Gaussian 09 GINC-KIMIK2028 CBGUSER 000288899 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 306.2075999999998 0 1 AuxInfo=1/0/N:14,15,21,23,20,24,17,19,16,22,8,12,13,11,18,10,7,9,6,5,2,3,4,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41OO1O1O1NCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s6;s8;s2s6;s9;s10s11;s7;s9;s9;s11;s12;s5s13;s13;s16;s17s20;s18;s19;s22s23;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-485.inp" -scrdir="/scratch/" chk=000288899.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 000288899 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 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 6 7 10 5 5 18 7 8 10 13 25 9 26 27 11 14 15 12 12 16 17 18 19 28 29 30 31 32 33 20 34 21 35 22 23 36 21 37 38 24 39 24 40 41 1.4651 1.4661 1.2099 1.2212 1.2195 1.4794 1.5161 1.5024 1.5313 1.4886 1.106 1.5519 1.111 1.1096 1.5287 1.5391 1.5375 1.4843 1.4076 1.4039 1.4071 1.4074 1.4048 1.0956 1.096 1.0964 1.095 1.1001 1.0948 1.3962 1.0898 1.3934 1.0953 1.408 1.3943 1.0961 1.3993 1.0904 1.0884 1.392 1.097 1.4019 1.0919 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 4 1 1 7 7 8 1 1 6 6 13 6 6 6 9 9 26 8 8 8 11 11 14 2 2 6 9 9 12 10 10 11 7 7 18 9 9 9 28 28 29 9 9 9 31 31 32 11 11 20 12 12 21 5 5 13 13 13 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 4 18 18 8 10 8 10 10 13 25 13 25 25 9 26 27 26 27 27 11 14 15 14 15 15 6 12 12 12 16 16 11 17 17 18 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 13 22 22 23 36 36 21 37 37 20 38 38 24 39 39 24 40 40 23 41 41 124.5466 117.2632 118.1896 117.0806 112.7782 122.2696 117.7136 115.2922 115.0585 113.9022 122.2669 117.9622 115.5427 112.2963 108.8607 110.346 109.9277 109.2299 105.9853 110.1628 107.4828 110.1143 111.1572 107.8578 110.0771 120.6497 123.3198 116.0304 121.0979 120.2428 118.6289 122.7069 117.0575 120.2304 122.489 118.8505 118.6443 111.4328 111.719 111.7017 107.6066 106.6927 107.4237 111.784 111.3374 111.5799 107.4353 107.6574 106.7922 120.8591 119.9353 119.2054 120.5166 118.868 120.6151 121.8388 117.5392 120.6219 120.7121 118.5303 120.7575 120.3521 119.7979 119.85 119.3997 120.2758 120.3241 119.876 119.2883 120.8357 120.2613 119.8788 119.8599 119.8827 120.0133 120.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 8 8 1 1 6 6 25 25 6 6 6 26 26 26 27 27 27 8 8 14 14 15 15 8 8 8 11 11 11 15 15 15 8 8 8 11 11 11 14 14 14 2 2 6 6 9 9 16 16 9 9 12 12 10 10 11 11 7 7 19 19 7 7 18 18 11 11 34 34 12 12 35 35 5 5 13 13 13 13 36 36 16 16 37 37 18 18 39 39 19 19 40 40 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 18 18 18 18 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 13 22 13 22 13 25 13 25 9 26 27 9 26 27 9 26 27 2 12 2 12 2 12 18 19 18 19 18 19 11 14 15 11 14 15 11 14 15 12 16 12 16 12 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 17 11 17 10 17 10 17 20 34 20 34 21 35 21 35 5 22 5 22 23 36 23 36 21 37 21 37 20 38 20 38 24 39 24 39 24 40 24 40 17 38 17 38 23 41 23 41 22 41 22 41 178.2806 -1.6316 -1.4471 178.6407 2.6099 -153.2434 157.0921 1.2387 -85.5353 152.5027 36.5864 -154.2192 83.8188 -32.0975 50.7296 -71.2325 172.8512 -64.0345 115.868 1.6054 -178.492 157.8475 -22.2499 -163.6745 17.8098 -96.0534 85.4309 60.3399 -118.1758 -52.0116 -173.2611 66.8288 69.3412 -51.9083 -171.8184 -174.7651 63.9853 -55.9247 27.5248 -154.5054 146.5552 -35.4751 -92.6865 85.2832 -53.4165 66.9912 -172.6486 -174.0404 -53.6327 66.7275 66.5172 -173.0751 -52.7149 -174.149 -53.9812 65.2311 -53.9071 66.2607 -174.5271 67.5249 -172.3073 -53.095 176.1145 -3.0526 -3.7852 177.0477 0.1254 179.2668 -177.8764 1.265 -179.2244 0.6397 -1.205 178.6591 178.7162 -1.091 -0.4726 179.7202 1.9978 -178.0926 -179.4835 0.426 178.1074 -1.8413 -0.4661 179.5853 0.3424 -179.7212 -179.5227 0.4137 -0.4075 179.838 179.3963 -0.3582 179.7701 -0.2428 -0.1432 179.8439 0.2235 -179.6897 -179.829 0.2578 0.4749 -179.7707 -179.4614 0.293 -0.1081 179.7985 179.905 -0.1884 0.069 -179.8375 179.9821 0.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 13940 LenP2D= 44463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00259 0.00273 0.00411 0.00695 0.00813 0.01141 0.01304 0.01538 0.01611 0.01695 0.01903 0.01995 0.02055 0.02066 0.02078 0.02084 0.02088 0.02094 0.02113 0.02119 0.02123 0.02124 0.02143 0.02150 0.02928 0.03170 0.03672 0.03799 0.04718 0.05104 0.05274 0.05358 0.05416 0.05576 0.05593 0.07337 0.08394 0.09022 0.09593 0.12931 0.14670 0.15261 0.15488 0.15984 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16032 0.16064 0.16107 0.16224 0.16815 0.20570 0.21644 0.22000 0.22017 0.22198 0.22420 0.22711 0.23491 0.23970 0.24750 0.24998 0.25015 0.25156 0.25585 0.26237 0.26843 0.28472 0.28760 0.29066 0.30178 0.30871 0.31053 0.32506 0.32644 0.33075 0.33475 0.33589 0.33712 0.34005 0.34117 0.34126 0.34164 0.34199 0.34203 0.34253 0.34280 0.34596 0.34766 0.34774 0.34936 0.34992 0.35126 0.39418 0.40079 0.41250 0.41538 0.43116 0.44297 0.44943 0.45687 0.45784 0.46300 0.46386 0.47049 0.55715 0.72772 0.95043 0.99200 RFO step: Lambda=-8.35984779D-08. 1 2 3 0.00149811 0.00000141 0.00000000 0.00000123 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.90394 2.84574 2.39139 2.43952 2.44553 2.80410 2.84392 2.85929 2.88124 2.83731 2.07476 2.94332 2.09674 2.08824 2.91307 2.92954 2.94934 2.81555 2.70513 2.67719 2.68681 2.69171 2.68081 2.08940 2.08901 2.08698 2.08797 2.08488 2.09000 2.66837 2.06785 2.65450 2.06939 2.67346 2.66498 2.06695 2.67655 2.07114 2.06909 2.65762 2.06557 2.67496 2.06964 2.06827 2.15522 2.06528 2.06265 2.04031 1.96094 2.13950 2.02469 2.03207 2.00874 1.96943 2.15001 1.99319 2.04678 1.97247 1.88470 1.91371 1.90212 1.91177 1.87646 1.90219 1.88287 1.91799 1.96193 1.89567 1.90309 2.10042 2.14132 2.04137 2.10366 2.12248 2.05568 2.12758 2.05089 2.10465 2.17626 2.06626 2.03924 1.91258 1.94872 1.95482 1.88678 1.86751 1.89044 1.92785 1.95210 1.91983 1.88848 1.89180 1.88209 2.11869 2.08987 2.07462 2.10616 2.05624 2.12079 2.11215 2.03713 2.13379 2.12153 2.04996 2.11168 2.10152 2.08789 2.09377 2.07967 2.10269 2.10082 2.08546 2.07008 2.12764 2.10001 2.08810 2.09505 2.08632 2.09295 2.10392 -3.04671 0.11100 0.10377 -3.02170 0.02571 -2.65181 2.71526 0.03775 -1.59277 2.58503 0.54540 -2.80136 1.37644 -0.66318 0.79404 -1.31134 2.93222 -0.94010 2.18862 0.20511 -2.94935 2.92315 -0.23131 -2.94740 