451 120.5598 118.8906 120.5723 119.8332 119.5896 120.5442 119.5295 119.9253 120.9088 119.9693 119.1217 120.8381 119.4201 119.7414 109.7752 109.5665 113.4548 106.7982 108.5308 108.4905 113.4732 109.5948 109.7317 108.501 108.5247 106.7893 109.5221 109.4211 113.75 106.822 108.5277 108.5625 109.4711 109.4344 113.817 106.7945 108.5794 108.5034 123.5752 125.3282 111.0897 119.1901 125.6585 115.1514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 6 6 6 19 19 19 6 6 6 18 18 18 20 20 21 21 7 7 7 21 21 21 7 7 7 20 20 20 22 45 5 5 45 45 4 4 2 2 10 10 2 2 9 9 3 3 13 13 3 3 12 12 15 15 22 22 14 14 22 22 14 14 15 15 6 6 24 24 6 6 25 25 17 17 23 23 16 16 23 23 16 16 17 17 7 7 26 26 7 7 27 27 2 2 2 2 2 2 2 2 2 2 2 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 5 5 22 22 22 22 23 23 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 16 16 16 16 17 17 17 17 9 10 9 10 32 33 34 32 33 34 35 36 37 35 36 37 12 13 12 13 38 39 40 38 39 40 41 42 43 41 42 43 23 23 1 8 1 8 11 44 14 24 14 24 15 25 15 25 16 26 16 26 17 27 17 27 9 28 9 28 10 29 10 29 1 4 1 4 8 28 8 28 8 29 8 29 12 30 12 30 13 31 13 31 5 44 5 44 11 30 11 30 11 31 11 31 24.098 -161.9487 162.7264 -23.3203 -54.8339 -171.8166 66.7767 164.4217 47.4389 -73.9677 -66.4324 172.1143 55.1512 74.3141 -47.1392 -164.1023 27.5669 -158.7922 162.2042 -24.1549 -56.8377 -173.6186 64.7865 166.3338 49.5529 -72.042 174.0612 57.335 -64.2393 -49.1499 -165.8761 72.5496 -177.6636 0.0759 3.2543 -177.654 -174.5317 4.56 -179.4864 0.5301 173.1266 -6.5577 -0.9449 179.3708 -173.4285 6.3384 0.6389 -179.5942 173.3149 -5.7438 -0.4692 -179.5279 -173.3504 5.8711 0.4099 179.6314 0.7816 -178.4054 177.8349 -1.352 -1.0901 178.5378 -178.2155 1.4125 -119.4564 61.4712 57.6134 -121.4589 0.2401 179.4289 179.9281 -0.883 0.3737 -179.2527 -179.3962 0.9773 -0.3105 179.8496 179.7172 -0.1227 0.25 -179.9659 -179.7785 0.0056 -176.8509 3.1342 3.1777 -176.8371 0.4277 -179.7311 179.4977 -0.6611 -0.3073 179.9092 -179.5417 0.6749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 11761 LenP2D= 36671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00431 0.00514 0.00523 0.00561 0.00694 0.00752 0.01095 0.01243 0.01369 0.01424 0.01482 0.01653 0.01680 0.01705 0.01748 0.01761 0.01916 0.01955 0.02006 0.02017 0.02029 0.02045 0.02087 0.02098 0.02106 0.02122 0.02126 0.02136 0.02155 0.02216 0.02640 0.04271 0.04801 0.06936 0.06940 0.06949 0.06972 0.07090 0.07237 0.07241 0.07257 0.15165 0.15614 0.15859 0.15976 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16013 0.16022 0.16027 0.16082 0.16097 0.16223 0.21486 0.21891 0.22004 0.22039 0.22817 0.22977 0.23175 0.23865 0.24104 0.24731 0.24992 0.24997 0.24999 0.25005 0.25049 0.25118 0.25789 0.28034 0.31414 0.33034 0.33106 0.33138 0.33176 0.33196 0.33273 0.33384 0.33398 0.33443 0.33464 0.33477 0.33510 0.33566 0.33634 0.33659 0.33714 0.33810 0.34242 0.34366 0.34488 0.34806 0.34868 0.35095 0.35127 0.35377 0.35473 0.35973 0.39532 0.40383 0.40857 0.40996 0.41320 0.42276 0.43276 0.43635 0.44053 0.44148 0.44935 0.45612 0.45808 0.46993 0.47294 0.49833 0.53040 0.65142 0.89967 RFO step: Lambda=-1.13340941D-07. 1 2 3 0.00144659 0.00000140 0.00000000 0.00000663 0.00000657 0.00000657 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 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 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 2.38944 2.63813 2.77474 2.77613 2.64125 2.77353 2.77551 2.61482 2.66498 1.94789 2.49586 2.70773 2.71038 2.70656 2.71453 2.68622 2.68410 2.83222 2.65573 2.06626 2.64822 2.06622 2.68716 2.69487 2.76017 2.65460 2.06647 2.64540 2.06683 2.07444 2.06980 2.07524 2.06950 2.09529 2.08103 2.09671 2.09552 2.08113 2.09531 2.09629 2.08122 2.09647 2.08133 2.09533 2.09586 2.10140 2.09652 2.09605 2.09040 2.09527 2.09720 2.09069 2.11213 2.09453 2.07447 2.04005 2.11638 2.11717 2.04960 2.11739 2.11405 2.05175 2.05119 2.18148 2.05010 2.10964 2.10019 2.07321 2.10930 2.10018 2.07371 2.05403 2.09907 2.13008 2.10621 2.10162 2.07536 2.11384 2.09745 2.07189 2.12144 2.10871 2.05202 2.12491 2.05374 2.10451 2.12388 2.08361 2.07569 2.11666 2.06373 2.10279 1.94861 1.91035 1.95376 1.88181 1.88371 1.88303 1.95159 1.90982 1.95074 1.88334 1.88345 1.88239 1.95112 1.91074 1.95173 1.88238 1.88235 1.88294 1.90982 1.95099 1.95229 1.88256 1.88310 1.88252 2.14209 2.14175 1.99910 2.12222 2.12890 2.03207 -0.00621 -3.13860 3.11333 -0.01906 -1.03047 -3.11264 1.08360 2.13310 0.05092 -2.03602 -1.04985 -3.13546 1.06385 2.06977 -0.01583 -2.09971 0.00303 -3.13860 3.13915 -0.00248 -1.05406 -3.13878 1.05861 2.09299 0.00827 -2.07753 3.13156 1.04730 -1.06588 -0.01549 -2.09974 2.07026 -3.09093 -0.01893 0.09099 -3.07355 -2.98178 0.13686 -3.13704 0.00384 3.13476 -0.02548 -0.01569 3.10726 -3.13852 0.00509 0.01194 -3.12764 3.14057 -0.00106 -0.00099 3.14056 -3.14004 0.00222 0.00152 -3.13941 0.01991 -3.07204 3.12943 0.03748 -0.02377 3.11147 -3.13575 -0.00051 -2.80498 0.35955 0.30456 -2.81409 -0.00031 3.09319 -3.12354 -0.03004 0.00800 -3.12705 -3.13558 0.01255 0.00138 -3.14054 -3.14054 0.00073 -0.00084 3.13984 3.14108 -0.00143 3.12899 -0.01193 -0.01293 3.12933 -0.00046 3.14145 3.14117 -0.00010 -0.00062 -3.14127 3.14032 -0.00033 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00001 0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 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0.00041 0.00009 0.00037 0.00028 0.00055 0.00001 0.00028 0.00026 -0.00007 0.00006 -0.00026 -0.00037 -0.00069 -0.00001 0.00014 0.00042 0.00057 0.00003 -0.00011 -0.00034 -0.00048 -0.00002 0.00020 0.00035 0.00057 0.00024 0.00040 0.00000 0.00016 -0.00020 -0.00024 0.00003 -0.00001 0.00156 0.00130 0.00132 0.00106 0.00005 -0.00012 0.00036 0.00020 -0.00014 -0.00009 -0.00029 -0.00024 0.00021 0.00017 0.00023 0.00020 -0.00020 -0.00021 -0.00022 -0.00024 -0.00030 0.00001 -0.00027 0.00004 0.00006 0.00010 0.00020 0.00024 -0.00008 -0.00007 -0.00030 -0.00029 0.00006 0.00005 0.00004 0.00002 0.00009 0.00003 0.00003 0.00013 0.00013 -0.00001 0.00001 0.00005 0.00000 -0.00002 0.00004 0.00004 -0.00001 -0.00013 -0.00008 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00009 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 -0.00002 0.00002 -0.00009 -0.00001 0.00009 -0.00010 0.00009 0.00002 0.00018 -0.00009 0.00001 0.00008 -0.00006 0.00003 0.00003 0.00011 -0.00035 0.00023 -0.00005 -0.00011 0.00015 -0.00002 -0.00002 0.00004 0.00005 0.00002 -0.00007 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00004 -0.00005 -0.00027 0.00031 -0.00009 0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00027 -0.00005 0.00015 0.00001 0.00004 0.00012 0.00012 0.00000 -0.00017 0.00007 -0.00001 0.00000 -0.00018 -0.00006 0.00005 0.00007 0.00005 0.00010 -0.00006 -0.00022 0.00012 0.00001 0.00011 0.00004 -0.00004 0.00018 -0.00014 -0.00011 0.00010 0.00001 0.00023 0.00078 -0.00122 -0.00066 0.00159 0.00177 0.00156 0.00303 0.00321 0.00300 -0.00012 -0.00028 -0.00017 -0.00156 -0.00172 -0.00161 0.00092 0.00138 -0.00045 0.00001 0.00056 0.00064 0.00053 0.00193 0.00201 0.00189 -0.00077 -0.00061 -0.00058 -0.00214 -0.00198 -0.00195 0.00021 0.00028 0.00049 0.00025 0.00041 0.00017 0.00062 -0.00025 -0.00021 -0.00061 -0.00074 -0.00115 0.00025 0.00063 0.00079 0.00117 -0.00023 -0.00052 -0.00068 -0.00097 0.00024 0.00067 0.00069 0.00111 0.00041 0.00060 0.00022 0.00041 -0.00036 -0.00035 -0.00018 -0.00016 0.00086 0.00111 0.00067 0.00091 0.00015 -0.00005 0.00055 0.00035 -0.00024 -0.00026 -0.00062 -0.00063 0.00029 0.00034 0.00019 0.00024 -0.00029 -0.00040 -0.00018 -0.00029 -0.00071 0.00012 -0.00081 0.00001 0.00020 0.00015 0.00048 0.00043 -0.00021 -0.00010 -0.00063 -0.00052 2.38950 2.63819 2.77478 2.77615 2.64134 2.77356 2.77554 2.61495 2.66511 1.94789 2.49587 2.70778 2.71037 2.70654 2.71456 2.68626 2.68409 2.83209 2.65565 2.06626 2.64823 2.06621 2.68712 2.69487 2.76026 2.65461 2.06647 2.64540 2.06682 2.07443 2.06981 2.07525 2.06950 2.09524 2.08102 2.09675 2.09556 2.08112 2.09531 2.09628 2.08121 2.09649 2.08132 2.09532 2.09588 2.10135 2.09650 2.09603 2.09042 2.09519 2.09720 2.09078 2.11203 2.09462 2.07449 2.04023 2.11630 2.11718 2.04967 2.11733 2.11408 2.05178 2.05130 2.18113 2.05033 2.10958 2.10008 2.07337 2.10928 2.10016 2.07374 2.05408 2.09909 2.13002 2.10619 2.10158 2.07542 2.11382 2.09744 2.07193 2.12139 2.10843 2.05233 2.12482 2.05379 2.10456 2.12387 2.08365 2.07567 2.11664 2.06374 2.10280 1.94835 1.91030 1.95391 1.88182 1.88376 1.88315 1.95171 1.90981 1.95057 1.88341 1.88343 1.88239 1.95094 1.91068 1.95178 1.88245 1.88240 1.88304 1.90977 1.95077 1.95241 1.88258 1.88321 1.88256 2.14205 2.14193 1.99896 2.12211 2.12900 2.03207 -0.00598 -3.13782 3.11212 -0.01972 -1.02889 -3.11087 1.08516 2.13612 0.05414 -2.03302 -1.04997 -3.13574 1.06368 2.06821 -0.01756 -2.10132 0.00395 -3.13722 3.13870 -0.00247 -1.05349 -3.13814 1.05913 2.09492 0.01027 -2.07564 3.13079 1.04670 -1.06646 -0.01763 -2.10172 2.06830 -3.09072 -0.01865 0.09149 -3.07330 -2.98137 0.13703 -3.13642 0.00359 3.13456 -0.02609 -0.01643 3.10611 -3.13827 0.00572 0.01272 -3.12647 3.14034 -0.00158 -0.00167 3.13960 -3.13980 0.00289 0.00221 -3.13829 0.02032 -3.07144 3.12964 0.03789 -0.02413 3.11112 -3.13593 -0.00068 -2.80412 0.36066 0.30522 -2.81318 -0.00016 3.09314 -3.12299 -0.02969 0.00776 -3.12731 -3.13620 0.01192 0.00167 -3.14020 -3.14035 0.00098 -0.00112 3.13944 3.14090 -0.00172 3.12829 -0.01181 -0.01374 3.12934 -0.00026 -3.14158 -3.14153 0.00033 -0.00083 -3.14137 3.13969 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.005732 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 23 22 6 18 19 7 20 21 5 22 45 23 9 10 12 13 14 15 22 14 24 15 25 16 17 23 16 26 17 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2644 1.396 1.4683 1.4691 1.3977 1.4677 1.4687 1.3837 1.4102 1.0308 1.3208 1.4329 1.4343 1.4322 1.4365 1.4215 1.4204 1.4987 1.4053 1.0934 1.4014 1.0934 1.422 1.4261 1.4606 1.4048 1.0935 1.3999 1.0937 1.0977 1.0953 1.0982 1.0951 1.1088 1.1012 1.1095 1.1089 1.1013 1.1088 1.1093 1.1013 1.1094 1.1014 1.1088 1.1091 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 18 7 7 20 5 5 22 4 2 2 9 3 3 12 14 14 15 6 6 14 6 6 15 16 16 17 7 7 16 7 7 17 8 8 9 8 8 10 11 11 12 11 11 13 2 2 2 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 3 3 3 41 41 42 1 1 4 5 5 11 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 18 19 19 20 21 21 22 45 45 23 9 10 10 12 13 13 15 22 22 14 24 24 15 25 25 17 23 23 16 26 26 17 27 27 9 28 28 10 29 29 12 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 4 8 8 11 44 44 120.122 120.0947 119.7713 120.0503 120.1609 119.788 121.0163 120.0076 118.8585 116.8862 121.2598 121.3051 117.4331 121.3176 121.1261 117.5563 117.5243 124.9894 117.4621 120.8732 120.3321 118.7863 120.854 120.3313 118.8146 117.6873 120.2678 122.0449 120.6768 120.4139 118.9094 121.1143 120.1752 118.7106 121.5494 120.82 117.5723 121.7485 117.6708 120.5797 121.6894 119.3823 118.9283 121.2758 118.2433 120.4809 111.6473 109.4552 111.9422 107.8197 107.9289 107.8895 111.8179 109.4244 111.7689 107.9077 107.9135 107.8531 111.791 109.4772 111.8259 107.8527 107.851 107.8846 109.4247 111.7833 111.858 107.863 107.8937 107.8606 122.7328 122.7133 114.5401 121.5942 121.9769 116.4289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 6 6 6 19 19 19 6 6 6 18 18 18 20 20 21 21 7 7 7 21 21 21 7 7 7 20 20 20 22 45 5 5 45 45 4 4 2 2 10 10 2 2 9 9 3 3 13 13 3 3 12 12 15 15 22 22 14 14 22 22 14 14 15 15 6 6 24 24 6 6 25 25 17 17 23 23 16 16 23 23 16 16 17 17 7 7 26 26 7 7 27 2 2 2 2 2 2 2 2 2 2 2 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 5 5 22 22 22 22 23 23 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 16 16 16 16 17 17 17 9 10 9 10 32 33 34 32 33 34 35 36 37 35 36 37 12 13 12 13 38 39 40 38 39 40 41 42 43 41 42 43 23 23 1 8 1 8 11 44 14 24 14 24 15 25 15 25 16 26 16 26 17 27 17 27 9 28 9 28 10 29 10 29 1 4 1 4 8 28 8 28 8 29 8 29 12 30 12 30 13 31 13 31 5 44 5 44 11 30 11 30 11 31 11 -0.356 -179.8288 178.3809 -1.0919 -59.0417 -178.3413 62.0859 122.2174 2.9177 -116.6551 -60.1521 -179.6485 60.954 118.5892 -0.9072 -120.3047 0.1734 -179.8286 179.86 -0.1421 -60.3929 -179.8386 60.6538 119.9194 0.4737 -119.0339 179.4252 60.0062 -61.0703 -0.8875 -120.3065 118.617 -177.097 -1.0847 5.2136 -176.1012 -170.8436 7.8416 -179.7394 0.2201 179.6086 -1.4598 -0.8989 178.0327 -179.8239 0.2918 0.6839 -179.2004 179.9413 -0.0609 -0.0567 179.9411 -179.9108 0.1273 0.0872 -179.8747 1.1406 -176.015 179.3029 2.1473 -1.3618 178.2738 -179.6651 -0.0295 -160.7136 20.6009 17.4498 -161.2357 -0.0178 177.2265 -178.9657 -1.7213 0.4582 -179.1669 -179.6557 0.7191 0.0788 -179.9396 -179.9395 0.0421 -0.0479 179.8993 179.9707 -0.082 179.2781 -0.6835 -0.741 179.2974 -0.0263 -180.0079 -180.0241 -0.0057 -0.0353 -179.9814 179.9271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2187999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,9,10,23,11,8,7,6,22,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:45O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s6;s6;;s7;s7;s8s9;s8s10;s11s12;s11s13;s2;s2;s3;s3;s1s4s8;s5s11;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.490428 0.000000 8.647442 14.202515 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AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,9,10,23,11,8,7,6,22,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:45O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s6;s6;;s7;s7;s8s9;s8s10;s11s12;s11s13;s2;s2;s3;s3;s1s4s8;s5s11;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500544 0.000000 8.851983 14.413388 0.000000 2.348618 6.544814 7.885581 0.000000 2.811472 7.918003 6.542055 1.383705 0.000000 5.134920 1.396041 13.057073 5.176455 6.542186 0.000000 7.571877 13.021417 1.397690 6.500882 5.169889 11.668639 0.000000 2.427626 4.280465 10.287122 2.447595 3.745672 2.884441 8.914439 0.000000 4.880372 2.465376 12.089439 4.329162 5.699882 1.432870 10.695314 2.467011 0.000000 4.260446 2.467150 12.700410 4.893390 6.172110 1.434270 11.336634 2.464960 2.450284 0.000000 5.122952 10.154331 4.280232 3.673566 2.428807 8.812720 2.882549 6.116243 7.823356 8.555605 0.000000 7.566768 12.459639 2.466964 6.093022 4.895504 11.152713 1.432249 8.539745 10.076698 10.979181 2.468609 0.000000 6.418426 12.223826 2.468332 5.690824 4.309477 10.843604 1.436466 8.008529 9.981653 10.381794 2.462957 2.453231 0.000000 3.716203 3.747450 10.709560 2.934727 4.298888 2.468750 9.317205 1.421486 1.405350 2.815657 6.451703 8.748057 8.579728 0.000000 2.865519 3.744987 11.393283 3.714921 4.906977 2.466294 10.045075 1.420366 2.813988 1.401376 7.319600 9.769921 9.042377 2.429846 0.000000 6.481798 11.082183 3.746837 4.802451 3.710774 9.789117 2.465288 7.236771 8.694358 9.669846 1.421983 1.404752 2.814244 7.380654 8.503309 0.000000 5.112331 10.824397 3.747505 4.292815 2.910448 9.444272 2.470093 6.613071 8.591323 8.997005 1.426064 2.823341 1.399886 7.188609 7.668980 2.437242 0.000000 7.533961 1.468329 14.923872 7.195783 8.571089 2.482403 13.528719 5.175789 2.876820 3.809367 10.653334 12.839172 12.851835 4.282097 4.948391 11.442889 11.463112 0.000000 7.132767 1.469065 15.444271 7.564136 8.906200 2.482706 14.063086 5.175475 3.807994 2.878375 11.225462 13.589328 13.178671 4.951064 4.279706 12.232354 11.783658 2.540922 0.000000 10.046364 15.298909 1.467686 8.849432 7.565735 13.973997 2.482364 11.289049 12.925134 13.724194 5.176147 2.877490 3.810127 11.579231 12.461828 4.282230 4.952292 15.705029 16.397030 0.000000 9.182179 15.101446 1.468736 8.568342 7.187730 13.720557 2.484661 10.879159 12.849286 13.234845 5.173806 3.809494 2.878454 11.448791 11.880372 4.949579 4.278251 15.716534 16.047018 2.540296 0.000000 1.264438 5.776712 8.916631 1.410248 2.431964 4.380957 7.565693 1.498745 3.870452 3.804535 4.859266 7.322931 6.582721 2.590398 2.495413 6.096811 5.198698 6.655449 6.616787 9.987347 9.439390 0.000000 4.123273 8.708997 5.740708 2.304759 1.320750 7.378362 4.343021 4.746785 6.373337 7.186381 1.460617 3.797833 3.807745 5.010221 6.006833 2.499840 2.525351 9.197938 9.803546 6.597277 6.603761 3.608817 0.000000 5.829910 2.721099 12.497210 4.974476 6.306106 2.197977 11.107564 3.444733 1.093417 3.451516 8.250458 10.377793 10.505169 2.156498 3.906894 8.985325 9.137544 2.528646 4.183640 13.238948 13.343292 4.744226 6.808903 0.000000 4.887924 2.723229 13.535058 5.832979 7.054597 2.199216 12.189328 3.442456 3.451443 1.093396 9.458124 11.898687 11.175968 3.908757 2.153229 10.614706 9.809623 4.185543 2.530485 14.602846 13.999923 4.648619 8.125023 4.373891 0.000000 8.568754 13.181828 2.723921 6.959828 5.840260 11.910217 2.198384 9.392585 10.776746 11.822745 3.446931 1.093526 3.455086 9.491231 10.658832 2.157392 3.916628 13.472560 14.358612 2.530894 4.186621 8.245620 4.656744 10.995005 12.768393 0.000000 6.696419 12.787273 2.720319 6.328114 4.952805 11.394974 2.199787 8.522166 10.622986 10.822599 3.442339 3.453064 1.093719 9.218172 9.449556 3.907763 2.151028 13.499386 13.664135 4.182112 2.526113 7.049817 4.674909 11.213827 11.550142 4.375712 0.000000 4.079077 4.610004 10.076897 2.677964 3.931070 3.444669 8.688152 2.196501 2.146672 3.911973 5.837344 8.016587 8.072947 1.097745 3.437389 6.638396 6.712840 4.883152 5.910799 10.862331 10.906138 2.857872 4.407458 2.440206 5.005072 8.697317 8.794760 0.000000 2.509718 4.637292 11.281781 4.002303 4.989160 3.462022 9.977178 2.159170 3.909000 2.173763 7.389903 9.848959 8.872837 3.414892 1.095290 8.660438 7.546430 5.931429 4.923573 12.430860 11.645654 2.644767 6.194898 5.001609 2.485656 10.794814 9.166371 4.336633 0.000000 6.835915 10.811969 4.625610 4.878459 4.031303 9.580481 3.452574 7.224388 8.404705 9.611729 2.181819 2.161414 3.912391 7.170569 8.546791 1.098169 3.436451 11.047500 12.030546 4.905579 5.922962 6.257872 2.714141 8.579264 10.600217 2.464594 5.005931 6.342647 8.830816 0.000000 4.273395 10.314996 4.636580 3.917671 2.582919 8.921070 3.464395 6.044146 8.191806 8.346283 2.170496 3.918396 2.171244 6.791695 6.979624 3.425188 1.095135 11.063405 11.183680 5.932436 4.917412 4.569045 2.732979 8.839306 9.094245 5.011572 2.480849 6.458377 6.749131 4.336053 0.000000 7.613136 2.141621 14.576586 6.988964 8.353236 2.808143 13.182369 5.198228 2.849182 4.169260 10.310835 12.408282 12.594195 4.178900 5.160222 11.004026 11.218015 1.108781 3.299213 15.285176 15.442621 6.625979 8.855962 2.315251 4.675428 12.983219 13.303863 4.648202 6.183010 10.530794 10.904036 0.000000 8.510203 2.108517 16.018703 8.271378 9.650043 3.387143 14.622909 6.191823 3.961632 4.575512 11.745541 13.930353 13.938990 5.365728 5.826394 12.532384 12.547925 1.101236 2.576143 16.798412 16.806630 7.683744 10.288611 3.616748 4.735779 14.556576 14.576667 5.984265 6.744088 12.124811 12.132196 1.785901 0.000000 7.572163 2.145829 14.743004 7.145823 8.486480 2.833423 13.358559 5.242456 2.889141 4.187012 10.514057 12.662348 