Gaussian 09 GINC-KIMIK2070 CBGUSER 000288794 EM64L-G09RevD.01 14-Apr-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 290.2081999999998 0 1 AuxInfo=1/0/N:8,9,17,16,22,20,23,14,13,15,19,6,18,10,21,11,7,12,5,4,1,2,3/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40O1O1O1NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s7;s1s10s11;s7;s11;s10;s13;s14s16;s15;s18;s18;s4s19;s20;s21s22;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9925.inp" -scrdir="/scratch/" chk=000288794.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 000288794 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 12 4 4 21 6 7 8 9 10 24 25 11 13 26 27 28 29 30 31 12 15 12 14 16 32 17 33 18 34 17 35 36 19 20 21 37 22 38 23 23 39 40 1.2162 1.2198 1.2213 1.4814 1.553 1.5287 1.5379 1.5387 1.4937 1.1127 1.1081 1.4078 1.4036 1.0964 1.0964 1.0962 1.0965 1.0957 1.0962 1.5054 1.341 1.4867 1.4063 1.3963 1.0899 1.3936 1.095 1.4706 1.1013 1.3994 1.0904 1.0883 1.4014 1.4072 1.4013 1.0964 1.3975 1.0924 1.402 1.3969 1.0912 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 7 7 8 5 5 5 10 10 24 5 5 11 5 5 5 26 26 27 5 5 5 29 29 30 6 6 12 7 7 12 1 1 10 7 7 16 11 11 17 10 10 18 13 13 17 14 14 16 15 15 19 18 18 21 18 18 22 4 4 19 20 20 23 21 21 22 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 21 21 7 8 9 8 9 9 10 24 25 24 25 25 11 13 13 26 27 28 27 28 28 29 30 31 30 31 31 12 15 15 12 14 14 10 11 11 16 32 32 17 33 33 18 34 34 17 35 35 16 36 36 19 20 20 21 37 37 22 38 38 19 23 23 23 39 39 22 40 40 124.7292 117.7308 117.5391 109.9673 110.3865 107.6093 107.8001 111.1736 109.9184 112.3237 109.4401 109.4899 108.6568 111.6234 105.0306 120.8375 120.4285 118.7058 111.5123 111.6392 111.6157 106.9882 107.0867 107.7417 111.7956 111.7624 111.3881 107.4133 106.5721 107.6372 114.7618 126.2982 118.9254 122.2564 120.2219 117.5167 120.9547 122.3472 116.6961 120.7835 119.9322 119.2841 120.4886 118.8466 120.6645 125.7832 119.8192 114.3951 120.3639 119.7873 119.8487 119.4255 120.2826 120.2914 120.6225 119.7126 119.6503 119.1119 120.7726 120.1152 120.4545 119.6067 119.9385 119.0072 119.4019 121.5905 120.4034 119.8994 119.6971 118.7875 120.0433 121.1691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 24 24 25 25 5 5 13 13 5 5 11 11 6 6 15 15 6 6 12 12 7 7 14 14 7 7 12 12 7 7 32 32 11 11 33 33 10 10 34 34 13 13 35 35 15 15 20 20 15 15 19 19 18 18 37 37 18 18 38 38 4 4 19 19 20 20 39 39 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 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 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 19 23 19 23 10 24 25 10 24 25 10 24 25 11 13 11 13 11 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 15 12 15 12 15 12 14 12 14 16 32 16 32 1 11 1 11 18 34 18 34 1 10 1 10 17 33 17 33 17 35 17 35 16 36 16 36 19 20 19 20 14 36 14 36 21 37 21 37 22 38 22 38 4 23 4 23 23 39 23 39 22 40 22 40 21 40 21 40 -175.9178 4.2914 4.4062 -175.3846 52.1464 -68.6271 176.7501 -66.6699 172.5565 57.9338 173.3785 52.605 -62.0178 -26.5575 155.4021 93.8347 -84.2057 -145.6294 36.3302 178.3232 -62.0577 58.5946 58.195 177.8142 -61.5335 -63.1261 56.4931 177.1453 173.3234 -66.2342 54.2115 -66.2024 54.24 174.6857 53.0755 173.5179 -66.0364 -52.5829 128.8278 68.6408 -109.9484 -176.0008 5.4099 -0.0635 -179.2254 178.0101 -1.1518 179.1731 -0.6908 1.0914 -178.7725 -155.7027 24.8056 22.9983 -156.4935 -2.46 176.9353 179.0036 -1.601 -177.4641 2.02 1.7194 -178.7966 0.436 -179.7695 -178.7648 1.0297 -0.3073 179.7745 179.5576 -0.3607 0.3633 -179.8902 -179.4275 0.3191 -60.426 120.9652 120.15 -58.4588 -0.4298 179.8237 179.4884 -0.2581 -179.1019 0.722 -0.4923 179.3317 179.0454 -1.1786 0.423 -179.801 -179.4002 0.3859 0.7747 -179.4393 -0.2339 179.88 179.9908 0.1047 179.5888 -0.4903 -0.1964 179.7245 0.1174 -179.8026 -179.9963 0.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 12863 LenP2D= 41163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.79D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00275 0.00360 0.00590 0.00619 0.00845 0.01251 0.01323 0.01536 0.01645 0.01744 0.01781 0.02026 0.02037 0.02063 0.02068 0.02071 0.02089 0.02092 0.02098 0.02113 0.02118 0.02123 0.02125 0.02144 0.02199 0.02852 0.03669 0.04078 0.04994 0.05291 0.05411 0.05504 0.05570 0.05584 0.05830 0.07457 0.09299 0.09634 0.09966 0.13111 0.15393 0.15863 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16009 0.16032 0.16047 0.16123 0.16402 0.20542 0.21452 0.22003 0.22064 0.22620 0.23144 0.23277 0.23675 0.24817 0.24958 0.25002 0.25097 0.25225 0.26038 0.27294 0.28560 0.28854 0.29599 0.30849 0.31633 0.32054 0.32326 0.32631 0.33312 0.33610 0.33877 0.34082 0.34092 0.34108 0.34155 0.34177 0.34241 0.34258 0.34345 0.34467 0.34556 0.34678 0.34794 0.35037 0.35194 0.40135 0.40880 0.41679 0.41754 0.42922 0.44479 0.44951 0.45444 0.45757 0.45826 0.45908 0.46343 0.47023 0.57841 0.66847 0.95109 0.96724 RFO step: Lambda=-1.28661626D-07. 1 2 3 0.00148653 0.00000123 0.00000000 0.00000059 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.40692 2.43802 2.44198 2.81051 2.95138 2.91237 2.94603 2.93077 2.86135 2.09985 2.08128 2.70532 2.67802 2.08763 2.09181 2.08761 2.08697 2.08900 2.08933 2.84819 2.59194 2.83074 2.68659 2.66754 2.06811 2.65527 2.06927 2.78603 2.08161 2.67656 2.07113 2.06939 2.68485 2.69769 2.65992 2.06208 2.66649 2.07128 2.66788 2.66586 2.06835 2.06500 2.16307 2.05980 2.06032 1.88827 1.92313 1.88412 1.90549 1.96043 1.90233 1.97540 1.87484 1.91322 1.87765 1.95970 1.85681 2.10451 2.11905 2.05907 1.92905 1.92579 1.94820 1.88248 1.88262 1.89378 1.95515 1.94650 1.91365 1.88929 1.86721 1.88919 2.00661 2.23832 2.03655 2.13199 2.09989 2.05075 2.12774 2.11468 2.04053 2.11873 2.08904 2.07539 2.10859 2.05327 2.12130 2.26865 1.99803 2.01625 2.09940 2.08887 2.09491 2.08066 2.10220 2.10033 2.15239 2.07261 2.05696 2.08732 2.12381 2.07089 2.12112 2.07330 2.08872 2.06503 2.07523 2.14289 2.10335 2.09099 2.08882 2.05411 2.09275 2.13624 -3.12911 0.00274 0.01565 -3.13569 0.95872 -1.11132 -3.12193 -1.12325 3.08990 1.07929 3.08430 1.01426 -0.99635 -0.52496 2.65327 1.56812 -1.53684 -2.60286 0.57536 3.10608 -1.09649 1.01074 1.03462 3.11523 -1.06072 -1.11262 0.96799 3.07523 3.03424 -1.12819 0.96402 -1.16860 0.95214 3.04435 0.94541 3.06616 -1.12481 -0.88192 2.32521 1.18649 -1.88957 -3.05949 0.14764 -0.00612 -3.11078 3.10008 -0.00459 3.11254 -0.03564 0.00666 -3.14152 -2.85180 0.31271 0.23220 -2.88648 -0.11799 2.99790 3.09010 -0.07720 -2.98275 0.13611 0.12290 -3.04142 -0.00129 3.13356 -3.10763 0.02722 -0.00286 3.13732 -3.13792 0.00226 0.00520 -3.13779 -3.12939 0.01081 -0.60172 2.59425 2.56580 -0.52142 -0.00316 3.13982 3.13985 -0.00035 -3.11997 -0.03101 -0.03229 3.05667 3.12868 -0.02331 0.03847 -3.11351 3.13878 0.00734 0.04822 -3.08322 -0.01892 3.12950 3.13315 -0.00161 -3.11858 0.01014 0.01281 3.14152 -0.00699 -3.13536 3.12777 -0.00060 0.00005 0.00007 0.00005 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00000 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-0.00075 -0.00018 -0.00012 -0.00035 -0.00029 -0.00024 -0.00018 -0.00021 -0.00005 -0.00023 -0.00008 -0.00001 0.00005 0.00002 0.00008 -0.00004 0.00033 -0.00009 0.00028 0.00079 