Gaussian 09 GINC-KIMIK2022 CBGUSER 000189296 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:18,11,22,21,20,19,17,13,15,14,10,16,6,5,12,7,8,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3CC3C3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s2s4;s6s8;s5;s8;s6;s9s13;s7;s12;s15s16;s11;s12;s16;s19;s20s21;s4;s9;s10;s11;s11;s13;s14;s15;s17;s18;s18;s18;s1;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16471.inp" -scrdir="/scratch/" chk=000189296.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189296 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 12 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 1 15.9949146 15.9949146 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 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 0 0 0 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 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 R43 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 4 35 9 37 4 5 6 9 23 7 11 10 13 8 15 10 12 14 24 25 18 26 27 16 19 14 28 29 17 30 17 20 31 32 33 34 21 36 22 38 22 39 40 1.443 0.9807 1.4399 0.9824 1.5117 1.3934 1.427 1.5542 1.1192 1.4328 1.5088 1.385 1.4702 1.4144 1.4482 1.4165 1.4591 1.4978 1.1194 1.0914 1.5287 1.1103 1.1143 1.4142 1.4213 1.3366 1.0917 1.0907 1.3566 1.0929 1.4457 1.4211 1.0894 1.097 1.0957 1.097 1.3808 1.0915 1.3804 1.0889 1.4148 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 4 4 5 1 1 1 3 3 9 3 3 7 3 3 10 5 5 8 7 7 10 2 2 2 4 4 14 6 6 8 5 5 5 18 18 26 8 8 16 6 6 14 9 9 13 7 7 17 12 12 17 15 15 16 11 11 11 32 32 33 12 12 21 16 16 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 35 37 5 6 6 3 9 23 9 23 23 7 11 11 10 13 13 8 15 15 10 12 12 4 14 24 14 24 24 8 25 25 18 26 27 26 27 27 16 19 19 14 28 28 13 29 29 17 30 30 17 20 20 16 31 31 32 33 34 33 34 34 21 36 36 22 38 38 22 39 39 21 40 40 110.7645 109.7086 121.1766 119.2168 119.5754 111.3873 105.168 102.7954 115.7669 110.8864 109.9227 119.9032 121.3043 118.7622 120.267 120.2894 119.3745 119.9694 121.3956 118.6348 118.9225 119.9606 121.1096 108.8786 105.1496 108.0542 114.9269 109.573 109.9738 121.0375 120.0202 118.9409 110.3249 110.7618 111.5507 110.0565 109.5819 104.416 119.4039 121.9888 118.6073 122.2147 116.3287 121.427 121.3727 114.88 123.7431 121.7094 117.8026 120.4873 119.4043 119.831 120.7645 120.8851 121.2123 117.9024 111.4289 111.0699 111.7222 107.5056 107.0918 107.8069 120.8812 119.0508 120.0679 120.3818 119.0769 120.5414 120.2433 120.5139 119.2427 120.0552 120.6529 119.2918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 35 35 35 37 37 37 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 23 23 23 3 3 11 11 3 3 3 7 7 7 3 3 13 13 3 3 10 10 5 5 15 15 5 5 8 8 7 7 12 12 7 7 10 10 2 2 4 4 24 24 5 5 5 26 26 26 27 27 27 8 8 19 19 8 8 16 16 6 6 28 28 7 7 30 30 12 12 20 20 12 12 17 17 12 12 36 36 16 16 38 38 19 19 39 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 13 13 13 13 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 9 23 4 14 24 1 9 23 1 9 23 7 11 7 11 10 13 10 13 2 14 24 2 14 24 2 14 24 8 15 8 15 18 26 27 18 26 27 8 25 8 25 14 28 14 28 10 12 10 12 17 30 17 30 6 25 6 25 16 19 16 19 13 29 13 29 13 29 32 33 34 32 33 34 32 33 34 17 20 17 20 21 36 21 36 9 29 9 29 16 31 16 31 15 31 15 31 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 43.7384 -82.4103 162.5269 61.3069 -175.0481 -57.6306 49.3408 169.4118 -64.4892 -132.6972 -12.6262 113.4728 -175.5128 6.5157 6.5324 -171.4391 176.3144 -6.7273 -5.6904 171.2679 -91.7407 150.6463 26.2422 144.8643 27.2512 -97.1528 18.2781 -99.335 136.261 -2.9219 176.9026 175.101 -5.0745 93.3179 -144.5728 -28.725 -84.6762 37.4331 153.2809 1.1133 -179.3245 -175.8727 3.6895 11.5214 -166.5227 -171.4932 10.4626 -1.6194 179.3493 178.5513 -0.4799 -179.6264 0.069 0.2004 179.8957 2.5089 -177.0579 -178.4713 1.9618 0.4978 -179.4532 -178.5118 1.5372 -144.0442 36.6744 -24.3427 156.3758 99.8501 -79.4313 -60.9011 179.2645 58.8494 176.5748 56.7403 -63.6747 62.2961 -57.5383 -177.9534 -0.2258 179.9159 179.7269 -0.1315 -179.9544 0.0373 0.0942 -179.914 5.1426 -175.6413 -176.9117 2.3043 0.0717 179.9584 -179.6155 0.2712 -0.0558 -179.9461 179.8012 -0.0891 0.0805 -179.9238 -179.7759 0.2198 -0.0038 179.9876 -179.9954 -0.0041 0.0114 -179.9936 -179.9843 0.0108 -0.0501 179.9548 179.9585 -0.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 14196 NPrTT= 72906 LenC2= 12507 LenP2D= 40309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00386 0.00812 0.00964 0.01151 0.01268 0.01379 0.01538 0.01581 0.01608 0.01617 0.01686 0.01710 0.01751 0.01887 0.01917 0.01968 0.01976 0.02004 0.02014 0.02075 0.02082 0.02111 0.02147 0.02155 0.02177 0.02225 0.02304 0.02545 0.03900 0.04376 0.04700 0.05450 0.05465 0.05551 0.05644 0.06153 0.07662 0.08226 0.09239 0.12159 0.13134 0.15179 0.15805 0.15972 0.15991 0.15999 0.16000 0.16000 0.16000 0.16007 0.16009 0.16013 0.16093 0.16140 0.16553 0.17273 0.20601 0.21246 0.21975 0.22366 0.22457 0.22676 0.23461 0.23953 0.24485 0.24639 0.24758 0.24962 0.25075 0.26257 0.28177 0.29508 0.31402 0.31559 0.31645 0.31856 0.31990 0.32549 0.33178 0.34001 0.34109 0.34181 0.34461 0.34609 0.34635 0.34657 0.34738 0.34857 0.34918 0.34937 0.34956 0.35074 0.35683 0.36254 0.36960 0.37779 0.39174 0.39397 0.39838 0.40352 0.40824 0.41731 0.42265 0.42976 0.44211 0.46725 0.47295 0.48087 0.50719 0.51087 0.51728 0.54927 0.58448 RFO step: Lambda=-9.58373981D-08. 