12.703207 4.224607 5.187975 11.279492 11.331044 1.109530 3.269131 15.508247 15.543536 6.669053 9.081234 2.339449 4.679387 13.282700 13.357435 4.677767 6.202535 10.879525 10.953425 1.793841 1.787300 0.000000 6.952243 2.144462 15.484296 7.659783 8.953832 2.818451 14.120152 5.218280 4.167640 2.872372 11.329616 13.739246 13.159771 5.169158 4.199759 12.412452 11.778207 3.279261 1.108903 16.501192 16.005453 6.587162 9.943845 4.658802 2.336326 14.557966 13.574878 6.160625 4.706624 12.292481 11.105251 4.171320 3.355371 3.735014 0.000000 8.213624 2.108806 16.430075 8.544968 9.903316 3.387388 15.042808 6.191902 4.573950 3.963407 12.187671 14.519370 14.194320 5.829133 5.363587 13.147713 12.796270 2.575289 1.101285 17.348100 17.068116 7.655946 10.751140 4.733425 3.618721 15.255797 14.705433 6.717345 6.024840 12.891655 12.224806 3.370356 2.134001 3.326612 1.787038 0.000000 7.039351 2.143773 15.387137 7.568925 8.883756 2.823020 14.014597 5.220512 4.185355 2.867945 11.201617 13.568621 13.112573 5.183312 4.198660 12.225601 11.726962 3.289071 1.108791 16.355149 15.966188 6.592185 9.798359 4.691677 2.321060 14.349853 13.577795 6.193971 4.706694 12.049112 11.110724 3.786943 3.343603 4.161606 1.793167 1.786327 0.000000 10.189825 15.188401 2.143237 8.844791 7.614322 13.889277 2.818972 11.277721 12.770043 13.736124 5.218583 2.865847 4.178939 11.451408 12.514872 4.198755 5.178036 15.508517 16.345118 1.109311 3.286818 10.037022 6.576610 13.007104 14.658712 2.323862 4.675937 10.660938 12.565411 4.682974 6.195127 15.086684 16.603120 15.245528 16.454986 17.265987 16.372856 0.000000 10.940464 16.338734 2.108310 9.856642 8.546667 15.003393 3.388122 12.285540 13.975026 14.713797 6.192492 3.962780 4.576587 12.618752 13.429834 5.366217 5.829623 16.769475 17.416235 1.101335 2.575450 10.952057 7.632095 14.306941 15.572028 3.618972 4.732148 11.918202 13.353244 6.006905 6.743513 16.364428 17.864152 16.568398 17.495214 18.379490 17.365324 1.786785 0.000000 10.162650 15.228070 2.143736 8.853334 7.621869 13.923643 2.821302 11.294558 12.872449 13.701657 5.223059 2.872119 4.179187 11.552810 12.467092 4.204855 5.179946 15.610812 16.332425 1.109403 3.281881 10.036178 6.581761 13.168090 14.582639 2.332815 4.673500 10.838673 12.461375 4.690249 6.195936 15.124556 16.692728 15.473260 16.504985 17.268362 16.241996 1.793279 1.787221 0.000000 10.282996 16.183482 2.108606 9.645678 8.267998 14.805431 3.389302 11.970801 13.915666 14.332442 6.190677 4.575501 3.963680 12.517907 12.979880 5.828174 5.362656 16.778025 17.140241 2.574972 1.101395 10.535953 7.636644 14.387390 15.100102 4.736546 3.614347 11.950966 12.745288 6.732881 6.018750 16.487840 17.870192 16.595160 17.103810 18.157924 17.059079 3.349052 2.133114 3.349212 0.000000 8.892261 14.886886 2.143668 8.418710 7.044607 13.503717 2.818783 10.657681 12.650808 12.998368 5.210390 4.175911 2.861332 11.249950 11.639837 5.170425 4.187482 15.520686 15.815671 3.288601 1.108801 9.211012 6.581296 13.159492 13.752391 4.678677 2.313863 10.722262 11.388694 6.183547 4.688768 15.317638 16.610300 15.293951 15.706072 16.841303 15.787064 3.770839 3.354883 4.168088 1.786536 0.000000 8.878593 14.939789 2.144804 8.440468 7.066178 13.551891 2.827190 10.689455 12.765507 12.976615 5.224440 4.180920 2.878527 11.364842 11.603814 5.179070 4.205123 15.633667 15.816207 3.279359 1.109080 9.225094 6.596467 13.328494 13.686830 4.678699 2.334830 10.909151 11.290733 6.190279 4.708535 15.364595 16.710707 15.531385 15.773119 16.856870 15.665316 4.166004 3.343486 3.752346 1.787111 1.792717 0.000000 4.737509 8.438888 6.303793 2.552019 2.129913 7.178676 4.929336 4.814193 6.050293 7.189825 2.194499 4.085392 4.656797 4.778510 6.151564 2.682414 3.495143 8.772302 9.627983 6.961808 7.324472 3.960570 1.112015 6.335241 8.186925 4.745516 5.609853 4.028901 6.511839 2.424084 3.829444 8.327157 9.858152 8.650184 9.873533 10.511970 9.653477 6.838024 8.039839 6.841265 8.305859 7.374193 7.384376 0.000000 3.249310 6.224238 8.253182 1.030782 2.098518 4.924647 6.855508 2.576278 3.890367 4.911988 3.972966 6.239412 6.228328 2.564008 3.939389 4.867887 4.861730 6.700981 7.368356 9.082508 9.075318 2.110573 2.512818 4.370127 5.926522 6.991563 6.978517 2.061461 4.452875 4.709306 4.674403 6.371295 7.786507 6.648933 7.592499 8.281148 7.408395 9.005648 10.131062 9.010099 10.125511 8.989719 9.004769 2.285452 0.000000 1.1614890 0.0592777 0.0566629 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 11667 LenP2D= 36398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.23D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -991.570058076897 -991.518121182265 0.051936894632 -991.815035837521 -0.296914655256 -991.903454773744 -0.088418936224 -991.965926498075 -0.062471724330 -991.971110365032 -0.005183866957 -991.972428718660 -0.001318353628 -991.972590817309 -0.000162098649 -991.972622285114 -0.000031467805 -991.972663839796 -0.000041554682 -991.972667331997 -0.000003492201 -991.972664677344 0.000002654653 -991.972668707598 -0.000004030254 -991.972668847585 -0.000000139987 -991.972668851837 -0.000000004251 -991.972668852217 -0.000000000380 -991.972668852219 -0.000000000002 -991.972668852253 -0.000000000035 -991.972668852 18 9.877346044908e+02 -5.658313992059e+03 2.004048863824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. -4.42343568e-01 1.35586611e+00 -9.85741597e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022528761 -0.048858101 0.051582502 -0.015735591 -0.014489053 0.002215818 0.006610224 0.011706447 0.018588227 -0.004718729 -0.007951816 0.004930390 -0.001752559 -0.003412937 0.001936825 -0.009631757 0.011644816 -0.005417388 0.017938543 -0.006432357 -0.008747025 0.008840038 -0.001738709 0.004199157 -0.007225308 -0.000642989 -0.004057608 -0.006123946 0.001120922 0.003223179 -0.019152440 0.005969649 -0.003605443 0.004806383 0.004002196 -0.002173904 -0.000678332 -0.004383661 0.003995101 0.007261542 -0.000279650 -0.006022797 0.003051025 -0.001837540 0.008309396 -0.000258942 0.004114035 -0.002574405 -0.003659388 -0.009076081 0.008163413 0.005520015 0.012284651 -0.002504991 0.005640732 0.012097587 -0.002804588 -0.001610598 -0.008293250 -0.013144871 -0.002318905 -0.009231687 -0.012220709 -0.013287333 0.051683467 -0.052780767 0.017587734 -0.003627307 