0.00037 0.00085 0.00043 0.00029 -0.00008 0.00013 -0.00024 0.00009 -0.00001 0.00024 0.00014 0.00004 0.00002 -0.00002 -0.00004 -0.00003 0.00005 0.00008 0.00015 -0.00001 -0.00002 0.00041 0.00040 -0.00003 -0.00011 -0.00002 -0.00009 0.00008 0.00011 0.00009 0.00012 -0.00001 -0.00003 -0.00003 -0.00005 -0.00006 -0.00011 -0.00009 -0.00014 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00007 0.00001 0.00000 0.00005 -0.00001 0.00005 0.00009 0.00011 0.00008 -0.00005 0.00008 0.00001 0.00000 0.00005 -0.00016 -0.00005 -0.00001 -0.00005 0.00005 -0.00007 -0.00008 -0.00006 -0.00006 -0.00005 -0.00005 -0.00016 0.00000 -0.00015 -0.00002 -0.00007 -0.00005 -0.00010 0.00000 -0.00009 0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00009 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00011 0.00008 0.00003 0.00005 -0.00008 -0.00022 0.00003 0.00022 0.00000 -0.00027 -0.00003 0.00002 0.00015 0.00008 0.00007 -0.00001 0.00005 -0.00005 -0.00003 0.00006 -0.00008 0.00004 0.00003 0.00000 0.00000 -0.00006 0.00006 0.00004 -0.00001 -0.00002 -0.00003 0.00006 -0.00001 -0.00015 0.00004 0.00011 -0.00008 -0.00007 0.00013 0.00000 0.00004 -0.00004 -0.00001 -0.00005 0.00006 0.00016 -0.00012 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00028 -0.00025 -0.00001 -0.00014 0.00026 -0.00012 0.00011 -0.00006 -0.00004 -0.00010 -0.00007 0.00017 -0.00004 0.00000 0.00005 -0.00008 0.00001 0.00007 -0.00006 0.00000 0.00046 0.00051 0.00017 0.00016 0.00008 0.00015 0.00013 0.00006 0.00033 0.00032 0.00025 0.00005 0.00035 0.00000 0.00030 0.00016 0.00046 0.00038 0.00043 0.00041 0.00034 0.00040 0.00038 0.00005 0.00011 0.00009 -0.00117 -0.00116 -0.00119 -0.00112 -0.00112 -0.00114 -0.00094 -0.00093 -0.00096 -0.00038 -0.00073 -0.00047 -0.00082 -0.00025 -0.00060 -0.00016 0.00001 -0.00044 -0.00027 -0.00008 -0.00001 0.00021 0.00028 -0.00004 0.00039 0.00027 0.00070 0.00087 0.00068 0.00052 0.00033 0.00037 -0.00006 0.00021 -0.00022 0.00013 0.00008 0.00030 0.00025 0.00000 0.00003 -0.00008 -0.00004 0.00007 0.00001 0.00013 0.00007 0.00110 0.00081 0.00130 0.00100 -0.00014 -0.00007 -0.00017 -0.00011 -0.00016 -0.00010 0.00012 0.00018 0.00018 0.00023 -0.00011 -0.00006 -0.00002 -0.00007 -0.00009 -0.00014 0.00004 0.00002 -0.00001 -0.00003 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00004 0.00002 2.40702 2.43813 2.44207 2.81046 2.95146 2.91239 2.94602 2.93083 2.86119 2.09980 2.08127 2.70527 2.67807 2.08756 2.09173 2.08756 2.08691 2.08894 2.08928 2.84803 2.59194 2.83060 2.68657 2.66747 2.06806 2.65517 2.06927 2.78594 2.08162 2.67653 2.07110 2.06936 2.68485 2.69768 2.65996 2.06205 2.66640 2.07127 2.66783 2.66586 2.06834 2.06499 2.16296 2.05987 2.06035 1.88832 1.92305 1.88390 1.90552 1.96065 1.90232 1.97514 1.87481 1.91323 1.87781 1.95978 1.85688 2.10450 2.11910 2.05901 1.92902 1.92585 1.94812 1.88251 1.88265 1.89378 1.95515 1.94643 1.91371 1.88933 1.86720 1.88917 2.00658 2.23838 2.03654 2.13183 2.09993 2.05086 2.12767 2.11461 2.04067 2.11873 2.08909 2.07535 2.10858 2.05323 2.12136 2.26881 1.99791 2.01620 2.09942 2.08887 2.09490 2.08067 2.10220 2.10031 2.15267 2.07235 2.05695 2.08718 2.12408 2.07077 2.12123 2.07323 2.08867 2.06493 2.07516 2.14305 2.10331 2.09099 2.08887 2.05404 2.09276 2.13631 -3.12916 0.00274 0.01610 -3.13518 0.95889 -1.11116 -3.12184 -1.12310 3.09003 1.07935 3.08463 1.01458 -0.99611 -0.52491 2.65362 1.56812 -1.53654 -2.60270 0.57582 3.10646 -1.09606 1.01116 1.03496 3.11563 -1.06034 -1.11257 0.96810 3.07532 3.03308 -1.12936 0.96283 -1.16972 0.95103 3.04321 0.94448 3.06523 -1.12578 -0.88230 2.32448 1.18601 -1.89039 -3.05974 0.14704 -0.00627 -3.11076 3.09964 -0.00486 3.11246 -0.03564 0.00687 -3.14124 -2.85184 0.31310 0.23246 -2.88578 -0.11712 2.99858 3.09062 -0.07687 -2.98237 0.13605 0.12311 -3.04165 -0.00116 3.13364 -3.10733 0.02747 -0.00286 3.13735 -3.13800 0.00222 0.00527 -3.13778 -3.12926 0.01087 -0.60062 2.59506 2.56710 -0.52042 -0.00330 3.13975 3.13967 -0.00046 -3.12013 -0.03111 -0.03217 3.05685 3.12886 -0.02308 0.03836 -3.11357 3.13876 0.00726 0.04813 -3.08336 -0.01888 3.12952 3.13314 -0.00164 -3.11863 0.01010 0.01281 3.14154 -0.00698 -3.13537 3.12781 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.009469 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.813641e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 12 4 4 21 6 7 8 9 10 24 25 11 13 26 27 28 29 30 31 12 15 12 14 16 32 17 33 18 34 17 35 36 19 20 21 37 22 38 23 23 39 40 1.2737 1.2901 1.2922 1.4873 1.5618 1.5412 1.559 1.5509 1.5142 1.1112 1.1014 1.4316 1.4171 1.1047 1.1069 1.1047 1.1044 1.1054 1.1056 1.5072 1.3716 1.498 1.4217 1.4116 1.0944 1.4051 1.095 1.4743 1.1015 1.4164 1.096 1.0951 1.4208 1.4276 1.4076 1.0912 1.411 1.0961 1.4118 1.4107 1.0945 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 2 2 3 6 6 6 7 7 8 5 5 5 10 10 24 5 5 11 5 5 5 26 26 27 5 5 5 29 29 30 6 6 12 7 7 12 1 1 10 7 7 16 11 11 17 10 10 18 13 13 17 14 14 16 15 15 19 18 18 21 18 18 22 4 4 19 20 20 23 21 21 22 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 21 21 7 8 9 8 9 9 10 24 25 24 25 25 11 13 13 26 27 28 27 28 28 29 30 31 30 31 31 12 15 15 12 14 14 10 11 11 16 32 32 17 33 33 18 34 34 17 35 35 16 36 36 19 20 20 21 37 37 22 38 38 19 23 23 23 39 39 22 40 40 123.9346 118.0177 118.0474 108.1901 110.1873 107.9522 109.1764 112.3243 108.9954 113.1823 107.4205 109.6193 107.5815 112.2825 106.3877 120.5795 121.4126 117.9759 110.5264 110.3397 111.6238 107.8579 107.8664 108.5057 112.0216 111.526 109.6443 108.2485 106.9832 108.2428 114.9702 128.2463 116.6855 122.1538 120.3146 117.4993 121.9107 121.1621 116.9139 121.3945 119.6933 118.9111 120.8136 117.6439 121.5414 129.9839 114.4786 115.5229 120.2869 119.6837 120.0294 119.2131 120.4471 120.3398 123.3231 118.7516 117.8551 119.5944 121.6856 118.653 121.5314 118.7912 119.6748 118.3172 118.9019 122.7784 120.5131 119.805 119.6808 117.6921 119.9058 122.3978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 24 24 25 25 5 5 13 13 5 5 11 11 6 6 15 15 6 6 12 12 7 7 14 14 7 7 12 12 7 7 32 32 11 11 33 33 10 10 34 34 13 13 35 35 15 15 20 20 15 15 19 19 18 18 37 37 18 18 38 38 4 4 19 19 20 20 39 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 21 21 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 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 19 23 19 23 10 24 25 10 24 25 10 24 25 11 13 11 13 11 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 15 12 15 12 15 12 14 12 14 16 32 16 32 1 11 1 11 18 34 18 34 1 10 1 10 17 33 17 33 17 35 17 35 16 36 16 36 19 20 19 20 14 36 14 36 21 37 21 37 22 38 22 38 4 23 4 23 23 39 23 39 22 40 22 40 21 40 21 -179.2845 0.1571 0.8966 -179.6618 54.9307 -63.6737 -178.8732 -64.3575 177.0381 61.8386 176.7171 58.1127 -57.0868 -30.0778 152.0211 89.8468 -88.0543 -149.133 32.9659 177.9654 -62.8245 57.9113 59.2792 178.4894 -60.7748 -63.7483 55.4619 176.1977 173.8494 -64.6408 55.2342 -66.9561 54.5538 174.4287 54.1681 175.678 -64.4471 -50.5305 133.2245 67.9806 -108.2643 -175.2959 8.4592 -0.3505 -178.2345 177.6212 -0.2628 178.3355 -2.0419 0.3816 -179.9958 -163.3961 17.917 13.3039 -165.383 -6.7603 171.7669 177.0496 -4.4232 -170.8989 7.7985 7.0418 -174.2608 -0.0739 179.54 -178.0543 1.5596 -0.164 179.7551 -179.7895 0.1296 0.2978 -179.7821 -179.3009 0.6192 -34.476 148.6393 147.0094 -29.8753 -0.1813 179.8985 179.8999 -0.0203 -178.7609 -1.7765 -1.8501 175.1343 179.26 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 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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 1.13243 0.85922 0.97195 0.84318 1.32590 1.08950 0.99112 0.42565 0.20719 0.33079 1.13260 0.85893 0.98233 0.90735 0.93619 1.31917 1.09394 0.17785 0.41215 0.36057 1.13260 0.85894 0.98185 0.90550 1.17055 1.15094 1.02882 0.31871 0.31623 0.32240 1.15950 0.83051 0.90112 0.56337 0.97522 1.02347 0.98392 0.07413 0.19678 0.26054 1.17432 0.81391 0.72371 0.51873 0.85833 0.86500 0.86797 0.02393 -0.00440 -0.02679 1.17423 0.81403 0.71563 0.73593 0.92416 0.87094 0.89552 0.27430 0.08591 0.16628 1.17439 0.81365 0.75691 0.42280 0.91271 0.91810 0.75691 -0.11759 -0.22435 0.19408 1.17422 0.81420 0.72368 0.71477 0.91796 0.92238 0.88385 0.21699 0.22971 0.15809 1.17422 0.81423 0.72509 0.70730 0.93076 0.89645 0.89682 0.24402 0.19173 0.18494 1.17437 0.81376 0.75691 0.36822 0.92038 0.87197 0.80824 -0.09031 -0.10133 0.05050 1.17429 0.81369 0.74929 0.48153 0.91567 0.91501 0.80770 -0.01917 -0.14761 0.20659 1.17449 0.81353 0.78615 0.39365 0.93756 0.87320 0.71015 0.21442 0.07700 0.17526 1.17432 0.81395 0.75110 0.53809 0.91737 0.94144 0.78299 0.02699 0.21003 0.22208 1.17437 0.81395 0.75493 0.55640 0.91607 0.95852 0.74570 0.05435 0.18308 0.21168 1.17433 0.81389 0.74652 0.62853 0.91585 0.89562 0.81757 0.05894 0.19893 0.23606 1.17440 0.81405 0.75732 0.53125 0.93446 0.92885 0.75104 0.11014 0.03918 0.21426 1.17437 0.81410 0.75320 0.53627 0.93984 0.91578 0.77295 0.13358 -0.02219 0.23159 1.17433 0.81385 0.75709 0.41646 0.91682 0.89920 0.80210 -0.11760 -0.17601 0.09125 1.17434 0.81383 0.75201 0.57766 0.91171 0.91323 0.80663 0.14858 0.21639 0.21874 1.17439 0.81397 0.75509 0.56872 0.91003 0.91849 0.78843 0.07833 0.20924 0.19597 1.17436 0.81388 0.76651 0.36500 0.93308 0.79869 0.85646 -0.16130 -0.01353 0.13140 1.17438 0.81409 0.75574 0.52248 0.91804 0.90357 0.80168 0.02919 0.05695 0.21059 1.17436 0.81402 0.75345 0.57572 0.94509 0.89404 0.78745 0.16153 0.09867 0.18032 0.50804 0.25053 0.51278 0.24277 0.51434 0.25301 0.51456 0.25030 0.51464 0.25276 0.51703 0.26341 0.51405 0.25692 0.51431 0.25601 0.51912 0.24593 0.51102 0.20772 0.50743 0.21141 0.51853 0.24711 0.51869 0.24098 0.50738 0.18244 0.51539 0.22421 0.51583 0.24134 0.50697 0.20691 2.0067 -0.5055 -2.2333 3.0447 -131.7774 -140.3184 -133.4766 26.7950 7.5009 0.0704 3.4134 -5.1276 1.7142 26.7950 7.5009 0.0704 113.4675 -28.9031 42.7858 6.6060 -75.0102 -4.9004 -23.7382 -15.2936 -6.0632 -2.6245 -8532.2226 -2191.5203 -560.9942 459.8461 137.5055 197.0739 -7.0278 -180.8925 -21.1097 -1890.3399 -1584.0103 -444.9125 -2.9160 5.9997 -9.2954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:8,9,17,16,22,20,23,14,13,15,19,6,18,10,21,11,7,12,5,4,1,2,3/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40O1O1O1NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s7;s1s10s11;s7;s11;s10;s13;s14s16;s15;s18;s18;s4s19;s20;s21s22;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.932177 0.000000 7.667123 2.279418 0.000000 7.750633 1.290143 1.292241 0.000000 4.279161 7.242933 5.258722 5.973614 0.000000 3.721292 6.521832 4.872261 5.279988 1.561805 0.000000 3.712920 8.675417 6.736430 7.393704 1.541161 2.513404 0.000000 4.740839 6.749950 4.648854 5.484141 1.558970 2.559313 2.526654 0.000000 5.708773 7.429511 5.379451 6.244192 1.550899 2.517476 2.568322 2.531724 0.000000 2.433811 6.794859 5.395464 5.569083 2.567835 1.514159 2.950153 3.095681 3.893911 0.000000 2.416766 9.073218 7.338893 7.797804 2.582535 2.855998 1.431593 3.378534 3.845022 2.561148 0.000000 1.273689 8.257402 6.789911 7.023025 3.013422 2.547769 2.564355 3.617948 4.435952 1.507200 1.497965 0.000000 4.853050 9.798776 7.741377 8.527792 2.580720 3.806824 1.417145 3.362210 2.973200 4.366507 2.441548 3.836569 0.000000 2.822373 10.468383 8.740703 9.194722 3.889185 4.251015 2.474922 4.605972 4.995508 3.849108 1.421683 2.496347 2.814078 0.000000 2.812832 6.166536 5.153563 5.033945 3.769440 2.597157 4.283580 3.949178 5.032079 1.371596 3.781634 2.451472 5.697917 4.941715 0.000000 5.063275 11.094103 9.073440 9.812748 3.884146 4.933829 2.466799 4.590558 4.357078 5.220525 2.824685 4.320803 1.411603 2.433739 6.518283 0.000000 4.224722 11.402790 9.524478 10.116496 4.404995 5.119184 2.864187 5.111423 5.210385 5.017922 2.458061 3.801757 2.452634 1.405110 6.205929 1.416375 0.000000 4.271924 4.826026 4.185049 3.794477 4.503028 3.259683 5.372707 4.494285 5.515878 2.579458 5.116355 3.886256 6.770809 6.356337 1.474305 7.741977 7.568716 0.000000 5.291383 3.643901 2.764379 2.485804 4.330885 3.330043 5.515320 4.080042 5.088717 3.208168 5.614907 4.648919 6.821986 6.967727 2.548246 7.964088 8.032940 1.420762 0.000000 4.992537 5.013215 5.004235 4.270538 5.885000 4.550177 6.672748 5.916522 6.863619 3.764704 6.259091 4.897614 8.085059 7.392153 2.497244 8.981847 8.681495 1.427558 2.439632 0.000000 6.616513 2.383080 2.385200 1.487257 5.588805 4.610916 6.861068 5.268021 6.140324 4.588572 7.015678 6.035955 8.131200 8.372521 3.819809 9.318151 9.430416 2.444395 1.407569 2.783461 0.000000 6.396329 4.186354 4.800227 3.777599 6.863286 5.560506 7.823362 6.789233 7.670847 5.005042 7.547503 6.241120 9.215595 8.736005 3.806522 10.202205 9.992724 2.477062 2.830218 1.411045 2.415435 0.000000 7.121346 2.777320 3.655156 2.496929 6.756284 5.605015 7.924712 6.533698 7.371696 5.361711 7.896279 6.746070 9.255070 9.191504 4.346920 10.372580 10.349256 2.873970 2.475087 2.450008 1.411780 1.410714 0.000000 3.939319 7.181876 5.658941 6.000535 2.170973 1.111192 2.744874 3.504342 2.697590 2.131638 3.010179 2.843271 3.887531 4.252044 3.206498 4.906118 5.061501 3.897025 4.113214 5.011630 5.297524 6.025679 6.165538 0.000000 4.588836 5.503549 3.896230 4.286137 2.192569 1.101363 3.475404 2.807717 2.719557 2.184108 3.935467 3.503668 4.681343 5.341702 2.785740 5.905490 6.186699 2.907707 2.602054 4.188904 3.734636 4.974561 4.807102 1.771530 0.000000 5.432459 7.546864 5.358923 6.318001 2.204216 3.525198 2.768694 1.104725 2.808337 4.083634 3.787239 4.345684 3.137237 4.799408 4.990438 4.304176 5.022663 5.578626 5.123202 6.995142 6.248395 7.853420 7.547946 4.348598 3.825883 0.000000 5.481335 5.782388 3.610188 4.546755 2.203483 2.828432 3.495584 1.106936 2.738094 3.513718 4.350684 4.376914 4.325036 5.645489 4.117093 5.621009 6.188276 4.286765 3.542670 5.686254 4.547310 6.357742 5.895591 3.812169 2.626698 1.787659 0.000000 4.087423 6.826740 4.899291 5.561137 2.218130 2.806990 2.797520 1.104717 3.509375 2.756578 3.185708 3.145021 3.790264 4.353519 3.410608 4.809863 5.050942 4.084140 3.890533 5.451597 5.146554 6.411123 6.303338 3.829549 3.157631 1.785961 1.794985 0.000000 6.388609 8.055153 5.890331 6.890522 2.215710 3.502171 2.905600 2.750817 1.104378 4.757832 4.317820 5.131511 2.836289 5.306188 5.910611 4.189486 5.265352 6.420890 5.912767 7.805349 6.933339 8.597561 8.228258 3.747185 3.721914 2.575318 3.008505 3.799567 0.000000 