0.25342 -1.70840 1.49242 0.95597 -2.12640 -0.93855 -3.07343 1.13687 1.15688 -0.97800 -3.05089 -3.07781 1.07049 -1.00239 0.57988 -2.61923 2.66634 -0.53277 -1.50943 1.57464 -0.93187 1.15803 -3.00156 -3.02954 -0.93964 1.18395 1.15051 -3.04278 -0.91919 -3.13491 -1.03038 1.06064 -1.05549 1.04904 3.14005 1.08787 -3.09079 -0.99977 2.97243 -0.15693 -0.15597 2.99786 -0.04275 3.08623 -3.12898 0.00000 -3.08924 0.05701 -0.00365 -3.14057 3.13206 -0.00888 0.00253 -3.13840 0.08111 -3.07751 -3.11888 0.00569 3.08743 -0.04759 0.00041 -3.13461 0.00481 -3.13593 -3.14141 0.00104 -0.00143 3.13818 3.13948 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0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00041 0.00046 0.00051 0.00055 0.00027 0.00030 0.00000 0.00003 0.00031 0.00031 0.00031 0.00018 0.00017 0.00017 0.00041 0.00040 0.00040 -0.00021 -0.00063 -0.00015 -0.00057 -0.00037 -0.00079 -0.00033 -0.00014 -0.00040 -0.00021 -0.00041 -0.00023 0.00033 0.00040 0.00038 0.00022 0.00029 0.00027 0.00029 0.00036 0.00035 -0.00073 -0.00070 -0.00078 -0.00075 -0.00077 -0.00074 0.00019 0.00019 0.00016 0.00016 0.00015 0.00013 0.00017 0.00016 0.00014 0.00016 0.00018 0.00019 0.00027 0.00029 0.00030 0.00020 0.00022 0.00024 0.00002 0.00019 0.00045 0.00062 0.00035 0.00017 0.00032 0.00015 -0.00014 -0.00012 -0.00010 -0.00009 -0.00024 -0.00025 -0.00007 -0.00008 0.00028 0.00023 0.00010 0.00005 -0.00017 -0.00012 0.00000 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00006 0.00002 -0.00005 0.00003 -0.00010 -0.00010 -0.00005 -0.00005 -0.00005 -0.00004 -0.00010 -0.00008 0.00010 0.00002 0.00010 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00006 0.00003 0.00004 -0.00005 0.00008 0.00006 0.00001 0.00001 -0.00019 0.00000 0.00003 0.00003 -0.00011 0.00001 0.00001 0.00003 -0.00002 -0.00009 0.00008 0.00002 -0.00007 0.00000 0.00005 0.00006 0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00007 0.00000 -0.00007 0.00010 -0.00003 0.00012 -0.00002 -0.00012 -0.00001 -0.00024 0.00011 0.00003 0.00002 0.00006 -0.00014 0.00010 0.00003 0.00004 -0.00012 0.00003 0.00008 0.00003 -0.00018 0.00000 0.00004 -0.00006 -0.00002 0.00009 0.00009 -0.00012 0.00005 -0.00006 0.00009 -0.00003 -0.00014 0.00014 -0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00005 0.00000 -0.00002 0.00003 -0.00008 0.00006 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00205 0.00221 0.00202 0.00219 0.00016 -0.00022 0.00009 -0.00029 0.00017 0.00018 0.00034 0.00003 0.00005 0.00021 0.00008 0.00009 0.00025 -0.00061 -0.00014 -0.00058 -0.00011 -0.00058 -0.00011 -0.00126 -0.00114 -0.00128 -0.00116 -0.00088 -0.00076 0.00015 0.00030 0.00019 0.00004 0.00019 0.00008 -0.00006 0.00009 -0.00002 -0.00041 0.00004 -0.00040 0.00005 -0.00046 -0.00001 -0.00036 -0.00033 -0.00038 -0.00034 -0.00032 -0.00037 -0.00026 -0.00023 -0.00028 0.00001 0.00002 0.00000 0.00006 0.00008 0.00005 -0.00013 -0.00011 -0.00014 0.00038 0.00036 -0.00010 -0.00011 0.00038 0.00040 -0.00005 -0.00003 -0.00035 -0.00029 0.00009 0.00015 -0.00004 0.00006 -0.00006 0.00004 0.00026 0.00009 0.00015 -0.00002 -0.00003 0.00012 0.00009 0.00024 -0.00006 -0.00007 -0.00012 -0.00013 0.00009 -0.00008 -0.00002 -0.00018 -0.00022 -0.00023 -0.00005 -0.00007 -0.00009 -0.00006 -0.00024 -0.00021 -0.00003 0.00014 -0.00003 0.00014 0.00006 0.00006 0.00007 0.00007 0.00001 0.00001 -0.00002 -0.00002 -0.00024 0.00007 0.00010 0.00007 0.00004 0.00003 -0.00002 0.00003 0.00001 -0.00016 0.00003 -0.00003 0.00002 -0.00002 -0.00015 0.00012 0.00002 -0.00008 -0.00005 0.00003 0.00005 -0.00005 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00005 0.00000 0.00000 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00027 -0.00001 0.00013 0.00001 -0.00025 0.00001 -0.00015 0.00015 0.00004 -0.00004 0.00014 -0.00029 0.00012 0.00009 -0.00001 -0.00006 0.00013 0.00003 0.00001 -0.00026 0.00001 0.00009 -0.00005 -0.00007 0.00013 0.00022 -0.00024 0.00004 -0.00006 0.00009 -0.00003 -0.00011 0.00020 -0.00011 0.00004 -0.00008 -0.00003 0.00003 0.00004 0.00000 0.00004 -0.00008 -0.00003 0.00005 -0.00002 0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00006 -0.00015 -0.00004 0.00018 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00010 0.00004 0.00006 0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00247 0.00267 0.00253 0.00274 0.00043 0.00008 0.00009 -0.00026 0.00048 0.00049 0.00065 0.00021 0.00021 0.00038 0.00048 0.00049 0.00066 -0.00082 -0.00078 -0.00073 -0.00068 -0.00095 -0.00090 -0.00159 -0.00128 -0.00168 -0.00137 -0.00130 -0.00099 0.00048 0.00070 0.00057 0.00026 0.00048 0.00035 0.00023 0.00045 0.00033 -0.00114 -0.00066 -0.00118 -0.00070 -0.00123 -0.00075 -0.00016 -0.00014 -0.00022 -0.00018 -0.00017 -0.00024 -0.00009 -0.00007 -0.00014 0.00017 0.00020 0.00019 0.00033 0.00037 0.00036 0.00008 0.00011 0.00010 0.00040 0.00056 0.00035 0.00051 0.00073 0.00057 0.00027 0.00011 -0.00048 -0.00041 -0.00001 0.00006 -0.00028 -0.00019 -0.00013 -0.00004 0.00055 0.00032 0.00025 0.00003 -0.00019 0.00000 0.00009 0.00029 -0.00008 -0.00008 -0.00016 -0.00015 0.00003 -0.00005 -0.00006 -0.00015 -0.00032 -0.00033 -0.00010 -0.00012 -0.00014 -0.00009 -0.00034 -0.00030 0.00007 0.00016 0.00007 0.00016 0.00005 0.00005 0.00007 0.00006 0.00006 0.00007 0.00002 0.00002 2.90370 2.84582 2.39149 2.43959 2.44558 2.80413 2.84390 2.85933 2.88125 2.83715 2.07479 2.94329 2.09676 2.08822 2.91292 2.92966 2.94935 2.81547 2.70507 2.67722 2.68686 2.69166 2.68085 2.08939 2.08898 2.08698 2.08796 2.08488 2.08999 2.66832 2.06787 2.65445 2.06939 2.67340 2.66497 2.06695 2.67660 2.07114 2.06909 2.65766 2.06556 2.67493 2.06965 2.06827 2.15527 2.06526 2.06262 2.04058 1.96094 2.13964 2.02470 2.03182 2.00875 1.96928 2.15017 1.99323 2.04674 1.97260 1.88442 1.91383 1.90221 1.91176 1.87640 1.90232 1.88290 1.91800 1.96168 1.89567 1.90318 2.10036 2.14125 2.04149 2.10388 2.12224 2.05572 2.12752 2.05098 2.10462 2.17616 2.06646 2.03913 1.91261 1.94864 1.95479 1.88682 1.86755 1.89044 1.92789 1.95202 1.91980 1.88852 1.89178 1.88214 2.11867 2.08984 2.07466 2.10616 2.05619 2.12084 2.11201 2.03709 2.13397 2.12151 2.04998 2.11167 2.10151 2.08789 2.09378 2.07969 2.10269 2.10081 2.08536 2.07013 2.12769 2.10007 2.08804 2.09504 2.08630 2.09297 2.10392 -3.04424 0.11368 0.10630 -3.01896 0.02614 -2.65172 2.71536 0.03749 -1.59229 2.58552 0.54606 -2.80115 1.37666 -0.66280 