0.001795614 -0.000176740 -0.001380504 -0.002804683 -0.000706180 0.000650293 0.002682713 0.000815213 0.002606814 -0.001692662 -0.000042703 -0.002054282 0.001985982 0.001659634 -0.001337503 -0.002270582 0.000921178 -0.000325196 0.001406699 -0.002399244 0.003925193 -0.002669881 -0.001510618 0.001440511 -0.000823011 -0.002743653 -0.000231550 0.000646153 -0.000166699 0.000623172 0.001655145 0.000013524 -0.006190124 0.001452546 -0.000032439 -0.006012622 0.001920572 0.000233505 -0.000304424 -0.001829018 -0.002508617 -0.000773055 -0.000971393 0.002662613 -0.000170168 0.001555450 0.000215141 -0.001509839 0.000726061 -0.001887330 0.003910149 0.005503864 0.000773783 0.001205337 -0.001215777 0.002632903 0.000931949 0.000848234 -0.001681067 0.004302441 0.005160239 -0.006482492 0.004044340 -0.002648595 -0.003220884 0.002280437 -0.001503182 0.052780767 0.010765363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.994637785318 -991.994668903901 -0.000031118584 -991.994830636739 -0.000161732838 -991.994830385844 0.000000250895 -991.994830037214 0.000000348630 -991.994836033919 -0.000005996705 -991.994836198155 -0.000000164236 -991.994836200454 -0.000000002299 -991.994836200841 -0.000000000387 -991.994836200888 -0.000000000046 -991.994836200880 0.000000000008 -991.994836201 11 9.870333128804e+02 -5.629633779726e+03 1.990211901943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.711575 -14.042773 -14.029269 -14.024268 -14.019236 -9.982887 -9.948625 -9.942001 -9.936084 -9.934866 -9.931920 -9.930763 -9.925022 -9.908629 -9.900832 -9.900382 -9.898653 -9.897711 -9.897044 -9.896707 -9.893284 -9.891969 -9.890292 -0.940109 -0.894515 -0.873044 -0.867729 -0.775855 -0.765452 -0.746867 -0.689086 -0.681580 -0.676913 -0.674220 -0.659798 -0.654344 -0.621557 -0.604861 -0.562987 -0.546298 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2.371624 2.412968 2.784304 3.077888 2.907770 2.754843 2.790319 2.753079 2.905484 2.856130 2.840977 2.784537 2.928519 2.862925 2.904288 2.880107 2.810301 2.653712 2.625906 2.702720 2.771484 2.764388 2.514476 3.076523 2.956940 2.754887 2.745140 2.599011 2.610324 2.866859 2.763500 2.756103 2.726270 2.752944 2.784982 2.632883 2.641543 2.708918 2.844216 2.683099 2.681044 2.817040 2.794635 3.275162 2.800917 3.118810 3.084398 3.119633 3.914090 3.983613 3.996039 5.144873 57.412728 57.412946 57.393954 57.391538 57.406681 57.413145 57.394495 57.394353 57.406744 57.406707 57.402090 57.400567 57.389964 57.390631 57.399886 57.400670 57.382069 57.381121 80.094116 80.068878 80.068490 80.048194 105.844719 9.870333128804D+02 PT5628.200S 2018-02-12T13:10:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85918 0.97537 0.85496 1.30940 1.03169 1.03240 0.44140 0.34223 0.26811 1.15907 0.83123 0.80749 0.70097 0.94433 1.20902 0.94325 0.08095 0.41746 0.05796 1.15907 0.83123 0.80738 0.70131 0.94273 1.12529 1.02820 0.08074 0.30362 0.17145 1.15922 0.83104 0.83274 0.73688 0.91040 1.11657 1.05668 0.12631 0.37094 0.27970 1.15988 0.83012 0.89898 0.78134 0.83077 0.97430 1.06081 -0.04991 0.24679 0.21576 1.17443 0.81411 0.76838 0.31386 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51.7005893,-28.4556443,-23.244945,-6.1467469,3.4057049,-3.1962113 C01 [X(C18H22N4O1)] -0.2429218 1.1055897 -1.8303871 @ 0.000028466 -0.000010068 -0.000002450 -0.000038745 0.000035839 -0.000007141 0.000078245 -0.000025474 -0.000006714 -0.000034124 0.000043866 -0.000057650 0.000052268 -0.000014906 -0.000015600 0.000010137 0.000038652 0.000032387 -0.000029700 -0.000017573 -0.000027614 0.000017693 0.000001634 0.000014175 0.000051314 0.000001515 -0.000022930 -0.000005817 0.000005448 0.000012377 0.000066706 -0.000011118 -0.000008722 0.000015580 0.000004067 -0.000008303 -0.000000804 -0.000016095 0.000017273 -0.000029233 0.000008571 -0.000042712 -0.000014920 -0.000015398 0.000007085 -0.000024272 -0.000010713 0.000010843 -0.000022343 -0.000007041 -0.000002066 -0.000003046 0.000000169 -0.000027364 -0.000001919 -0.000023523 -0.000006332 -0.000002917 0.000024827 -0.000011116 -0.000004873 -0.000001783 0.000020827 -0.000082140 -0.000027085 0.000036732 -0.000042939 0.000057026 0.000040438 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AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,9,10,23,11,8,7,6,22,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:45O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s6;s6;;s7;s7;s8s9;s8s10;s11s12;s11s13;s2;s2;s3;s3;s1s4s8;s5s11;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000253570 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H22N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,9,10,23,11,8,7,6,22,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:45O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s6;s6;;s7;s7;s8s9;s8s10;s11s12;s11s13;s2;s2;s3;s3;s1s4s8;s5s11;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19951.inp" -scrdir="/scratch/" chk=000253570-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 000253570 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000111 0.000042 0.092583 0.025762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.369148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.3936901450 274 640 274 83 83 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 45 45 45 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 0 288.2187999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,9,10,23,11,8,7,6,22,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:45O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s6;s6;;s7;s7;s8s9;s8s10;s11s12;s11s13;s2;s2;s3;s3;s1s4s8;s5s11;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500544 0.000000 8.851983 14.413389 0.000000 2.348618 6.544815 7.885581 0.000000 2.811472 7.918002 6.542055 1.383705 0.000000 5.134920 1.396041 13.057073 5.176456 6.542186 0.000000 7.571877 13.021418 1.397690 6.500882 5.169889 11.668640 0.000000 2.427626 4.280465 10.287122 2.447595 3.745672 2.884441 8.914439 0.000000 4.880372 2.465376 12.089439 4.329162 5.699881 1.432870 10.695315 2.467012 0.000000 4.260447 2.467150 12.700411 4.893391 6.172110 1.434270 11.336634 2.464961 2.450284 0.000000 5.122952 10.154331 4.280233 3.673566 2.428807 8.812720 2.882549 6.116243 7.823356 8.555606 0.000000 7.566768 12.459640 