5.855915 8.074086 6.159692 6.922643 2.210304 2.810622 2.801943 3.510630 1.105449 4.204233 3.958962 4.621626 3.064086 4.979036 5.403814 4.299162 5.126518 5.957692 5.683518 7.219490 6.726208 8.061551 7.859225 2.527045 3.125860 3.803384 3.785988 4.386351 1.790601 0.000000 6.262808 6.524602 4.501462 5.399632 2.186459 2.703048 3.515926 2.799642 1.105627 4.149969 4.681713 5.005126 4.057623 5.934758 5.074496 5.451304 6.262410 5.255602 4.595696 6.564039 5.465807 7.193602 6.729648 2.980808 2.436558 3.219896 2.549462 3.793247 1.776335 1.791548 0.000000 5.831373 9.771046 7.626026 8.532457 2.786751 4.188756 2.177732 3.445749 2.639054 5.017246 3.439102 4.734214 1.094395 3.908292 6.332690 2.164266 3.435997 7.247987 7.095848 8.611591 8.320140 9.641573 9.529750 4.287926 4.881781 3.016711 4.248919 4.124728 2.141530 2.787424 3.688964 0.000000 2.444268 10.877238 9.296996 9.627780 4.741346 4.842468 3.449727 5.391512 5.941880 4.138522 2.159820 2.646017 3.908487 1.095010 5.015449 3.439626 2.187034 6.483280 7.282702 7.357875 8.674141 8.747611 9.356332 4.823550 5.917283 5.676132 6.396188 4.971319 6.332923 5.908875 6.820324 5.002833 0.000000 2.352751 6.956179 6.098525 5.888467 4.581763 3.525063 4.806403 4.715892 5.945787 2.084880 4.003189 2.530011 6.184535 4.925629 1.101539 6.810911 6.278833 2.187792 3.439033 2.709863 4.590901 4.098911 4.892368 4.026985 3.858324 5.678902 5.008569 4.002692 6.780339 6.278343 6.091442 6.941815 4.763793 0.000000 6.134961 11.960643 9.876765 10.688301 4.753865 5.905305 3.453049 5.390895 4.983704 6.289375 3.920647 5.416710 2.173963 3.428946 7.595950 1.095993 2.181980 8.791477 8.946000 10.051488 10.277554 11.251937 11.373495 5.843485 6.828498 4.938454 6.382228 5.694712 4.620296 4.878565 6.078523 2.483447 4.353182 7.903344 0.000000 4.875280 12.462975 10.602027 11.177382 5.500048 6.176771 3.959251 6.165996 6.271139 5.986243 3.451710 4.671417 3.445743 2.175538 7.112728 2.184545 1.095072 8.515967 9.051744 9.567677 10.454893 10.909381 11.332428 6.071946 7.254900 6.023435 7.253209 6.052199 6.277939 6.135335 7.335378 4.338722 2.532888 7.073934 2.518011 0.000000 5.274633 3.941694 2.394572 2.660196 3.533600 2.853346 4.832394 3.116051 4.231868 3.043427 5.155218 4.438882 6.051349 6.544236 2.820406 7.263428 7.481147 2.199534 1.091204 3.445475 2.155217 3.919238 3.443689 3.783272 2.107028 4.120292 2.472986 3.080593 4.961555 4.958921 3.732681 6.226121 7.000261 3.803748 8.193772 8.532044 0.000000 4.666074 6.085867 6.076193 5.366496 6.346259 4.979114 6.915834 6.490929 7.425802 3.968195 6.286352 4.834105 8.330197 7.270297 2.685334 9.086857 8.621956 2.178645 3.431259 1.096076 3.879492 2.173433 3.439097 5.318504 4.823803 7.556088 6.418048 5.936699 8.385205 7.693058 7.253733 8.968225 7.079536 2.487572 10.176096 9.426460 4.356393 0.000000 7.075915 4.853112 5.775254 4.664374 7.894519 6.546085 8.793635 7.857107 8.710579 5.915028 8.425484 7.060271 10.197206 9.550248 4.670454 11.134772 10.847150 3.463023 3.924672 2.173554 3.413182 1.094524 2.171919 6.933569 5.999073 8.923215 7.448448 7.441332 9.657795 9.051087 8.240783 10.661660 9.472602 4.788324 12.197872 11.724818 5.013541 2.497720 0.000000 8.211821 2.438756 3.981654 2.698851 7.705877 6.595408 8.934046 7.436339 8.211975 6.435677 8.961982 7.833479 10.238892 10.270311 5.439542 11.391823 11.411082 3.966280 3.454110 3.454085 2.173836 2.199123 1.092753 7.133456 5.730661 8.414036 6.709992 7.253718 9.038953 8.704747 7.482976 10.456444 10.447744 5.967991 12.375803 12.404037 4.324489 4.359955 2.538334 0.000000 0.5463680 0.1356259 0.1123706 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= 251 251 251 252 253 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14878 NPrTT= 76779 LenC2= 12734 LenP2D= 40590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1012.72801320890 -1012.19378533399 0.534227874908 -1010.57641401539 1.617371318605 -1013.06741693354 -2.491002918156 -1013.15165456948 -0.084237635938 -1013.14953711353 0.002117455953 -1013.16856611411 -0.019029000580 -1013.23214594436 -0.063579830252 -1013.23265777704 -0.000511832684 -1013.23284277677 -0.000184999724 -1013.23285425043 -0.000011473661 -1013.23282153347 0.000032716959 -1013.23281721140 0.000004322073 -1013.23282686942 -0.000009658029 -1013.23283204072 -0.000005171298 -1013.23283276084 -0.000000720122 -1013.23283291633 -0.000000155490 -1013.23283293119 -0.000000014853 -1013.23283293168 -0.000000000488 -1013.23283293169 -0.000000000020 -1013.23283293176 -0.000000000064 -1013.23283293 21 1.009645774864e+03 -5.999274047518e+03 2.157239703438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. 7.89496013e-01 -1.98898001e-01 -8.78658790e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011705772 -0.074742825 0.022716221 -0.093249660 0.016481141 -0.016363207 0.063521957 0.059361697 0.040258310 0.024362491 -0.062192737 -0.019508776 0.000164582 0.001097846 -0.006276930 -0.006028902 0.005358170 -0.008144379 -0.007846121 0.006355286 -0.005077398 -0.003902927 0.002484926 0.005018346 0.000813453 0.004381457 -0.000263247 0.017955759 0.007651916 -0.002065200 -0.000553790 -0.006148837 -0.001114479 -0.015836204 0.059414961 -0.018163197 -0.000375701 0.006940650 -0.000763856 0.005056916 -0.010284864 0.003278944 -0.014656778 -0.015946507 0.009003408 0.008004764 0.008877113 0.000552435 0.007402430 -0.006715228 0.002928421 0.006019032 -0.001998698 0.000513049 0.001725373 0.011630956 0.003917269 0.000826256 -0.008343662 -0.000920926 0.003457082 -0.008245800 -0.002592562 -0.006157512 -0.006663035 -0.005117010 -0.013468010 0.007080463 -0.001011450 0.002800972 0.001191009 0.001886570 0.002097159 0.000259489 0.001776176 0.004346472 0.003551188 0.001147011 -0.005892214 0.002633954 -0.002884536 -0.000341415 -0.004589905 0.004068193 0.001588701 0.004664326 0.001700619 0.003299291 -0.003032628 -0.004789878 -0.006450350 0.000341284 -0.000376583 0.000409190 0.002441903 -0.000931936 -0.001612044 -0.000261492 -0.000239133 0.005598396 -0.000045816 -0.001864491 0.002946130 0.002543442 0.000094498 0.004263392 -0.001557148 0.001166265 -0.002807824 -0.001827704 -0.000811935 0.001344390 -0.001690680 -0.000277755 -0.001537451 -0.001302848 -0.001280880 0.001006942 0.000847237 0.000814005 0.093249660 0.017426734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.25685007628 -1013.25689869604 -0.000048619764 -1013.25689944486 -0.000000748815 -1013.25689430838 0.000005136477 -1013.25690042104 -0.000006112658 -1013.25699079102 -0.000090369984 -1013.25699815222 -0.000007361198 -1013.25699750474 0.000000647476 -1013.25699816832 -0.000000663575 -1013.25699821484 -0.000000046526 -1013.25699821966 -0.000000004815 -1013.25699821996 -0.000000000301 -1013.25699821999 -0.000000000034 -1013.25699822003 -0.000000000033 -1013.25699822 14 1.008295834375e+03 -5.935800602366e+03 2.126390379030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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 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 -18.807439 -18.807155 -18.753757 -14.217674 -9.990154 -9.984034 -9.953900 -9.945672 -9.944399 -9.942328 -9.941931 -9.938472 -9.933678 -9.933433 -9.928793 -9.925181 -9.924182 -9.918112 -9.917427 -9.916407 -9.915893 -9.896750 -9.895411 -1.116318 -0.960955 -0.947283 -0.827142 -0.804488 -0.771423 -0.755154 -0.734931 -0.712314 -0.695370 -0.680553 -0.653794 -0.639851 -0.629813 -0.603434 -0.582627 -0.570478 -0.554995 -0.528607 -0.515398 -0.503248 -0.475111 -0.472794 -0.467959 -0.463923 -0.452564 -0.440181 -0.430371 -0.428238 -0.424420 -0.412909 -0.397702 -0.396498 -0.390788 -0.386538 -0.381994 -0.363842 -0.361309 -0.356307 -0.352797 -0.347095 -0.343682 -0.338370 -0.328910 -0.328270 -0.322715 -0.306679 -0.294717 -0.292296 -0.284579 -0.275296 -0.265649 -0.263373 -0.245151 -0.239113 -0.235186 -0.225950 -0.208028 -0.144876 -0.120412 -0.076502 -0.058046 -0.049900 -0.028372 0.018246 0.043458 0.067668 0.070916 0.085433 0.091299 0.097033 0.101431 0.101728 0.110675 0.114838 0.119529 0.124670 0.126510 0.134196 0.138038 0.140375 0.148397 0.150816 0.156918 0.161355 0.168409 0.171129 0.176792 0.179032 0.183948 0.195157 0.202463 0.206138 0.209037 0.214793 0.222393 0.226955 0.231783 0.235307 0.241822 0.251418 0.255822 0.265769 0.273350 0.277631 0.284706 0.288234 0.292492 0.299681 0.303440 0.307273 0.314149 0.315648 0.321608 0.331672 0.333080 0.335545 0.341442 0.347225 0.354077 0.356976 0.360871 0.361150 0.370619 0.373674 0.377495 0.379260 0.386297 0.390672 0.395012 0.403753 0.404274 0.412258 0.417399 0.428385 0.437698 0.448323 0.454653 0.467547 0.470591 0.474053 0.481025 0.487368 0.495206 0.499957 0.517154 0.518270 0.530245 0.537041 0.546489 0.553686 0.563851 0.565324 0.577964 0.587004 0.594441 0.603705 0.611252 0.615402 0.629920 0.641276 0.652545 0.671813 0.681528 0.683745 0.699042 0.708194 0.713514 0.724544 0.733101 0.759687 0.791040 0.814828 0.825009 0.828986 0.837920 0.862919 0.880854 0.893111 0.917612 0.920313 0.932918 0.938531 0.945544 0.963260 0.975983 0.991740 0.997763 1.011332 1.012476 1.037018 1.061149 1.076270 1.094106 1.104902 1.111547 1.123312 1.144134 1.148980 1.158725 1.171215 1.195010 1.224531 1.229402 1.242585 1.246782 1.290187 1.301825 1.341794 1.361819 1.379180 1.397782 1.451080 1.471237 1.479069 1.551504 1.699920 1.738606 22.272390 22.380335 22.478297 22.521835 22.528262 22.566512 22.570824 22.591446 22.617994 22.633415 22.654329 22.662497 22.672276 22.690638 22.706253 22.716105 22.753997 22.771422 22.782262 31.338071 41.441981 41.546286 41.557019 29.116771 29.116882 29.117135 22.046830 15.954052 15.953873 15.954408 15.954158 15.952409 15.954288 15.955431 15.959511 15.953451 15.953811 15.953160 15.952292 15.955486 15.955310 15.953800 15.954021 15.955205 15.956082 15.956078 2.498475 2.820391 2.594704 1.567544 1.462838 1.529306 1.653553 1.647497 1.630638 1.642175 1.600927 1.884622 1.576908 1.337200 1.611994 1.539934 1.435633 1.642715 1.856366 1.418974 1.639603 1.699582 1.614720 1.260560 1.662692 1.821648 1.596570 1.395517 1.256744 1.438893 1.228642 1.130997 1.252470 1.288118 1.240788 1.547596 1.245318 1.493411 1.256949 1.277993 1.346249 1.310788 1.313455 1.238404 1.284419 1.343860 1.285637 1.465595 1.491861 1.298905 2.339211 1.337539 2.369665 2.585142 1.289271 1.294231 1.392766 2.325266 2.442456 1.657259 1.497738 1.714093 1.431270 1.619902 1.753547 2.273975 1.521676 1.608600 1.459470 1.489202 1.680354 1.372389 1.276834 1.464503 1.331485 1.340061 1.196914 1.136747 1.189258 1.471882 1.566428 1.401049 1.602165 1.170043 1.453692 1.198617 1.763406 1.394812 1.627455 1.507138 1.625578 1.513754 1.503314 1.783528 1.744058 1.213620 1.559251 1.324190 1.394442 1.322552 1.371740 1.798867 1.504231 1.467110 1.454129 1.600213 1.295739 1.602543 1.899730 1.720443 1.466835 1.469808 1.940041 1.521632 1.810959 1.792753 1.488173 1.630642 1.742284 1.753277 1.751919 2.051256 2.033042 2.032700 2.097312 1.853076 2.046665 1.725419 1.912531 2.019494 1.897815 1.801225 2.008073 1.932195 1.843812 2.068622 2.208431 1.821627 2.009457 2.349166 2.075268 1.985441 1.710805 1.989215 2.037846 2.396986 2.086434 2.488348 2.123127 1.872841 2.179411 2.002156 1.988571 2.612631 2.274165 2.824915 2.205016 2.448316 3.126293 2.044777 2.585314 2.198773 2.638897 2.513704 2.574254 2.244263 2.500482 2.360661 2.163833 2.304981 2.373484 2.469156 2.334556 2.423500 2.489539 2.327328 2.801375 2.467343 2.917337 2.792927 2.775723 2.821780 2.882881 2.896863 2.874213 2.742843 2.915206 3.003400 2.941349 3.031566 2.918012 2.864461 2.727214 2.873423 2.707066 2.816278 2.787890 2.608945 2.723929 2.715293 2.943163 2.885868 2.677584 2.846749 2.937526 2.851870 2.719729 3.033693 2.826008 3.167642 3.608067 2.984450 2.993654 3.104819 3.004818 4.691530 5.192050 5.346520 57.410628 57.408546 57.411823 57.408437 57.410437 57.404099 57.406155 57.400550 57.399183 57.397299 57.398049 57.408376 57.398403 57.397570 57.391871 57.392533 57.387420 57.397069 57.384451 80.066672 105.851665 105.838561 105.842889 1.008295834375D+03 PT8114.900S 2018-04-14T05:14:44.000+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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.176928 -0.181082 -0.186524 0.031443 0.185278 -0.656920 0.392401 -0.755849 -0.765558 0.427279 0.103007 -0.155402 -0.378373 -0.369052 -0.486237 -0.254956 -0.249506 0.422503 -0.533105 -0.412666 0.335449 -0.186695 -0.384654 0.241430 0.244454 0.232648 0.235144 0.232594 0.219559 0.229033 0.229685 0.234952 0.281259 0.281158 0.234363 0.240335 0.310183 0.260401 0.242827 0.286122 0.00000 -9.98403 -9.95390 -9.94567 -9.94440 -9.94233 -9.94193 -9.93847 -9.93368 -9.93343 -9.92879 -9.92518 -9.92418 -9.91811 -9.91743 -9.91641 -9.91589 -9.89675 -9.89541 -1.11632 -0.96095 -0.94728 -0.82714 -0.80449 -0.77142 -0.75515 -0.73493 -0.71231 -0.69537 -0.68055 -0.65379 -0.63985 -0.62981 -0.60343 -0.58263 -0.57048 -0.55499 -0.52861 -0.51540 -0.50325 -0.47511 -0.47279 -0.46796 -0.46392 -0.45256 -0.44018 -0.43037 -0.42824 -0.42442 -0.41291 -0.39770 -0.39650 -0.39079 -0.38654 -0.38199 -0.36384 -0.36131 -0.35631 -0.35280 -0.34710 -0.34368 -0.33837 -0.32891 -0.32827 -0.32272 -0.30668 -0.29472 -0.29230 -0.28458 -0.27530 -0.26565 -0.26337 -0.24515 -0.23911 -0.23519 -0.22595 -0.20803 -0.14488 -0.12041 -0.07650 -0.05805 -0.04990 -0.02837 0.01825 0.04346 0.06767 0.07092 0.08543 0.09130 0.09703 0.10143 0.10173 0.11067 0.11484 0.11953 0.12467 0.12651 0.13420 0.13804 0.14038 0.14840 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13253 0.85915 0.97483 0.86719 1.32287 1.04971 0.99168 0.44624 0.23193 0.34897 1.13276 0.85882 0.99176 0.93108 0.88310 1.36114 1.04077 0.18922 0.44548 0.36757 1.13276 0.85883 0.99103 0.92936 1.14610 1.10642 1.03400 0.33498 0.31197 0.36516 1.15967 0.83045 0.89506 0.65069 0.94896 0.99889 0.95762 0.06705 0.16759 0.30290 1.17437 0.81392 0.72190 0.53871 0.84968 0.85935 0.86043 0.04683 -0.00283 -0.01651 1.17425 0.81402 0.71668 0.72757 0.92328 0.86595 0.89252 0.27260 0.08128 0.17285 1.17444 0.81368 0.75549 0.45587 0.91177 0.90899 0.74344 -0.12592 -0.22113 0.20314 1.17426 0.81423 0.72305 0.71891 0.90978 0.92221 0.86995 0.21245 0.23196 0.14924 1.17425 0.81425 0.72358 0.71594 0.92602 0.88262 0.89879 0.23943 0.17697 0.19493 1.17441 0.81378 0.75330 0.40778 0.91141 0.87705 0.78525 -0.09020 -0.13247 0.11189 1.17433 0.81373 0.74730 0.50853 0.90970 0.90751 0.79539 -0.02597 -0.17310 0.22283 1.17458 0.81357 0.78239 0.44112 0.92920 0.85005 0.70095 0.20407 0.06899 0.18386 1.17436 0.81398 0.75057 0.55601 0.91192 0.94028 0.77189 0.01795 0.20839 0.23656 1.17440 0.81396 0.75569 0.56584 0.91248 0.96154 0.73164 0.04769 0.18519 0.21420 1.17437 0.81387 0.74716 0.66034 0.90841 0.92430 0.77752 0.02124 0.19590 0.22628 1.17444 0.81408 0.75754 0.54139 0.93266 0.92292 0.73938 0.11084 0.02335 0.22773 1.17440 0.81413 0.75306 0.54726 0.93755 0.91164 0.76168 0.12283 -0.01453 0.23955 1.17438 0.81387 0.75633 0.44506 0.91760 0.91194 0.76793 -0.13569 -0.30411 0.19356 1.17435 0.81384 0.75227 0.59597 0.91675 0.94584 0.75839 0.13159 0.19180 0.21380 1.17442 0.81398 0.75634 0.57860 0.91718 0.94118 0.73926 0.07829 0.18377 0.22160 1.17440 0.81388 0.76541 0.38512 0.93694 0.78961 0.84598 -0.18169 -0.08898 0.21132 1.17440 0.81411 0.75459 0.54216 0.92369 0.92823 0.75752 0.02802 0.04562 0.23423 1.17438 0.81403 0.75540 0.57835 0.95589 0.90870 0.74747 0.15526 0.07312 0.20860 0.50790 0.24843 0.51648 0.23717 0.51086 0.26203 0.51054 0.26534 0.51072 0.25424 0.51301 0.26849 0.51012 0.26564 0.51025 0.26291 0.51698 0.24825 0.51007 0.20623 0.50604 0.21894 0.51565 0.25327 0.51530 0.24771 0.50878 0.19674 0.51379 0.23183 0.51381 0.24375 0.50639 0.20370 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.225104 -0.201701 -0.210602 0.021104 0.154151 -0.640992 0.380229 -0.726034 -0.746782 0.387798 0.119739 -0.148772 -0.381908 -0.362636 -0.449393 -0.244328 -0.247562 0.459129 -0.494582 -0.404623 0.348012 -0.202576 -0.371207 0.243671 0.246348 0.227111 0.224112 0.235037 0.218495 0.224243 0.226841 0.234777 0.283695 0.275017 0.231088 0.236987 0.294486 0.254382 0.242435 0.289914 0.00000 8.34069715e-01 -3.29932784e-01 -4.95299671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1200 -0.8386 -1.2589 2.6043 -130.4252 -139.4482 -135.8796 30.3252 1.7115 2.1348 4.8258 -4.1972 -0.6286 30.3252 1.7115 2.1348 132.7618 -41.8808 72.4078 8.0057 -97.2713 25.8883 -18.4169 -5.0813 15.0405 -9.4593 -8988.3167 -2353.7761 -437.1604 510.4836 -130.9315 193.5568 76.4479 -291.0559 35.9954 -1981.0519 -1704.0438 -467.0085 61.4659 -74.3079 -51.9750 0 -1013.2569982 5.359E-9 2.982E-5 3.5878723,-3.1205007,-0.4673716,22.5460295,1.2724718,1.5871653 C01 [X(C19H17N1O3)] 0.8340697 -0.3299328 -0.4952997 @ 0.000000033 -0.000045767 0.000041223 -0.000066869 0.000033109 -0.000038041 0.000024990 0.000053377 -0.000023136 0.000057555 -0.000132468 0.000052080 0.000056749 -0.000015133 0.000046707 -0.000037702 -0.000031846 -0.000009265 -0.000030807 -0.000047997 -0.000017748 -0.000024462 0.000014993 0.000000071 -0.000037142 0.000021513 -0.000026093 0.000030061 -0.000012810 0.000019340 0.000001902 -0.000046747 0.000035353 0.000003284 0.000137660 -0.000085722 0.000049575 0.000007792 0.000013689 0.000036411 0.000033228 0.000008073 -0.000019280 0.000023632 -0.000006663 -0.000024915 0.000000312 0.000000937 -0.000033785 -0.000010882 0.000001583 -0.000012653 -0.000000725 0.000006811 0.000065737 -0.000004569 0.000002985 -0.000011272 0.000024335 -0.000007464 -0.000038714 0.000025014 -0.000023174 0.000019961 -0.000002647 0.000003966 0.000002317 0.000005553 -0.000006935 0.000001657 0.000006580 0.000009205 -0.000008848 0.000004777 0.000001956 -0.000010575 -0.000011422 -0.000014567 0.000018249 -0.000013764 0.000004579 0.000001947 0.000012815 -0.000015893 -0.000019717 -0.000016500 -0.000012583 -0.000002862 -0.000003872 0.000014930 0.000021282 -0.000004939 -0.000009514 0.000011978 -0.000024534 0.000011274 -0.000006585 -0.000002014 0.000007330 0.000001378 0.000000997 0.000017657 -0.000005517 -0.000008547 0.000006475 -0.000008755 0.000003057 0.000004184 -0.000008756 0.000016003 -0.000014116 -0.000003653 0.000005954 0.000003841 0.000004435 0.000001239 0.000000248 0.000003364 0.000005245 -0.000003581 290.2081999999998 AuxInfo=1/0/N:8,9,17,16,22,20,23,14,13,15,19,6,18,10,21,11,7,12,5,4,1,2,3/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40O1O1O1NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s7;s1s10s11;s7;s11;s10;s13;s14s16;s15;s18;s18;s4s19;s20;s21s22;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000288794 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:8,9,17,16,22,20,23,14,13,15,19,6,18,10,21,11,7,12,5,4,1,2,3/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40O1O1O1NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s7;s1s10s11;s7;s11;s10;s13;s14s16;s15;s18;s18;s4s19;s20;s21s22;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10756.inp" -scrdir="/scratch/" chk=000288794-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 000288794 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000053 0.035127 0.011227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.557800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.8573802396 264 620 264 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:8,9,17,16,22,20,23,14,13,15,19,6,18,10,21,11,7,12,5,4,1,2,3/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40O1O1O1NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s7;s1s10s11;s7;s11;s10;s13;s14s16;s15;s18;s18;s4s19;s20;s21s22;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.932178 0.000000 7.667123 2.279419 0.000000 7.750633 1.290144 1.292241 0.000000 4.279162 7.242933 5.258722 5.973613 0.000000 3.721293 6.521833 4.872261 5.279988 1.561805 0.000000 3.712920 8.675418 6.736430 7.393704 1.541162 2.513403 0.000000 4.740839 6.749951 4.648854 5.484141 1.558970 2.559312 2.526655 0.000000 5.708773 7.429512 5.379450 6.244192 1.550898 2.517475 2.568322 2.531723 0.000000 2.433811 6.794859 5.395464 5.569082 2.567835 1.514159 2.950154 3.095681 3.893911 0.000000 2.416766 9.073218 7.338893 7.797804 2.582536 2.855998 1.431593 3.378534 3.845021 2.561148 0.000000 1.273690 8.257403 6.789911 7.023024 3.013422 2.547768 2.564354 3.617948 4.435951 1.507200 1.497965 0.000000 4.853050 9.798777 7.741377 8.527792 2.580720 3.806824 1.417145 3.362210 2.973200 4.366507 2.441548 3.836569 0.000000 2.822373 10.468384 8.740703 9.194722 3.889185 4.251014 2.474922 4.605972 4.995508 3.849108 1.421683 2.496347 2.814078 0.000000 2.812832 6.166536 5.153563 5.033944 3.769441 2.597158 4.283581 3.949179 5.032079 1.371595 3.781634 2.451472 5.697917 4.941715 0.000000 5.063274 11.094103 9.073439 9.812747 3.884146 4.933828 2.466798 4.590558 4.357077 5.220525 2.824685 4.320802 1.411602 2.433739 6.518283 0.000000 4.224723 11.402791 9.524478 10.116496 4.404996 5.119184 2.864187 5.111423 5.210385 5.017922 2.458061 3.801756 2.452634 1.405110 6.205929 1.416375 0.000000 4.271924 4.826027 4.185049 3.794477 4.503028 3.259683 5.372707 4.494285 5.515877 2.579457 5.116354 3.886256 6.770808 6.356337 1.474304 7.741976 7.568716 0.000000 5.291383 3.643902 2.764379 2.485803 4.330886 3.330043 5.515321 4.080042 5.088717 3.208168 5.614907 4.648919 6.821986 6.967727 2.548246 7.964088 8.032941 1.420763 0.000000 4.992537 5.013216 5.004235 4.270539 5.885001 4.550178 6.672749 5.916523 6.863619 3.764704 6.259091 4.897614 8.085060 7.392153 2.497245 8.981846 8.681495 1.427558 2.439633 0.000000 6.616514 2.383080 2.385200 1.487257 5.588805 4.610917 6.861069 5.268022 6.140324 