0.79452 -1.31085 2.93287 -0.94092 2.18784 0.20438 -2.95003 2.92221 -0.23221 -2.94899 0.25214 -1.71007 1.49106 0.95467 -2.12739 -0.93807 -3.07273 1.13744 1.15714 -0.97752 -3.05053 -3.07757 1.07095 -1.00207 0.57873 -2.61989 2.66516 -0.53347 -1.51066 1.57390 -0.93203 1.15789 -3.00178 -3.02973 -0.93981 1.18371 1.15042 -3.04285 -0.91933 -3.13474 -1.03018 1.06083 -1.05516 1.04940 3.14041 1.08794 -3.09068 -0.99967 2.97283 -0.15637 -0.15561 2.99837 -0.04203 3.08680 -3.12871 0.00012 -3.08973 0.05660 -0.00365 -3.14051 3.13178 -0.00906 0.00240 -3.13844 0.08166 -3.07719 -3.11863 0.00572 3.08724 -0.04759 0.00050 -3.13433 0.00473 -3.13601 -3.14156 0.00089 -0.00140 3.13812 3.13941 -0.00425 3.11867 -0.01936 -0.00637 3.13879 -0.00602 -3.13948 3.12857 -0.00489 -0.00211 3.14155 3.13862 -0.00091 0.00067 -3.14080 3.13858 -0.00290 0.00538 -3.13634 3.13881 -0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.007721 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.886098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 6 7 10 5 5 18 7 8 10 13 25 9 26 27 11 14 15 12 12 16 17 18 19 28 29 30 31 32 33 20 34 21 35 22 23 36 21 37 38 24 39 24 40 41 1.5367 1.5059 1.2655 1.2909 1.2941 1.4839 1.5049 1.5131 1.5247 1.5014 1.0979 1.5575 1.1095 1.1051 1.5415 1.5502 1.5607 1.4899 1.4315 1.4167 1.4218 1.4244 1.4186 1.1057 1.1055 1.1044 1.1049 1.1033 1.106 1.412 1.0943 1.4047 1.0951 1.4147 1.4102 1.0938 1.4164 1.096 1.0949 1.4064 1.0931 1.4155 1.0952 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 4 1 1 7 7 8 1 1 6 6 13 6 6 6 9 9 26 8 8 8 11 11 14 2 2 6 9 9 12 10 10 11 7 7 18 9 9 9 28 28 29 9 9 9 31 31 32 11 11 20 12 12 21 5 5 13 13 13 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 4 18 18 8 10 8 10 10 13 25 13 25 25 9 26 27 26 27 27 11 14 15 14 15 15 6 12 12 12 16 16 11 17 17 18 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 13 22 22 23 36 36 21 37 37 20 38 38 24 39 39 24 40 40 23 41 41 123.4848 118.3321 118.181 116.9012 112.3538 122.5846 116.0059 116.429 115.0921 112.8403 123.1868 114.2011 117.2719 113.0141 107.9856 109.6473 108.9837 109.5361 107.5131 108.9872 107.8805 109.8929 112.4105 108.6136 109.039 120.3451 122.6889 116.9617 120.5306 121.6091 117.7817 121.9013 117.5075 120.5874 124.6907 118.388 116.8398 109.5825 111.6532 112.0027 108.1047 107.0007 108.3143 110.4578 111.8472 109.9984 108.2017 108.3923 107.8356 121.3917 119.7409 118.8669 120.6738 117.8141 121.5121 121.0176 116.7187 122.257 121.5545 117.4539 120.9905 120.4084 119.6272 119.9643 119.1563 120.4753 120.3683 119.4881 118.607 121.9046 120.3217 119.6394 120.0373 119.5373 119.9171 120.5456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 8 8 1 1 6 6 25 25 6 6 6 26 26 26 27 27 27 8 8 14 14 15 15 8 8 8 11 11 11 15 15 15 8 8 8 11 11 11 14 14 14 2 2 6 6 9 9 16 16 9 9 12 12 10 10 11 11 7 7 19 19 7 7 18 18 11 11 34 34 12 12 35 35 5 5 13 13 13 13 36 36 16 16 37 37 18 18 39 39 19 19 40 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 18 18 18 18 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 13 22 13 22 13 25 13 25 9 26 27 9 26 27 9 26 27 2 12 2 12 2 12 18 19 18 19 18 19 11 14 15 11 14 15 11 14 15 12 16 12 16 12 