2.466965 6.093022 4.895505 11.152714 1.432250 8.539745 10.076698 10.979182 2.468609 0.000000 6.418426 12.223826 2.468332 5.690824 4.309478 10.843605 1.436467 8.008529 9.981653 10.381795 2.462958 2.453232 0.000000 3.716202 3.747451 10.709560 2.934727 4.298888 2.468750 9.317205 1.421487 1.405350 2.815657 6.451703 8.748057 8.579728 0.000000 2.865520 3.744987 11.393283 3.714921 4.906977 2.466293 10.045076 1.420365 2.813988 1.401377 7.319600 9.769921 9.042377 2.429846 0.000000 6.481797 11.082183 3.746838 4.802451 3.710774 9.789117 2.465288 7.236771 8.694358 9.669846 1.421983 1.404753 2.814245 7.380654 8.503309 0.000000 5.112330 10.824396 3.747506 4.292814 2.910448 9.444271 2.470093 6.613071 8.591323 8.997005 1.426063 2.823341 1.399887 7.188609 7.668980 2.437241 0.000000 7.533962 1.468329 14.923872 7.195784 8.571089 2.482402 13.528720 5.175790 2.876820 3.809366 10.653334 12.839173 12.851836 4.282097 4.948390 11.442889 11.463111 0.000000 7.132768 1.469066 15.444272 7.564137 8.906200 2.482706 14.063087 5.175476 3.807995 2.878375 11.225462 13.589329 13.178672 4.951065 4.279706 12.232355 11.783658 2.540922 0.000000 10.046363 15.298910 1.467687 8.849432 7.565736 13.973998 2.482364 11.289049 12.925134 13.724194 5.176148 2.877490 3.810127 11.579231 12.461828 4.282230 4.952292 15.705029 16.397031 0.000000 9.182178 15.101445 1.468736 8.568341 7.187729 13.720557 2.484660 10.879158 12.849286 13.234845 5.173805 3.809494 2.878453 11.448790 11.880371 4.949579 4.278251 15.716533 16.047018 2.540296 0.000000 1.264437 5.776713 8.916631 1.410249 2.431963 4.380957 7.565693 1.498745 3.870453 3.804535 4.859266 7.322932 6.582721 2.590398 2.495413 6.096811 5.198698 6.655450 6.616788 9.987347 9.439390 0.000000 4.123273 8.708997 5.740708 2.304759 1.320751 7.378362 4.343022 4.746785 6.373337 7.186381 1.460617 3.797834 3.807746 5.010221 6.006833 2.499840 2.525350 9.197938 9.803547 6.597277 6.603761 3.608818 0.000000 5.829910 2.721099 12.497211 4.974477 6.306106 2.197977 11.107564 3.444733 1.093417 3.451516 8.250458 10.377793 10.505170 2.156498 3.906894 8.985325 9.137544 2.528646 4.183641 13.238948 13.343291 4.744227 6.808903 0.000000 4.887924 2.723229 13.535058 5.832980 7.054596 2.199216 12.189329 3.442456 3.451443 1.093396 9.458124 11.898688 11.175969 3.908757 2.153230 10.614706 9.809623 4.185542 2.530485 14.602846 13.999923 4.648619 8.125023 4.373891 0.000000 8.568754 13.181829 2.723921 6.959828 5.840261 11.910217 2.198385 9.392585 10.776746 11.822746 3.446931 1.093526 3.455087 9.491231 10.658832 2.157392 3.916628 13.472560 14.358613 2.530894 4.186621 8.245621 4.656744 10.995005 12.768393 0.000000 6.696419 12.787274 2.720319 6.328114 4.952805 11.394975 2.199786 8.522166 10.622986 10.822600 3.442340 3.453064 1.093719 9.218172 9.449556 3.907764 2.151029 13.499387 13.664135 4.182112 2.526112 7.049817 4.674909 11.213827 11.550142 4.375712 0.000000 4.079077 4.610004 10.076897 2.677964 3.931070 3.444669 8.688153 2.196502 2.146672 3.911973 5.837343 8.016587 8.072947 1.097745 3.437389 6.638396 6.712839 4.883153 5.910800 10.862331 10.906137 2.857872 4.407458 2.440206 5.005072 8.697317 8.794760 0.000000 2.509719 4.637293 11.281782 4.002304 4.989161 3.462022 9.977179 2.159170 3.909000 2.173764 7.389904 9.848960 8.872837 3.414892 1.095290 8.660439 7.546430 5.931428 4.923573 12.430861 11.645654 2.644767 6.194899 5.001609 2.485655 10.794815 9.166372 4.336634 0.000000 6.835914 10.811969 4.625611 4.878458 4.031303 9.580481 3.452574 7.224387 8.404704 9.611728 2.181819 2.161415 3.912392 7.170568 8.546791 1.098168 3.436450 11.047500 12.030546 4.905579 5.922962 6.257872 2.714140 8.579264 10.600217 2.464594 5.005931 6.342647 8.830816 0.000000 4.273394 10.314996 4.636580 3.917671 2.582919 8.921070 3.464395 6.044145 8.191805 8.346282 2.170496 3.918396 2.171244 6.791694 6.979623 3.425189 1.095135 11.063405 11.183680 5.932436 4.917411 4.569045 2.732979 8.839306 9.094245 5.011573 2.480850 6.458377 6.749131 4.336053 0.000000 7.613136 2.141621 14.576586 6.988964 8.353236 2.808142 13.182369 5.198228 2.849181 4.169259 10.310835 12.408282 12.594195 4.178900 5.160221 11.004026 11.218015 1.108781 3.299213 15.285176 15.442621 6.625979 8.855961 2.315251 4.675428 12.983219 13.303863 4.648202 6.183010 10.530793 10.904036 0.000000 8.510204 2.108517 16.018704 8.271379 9.650043 3.387143 14.622910 6.191824 3.961633 4.575512 11.745541 13.930353 13.938991 5.365729 5.826395 12.532385 12.547925 1.101237 2.576143 16.798412 16.806629 7.683745 10.288612 3.616748 4.735779 14.556577 14.576668 5.984265 6.744088 12.124811 12.132196 1.785902 0.000000 7.572163 2.145829 14.743004 7.145823 8.486479 2.833423 13.358559 5.242457 2.889141 4.187012 10.514057 12.662348 12.703208 4.224608 5.187975 11.279492 11.331043 1.109530 3.269132 15.508247 15.543535 6.669053 9.081234 2.339449 4.679388 13.282700 13.357435 4.677767 6.202535 10.879525 10.953425 1.793841 1.787301 0.000000 6.952244 2.144462 15.484296 7.659783 8.953832 2.818451 14.120153 5.218280 4.167640 2.872372 11.329616 13.739247 13.159771 5.169158 4.199759 12.412452 11.778207 3.279260 1.108903 16.501192 16.005452 6.587162 9.943846 4.658802 2.336326 14.557966 13.574878 6.160625 4.706624 12.292480 11.105250 4.171319 3.355371 3.735014 0.000000 8.213624 2.108805 16.430075 8.544968 9.903315 3.387388 15.042808 6.191902 4.573950 3.963406 12.187671 14.519370 14.194320 5.829133 5.363586 13.147713 12.796269 2.575289 1.101284 17.348100 17.068115 7.655946 10.751140 4.733425 3.618721 15.255797 14.705433 6.717345 6.024840 12.891654 12.224806 3.370356 2.134001 3.326613 1.787037 0.000000 7.039351 2.143774 15.387137 7.568926 8.883756 2.823019 14.014597 5.220512 4.185356 2.867945 11.201617 13.568622 13.112574 5.183312 4.198660 12.225601 11.726962 3.289071 1.108791 16.355150 15.966188 6.592186 9.798360 4.691677 2.321060 14.349853 13.577796 6.193972 4.706694 12.049111 11.110724 3.786943 3.343603 4.161607 1.793168 1.786327 0.000000 10.189825 15.188401 2.143237 8.844790 7.614323 13.889277 2.818972 11.277721 12.770043 13.736125 5.218583 2.865846 4.178940 11.451409 12.514872 4.198755 5.178036 15.508517 16.345119 1.109311 3.286819 10.037023 6.576610 13.007104 14.658713 2.323862 4.675937 10.660938 12.565412 4.682974 6.195128 15.086684 16.603120 15.245528 