4.588572 7.015678 6.035955 8.131201 8.372521 3.819809 9.318151 9.430417 2.444396 1.407569 2.783461 0.000000 6.396329 4.186354 4.800227 3.777598 6.863286 5.560506 7.823362 6.789233 7.670847 5.005041 7.547503 6.241120 9.215595 8.736005 3.806522 10.202204 9.992724 2.477062 2.830217 1.411045 2.415435 0.000000 7.121345 2.777320 3.655155 2.496929 6.756284 5.605015 7.924711 6.533698 7.371695 5.361710 7.896279 6.746070 9.255070 9.191504 4.346920 10.372579 10.349255 2.873970 2.475086 2.450008 1.411779 1.410714 0.000000 3.939320 7.181876 5.658941 6.000534 2.170973 1.111193 2.744874 3.504343 2.697590 2.131639 3.010180 2.843271 3.887531 4.252044 3.206498 4.906118 5.061502 3.897024 4.113214 5.011630 5.297524 6.025678 6.165538 0.000000 4.588836 5.503550 3.896230 4.286136 2.192569 1.101364 3.475404 2.807718 2.719557 2.184108 3.935467 3.503668 4.681344 5.341702 2.785740 5.905490 6.186699 2.907707 2.602054 4.188905 3.734636 4.974561 4.807101 1.771530 0.000000 5.432459 7.546865 5.358923 6.318001 2.204216 3.525198 2.768695 1.104725 2.808337 4.083634 3.787239 4.345684 3.137237 4.799408 4.990438 4.304176 5.022663 5.578626 5.123202 6.995142 6.248396 7.853419 7.547945 4.348598 3.825883 0.000000 5.481335 5.782388 3.610188 4.546755 2.203483 2.828432 3.495585 1.106936 2.738094 3.513718 4.350684 4.376914 4.325036 5.645489 4.117094 5.621008 6.188277 4.286765 3.542671 5.686255 4.547311 6.357742 5.895590 3.812170 2.626699 1.787659 0.000000 4.087423 6.826740 4.899291 5.561136 2.218131 2.806989 2.797521 1.104717 3.509375 2.756577 3.185708 3.145022 3.790264 4.353520 3.410608 4.809863 5.050942 4.084140 3.890533 5.451598 5.146554 6.411122 6.303337 3.829550 3.157631 1.785961 1.794985 0.000000 6.388609 8.055153 5.890330 6.890521 2.215709 3.502171 2.905600 2.750817 1.104378 4.757832 4.317820 5.131510 2.836290 5.306188 5.910611 4.189486 5.265352 6.420890 5.912767 7.805350 6.933340 8.597560 8.228257 3.747186 3.721914 2.575317 3.008504 3.799567 0.000000 5.855916 8.074087 6.159692 6.922643 2.210304 2.810622 2.801943 3.510630 1.105450 4.204233 3.958963 4.621626 3.064087 4.979036 5.403815 4.299162 5.126518 5.957692 5.683518 7.219491 6.726209 8.061551 7.859225 2.527045 3.125861 3.803384 3.785989 4.386352 1.790601 0.000000 6.262809 6.524603 4.501462 5.399631 2.186458 2.703048 3.515926 2.799641 1.105627 4.149969 4.681714 5.005126 4.057624 5.934758 5.074496 5.451304 6.262411 5.255602 4.595696 6.564040 5.465808 7.193602 6.729648 2.980808 2.436559 3.219896 2.549462 3.793247 1.776335 1.791549 0.000000 5.831374 9.771046 7.626025 8.532457 2.786750 4.188755 2.177732 3.445749 2.639053 5.017246 3.439103 4.734214 1.094396 3.908293 6.332690 2.164267 3.435998 7.247987 7.095848 8.611591 8.320140 9.641572 9.529750 4.287926 4.881780 3.016711 4.248919 4.124729 2.141529 2.787423 3.688964 0.000000 2.444269 10.877239 9.296996 9.627780 4.741346 4.842468 3.449726 5.391512 5.941880 4.138523 2.159820 2.646017 3.908486 1.095010 5.015449 3.439626 2.187034 6.483279 7.282703 7.357875 8.674142 8.747611 9.356331 4.823550 5.917283 5.676132 6.396189 4.971320 6.332923 5.908875 6.820324 5.002833 0.000000 2.352750 6.956179 6.098525 5.888467 4.581763 3.525063 4.806403 4.715892 5.945786 2.084879 4.003188 2.530011 6.184535 4.925629 1.101538 6.810910 6.278832 2.187792 3.439033 2.709864 4.590902 4.098911 4.892368 4.026985 3.858324 5.678902 5.008568 4.002692 6.780339 6.278343 6.091442 6.941815 4.763793 0.000000 6.134962 11.960644 9.876765 10.688301 4.753866 5.905305 3.453049 5.390895 4.983703 6.289375 3.920647 5.416710 2.173963 3.428946 7.595951 1.095994 2.181980 8.791477 8.946000 10.051489 10.277554 11.251937 11.373495 5.843486 6.828499 4.938454 6.382228 5.694712 4.620295 4.878565 6.078523 2.483447 4.353182 7.903344 0.000000 4.875280 12.462976 10.602027 11.177382 5.500049 6.176771 3.959250 6.165996 6.271139 5.986244 3.451710 4.671417 3.445742 2.175538 7.112728 2.184545 1.095072 8.515967 9.051745 9.567678 10.454894 10.909381 11.332428 6.071947 7.254900 6.023436 7.253209 6.052200 6.277939 6.135335 7.335379 4.338723 2.532888 7.073933 2.518012 0.000000 5.274633 3.941694 2.394571 2.660196 3.533600 2.853347 4.832395 3.116051 4.231868 3.043427 5.155218 4.438882 6.051350 6.544237 2.820406 7.263428 7.481148 2.199534 1.091204 3.445475 2.155217 3.919237 3.443687 3.783272 2.107029 4.120293 2.472986 3.080593 4.961556 4.958922 3.732681 6.226121 7.000261 3.803748 8.193772 8.532044 0.000000 4.666074 6.085867 6.076192 5.366496 6.346259 4.979114 6.915834 6.490929 7.425801 3.968195 6.286352 4.834105 8.330197 7.270297 2.685333 9.086857 8.621956 2.178645 3.431259 1.096076 3.879492 2.173433 3.439097 5.318504 4.823802 7.556087 6.418048 5.936699 8.385204 7.693058 7.253733 8.968225 7.079536 2.487572 10.176096 9.426460 4.356392 0.000000 7.075915 4.853113 5.775254 4.664373 7.894520 6.546085 8.793635 7.857108 8.710579 5.915028 8.425484 7.060271 10.197206 9.550248 4.670454 11.134772 10.847150 3.463023 3.924672 2.173554 3.413182 1.094524 2.171919 6.933569 5.999073 8.923215 7.448449 7.441332 9.657795 9.051088 8.240784 10.661660 9.472603 4.788325 12.197872 11.724818 5.013541 2.497720 0.000000 8.211821 2.438756 3.981654 2.698851 7.705877 6.595409 8.934047 7.436339 8.211975 6.435677 8.961983 7.833480 10.238893 10.270311 5.439543 11.391823 11.411083 3.966281 3.454111 3.454085 2.173836 2.199123 1.092754 7.133456 5.730661 8.414036 6.709993 7.253718 9.038954 8.704748 7.482977 10.456444 10.447744 5.967992 12.375803 12.404038 4.324489 4.359955 2.538334 0.000000 C19H17NO3 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 0 290.2081999999998 AuxInfo=1/0/N:8,9,17,16,22,20,23,14,13,15,19,6,18,10,21,11,7,12,5,4,1,2,3/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40O1O1O1NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s7;s1s10s11;s7;s11;s10;s13;s14s16;s15;s18;s18;s4s19;s20;s21s22;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5463680 0.1356258 0.1123706 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= 14878 NPrTT= 76779 LenC2= 12734 LenP2D= 40590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1012.74673508225 -1012.11177129355 0.634963788704 -1010.61955427950 1.492217014045 -1013.05730083768 -2.437746558175 -1013.11212036980 -0.054819532126 -1013.07363433882 0.038486030985 -1013.19720907751 -0.123574738694 -1013.25461066665 -0.057401589133 -1013.25627519912 -0.001664532478 -1013.25693723960 -0.000662040480 -1013.25695812457 -0.000020884962 -1013.25696964591 -0.000011521346 -1013.25697249185 -0.000002845939 -1013.25697646338 -0.000003971532 -1013.25697201563 0.000004447748 -1013.25698229948 -0.000010283851 -1013.25698289043 -0.000000590941 -1013.25698292448 -0.000000034050 -1013.25698293054 -0.000000006067 -1013.25698293098 -0.000000000434 -1013.25698293102 -0.000000000039 -1013.25698293105 -0.000000000033 -1013.25698293 22 1.008295873457e+03 -5.935800519639e+03 2.126390283012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 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= 750000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.05D+03 1.91D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 9.57D+02 1.21D+01. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.84D+00 1.12D-01. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.71D-03 4.22D-03. 86 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.88D-07 5.35D-05. 14 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.50D-11 5.31D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 7.49D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.42D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.540 -12.129 242.404 -7.220 0.613 110.639 715.364 -38.784 549.374 -22.420 2.030 183.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6130S 2018-04-14T05:40:27.000+02:00 -18.80744 -18.80715 -18.75376 -14.21767 -9.99015 -9.98404 -9.95390 -9.94567 -9.94441 -9.94233 -9.94193 -9.93847 -9.93367 -9.93343 -9.92879 -9.92518 -9.92418 -9.91811 -9.91742 -9.91641 -9.91589 -9.89675 -9.89542 -1.11632 -0.96096 -0.94728 -0.82715 -0.80449 -0.77142 -0.75515 -0.73493 -0.71232 -0.69537 -0.68055 -0.65380 -0.63985 -0.62982 -0.60343 -0.58263 -0.57048 -0.55500 -0.52861 -0.51540 -0.50325 -0.47511 -0.47280 -0.46796 -0.46393 -0.45257 -0.44018 -0.43037 -0.42824 -0.42442 -0.41291 -0.39770 -0.39650 -0.39079 -0.38654 -0.38199 -0.36384 -0.36131 -0.35631 -0.35280 -0.34710 -0.34368 -0.33837 -0.32891 -0.32827 -0.32271 -0.30668 -0.29472 -0.29230 -0.28458 -0.27530 -0.26565 -0.26337 -0.24515 -0.23911 -0.23518 -0.22595 -0.20803 -0.14488 -0.12041 -0.07650 -0.05805 -0.04990 -0.02837 0.01825 0.04345 0.06767 0.07092 0.08543 0.09130 0.09703 0.10142 0.10172 0.11068 0.11484 0.11953 0.12467 0.12651 0.13419 0.13805 0.14037 0.14840 0.15081 0.15691 0.16135 0.16842 0.17113 0.17679 0.17903 0.18395 0.19516 0.20246 0.20613 0.20903 0.21479 0.22240 0.22695 0.23178 0.23531 0.24182 0.25142 0.25581 0.26575 0.27335 0.27762 0.28468 0.28824 0.29248 0.29969 0.30344 0.30726 0.31412 0.31564 0.32160 0.33168 0.33309 0.33555 0.34143 0.34720 0.35408 0.35698 0.36086 0.36116 0.37062 0.37369 0.37748 0.37926 0.38630 0.39067 0.39500 0.40374 0.40427 0.41224 0.41742 0.42838 0.43768 0.44832 0.45465 0.46754 0.47060 0.47406 0.48103 0.48738 0.49521 0.49994 0.51716 0.51828 0.53025 0.53704 0.54649 0.55369 0.56385 0.56536 0.57797 0.58700 0.59446 0.60372 0.61127 0.61542 0.62994 0.64127 0.65256 0.67182 0.68154 0.68374 0.69904 0.70820 0.71353 0.72455 0.73310 0.75974 0.79104 0.81483 0.82500 0.82902 0.83791 0.86292 0.88087 0.89312 0.91761 0.92031 0.93293 0.93853 0.94554 0.96327 0.97599 0.99172 0.99777 1.01134 1.01246 1.03701 1.06115 1.07627 1.09409 1.10490 1.11154 1.12329 1.14413 1.14898 1.15873 1.17122 1.19504 1.22453 1.22942 1.24261 1.24679 1.29020 1.30183 1.34179 1.36181 1.37918 1.39778 1.45108 1.47123 1.47908 1.55150 1.69991 1.73861 22.27239 22.38033 22.47830 22.52183 22.52826 22.56651 22.57082 22.59144 22.61799 22.63341 22.65433 22.66250 22.67227 22.69064 22.70625 22.71611 22.75399 22.77143 22.78226 31.33807 41.44198 41.54629 41.55702 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.225083 -0.201698 -0.210612 0.021098 0.154022 -0.640970 0.380367 -0.726131 -0.746746 0.387928 0.119661 -0.148865 -0.381981 -0.362634 -0.449310 -0.244311 -0.247537 0.459057 -0.494583 -0.404609 0.348083 -0.202589 -0.371242 0.243676 0.246258 0.227146 0.224158 0.235044 0.218498 0.224250 0.226846 0.234800 0.283694 0.275050 0.231078 0.236989 0.294438 0.254385 0.242449 0.289927 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 O O N C C C C C C C C C C C C C C C C C C C -0.225083 -0.201698 -0.210612 0.021098 0.154022 -0.151036 0.380367 -0.039782 -0.077152 0.387928 0.119661 -0.148865 -0.147181 -0.078940 -0.174261 -0.013233 -0.010548 0.459057 -0.200144 -0.150225 0.348083 0.039859 -0.081315 0.00000 8.01768946e-01 3.09409065e-01 5.57568254e-01 3.78540432e+02 -1.21290004e+01 2.42403762e+02 -7.21971895e+00 6.12803927e-01 1.10639131e+02 -10.7856 -3.2463 -1.3082 -0.0011 -0.0006 0.0003 21.3448 25.4829 40.0561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2204 25.3843 40.0119 52.1131 80.9618 106.3670 108.9985 154.8071 168.9288 172.6491 216.5607 225.2229 252.2586 270.5674 283.1595 297.1478 304.5248 321.5506 346.3369 370.9837 382.9179 396.4424 429.1043 444.7946 463.4696 473.4393 498.1570 526.4394 534.2778 551.8805 559.9815 634.7684 649.9124 660.9633 690.1170 692.8650 702.0680 713.9050 758.3297 772.1898 778.1522 796.8081 820.6981 851.4042 887.9151 894.8355 915.2597 927.3517 937.3910 949.8830 952.4059 961.3727 974.3600 978.3217 988.4327 1001.1428 1005.7539 1012.1161 1038.1499 1078.9929 1084.5006 1087.6726 1102.1549 1135.6752 1142.6442 1177.1240 1177.8970 1198.5419 1210.1549 1213.9368 1229.2996 1256.3261 1274.0869 1286.6974 1294.6424 1320.5930 1362.6191 1372.5639 1379.2294 1380.2004 1395.6239 1399.3957 1434.4293 1436.9523 1461.3333 1464.7042 1467.2781 1473.6353 1478.3209 1488.4098 1491.7988 1534.0911 1575.1222 1575.8731 1609.8529 1612.1170 1648.1331 2960.0128 2971.6237 2980.6061 3066.6643 3071.7522 3077.2710 3079.2519 3079.6724 3082.9804 3130.1391 3138.8887 3145.3227 3156.4073 3162.0325 3168.0812 3188.9722 3198.4267 5.2341 6.2047 5.9533 11.0776 4.8927 4.7178 4.4692 3.9069 4.2990 5.0771 3.3564 1.5717 3.6476 1.3057 2.2935 3.8247 2.5957 2.5139 4.7000 2.8751 6.0986 4.1037 3.2771 3.6621 4.4442 4.8675 7.1554 3.6125 3.6470 3.3310 5.5996 5.5911 5.0473 7.4245 2.5690 3.9761 4.9206 4.2061 7.9478 1.8073 4.1917 2.2327 1.5813 2.7470 4.0436 1.4388 1.4819 1.9986 1.4297 1.5100 1.5367 2.0387 3.1491 1.4360 5.7727 1.3619 1.3501 1.3714 2.3919 2.6091 1.7287 1.9715 1.6696 1.7324 2.9427 1.0949 1.1804 1.8175 3.4133 2.7182 3.0962 2.1073 1.7992 1.6277 1.7731 1.6974 2.5903 11.3649 6.3206 1.2636 2.7933 1.2580 2.8235 2.3409 1.0667 1.2465 1.6415 1.2929 1.9463 1.1503 1.0605 10.6120 6.4287 6.8472 6.2873 6.8903 8.4877 1.0683 1.0360 1.0358 1.0990 1.0947 1.0954 1.0974 1.0901 1.0995 1.0857 1.0888 1.0892 1.0940 1.0939 1.1003 1.0961 1.0916 0.0014 0.0024 0.0056 0.0177 0.0189 0.0314 0.0313 0.0552 0.0723 0.0892 0.0927 0.0470 0.1368 0.0563 0.1083 0.1990 0.1418 0.1531 0.3322 0.2331 0.5269 0.3800 0.3555 0.4269 0.5625 0.6428 1.0462 0.5899 0.6134 0.5977 1.0346 1.3273 1.2561 1.9110 0.7209 1.1246 1.4290 1.2630 2.6929 0.6349 1.4954 0.8352 0.6275 1.1732 1.8783 0.6788 0.7314 1.0126 0.7402 0.8027 0.8212 1.1102 1.7615 0.8098 3.3229 0.8042 0.8046 0.8277 1.5188 1.7897 1.1979 1.3742 1.1950 1.3164 2.2637 0.8939 0.9650 1.5383 2.9452 2.3601 2.7567 1.9597 1.7208 1.5877 1.7510 1.7441 2.8336 12.6149 7.0840 1.4182 3.2056 1.4514 3.4229 2.8478 1.3421 1.5756 2.0822 1.6542 2.5061 1.5014 1.3906 14.7146 9.3972 10.0186 9.6004 10.5507 13.5839 5.5148 5.3901 5.4216 6.0894 6.0857 6.1118 6.1308 6.0917 6.1573 6.2674 6.3204 6.3486 6.4215 6.4443 6.5067 6.5678 6.5795 1.2419 2.9153 1.2299 0.9409 0.2072 1.8648 1.4290 0.3555 0.9007 0.4706 0.7226 0.5519 0.6203 1.0181 1.5147 0.9220 1.0575 1.0259 8.1406 0.0161 1.6197 1.6816 2.5684 1.2639 2.7374 1.9882 9.5757 1.9048 6.1502 11.7730 16.0363 3.9319 3.2823 7.5857 14.6708 22.9599 7.4634 28.1638 12.2830 45.7062 4.1039 19.2532 29.4066 0.7100 13.8738 0.8820 4.3106 4.9171 1.5495 21.8603 9.3210 3.0684 53.3951 6.2588 1.3951 1.4062 0.6835 1.1773 11.4426 16.5912 17.2995 18.2909 19.8376 29.1413 2.7935 8.5298 14.2216 1.0046 116.5866 131.8957 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