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 17 11 17 10 17 10 17 20 34 20 34 21 35 21 35 5 22 5 22 23 36 23 36 21 37 21 37 20 38 20 38 24 39 24 39 24 40 24 40 17 38 17 38 23 41 23 41 22 41 22 -174.5636 6.36 5.9456 -173.1308 1.4728 -151.9373 155.573 2.1628 -91.2592 148.1114 31.2493 -160.5061 78.8645 -37.9977 45.4951 -75.1343 168.0036 -53.8639 125.3987 11.7521 -168.9853 167.4843 -13.2531 -168.8735 14.52 -97.8839 85.5095 54.7729 -121.8337 -53.775 -176.0947 65.1377 66.2844 -56.0353 -174.8029 -176.3455 61.3348 -57.4328 33.2244 -150.071 152.7701 -30.5254 -86.4842 90.2204 -53.392 66.3505 -171.9768 -173.5801 -53.8375 67.8351 65.9192 -174.3383 -52.6656 -179.6172 -59.0365 60.77 -60.4753 60.1054 179.9119 62.3302 -177.0891 -57.2826 170.3074 -8.9915 -8.9364 171.7647 -2.4495 176.8281 -179.2775 0.0002 -177.0006 3.2667 -0.2088 -179.9416 179.4536 -0.5086 0.145 -179.8173 4.6473 -176.3283 -178.6985 0.3259 176.8967 -2.727 0.0235 -179.6002 0.2757 -179.6753 -179.9893 0.0597 -0.082 179.8044 179.8788 -0.2348 178.7047 -1.0901 -0.3593 179.8459 -0.3367 -179.8735 179.2738 -0.2631 -0.1252 179.9882 179.8256 -0.0609 0.0355 -179.9573 179.8233 -0.1696 0.3044 -179.7028 179.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:14,15,21,23,20,24,17,19,16,22,8,12,13,11,18,10,7,9,6,5,2,3,4,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41OO1O1O1NCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s6;s8;s2s6;s9;s10s11;s7;s9;s9;s11;s12;s5s13;s13;s16;s17s20;s18;s19;s22s23;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008255 0.000000 5.621322 5.698298 0.000000 3.990967 3.543388 2.160433 0.000000 4.411353 4.629108 1.221175 1.219503 0.000000 1.465069 2.386950 4.953523 3.203176 3.793669 0.000000 1.466126 2.869180 4.206063 2.603332 2.987746 1.516120 0.000000 2.531336 3.651204 5.158243 3.840169 4.162260 1.502386 2.643488 0.000000 3.328511 4.207951 6.654154 5.254206 5.682636 2.536671 3.928580 1.551894 0.000000 2.495654 1.209901 5.661390 3.624579 4.563463 1.531254 2.608190 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0.23970 -0.0321 -5.6998 -1.5339 5.9027 -110.8791 -143.3377 -146.0043 10.6777 -7.5700 3.7988 22.5279 -9.9307 -12.5972 10.6777 -7.5700 3.7988 4.6964 -13.3414 7.0900 12.7102 -31.5312 -8.9825 -2.7350 -3.1069 17.6629 -4.6092 -6806.4560 -2047.5006 -1011.3271 361.9234 -11.5686 162.9678 2.8595 18.0898 -7.3081 -1541.5921 -1518.9795 -529.1315 76.1707 -69.4874 32.0845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:14,15,21,23,20,24,17,19,16,22,8,12,13,11,18,10,7,9,6,5,2,3,4,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41OO1O1O1NCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s6;s8;s2s6;s9;s10s11;s7;s9;s9;s11;s12;s5s13;s13;s16;s17s20;s18;s19;s22s23;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989307 0.000000 5.803028 5.897798 0.000000 4.084884 3.653395 2.276992 0.000000 4.518195 4.764638 1.290937 1.294121 0.000000 1.536698 2.423966 5.131509 3.187742 3.868219 0.000000 1.505902 2.846754 4.328743 2.657623 3.045487 1.504939 0.000000 2.599012 3.737490 5.397958 3.786058 4.254033 1.513073 2.647045 0.000000 3.457831 4.256313 6.866208 5.147964 5.750593 2.560864 3.961037 