16.454986 17.265987 16.372857 0.000000 10.940463 16.338734 2.108310 9.856641 8.546666 15.003393 3.388121 12.285540 13.975026 14.713797 6.192492 3.962780 4.576586 12.618752 13.429833 5.366217 5.829623 16.769475 17.416235 1.101335 2.575450 10.952056 7.632095 14.306941 15.572027 3.618972 4.732147 11.918201 13.353244 6.006905 6.743513 16.364427 17.864152 16.568398 17.495213 18.379489 17.365324 1.786785 0.000000 10.162649 15.228069 2.143736 8.853333 7.621868 13.923643 2.821301 11.294557 12.872449 13.701657 5.223059 2.872118 4.179187 11.552810 12.467092 4.204855 5.179946 15.610812 16.332425 1.109402 3.281881 10.036177 6.581760 13.168090 14.582639 2.332814 4.673499 10.838672 12.461375 4.690249 6.195935 15.124556 16.692727 15.473259 16.504984 17.268361 16.241996 1.793279 1.787222 0.000000 10.282995 16.183482 2.108605 9.645678 8.267998 14.805431 3.389301 11.970801 13.915666 14.332442 6.190677 4.575501 3.963679 12.517907 12.979879 5.828174 5.362656 16.778025 17.140241 2.574972 1.101395 10.535952 7.636644 14.387390 15.100102 4.736545 3.614347 11.950965 12.745288 6.732881 6.018750 16.487839 17.870193 16.595159 17.103809 18.157924 17.059079 3.349052 2.133114 3.349212 0.000000 8.892261 14.886887 2.143668 8.418710 7.044608 13.503717 2.818783 10.657681 12.650808 12.998369 5.210390 4.175911 2.861332 11.249950 11.639837 5.170425 4.187484 15.520687 15.815672 3.288602 1.108801 9.211012 6.581296 13.159492 13.752392 4.678677 2.313863 10.722262 11.388695 6.183547 4.688769 15.317638 16.610301 15.293951 15.706072 16.841304 15.787064 3.770839 3.354883 4.168088 1.786536 0.000000 8.878593 14.939790 2.144804 8.440468 7.066178 13.551892 2.827190 10.689455 12.765508 12.976616 5.224441 4.180920 2.878527 11.364842 11.603815 5.179070 4.205123 15.633667 15.816208 3.279359 1.109080 9.225094 6.596467 13.328494 13.686831 4.678699 2.334830 10.909151 11.290734 6.190279 4.708536 15.364595 16.710707 15.531386 15.773119 16.856870 15.665317 4.166004 3.343485 3.752346 1.787111 1.792718 0.000000 4.737509 8.438888 6.303793 2.552019 2.129913 7.178676 4.929337 4.814193 6.050293 7.189826 2.194499 4.085392 4.656797 4.778511 6.151563 2.682414 3.495143 8.772302 9.627983 6.961808 7.324471 3.960571 1.112015 6.335241 8.186925 4.745517 5.609853 4.028901 6.511840 2.424083 3.829444 8.327156 9.858153 8.650184 9.873533 10.511970 9.653478 6.838024 8.039838 6.841265 8.305859 7.374193 7.384376 0.000000 3.249310 6.224237 8.253183 1.030782 2.098519 4.924647 6.855509 2.576278 3.890367 4.911988 3.972967 6.239413 6.228329 2.564008 3.939389 4.867888 4.861730 6.700981 7.368356 9.082509 9.075319 2.110574 2.512818 4.370127 5.926522 6.991563 6.978518 2.061460 4.452875 4.709305 4.674403 6.371294 7.786507 6.648932 7.592499 8.281147 7.408395 9.005649 10.131062 9.010099 10.125511 8.989720 9.004770 2.285453 0.000000 C18H22N4O 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 0 288.2187999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,9,10,23,11,8,7,6,22,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1/rA:45O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s6;s6;;s7;s7;s8s9;s8s10;s11s12;s11s13;s2;s2;s3;s3;s1s4s8;s5s11;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1614889 0.0592777 0.0566629 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= 16653 NPrTT= 84804 LenC2= 11667 LenP2D= 36398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.23D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -991.592146997161 -991.404145639634 0.188001357527 -991.803973213910 -0.399827574275 -991.930762935981 -0.126789722071 -991.985974850083 -0.055211914102 -991.992944551559 -0.006969701476 -991.994569775010 -0.001625223450 -991.994719371658 -0.000149596649 -991.994736405145 -0.000017033487 -991.994819134813 -0.000082729668 -991.994817923657 0.000001211155 -991.994818683550 -0.000000759893 -991.994825657976 -0.000006974426 -991.994825791778 -0.000000133801 -991.994825798862 -0.000000007084 -991.994825799359 -0.000000000497 -991.994825799387 -0.000000000027 -991.994825799407 -0.000000000020 -991.994825799 18 9.870334545597e+02 -5.629634035915e+03 1.990212065411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 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= 580000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 2.02D+03 3.78D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 6.32D+02 5.85D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.03D+00 1.34D-01. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 9.51D-04 2.76D-03. 91 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 7.42D-08 3.00D-05. 15 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 5.30D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.88D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 608.999 -2.023 220.964 3.447 0.446 113.760 998.281 -20.004 485.275 6.469 3.572 180.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4477.800S 2018-02-12T13:29:13.000+01:00 -18.71157 -14.04277 -14.02926 -14.02428 -14.01923 -9.98288 -9.94862 -9.94200 -9.93609 -9.93486 -9.93192 -9.93075 -9.92502 -9.90863 -9.90083 -9.90038 -9.89865 -9.89771 -9.89704 -9.89671 -9.89328 -9.89197 -9.89029 -0.94011 -0.89451 -0.87304 -0.86773 -0.77585 -0.76545 -0.74687 -0.68908 -0.68158 -0.67691 -0.67422 -0.65980 -0.65434 -0.62156 -0.60486 -0.56298 -0.54630 -0.54343 -0.53245 -0.51950 -0.50623 -0.48389 -0.47419 -0.46401 -0.44833 -0.43771 -0.42511 -0.42006 -0.41546 -0.40991 -0.40069 -0.39336 -0.38344 -0.37524 -0.37080 -0.37033 -0.36877 -0.36633 -0.36607 -0.36133 -0.35450 -0.34546 -0.34327 -0.34049 -0.33169 -0.32186 -0.31934 -0.31715 -0.29735 -0.29129 -0.28682 -0.25686 -0.24519 -0.22299 -0.21625 -0.21509 -0.19859 -0.18235 -0.16812 -0.15212 -0.06450 -0.03766 -0.03150 -0.02498 0.02417 0.03860 0.05777 0.06610 0.06930 0.07777 0.08196 0.09031 0.09411 0.09809 0.10188 0.11118 0.12057 0.12310 0.12859 0.13375 0.13616 0.13657 0.13987 0.14037 0.14200 0.15481 0.16248 0.16411 0.16930 0.17491 0.17906 0.18314 0.19024 0.19500 0.20303 0.21060 0.21115 0.21507 0.22005 0.22207 0.22488 0.23329 0.23927 0.24437 0.25763 0.26997 0.27554 0.28346 0.28931 0.29406 0.30516 0.31038 0.31308 0.31671 0.31968 0.32281 0.32446 0.32523 0.32968 0.33119 0.34533 0.34785 0.35137 0.35169 0.35237 0.35687 0.35903 0.37303 0.37641 0.37722 0.39206 