1 2 0.00048434 0.00000017 0.00000156 0.00000156 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.82068 1.87654 2.76639 1.87803 2.90507 2.67176 2.73628 2.92632 2.09171 2.74341 2.89008 2.65097 2.78586 2.72683 2.73576 2.68601 2.77187 2.84078 2.11718 2.06836 2.93920 2.09076 2.07683 2.72448 2.70214 2.57092 2.07229 2.06812 2.61268 2.06515 2.72583 2.70134 2.07215 2.08866 2.08893 2.08739 2.64878 2.06759 2.64384 2.07216 2.69289 2.07030 2.06991 1.88076 1.86088 2.15793 2.03632 2.08379 2.01145 1.83536 1.79357 1.99254 1.93173 1.88434 2.08528 2.12426 2.07061 2.09544 2.10550 2.08018 2.10472 2.11358 2.06484 2.05776 2.09711 2.12802 1.91608 1.91341 1.90762 1.98028 1.85884 1.88568 2.13053 2.05520 2.09745 1.94503 1.93386 1.92161 1.90704 1.89578 1.85811 2.08040 2.14647 2.05631 2.13302 2.04585 2.10431 2.07756 2.05096 2.15057 2.12527 2.08205 2.07583 2.08074 2.09400 2.10843 2.11785 2.09856 2.06675 1.93240 1.92510 1.95501 1.88257 1.87727 1.88911 2.11910 2.09624 2.06782 2.10976 2.07234 2.10108 2.10155 2.09101 2.09062 2.08563 2.10278 2.09478 0.89584 -1.31428 2.99854 0.86881 3.05529 -1.16408 0.70189 2.82947 -1.32350 -2.54954 -0.42196 1.70825 -3.11408 0.11232 0.14017 -2.91661 -3.13725 -0.06517 -0.10059 2.97149 -1.17206 2.96357 0.89130 2.88944 0.74188 -1.33039 0.73342 -1.41414 2.79678 -0.07317 3.07939 2.98623 -0.14440 1.74818 -2.40749 -0.35664 -1.30929 0.81822 2.86907 -0.01089 3.12593 -3.08397 0.05284 0.24890 -2.88914 -2.96160 0.18354 -0.03556 3.13215 3.09537 -0.02011 -3.14029 -0.00766 0.01202 -3.13853 0.07763 -3.05907 -3.09057 0.05592 0.01784 -3.11797 -3.09656 0.05081 -2.74579 0.48972 -0.59676 2.63874 1.46000 -1.58768 -1.06130 3.13946 1.03407 3.07892 0.99650 -1.10889 1.05861 -1.02381 -3.12920 -0.00698 3.13998 3.12914 -0.00710 -3.13970 0.00839 0.00760 -3.12750 0.10553 -3.13564 -3.03973 0.00229 -0.00130 3.13486 -3.13396 0.00219 -0.00124 -3.13750 3.13495 -0.00131 0.00176 -3.14064 -3.13439 0.00640 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0.00018 0.00000 -0.00015 -0.00018 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00004 -0.00007 -0.00005 -0.00008 0.00007 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00008 -0.00003 -0.00002 -0.00004 -0.00004 -0.00007 -0.00003 -0.00001 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 0.00029 0.00025 -0.00015 0.00015 -0.00001 -0.00007 0.00014 0.00021 -0.00003 -0.00018 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00005 -0.00005 -0.00004 0.00001 0.00003 -0.00005 -0.00002 -0.00012 0.00023 0.00011 -0.00016 0.00004 -0.00006 0.00002 0.00003 -0.00005 0.00003 0.00010 -0.00007 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00012 -0.00011 0.00014 -0.00009 -0.00004 0.00004 0.00007 -0.00011 -0.00003 -0.00002 0.00005 0.00000 -0.00007 0.00007 -0.00005 -0.00006 -0.00006 0.00004 0.00005 0.00008 0.00004 0.00001 -0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00104 0.00102 0.00092 0.00039 0.00063 0.00035 0.00020 0.00031 0.00011 0.00010 0.00020 0.00000 -0.00012 -0.00012 -0.00002 -0.00002 0.00020 0.00035 0.00009 0.00024 -0.00061 -0.00070 -0.00071 -0.00060 -0.00069 -0.00070 -0.00032 -0.00041 -0.00043 -0.00013 -0.00031 -0.00013 -0.00031 -0.00043 -0.00032 -0.00038 -0.00043 -0.00032 -0.00038 -0.00001 -0.00003 -0.00016 -0.00018 -0.00043 -0.00051 -0.00028 -0.00036 0.00021 0.00008 0.00038 0.00025 0.00006 -0.00003 -0.00011 -0.00020 -0.00014 -0.00012 -0.00001 0.00001 -0.00022 -0.00023 -0.00035 -0.00037 0.00051 0.00034 0.00059 0.00042 0.00076 0.00059 0.00019 0.00021 0.00019 0.00017 0.00019 0.00016 0.00020 0.00022 0.00020 0.00004 0.00006 0.00006 0.00007 -0.00003 -0.00007 -0.00004 -0.00009 -0.00012 0.00006 -0.00004 0.00014 -0.00006 -0.00006 0.00003 0.00003 0.00010 0.00009 0.00009 0.00008 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00007 0.00007 2.82008 1.87650 2.76660 1.87801 2.90525 2.67176 2.73613 2.92614 2.09172 2.74341 2.89008 2.65096 2.78580 2.72685 2.73571 2.68594 2.77183 2.84069 2.11725 2.06835 2.93917 2.09078 2.07683 2.72450 2.70209 2.57089 2.07227 2.06811 2.61267 2.06513 2.72575 2.70132 2.07213 2.08862 2.08889 2.08732 2.64875 2.06758 2.64380 2.07214 2.69282 2.07029 2.06989 1.88105 1.86113 2.15778 2.03646 2.08378 2.01138 1.83550 1.79378 1.99251 1.93155 1.88431 2.08528 2.12427 2.07060 2.09547 2.10552 2.08014 2.10472 2.11363 2.06479 2.05772 2.09712 2.12805 1.91603 1.91339 1.90750 1.98051 1.85896 1.88552 2.13056 2.05515 2.09747 1.94506 1.93381 1.92164 1.90714 1.89571 1.85807 2.08042 2.14648 2.05628 2.13301 2.04596 2.10420 2.07770 2.05088 2.15053 2.12532 2.08211 2.07572 2.08071 2.09398 2.10848 2.11786 2.09849 2.06682 1.93235 1.92504 1.95496 1.88261 1.87732 1.88920 2.11914 2.09626 2.06777 2.10979 2.07231 2.10109 2.10154 2.09098 2.09066 2.08562 2.10277 2.09479 0.89688 -1.31327 2.99946 0.86920 3.05592 -1.16373 0.70210 2.82978 -1.32340 -2.54944 -0.42176 1.70825 -3.11420 0.11220 0.14015 -2.91664 -3.13704 -0.06482 -0.10050 2.97173 -1.17266 2.96287 0.89059 2.88884 0.74118 -1.33110 0.73310 -1.41455 2.79636 -0.07330 3.07908 2.98610 -0.14471 1.74775 -2.40781 -0.35702 -1.30972 0.81790 2.86868 -0.01090 3.12590 -3.08413 0.05266 0.24848 -2.88965 -2.96188 0.18318 -0.03535 3.13223 3.09575 -0.01985 -3.14024 -0.00769 0.01190 -3.13874 0.07749 -3.05919 -3.09058 0.05593 0.01762 -3.11821 -3.09691 0.05045 -2.74528 0.49005 -0.59617 2.63916 1.46076 -1.58709 -1.06111 3.13968 1.03425 3.07908 0.99669 -1.10873 1.05881 -1.02358 -3.12901 -0.00693 3.14003 3.12919 -0.00703 -3.13973 0.00832 0.00756 -3.12758 0.10541 -3.13558 -3.03977 0.00243 -0.00136 3.13480 -3.13394 0.00222 -0.00114 -3.13740 3.13503 -0.00123 0.00172 -3.14066 -3.13442 0.00639 -0.00269 3.14149 3.13255 -0.00645 0.00332 -3.14135 -3.13747 0.00105 -0.00289 -3.14142 3.13612 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000014 0.002394 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165171e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 4 35 9 37 4 5 6 9 23 7 11 10 13 8 15 10 12 14 24 25 18 26 27 16 19 14 28 29 17 30 17 20 31 32 33 34 21 36 22 38 22 39 40 1.4926 0.993 1.4639 0.9938 1.5373 1.4138 1.448 1.5485 1.1069 1.4518 1.5294 1.4028 1.4742 1.443 1.4477 1.4214 1.4668 1.5033 1.1204 1.0945 1.5554 1.1064 1.099 1.4417 1.4299 1.3605 1.0966 1.0944 1.3826 1.0928 1.4424 1.4295 1.0965 1.1053 1.1054 1.1046 1.4017 1.0941 1.3991 1.0965 1.425 1.0956 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 9 4 4 5 1 1 1 3 3 9 3 3 7 3 3 10 5 5 8 7 7 10 2 2 2 4 4 14 6 6 8 5 5 5 18 18 26 8 8 16 6 6 14 9 9 13 7 7 17 12 12 17 15 15 16 11 11 11 32 32 33 12 12 21 16 16 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 35 37 5 6 6 3 9 23 9 23 23 7 11 11 10 13 13 8 15 15 10 12 12 4 14 24 14 24 24 8 25 25 18 26 27 26 27 27 16 19 19 14 28 28 13 29 29 17 30 30 17 20 20 16 31 31 32 33 34 33 34 34 21 36 36 22 38 38 22 39 39 21 40 40 107.7595 106.6204 123.6402 116.6723 119.3923 115.2478 105.1585 102.7639 114.164 110.6802 107.9647 119.4777 121.7113 118.6371 120.0601 120.6364 119.1854 120.5914 121.0992 118.3065 117.9008 120.1553 121.9263 109.7834 109.6304 109.2986 113.4617 106.5039 108.0413 122.0701 117.7545 120.1748 111.4418 110.8022 110.1002 109.2654 108.6199 106.4618 119.1979 122.9836 117.8177 122.2133 117.2184 120.568 119.0355 117.5116 123.2185 121.7692 119.2925 118.9364 119.2177 119.9774 120.8042 121.3441 120.2388 118.4163 110.7185 110.3004 112.0139 107.8632 107.5594 108.2382 121.4156 120.1059 118.4775 120.8803 118.7365 120.3832 120.4097 119.8062 119.784 119.4977 120.4802 120.0219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 35 35 35 37 37 37 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 23 23 23 3 3 11 11 3 3 3 7 7 7 3 3 13 13 3 3 10 10 5 5 15 15 5 5 8 8 7 7 12 12 7 7 10 10 2 2 4 4 24 24 5 5 5 26 26 26 27 27 27 8 8 19 19 8 8 16 16 6 6 28 28 7 7 30 30 12 12 20 20 12 12 17 17 12 12 36 36 16 16 38 38 19 19 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 4 4 4 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 13 13 13 13 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 9 23 4 14 24 1 9 23 1 9 23 7 11 7 11 10 13 10 13 2 14 24 2 14 24 2 14 24 8 15 8 15 18 26 27 18 26 27 8 25 8 25 14 28 14 28 10 12 10 12 17 30 17 30 6 25 6 25 16 19 16 19 13 29 13 29 13 29 32 33 34 32 33 34 32 33 34 17 20 17 20 21 36 21 36 9 29 9 29 16 31 16 31 15 31 15 31 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 51.3281 -75.3029 171.8038 49.7791 175.055 -66.6971 40.2155 162.1166 -75.8312 -146.0778 -24.1766 97.8756 -178.4237 6.4354 8.0313 -167.1095 -179.7511 -3.7339 -5.7634 170.2538 -67.1539 169.8 51.0679 165.5524 42.5063 -76.2258 42.0221 -81.024 160.2439 -4.1923 176.4359 171.0982 -8.2736 100.1633 -137.9391 -20.4341 -75.0171 46.8805 164.3855 -0.6237 179.1023 -176.6986 3.0275 14.2611 -165.5357 -169.6873 10.5159 -2.0374 179.459 177.3516 -1.152 -179.9256 -0.4389 0.6886 -179.8246 4.4478 -175.2718 -177.0767 3.2037 1.0222 -178.6467 -177.4196 2.9115 -157.3222 28.0587 -34.192 151.1889 83.6518 -90.9673 -60.8083 179.8781 59.2477 176.4091 57.0954 -63.535 60.6538 -58.6598 -179.2902 -0.3997 179.9074 179.2863 -0.4066 -179.8913 0.4808 0.4355 -179.1924 6.0464 -179.6592 -174.1634 0.131 -0.0744 179.6141 -179.5629 0.1256 -0.0711 -179.7652 179.6192 -0.0749 0.1006 -179.9454 -179.5874 0.3666 -0.1532 179.996 179.4805 -0.3703 0.1917 -179.9845 -179.7616 0.0622 -0.1681 -179.9927 179.6827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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5.319346 1.120365 4.457278 4.847950 6.673307 2.927867 2.135009 6.461335 7.681522 7.556868 5.971379 7.273457 9.005040 8.639507 9.431744 3.044296 0.000000 5.888127 6.184297 3.448829 4.685077 3.939982 2.143826 3.454273 2.186834 4.834565 1.094526 5.453702 2.764078 2.651276 3.996918 4.660883 4.192677 4.943756 6.034124 2.672811 5.162050 4.018545 5.102563 5.192786 5.014366 0.000000 3.604012 6.287472 3.386457 3.967549 2.182862 4.621496 2.783144 4.202939 5.406237 4.916732 1.106381 5.198679 5.913015 6.239946 2.687535 5.112229 4.002248 2.186039 6.577656 6.428666 7.619790 7.561142 4.253832 5.491984 6.003401 0.000000 2.092342 4.716530 2.684963 2.600668 2.168417 4.124806 3.463573 4.677604 4.078080 4.898135 1.099010 5.968871 5.112037 5.108397 3.987235 6.248659 5.369401 2.172214 7.217757 7.651484 8.434850 8.631113 2.727122 4.331038 5.969178 1.766644 0.000000 5.358771 4.544610 3.495710 3.974254 4.648769 2.203343 4.891976 4.093154 3.478353 2.679041 5.995315 5.061502 1.096610 2.137965 6.306512 6.437933 6.939657 6.561565 5.044456 7.510933 6.346621 7.480860 4.341630 3.888747 2.389762 6.805072 6.121794 0.000000 4.630663 2.595049 4.042965 3.502672 5.452667 3.495394 6.262716 5.931899 2.231023 4.638379 6.414695 7.161662 2.163318 1.094401 7.697393 8.428864 8.629554 7.075017 