1.557537 0.000000 2.543283 1.265470 5.792033 3.567707 4.604560 1.524685 2.569370 2.582181 3.003121 0.000000 4.065678 3.707691 7.203247 5.236792 6.121253 2.948013 4.445132 2.522815 1.541530 2.554066 0.000000 3.704627 2.420304 6.741955 4.571910 5.640580 2.569916 3.911414 2.890416 2.582145 1.489925 1.431491 0.000000 2.537664 4.308841 3.681687 2.832790 2.531606 2.644391 1.501438 3.141859 4.633939 3.945112 5.428369 5.147001 0.000000 4.786985 5.706831 7.383711 5.992001 6.419800 3.886759 5.147134 2.512346 1.550246 4.441419 2.569381 3.859408 5.488635 0.000000 3.294026 4.658744 7.890501 6.141841 6.688588 3.091573 4.327116 2.552656 1.560722 3.567268 2.519528 3.337666 5.051931 2.533310 0.000000 5.452000 4.854595 8.340347 6.429509 7.341040 4.362578 5.855515 3.807028 2.583142 3.825081 1.416707 2.438595 6.808246 2.965924 3.376070 0.000000 4.909324 2.842647 7.532511 5.332027 6.528527 3.857827 5.039522 4.285873 3.890864 2.489617 2.478307 1.421799 6.349014 5.013973 4.563544 2.815465 0.000000 3.882385 5.061008 2.384651 2.385447 1.483864 3.632680 2.591834 3.928850 5.485921 4.764374 6.188223 5.887989 1.424392 6.133266 6.174754 7.496682 6.990171 0.000000 2.836137 5.317108 4.805841 4.244565 3.800560 3.449017 2.508419 3.707965 5.023988 4.878848 6.085807 6.008027 1.418624 5.752848 5.101860 7.444604 7.302374 2.421993 0.000000 6.325594 5.074107 8.982385 6.982360 8.034445 5.218729 6.654244 4.942803 3.885814 4.308764 2.466766 2.820111 7.747966 4.358205 4.587327 1.412043 2.432672 8.380694 8.514418 0.000000 6.104753 4.245090 8.622114 6.507677 7.680170 5.022483 6.316309 5.143793 4.407331 3.793201 2.866928 2.456102 7.556015 5.223274 5.084489 2.454501 1.404699 8.164123 8.458663 1.416368 0.000000 5.014958 6.467545 2.738792 3.635838 2.468001 4.907494 3.886961 4.976229 6.500122 6.134157 7.364745 7.204121 2.486240 6.925302 7.141583 8.634469 8.347103 1.414733 2.820829 9.598853 9.476481 0.000000 4.240645 6.663298 4.996447 5.054138 4.283129 4.761008 3.820798 4.789797 6.100693 6.214623 7.267548 7.293418 2.468837 6.576257 6.219377 8.578466 8.603086 2.800584 1.410245 9.706789 9.723977 2.438108 0.000000 5.158426 7.159690 4.144821 4.815306 3.767698 5.369993 4.366262 5.341212 6.769358 6.754339 7.843994 7.822975 2.867299 7.126120 7.160724 9.125873 9.071974 2.436807 2.451151 10.206755 10.188795 1.406351 1.415530 0.000000 2.180987 2.416442 4.292372 2.503000 3.085745 2.196576 1.097916 3.543121 4.756906 2.649714 4.950228 4.116951 2.229444 6.029848 5.129927 6.324108 5.002723 2.988454 3.312355 6.926055 6.366187 4.322703 4.546032 4.957606 0.000000 3.457607 4.034311 4.775013 3.304236 3.770874 2.134771 3.051744 1.109545 2.186630 2.942989 2.802116 3.121358 3.356258 2.698384 3.510237 3.925164 4.370607 3.738899 4.158297 4.968503 5.159792 4.756104 5.082233 5.344811 3.821004 0.000000 2.679263 4.563021 5.464087 4.203978 4.355819 2.152879 2.806187 1.105050 2.190473 3.506739 3.483884 3.952037 2.827490 2.749876 2.763212 4.691250 5.362725 3.677242 3.015280 5.920351 6.207497 4.492822 3.951149 4.607707 3.862279 1.786101 0.000000 4.815115 6.248066 7.312708 6.164740 6.378521 4.134607 5.175623 2.682560 2.185114 5.005143 3.515569 4.690871 5.241071 