0.39664 0.39895 0.40337 0.40613 0.40929 0.41107 0.41550 0.42050 0.42688 0.43382 0.43624 0.44009 0.44156 0.44544 0.44841 0.45565 0.46355 0.47576 0.48035 0.50566 0.50670 0.50993 0.51664 0.52391 0.55129 0.56282 0.57531 0.58128 0.58618 0.60619 0.62511 0.63417 0.63845 0.64223 0.65235 0.66588 0.66871 0.67499 0.67984 0.68353 0.70267 0.74184 0.75546 0.75790 0.76531 0.77553 0.80828 0.83017 0.83655 0.84259 0.84397 0.88590 0.89168 0.90805 0.91215 0.93586 0.94921 0.96867 0.97704 0.98040 0.98560 0.99805 1.01460 1.02257 1.04484 1.04831 1.05121 1.05299 1.05745 1.06392 1.09032 1.09396 1.09721 1.09807 1.10614 1.11628 1.12627 1.13047 1.13776 1.15682 1.16611 1.17980 1.19160 1.22642 1.29855 1.30590 1.31353 1.31992 1.35523 1.37894 1.41184 1.47622 1.47875 1.54667 1.55061 1.57322 1.71588 22.28772 22.30129 22.51982 22.52452 22.52743 22.54928 22.56414 22.56835 22.58093 22.58732 22.60240 22.61313 22.67163 22.68279 22.74612 22.75909 22.79326 22.79823 31.45505 31.54583 31.55050 31.56476 41.58255 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 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.247256 -0.151781 -0.151149 -0.420447 0.051092 0.418995 0.412175 0.281404 -0.371009 -0.347698 0.475579 -0.358343 -0.340105 -0.365808 -0.388647 -0.413358 -0.398867 -0.646396 -0.645633 -0.646663 -0.646335 0.162110 -0.403462 0.235919 0.238937 0.234370 0.237398 0.206096 0.268404 0.214603 0.277607 0.235514 0.218478 0.234684 0.238093 0.216625 0.237047 0.234362 0.216790 0.234441 0.215410 0.237100 0.236984 0.195465 0.277276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N N C C C C C C C C C C C C C C C C C C -0.247256 -0.151781 -0.151149 -0.143171 0.051092 0.418995 0.412175 0.281404 -0.135089 -0.108761 0.475579 -0.123973 -0.102707 -0.159713 -0.120244 -0.198755 -0.121261 0.042281 0.046133 0.038931 0.043158 0.162110 -0.207997 0.00000 -2.22853633e-01 -2.13127912e+00 -2.01823503e-01 6.08998558e+02 -2.02347572e+00 2.20963902e+02 3.44688733e+00 4.46360937e-01 1.13760312e+02 -9.7812 -2.2125 -0.0017 0.0007 0.0016 3.7850 17.3278 21.2861 28.8574 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3189 20.3251 28.8471 44.9992 66.9548 75.0973 78.1577 80.6968 99.5466 111.3891 119.5145 162.8382 172.2154 182.1868 196.5540 199.7635 203.2540 231.2175 256.9813 268.1365 282.8848 301.3078 326.4798 391.8736 398.5634 412.6430 421.0300 427.1649 452.8965 464.6870 488.0912 496.5288 518.8187 529.7819 580.9877 597.7457 608.3644 632.9048 634.3639 677.6217 723.1427 739.3509 743.0641 755.1433 802.1001 803.5681 826.2005 830.5914 833.8041 896.0639 918.1968 934.1120 942.1342 944.2093 949.8500 982.0359 986.0689 994.5593 996.5069 1025.9841 1056.7088 1056.9489 1107.3621 1108.7595 1110.4140 1110.7161 1121.3752 1133.6373 1137.4334 1165.9432 1166.7992 1195.6780 1201.8062 1249.4833 1254.7278 1260.7455 1261.1080 1315.7653 1321.0259 1339.4355 1362.9791 1365.7362 1377.1841 1381.8010 1427.8016 1429.5196 1442.8970 1446.7872 1457.7188 1460.2072 1464.1001 1464.3755 1475.4561 1475.6719 1492.1574 1494.0671 1497.1351 1505.5896 1507.4710 1530.2357 1531.9066 1547.5616 1551.7388 1583.1571 1609.4879 1629.9779 1634.0598 2938.6931 2939.8560 2940.8119 2948.2769 2949.2301 3004.2317 3007.0478 3010.1763 3011.9165 3096.2352 3097.4242 3105.7808 3106.8512 3107.9218 3110.7931 3146.0252 3147.1179 3161.5753 3163.9883 3168.5066 3170.6781 3384.8981 4.7467 3.2716 4.5887 4.4871 3.7308 2.3759 3.4544 3.7721 3.4822 1.7066 1.7211 2.9668 3.1830 3.6121 2.2251 1.1933 1.2346 2.4189 3.5792 3.0980 4.7352 5.0683 4.1198 3.8619 4.1707 4.5401 3.0404 3.2298 3.6718 3.7593 3.6459 3.5521 2.8179 2.2309 4.4207 2.6982 1.6612 5.4793 7.0224 4.0968 4.9735 3.4355 5.5140 4.3472 1.3720 1.3551 4.6966 1.5887 1.8865 5.7547 1.4241 1.4287 3.0812 2.9699 1.4626 1.3679 1.3471 3.2676 2.8705 5.1286 1.5030 1.4970 1.2382 1.2439 1.3244 1.3141 2.6985 1.4557 1.7010 1.6890 1.6888 1.1392 1.2057 1.6727 2.4020 2.8995 2.9365 1.5044 1.5231 1.6168 3.2137 3.3648 4.9743 4.1481 1.4238 1.3161 2.2877 2.5175 1.2145 1.2364 1.0469 1.0409 1.0460 1.0463 1.1186 1.0997 1.6655 1.1457 1.1274 2.5537 2.8361 6.6923 6.7225 5.6859 7.1731 6.1206 6.2601 1.0807 1.0413 1.0372 1.0395 1.0393 1.1001 1.0998 1.1019 1.1021 1.0960 1.0961 1.0941 1.0934 1.0898 1.0891 1.0877 1.0877 1.0930 1.0926 1.0958 1.0950 1.0746 0.0008 0.0008 0.0022 0.0054 0.0099 0.0079 0.0124 0.0145 0.0203 0.0125 0.0145 0.0463 0.0556 0.0706 0.0506 0.0281 0.0301 0.0762 0.1393 0.1312 0.2233 0.2711 0.2587 0.3494 0.3904 0.4555 0.3175 0.3472 0.4437 0.4783 0.5117 0.5160 0.4469 0.3689 0.8792 0.5680 0.3622 1.2932 1.6650 1.1083 1.5324 1.1065 1.7938 1.4605 0.5201 0.5155 1.8889 0.6458 0.7727 2.7224 0.7074 0.7345 1.6114 1.5600 0.7775 0.7772 0.7717 1.9043 1.6795 3.1808 0.9888 0.9853 0.8946 0.9010 0.9622 0.9552 1.9993 1.1022 1.2966 1.3528 1.3546 0.9596 1.0260 1.5387 2.2281 2.7154 2.7516 1.5345 1.5660 1.7091 3.5175 3.6978 5.5586 4.6665 1.7101 1.5846 2.8062 3.1047 1.5205 1.5533 1.3222 1.3151 1.3416 1.3424 1.4675 1.4463 2.1995 1.5301 1.5095 3.5231 3.9214 9.4433 9.5371 8.3964 10.9480 9.5809 9.8484 5.4989 5.3026 5.2850 5.3236 5.3262 5.8501 5.8593 5.8825 5.8908 6.1906 6.1958 6.2177 6.2184 6.2023 6.2095 6.3426 6.3473 6.4368 6.4446 6.4815 6.4861 7.2544 2.1815 0.3429 2.0765 0.5595 1.3880 0.4360 3.0939 2.3952 11.3239 1.5354 1.4661 0.5633 0.3547 5.9680 10.5227 1.1322 1.1358 5.8359 5.1094 5.2939 5.4746 7.1862 8.5525 0.1426 0.2147 3.2587 1.8624 0.1781 3.6438 11.9260 0.0968 9.1372 13.6135 10.9914 2.8602 31.4362 60.4004 3.0009 0.8448 30.4492 7.7609 0.7898 17.3595 9.9604 13.3869 18.7528 7.4148 56.4665 45.7099 37.0694 22.7080 1.5564 70.7948 6.0007 14.2258 4.0181 2.3558 0.1059 0.5933 14.2730 36.9393 17.3052 0.1563 0.1048 2.4088 1.1748 258.4827 50.8515 14.6216 15.7723 34.1248 265.5729 304.1921 16.3644 468.6571 28.3054 52.3633 8.2632 19.2159 15.5539 422.3406 3.6999 3.1170 9.4716 10.7852 10.8829 2.2202 19.5911 54.7565 26.0520 2.5311 0.1337 21.5409 22.0666 39.0444 2.9018 453.7266 142.5168 186.8847 54.5337 190.3747 1.6136 7.5974 56.5515 170.5652 876.2365 51.6255 70.7517 125.2510 111.7945 238.8144 66.6756 26.9537 21.2454 62.6733 66.3918 4.4291 4.5288 59.5983 66.8853 8.8021 14.2715 4.6639 2.4290 27.4003 19.8961 18.0940 19.7945 21.4531 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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