7.383416 9.647494 8.733688 9.788405 3.763355 2.767964 4.723231 7.305979 6.096812 2.517880 0.000000 5.302624 7.707539 4.151665 5.251100 2.747608 4.932955 2.199601 3.472027 6.616949 4.648343 2.550817 3.959154 6.386548 7.086859 1.092829 3.445736 2.137252 2.905494 5.387349 4.633212 6.190918 5.880848 5.540348 6.722460 5.612919 2.012464 3.579772 7.047078 8.175892 0.000000 7.538846 9.717266 5.919893 7.275939 4.677807 6.209422 3.466705 3.958000 8.472652 5.377951 4.939453 3.472574 7.651870 8.634849 2.154265 2.188246 1.096536 5.103000 4.644943 2.709145 4.896512 4.103939 7.627850 8.516697 6.025092 4.447538 5.991672 8.033569 9.689981 2.463560 0.000000 3.979049 5.594950 3.358459 3.594308 2.817245 4.389196 3.662826 4.680065 5.049316 4.925208 2.203886 5.820616 5.307105 5.561390 4.098143 6.071680 5.292612 1.105271 7.003234 7.391600 8.148918 8.325059 3.048218 5.734803 5.872830 3.107639 2.524991 6.079089 6.470468 3.838953 5.895131 0.000000 4.463974 6.675032 4.434279 4.634688 3.506083 5.661558 4.232346 5.541723 6.171243 6.097185 2.198653 6.540549 6.738639 6.942608 4.140873 6.444323 5.333022 1.105412 7.878041 7.702273 8.909709 8.836881 4.278813 6.652416 7.128865 2.509432 2.505873 7.586207 7.900030 3.434716 5.655370 1.786928 0.000000 4.970760 6.987164 3.941861 4.691523 2.824437 4.848764 3.006081 4.179378 6.184513 4.922855 2.219736 4.995105 6.074604 6.617398 2.823289 4.859296 3.866434 1.104599 6.308430 6.080536 7.266341 7.172703 4.473826 6.673241 5.883924 2.576013 3.106463 6.752586 7.622133 2.427361 4.286175 1.782815 1.790633 0.000000 0.993020 3.401193 2.681968 2.029355 3.116435 3.814582 4.363223 5.115614 2.693169 4.869790 3.156143 6.477708 4.382203 4.009884 5.273059 7.087512 6.535775 4.492719 7.469788 8.472941 8.770827 9.224903 2.870999 2.385864 5.782652 3.553555 2.434278 5.458452 4.883138 5.183468 7.311596 4.605172 4.937009 5.312055 0.000000 7.589823 8.153147 5.132054 6.517537 5.215979 4.020278 4.223605 2.791737 6.768921 2.684204 6.662711 2.193455 4.635498 5.970827 4.963279 3.459197 4.674364 7.168296 1.094123 3.917131 2.150414 3.434158 7.041759 6.829394 1.998216 6.979496 7.373058 4.235906 6.648327 6.045182 5.615958 7.186977 8.242694 6.752342 7.370436 0.000000 2.417529 0.993812 4.033975 2.530098 5.070548 4.727023 6.420413 6.874722 1.990719 6.117270 5.180869 8.328817 4.393907 3.267293 7.573264 9.212268 8.843885 5.937948 9.087142 10.613138 10.481463 11.186550 2.611292 2.390833 6.775003 5.965331 4.323574 5.360228 3.562352 7.572185 9.720782 5.486396 6.334917 6.877913 2.979904 8.703439 0.000000 9.346057 11.156155 7.336596 8.836443 6.367349 7.157873 4.940561 4.687046 9.797271 5.965508 7.024702 3.471645 8.442183 9.630540 4.088216 2.180157 2.709623 7.201743 3.919888 1.096540 3.439537 2.170631 9.252928 9.806227 6.202677 6.685817 8.071703 8.524165 10.592974 4.764964 2.458112 7.806316 7.897322 6.327070 9.060826 5.013655 11.330810 0.000000 9.846768 10.608375 7.411450 8.868501 7.220093 6.431037 5.966739 4.709178 9.210381 5.048161 8.525019 3.457956 7.101298 8.437229 6.202312 3.929989 5.372390 8.906707 2.165997 3.430456 1.095557 2.186753 9.374154 9.218069 4.461019 8.643003 9.373160 6.643341 9.088474 7.270289 5.974776 9.063250 9.916171 8.270416 9.567318 2.467965 11.127349 4.344258 0.000000 10.600684 11.921705 8.310908 9.845959 7.691819 7.696493 6.258166 5.430046 10.508429 6.319113 8.693395 3.963644 8.700152 10.009441 5.895019 3.455387 4.665571 8.943586 3.442346 2.170674 2.189151 1.095351 10.315284 10.499559 6.112002 8.549814 9.681805 8.474748 10.820538 6.798651 4.804567 9.339400 9.798055 8.122403 10.292795 4.330627 12.278771 2.509278 2.517251 0.000000 0.5862419 0.1697013 0.1363253 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= 249 249 249 249 249 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 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= 14196 NPrTT= 72906 LenC2= 12458 LenP2D= 40039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.37D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 247 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.805841945842 -921.917000652764 -0.111158706922 -922.124302096913 -0.207301444149 -922.139326485519 -0.015024388606 -922.146323496325 -0.006997010806 -922.147431760717 -0.001108264393 -922.147481267791 -0.000049507074 -922.147490069217 -0.000008801425 -922.147824441285 -0.000334372068 -922.147824712644 -0.000000271360 -922.147824715210 -0.000000002566 -922.147825048634 -0.000000333424 -922.147825058560 -0.000000009927 -922.147825059673 -0.000000001113 -922.147825059805 -0.000000000132 -922.147825059816 -0.000000000011 -922.147825060 16 9.184552655770e+02 -5.549724192832e+03 2.007720410119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05111196e-01 -1.30512783e-01 5.50751496e-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 6 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 1 -0.017026901 -0.023326420 0.016330250 -0.020279776 0.003204234 -0.011577243 -0.001044997 0.004827137 -0.002289290 -0.001377169 0.007276917 -0.004863647 0.001871374 -0.008130825 0.007249194 -0.008500086 0.010626964 -0.000759787 0.001595479 -0.011611441 0.000756239 0.007959901 0.013147871 -0.000851740 0.005056298 0.002359581 -0.007751575 0.011659107 -0.000799434 -0.000946930 -0.009668228 -0.009003525 0.014753305 -0.010123264 0.008752469 -0.001330063 0.020857934 0.000312168 -0.001887747 -0.018185984 0.001111413 0.002316666 -0.023177337 -0.005078490 -0.000994648 0.005239685 -0.014851743 0.001703661 0.020328517 0.005980286 -0.000098790 0.000945925 -0.005158753 -0.006490084 -0.012083798 0.001905891 -0.000705901 -0.002160940 -0.009597480 0.000994735 0.009817603 0.007065288 -0.000431522 0.010829757 0.007292005 -0.000414862 0.001612332 0.009667983 0.003310910 0.006920635 -0.002522156 -0.000874741 -0.003534512 0.002263638 -0.000957120 -0.001562136 0.001132729 -0.002888997 0.007650541 0.002420955 -0.005304529 0.000366094 0.003547980 -0.000917104 -0.000443791 0.004037096 0.000455140 0.003011695 -0.000715112 -0.000424428 0.002454463 -0.004026446 0.000684658 -0.003412662 0.003257857 -0.002990459 -0.002320582 -0.006033905 0.000051426 0.005138925 -0.000144823 -0.002396087 0.004578510 0.003821180 0.005604455 0.002078067 0.002466863 0.000065428 -0.003662981 -0.005836492 0.003591753 0.002711895 -0.004151146 0.000550312 0.001281351 0.004498481 -0.000439403 0.004599056 0.000011205 0.000168565 0.023326420 0.007406425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.161439449384 -922.161467470982 -0.000028021598 -922.161466570268 0.000000900714 -922.161467911739 -0.000001341470 -922.161467919437 -0.000000007699 -922.161467936634 -0.000000017196 -922.161467937589 -0.000000000955 -922.161467937650 -0.000000000061 -922.161467937668 -0.000000000019 -922.161467938 9 9.174689071452e+02 -5.507684675665e+03 1.987178846492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O 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0.92494 0.92976 0.77877 0.29786 0.23498 0.25695 1.17421 0.81417 0.71449 0.72485 0.95894 0.85614 0.87334 0.23350 0.12855 0.11041 1.17433 0.81372 0.74900 0.49124 0.91009 0.91770 0.77735 -0.07647 -0.09713 0.21827 1.17437 0.81398 0.75086 0.55448 0.93236 0.89543 0.79063 0.08918 0.15943 0.24264 1.17441 0.81406 0.75381 0.53878 0.93921 0.88483 0.76900 0.05740 0.12503 0.19113 1.17435 0.81393 0.74899 0.56757 0.93061 0.93119 0.76007 0.10146 0.16175 0.25144 1.17435 0.81380 0.75470 0.45425 0.92335 0.91527 0.77067 -0.17751 -0.27188 0.19686 1.17436 0.81394 0.74866 0.57682 0.94026 0.91643 0.76096 0.23547 0.11655 0.25077 1.17427 0.81434 0.72513 0.69317 0.92594 0.90841 0.86258 0.23872 0.21933 0.13923 1.17436 0.81399 0.75088 0.54652 0.93058 0.92538 0.76237 0.05238 0.13935 0.24697 1.17438 0.81398 0.75205 0.56018 0.91697 0.93673 0.76036 0.09077 0.18623 0.25139 1.17441 0.81409 0.75303 0.53903 0.91938 0.93010 0.75567 0.01502 0.11741 0.24437 1.17441 0.81413 0.75385 0.54026 0.93931 0.91235 0.75512 0.14581 -0.02562 0.24043 0.51081 0.21721 0.50961 0.28987 0.51884 0.25091 0.51578 0.27889 0.50994 0.19183 0.51607 0.23917 0.51064 0.23357 0.51839 0.23547 0.51598 0.24998 0.51062 0.26586 0.51128 0.26839 0.51213 0.25211 0.48524 0.17496 0.51958 0.25756 0.48130 0.16003 0.51634 0.24096 0.51606 0.25569 0.51597 0.25394 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 C 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 H -0.442290 -0.442337 0.026651 -0.272137 0.181347 0.433790 0.285007 0.299945 -0.137081 -0.775234 -0.588604 0.121891 -0.403377 -0.247665 -0.441360 0.446152 -0.534233 -0.701107 -0.342769 -0.443035 -0.262493 -0.250052 0.271983 0.200514 0.230253 0.205338 0.298228 0.244761 0.255786 0.246141 0.234038 0.223512 0.220327 0.235757 0.339791 0.222863 0.358666 0.242694 0.228253 0.230085 0.00000 9.01081114e-01 -1.75692607e-01 4.95065197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2903 -0.4466 1.2583 2.6511 -131.8724 -117.7264 -130.9719 4.0731 -5.6459 -2.5861 -5.0155 9.1305 -4.1150 4.0731 -5.6459 -2.5861 198.3353 26.3700 16.1270 43.6721 -21.7519 35.7347 -17.1627 -0.3986 -4.9332 -8.0154 -7618.3163 -2195.0036 -325.0207 256.4380 -153.9449 5.0099 -30.6567 -76.6779 16.7258 -1631.9576 -1366.1870 -465.4338 5.8012 11.1251 13.8305 0 -922.1614679 7.721E-9 3.051E-5 -3.7289063,6.7883095,-3.0594032,3.0282368,-4.1975588,-1.9227055 C01 [X(C20H18O2)] 0.9010811 -0.1756926 0.4950652 @ 0.000099288 0.000115004 -0.000073687 -0.000043702 -0.000029343 0.000000802 0.000050436 0.000050431 0.000003559 -0.000152826 -0.000083209 0.000093839 -0.000005911 0.000010421 -0.000009568 -0.000029371 -0.000031896 -0.000008588 -0.000013597 -0.000024795 -0.000006970 0.000009565 0.000026016 -0.000010045 0.000117957 -0.000022902 -0.000043812 0.000006120 -0.000024892 0.000011024 0.000016270 0.000009170 -0.000021638 -0.000014024 0.000013202 -0.000003959 0.000028989 -0.000012040 -0.000001148 -0.000005023 0.000001589 0.000039206 -0.000007472 0.000025451 0.000004864 0.000015377 -0.000036323 0.000004254 0.000012086 0.000018585 -0.000001391 0.000000184 -0.000012916 -0.000027836 0.000007735 -0.000024907 0.000000234 -0.000004320 0.000022144 -0.000005132 0.000014491 -0.000017256 -0.000000879 -0.000019079 0.000000751 -0.000005255 0.000006944 0.000007553 -0.000011197 -0.000006346 0.000025080 0.000020646 -0.000003577 -0.000003756 -0.000003271 0.000003023 0.000002221 0.000020490 -0.000002117 -0.000010557 0.000002106 -0.000014455 0.000001931 0.000005460 0.000010585 -0.000001245 -0.000004411 0.000009916 0.000001139 0.000009940 -0.000014937 -0.000001674 -0.000000042 0.000002740 -0.000003817 0.000017833 -0.000003745 0.000015386 0.000010105 -0.000026961 0.000003254 0.000011797 -0.000022649 -0.000005190 0.000001442 0.000007551 -0.000003938 -0.000002497 -0.000011195 0.000014468 -0.000006446 -0.000004712 0.000001857 -0.000002719 -0.000005873 -0.000007662 -0.000004922 -0.000007366 -0.000007334 -0.000002191 272.21279999999985 AuxInfo=1/0/N:18,11,22,21,20,19,17,13,15,14,10,16,6,5,12,7,8,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3CC3C3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s2s4;s6s8;s5;s8;s6;s9s13;s7;s12;s15s16;s11;s12;s16;s19;s20s21;s4;s9;s10;s11;s11;s13;s14;s15;s17;s18;s18;s18;s1;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000189296 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:18,11,22,21,20,19,17,13,15,14,10,16,6,5,12,7,8,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3CC3C3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s2s4;s6s8;s5;s8;s6;s9s13;s7;s12;s15s16;s11;s12;s16;s19;s20s21;s4;s9;s10;s11;s11;s13;s14;s15;s17;s18;s18;s18;s1;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17167.inp" -scrdir="/scratch/" chk=000189296-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189296 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 12 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 1 15.9949146 15.9949146 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 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 0 0 0 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 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| 0.000150 0.000032 0.007299 0.002314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.320756e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1680.8754920217 256 600 256 77 77 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 0 272.21279999999985 AuxInfo=1/0/N:18,11,22,21,20,19,17,13,15,14,10,16,6,5,12,7,8,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3CC3C3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s2s4;s6s8;s5;s8;s6;s9s13;s7;s12;s15s16;s11;s12;s16;s19;s20s21;s4;s9;s10;s11;s11;s13;s14;s15;s17;s18;s18;s18;s1;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891039 0.000000 2.559048 3.841017 0.000000 1.492638 2.464869 1.537297 0.000000 3.086443 5.057751 1.413834 2.601983 0.000000 3.790834 4.247404 1.447976 2.541325 2.470838 0.000000 4.483702 6.309784 2.475187 3.917715 1.451752 2.844372 0.000000 5.277235 6.566960 2.883269 4.417666 2.514351 2.470964 1.442978 0.000000 2.415530 1.463912 2.590412 1.548543 3.908399 2.879903 5.037469 5.190379 0.000000 4.965453 5.646291 2.469724 3.842761 2.847271 1.402834 2.453978 1.421376 4.262639 0.000000 2.965180 5.427166 2.571193 3.072842 1.529365 3.880690 2.564118 3.893588 4.582573 4.364800 0.000000 6.702746 7.997897 4.349250 5.883565 3.854690 3.817568 2.521950 1.466812 6.602743 2.525262 5.081559 0.000000 4.262551 3.659742 2.538802 2.892489 3.817910 1.474216 4.314869 3.804773 2.469001 2.481572 5.084732 5.005354 0.000000 3.784983 2.425181 2.953848 2.551754 4.364712 2.482436 5.192662 4.947823 1.503274 3.730085 5.366025 6.242306 1.360472 0.000000 5.432395 7.573407 3.805209 5.124960 2.524790 4.291761 1.447701 2.481771 6.360634 3.769740 2.940175 2.866429 5.761345 6.621028 0.000000 7.334701 8.997961 5.198264 6.717568 4.346801 4.979525 2.895111 2.508667 7.633911 3.822250 5.245877 1.441735 6.285560 7.455270 2.463111 0.000000 6.754034 8.776486 4.947312 6.364202 3.795749 5.139646 2.472845 2.861481 7.495848 4.281491 4.319955 2.487872 6.571909 7.584508 1.382570 1.442447 0.000000 4.051100 6.138692 3.496978 3.931850 2.548960 4.633413 3.251207 4.494534 5.466200 5.014196 1.555357 5.542950 5.756753 6.087543 3.375062 5.582527 4.609004 0.000000 7.712067 8.631197 5.273686 6.757457 5.059021 4.398454 3.848288 2.545552 7.224772 2.997549 6.394401 1.429909 5.279878 6.602115 4.295013 2.459131 3.779138 6.846277 0.000000 8.752455 10.369847 6.599439 8.126707 5.776168 6.268519 4.324535 3.819630 8.986942 5.010111 6.633799 2.486278 7.490756 8.717683 3.764934 1.429488 2.497193 6.891526 2.823410 0.000000 9.045966 10.031738 6.636795 8.136509 6.305650 5.799808 4.990955 3.826798 8.621471 4.398678 7.548712 2.469564 6.654370 7.983397 5.131414 2.834436 4.276849 7.924015 1.401674 2.439544 0.000000 9.517079 10.835419 7.215741 8.750768 6.614966 6.615855 5.190123 4.334696 9.425258 5.247370 7.657854 2.868332 7.654690 8.953585 4.923180 2.460435 3.779198 7.948936 2.453048 1.399063 1.425014 0.000000 2.045291 2.557624 2.188682 1.106886 3.035285 3.124216 4.364160 4.925188 2.163450 4.379123 3.224353 6.375434 3.351202 2.957965 5.492981 7.163584 6.752997 3.649982 7.268104 8.571975 8.635766 9.224326 0.000000 2.525695 2.117155 2.938415 2.153817 4.143561 3.202643 5.184791 5.319347 1.120366 4.457279 4.847951 6.673308 2.927867 2.135009 6.461335 7.681523 7.556869 5.971379 7.273457 9.005040 8.639507 9.431744 3.044296 0.000000 5.888127 6.184297 3.448829 4.685077 3.939982 2.143827 3.454272 2.186834 4.834565 1.094527 5.453702 2.764078 2.651276 3.996917 4.660883 4.192677 4.943757 6.034125 2.672811 5.162049 4.018545 5.102562 5.192786 5.014367 0.000000 3.604012 6.287472 3.386457 3.967549 2.182860 4.621495 2.783143 4.202938 5.406237 4.916731 1.106381 5.198678 5.913014 6.239946 2.687535 5.112229 4.002248 2.186039 6.577656 6.428665 7.619789 7.561142 4.253832 5.491984 6.003400 0.000000 2.092342 4.716530 2.684964 2.600668 2.168417 4.124806 3.463574 4.677604 4.078080 4.898135 1.099011 5.968871 5.112037 5.108397 3.987235 6.248660 5.369402 2.172214 7.217757 7.651484 8.434850 8.631113 2.727123 4.331038 5.969178 1.766643 0.000000 5.358771 4.544610 3.495710 3.974254 4.648770 2.203343 4.891976 4.093155 3.478353 2.679042 5.995316 5.061502 1.096611 2.137965 6.306513 6.437933 6.939658 6.561565 5.044456 7.510934 6.346621 7.480861 4.341630 3.888748 2.389762 6.805071 6.121794 0.000000 4.630663 2.595049 4.042965 3.502672 5.452667 3.495394 6.262716 5.931899 2.231023 4.638379 6.414695 7.161662 2.163318 1.094402 7.697393 8.428864 8.629555 7.075017 7.383416 9.647494 8.733688 9.788404 3.763355 2.767964 4.723230 7.305979 6.096812 2.517880 0.000000 5.302624 7.707539 4.151665 5.251100 2.747607 4.932955 2.199601 3.472027 6.616950 4.648343 2.550816 3.959155 6.386548 7.086859 1.092829 3.445737 2.137252 2.905495 5.387350 4.633212 6.190918 5.880849 5.540348 6.722460 5.612919 2.012464 3.579772 7.047079 8.175893 0.000000 7.538846 9.717265 5.919892 7.275939 4.677806 6.209421 3.466705 3.958000 8.472651 5.377950 4.939452 3.472574 7.651869 8.634848 2.154265 2.188246 1.096535 5.103001 4.644942 2.709145 4.896512 4.103939 7.627850 8.516697 6.025091 4.447538 5.991672 8.033569 9.689980 2.463560 0.000000 3.979049 5.594950 3.358459 3.594308 2.817245 4.389196 3.662826 4.680066 5.049316 4.925208 2.203885 5.820616 5.307106 5.561390 4.098143 6.071681 5.292613 1.105271 7.003234 7.391600 8.148918 8.325059 3.048218 5.734803 5.872830 3.107638 2.524991 6.079089 6.470469 3.838953 5.895131 0.000000 4.463973 6.675031 4.434279 4.634688 3.506082 5.661557 4.232346 5.541723 6.171242 6.097185 2.198652 6.540548 6.738639 6.942607 4.140873 6.444323 5.333023 1.105412 7.878040 7.702272 8.909709 8.836881 4.278812 6.652416 7.128864 2.509432 2.505872 7.586207 7.900030 3.434716 5.655370 1.786927 0.000000 4.970760 6.987163 3.941861 4.691523 2.824437 4.848764 3.006081 4.179378 6.184513 4.922855 2.219736 4.995105 6.074604 6.617397 2.823290 4.859297 3.866435 1.104599 6.308430 6.080536 7.266341 7.172704 4.473826 6.673242 5.883924 2.576013 3.106464 6.752586 7.622133 2.427362 4.286175 1.782815 1.790633 0.000000 0.993021 3.401193 2.681968 2.029355 3.116436 3.814582 4.363224 5.115615 2.693169 4.869790 3.156144 6.477708 4.382203 4.009884 5.273059 7.087513 6.535776 4.492719 7.469788 8.472941 8.770827 9.224903 2.871000 2.385863 5.782652 3.553556 2.434279 5.458452 4.883137 5.183469 7.311596 4.605173 4.937010 5.312056 0.000000 7.589822 8.153146 5.132054 6.517537 5.215980 4.020279 4.223604 2.791737 6.768921 2.684204 6.662711 2.193455 4.635498 5.970826 4.963279 3.459197 4.674364 7.168296 1.094123 3.917131 2.150414 3.434158 7.041759 6.829394 1.998215 6.979495 7.373058 4.235906 6.648327 6.045182 5.615958 7.186977 8.242693 6.752342 7.370436 0.000000 2.417529 0.993811 4.033975 2.530097 5.070548 4.727022 6.420413 6.874722 1.990718 6.117270 5.180870 8.328817 4.393906 3.267293 7.573263 9.212268 8.843885 5.937947 9.087142 10.613137 10.481463 11.186550 2.611291 2.390832 6.775002 5.965331 4.323574 5.360227 3.562352 7.572185 9.720781 5.486396 6.334917 6.877912 2.979904 8.703439 0.000000 9.346057 11.156155 7.336596 8.836443 6.367349 7.157873 4.940561 4.687046 9.797272 5.965508 7.024702 3.471645 8.442184 9.630539 4.088217 2.180157 2.709623 7.201744 3.919888 1.096540 3.439537 2.170632 9.252928 9.806227 6.202677 6.685817 8.071704 8.524165 10.592974 4.764964 2.458112 7.806316 7.897322 6.327070 9.060827 5.013655 11.330809 0.000000 9.846767 10.608374 7.411449 8.868501 7.220093 6.431037 5.966739 4.709178 9.210381 5.048161 8.525018 3.457956 7.101298 8.437228 6.202312 3.929988 5.372390 8.906707 2.165997 3.430456 1.095557 2.186752 9.374154 9.218069 4.461019 8.643003 9.373160 6.643341 9.088473 7.270290 5.974775 9.063251 9.916171 8.270416 9.567317 2.467965 11.127348 4.344258 0.000000 10.600684 11.921705 8.310908 9.845959 7.691819 7.696494 6.258166 5.430046 10.508430 6.319112 8.693395 3.963644 8.700152 10.009441 5.895020 3.455386 4.665570 8.943586 3.442345 2.170674 2.189151 1.095351 10.315284 10.499559 6.112002 8.549814 9.681806 8.474748 10.820538 6.798652 4.804567 9.339400 9.798055 8.122403 10.292796 4.330627 12.278770 2.509278 2.517252 0.000000 C20H18O2 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 0 272.21279999999985 AuxInfo=1/0/N:18,11,22,21,20,19,17,13,15,14,10,16,6,5,12,7,8,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3CC3C3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s2s4;s6s8;s5;s8;s6;s9s13;s7;s12;s15s16;s11;s12;s16;s19;s20s21;s4;s9;s10;s11;s11;s13;s14;s15;s17;s18;s18;s18;s1;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5862419 0.1697013 0.1363253 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= 14196 NPrTT= 72906 LenC2= 12458 LenP2D= 40039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.37D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 248 248 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.844165259324 -921.942015365271 -0.097850105948 -922.131497232210 -0.189481866939 -922.147496908333 -0.015999676122 -922.159371460532 -0.011874552200 -922.161126707764 -0.001755247231 -922.161198987416 -0.000072279653 -922.161210604547 -0.000011617130 -922.161460215787 -0.000249611240 -922.161460088398 0.000000127389 -922.161460571840 -0.000000483443 -922.161460848180 -0.000000276340 -922.161460864581 -0.000000016401 -922.161460866127 -0.000000001546 -922.161460866306 -0.000000000178 -922.161460866307 -0.000000000002 -922.161460866312 -0.000000000004 -922.161460866 17 9.174689520622e+02 -5.507684854788e+03 1.987178949838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588856. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.28D+03 2.67D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.07D+02 1.66D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.22D+00 7.80D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.95D-04 1.28D-03. 84 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.94D-08 2.78D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.06D-12 4.16D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.08D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.283 4.072 241.384 -3.924 -11.214 110.934 791.759 25.707 508.521 -9.235 -40.831 183.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4221.200S 2017-10-24T15:45:47.000+02:00 -18.77857 -18.75731 -9.96609 -9.96079 -9.92377 -9.92334 -9.92314 -9.92311 -9.92295 -9.92071 -9.92019 -9.91158 -9.91112 -9.91112 -9.91043 -9.91012 -9.90973 -9.90896 -9.90846 -9.90759 -9.89289 -9.88484 -0.95010 -0.92258 -0.80959 -0.78603 -0.75618 -0.72744 -0.72593 -0.69215 -0.67911 -0.67395 -0.65663 -0.63625 -0.59315 -0.57390 -0.57002 -0.55661 -0.55062 -0.51636 -0.50178 -0.48064 -0.47446 -0.46351 -0.45388 -0.44780 -0.42501 -0.42281 -0.41012 -0.39976 -0.39575 -0.39044 -0.38442 -0.37587 -0.37074 -0.36548 -0.36163 -0.35412 -0.34770 -0.33833 -0.33599 -0.32988 -0.31921 -0.31160 -0.30612 -0.30101 -0.29332 -0.29069 -0.28474 -0.27499 -0.26610 -0.24692 -0.23958 -0.22631 -0.21447 -0.20566 -0.18820 -0.08301 -0.07090 -0.05082 -0.01904 -0.00264 0.02432 0.04791 0.06693 0.07463 0.08340 0.08715 0.09799 0.10231 0.11061 0.11503 0.11761 0.12650 0.13042 0.13183 0.13991 0.14779 0.14946 0.15432 0.16059 0.16662 0.17037 0.17783 0.18388 0.18768 0.19404 0.19637 0.20453 0.20831 0.21806 0.22335 0.22505 0.23240 0.24212 0.24531 0.25444 0.25967 0.26531 0.27391 0.27711 0.27959 0.28481 0.29348 0.30061 0.30596 0.30885 0.32053 0.32230 0.32620 0.33078 0.33879 0.34132 0.34805 0.35073 0.35325 0.36092 0.36154 0.36360 0.36793 0.37460 0.37856 0.38300 0.38855 0.39145 0.39686 0.40102 0.40619 0.41124 0.41405 0.42025 0.42267 0.43753 0.44396 0.44524 0.45199 0.46558 0.47356 0.48406 0.49646 0.49899 0.50728 0.51348 0.52986 0.54012 0.54640 0.55230 0.55728 0.57380 0.58218 0.59113 0.60284 0.60742 0.61688 0.62697 0.62964 0.63751 0.64707 0.67016 0.67707 0.68492 0.70096 0.70951 0.73298 0.75292 0.78415 0.80093 0.84315 0.84791 0.85603 0.87214 0.88718 0.89880 0.90017 0.93088 0.93336 0.94294 0.94604 0.95447 0.97041 0.97726 0.99710 1.00279 1.01069 1.01965 1.02392 1.03379 1.08388 1.08772 1.09795 1.10825 1.11774 1.13304 1.14842 1.15456 1.16276 1.18694 1.19238 1.20525 1.22794 1.24526 1.25157 1.26710 1.27859 1.31697 1.33226 1.37373 1.41217 1.42568 1.45387 1.47579 1.50480 1.63847 1.77317 22.26972 22.44820 22.48285 22.52477 22.57106 22.57190 22.59251 22.59987 22.62386 22.64413 22.66037 22.67145 22.68712 22.72094 22.73186 22.76611 22.77136 22.78831 22.80064 22.84288 41.46594 41.54435 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 C 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 H -0.442283 -0.442338 0.026704 -0.272142 0.181325 0.433770 0.285034 0.299899 -0.137091 -0.775179 -0.588582 0.121884 -0.403363 -0.247682 -0.441385 0.446156 -0.534235 -0.701130 -0.342758 -0.443037 -0.262486 -0.250061 0.271978 0.200518 0.230239 0.205338 0.298218 0.244758 0.255793 0.246141 0.234035 0.223515 0.220333 0.235761 0.339791 0.222858 0.358668 0.242694 0.228249 0.230088 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 O O C C C C C C C C C C C C C C C C C C C C -0.102492 -0.083670 0.026704 -0.000164 0.181325 0.433770 0.285034 0.299899 0.063427 -0.544940 -0.085025 0.121884 -0.158604 0.008112 -0.195244 0.446156 -0.300200 -0.021520 -0.119900 -0.200343 -0.034236 -0.019973 0.00000 9.03565807e-01 1.81301671e-01 -4.88334524e-01 3.95283379e+02 4.07155750e+00 2.41384301e+02 -3.92361226e+00 -1.12140163e+01 1.10934453e+02 -8.3734 -4.8969 0.0007 0.0008 0.0009 4.1179 42.6689 44.2249 68.6633 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 42.6253 44.2178 68.6553 88.6310 93.7442 144.4119 154.9786 168.7110 199.8591 229.3288 238.4276 254.6891 296.1807 308.0879 322.3130 346.9128 354.7860 363.4453 396.1393 425.3575 450.6230 457.1772 473.6148 498.9603 508.9884 523.2749 532.0395 541.0534 553.5955 573.9717 627.4275 630.8761 642.0496 685.0949 728.5340 747.9170 756.6181 764.6281 783.3429 805.3913 808.6559 838.0563 847.7468 870.0727 886.5409 893.4285 913.8202 921.6421 956.1689 965.0530 971.1883 975.2479 979.5583 991.9895 1018.7623 1037.5373 1045.3192 1061.0174 1068.0635 1095.5539 1114.6404 1158.2900 1166.5576 1175.1973 1178.4871 1194.6814 1221.7691 1235.5042 1236.7299 1242.2348 1251.7226 1255.9042 1275.3465 1313.0154 1314.8424 1325.6806 1345.8742 1352.9319 1368.9071 1386.4118 1389.2019 1405.0220 1411.9807 1432.6094 1446.4568 1447.1994 1470.7907 1485.9526 1489.2640 1512.6401 1527.0710 1567.6434 1599.1076 1613.8778 1625.9551 1652.8737 2855.4985 2979.6264 3000.1646 3019.2562 3072.1360 3076.4742 3103.2518 3121.6887 3122.0630 3125.1340 3133.0814 3142.0854 3152.6579 3166.1816 3167.6436 3168.8577 3527.1678 3532.4479 4.2266 5.5347 4.3765 3.2671 3.7134 5.2935 3.9411 4.1422 1.0983 4.8399 3.8829 3.9284 3.8438 4.7701 3.8967 3.3037 2.4309 1.6182 3.2570 2.9832 4.9890 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