1.105661 2.812879 4.054156 5.948025 5.876442 5.278237 5.453469 6.272624 6.482928 5.929557 6.506745 6.167959 2.939243 2.453982 0.000000 5.346012 5.891634 7.023219 5.753173 6.188962 4.206877 5.422358 2.822563 2.211330 4.652604 2.799976 3.992729 5.702955 1.105455 3.512351 3.030816 5.017455 6.110845 6.153965 4.286090 5.145913 6.883606 6.910221 7.252937 6.236576 2.549920 3.197690 1.790017 0.000000 5.546352 6.375973 8.476016 7.024105 7.505147 4.749654 6.080751 3.495141 2.214898 5.126856 2.913673 4.327183 6.505722 1.104381 2.740280 2.850423 5.322214 7.215354 6.691470 4.207012 5.284026 8.004267 7.520469 8.143715 6.936143 3.758420 3.732212 1.776565 1.791351 0.000000 4.315612 5.360404 8.900262 7.106686 7.714838 4.086882 5.384056 3.519086 2.205024 4.301381 2.768349 3.750882 6.154119 2.797420 1.104909 3.163846 4.759940 7.257600 6.187902 4.310492 4.999977 8.219942 7.275315 8.227533 6.128197 4.360197 3.784140 3.221338 3.789178 2.550333 0.000000 2.651923 3.977800 7.828191 5.948088 6.569737 2.765230 3.886688 2.811889 2.221400 3.076635 2.785600 3.125701 4.827555 3.511286 1.103273 3.799088 4.287504 6.064745 4.916593 4.796531 5.005890 7.128388 6.163653 7.170645 4.548823 3.847594 3.109768 3.807141 4.389531 3.787936 1.788738 0.000000 3.408408 5.377339 7.949451 6.426927 6.771493 3.483814 4.463368 2.798970 2.199932 4.313918 3.487217 4.307292 4.893421 2.749124 1.105983 4.342415 5.601387 6.039543 4.657116 5.623011 6.163603 6.831347 5.625560 6.651182 5.392864 3.784192 2.551769 2.574350 3.798318 3.010647 1.793088 1.785461 0.000000 6.036351 5.830256 8.894875 7.131178 7.926452 5.011830 6.502206 4.177896 2.791887 4.723829 2.177739 3.437041 7.300626 2.617686 3.488484 1.094260 3.909502 7.978891 7.803120 2.164066 3.436935 9.006819 8.839596 9.401394 7.094843 4.292229 4.889031 3.678832 2.712485 2.156040 3.080843 4.164242 4.298504 0.000000 5.078543 2.476469 7.454724 5.229436 6.487030 4.151635 5.080065 4.884019 4.742851 2.644585 3.453357 2.161871 6.459905 5.963943 5.339807 3.909969 1.095075 7.054372 7.496145 3.438681 2.186410 8.451920 8.818403 9.246252 4.805445 4.954235 5.939685 6.836285 5.958475 6.348633 5.626445 4.891567 6.339123 5.004155 0.000000 2.371980 5.209191 5.774948 4.904260 4.678658 3.372979 2.660450 3.705098 4.785091 4.754156 5.879757 5.842045 2.153971 5.623753 4.539612 7.225376 7.148527 3.407177 1.093780 8.308850 8.281634 3.914504 2.184857 3.448060 3.485452 4.412581 3.012167 5.166591 6.202486 6.449648 5.585922 4.251702 4.037332 7.568237 7.373290 0.000000 7.382289 6.147534 9.930477 7.990277 9.028949 6.286381 7.733555 5.909135 4.755760 5.404737 3.452565 3.916076 8.792375 4.979911 5.397866 2.173755 3.427619 9.396301 9.532310 1.096002 2.181281 10.582243 10.694221 11.183590 8.019526 5.892990 6.842750 6.077928 4.850200 4.638066 4.957797 5.693391 6.397029 2.482145 4.351850 9.318452 0.000000 7.040282 4.902150 9.342859 7.240283 8.460205 5.992066 7.208643 6.203347 5.502152 4.664516 3.961831 3.450335 8.486550 6.285123 6.135611 3.447257 2.175336 9.047594 9.439743 2.184714 1.094915 10.380828 10.717992 11.150668 7.143891 6.175422 7.277606 7.346788 6.157570 6.297320 5.996507 6.001875 7.224945 4.338999 2.532397 9.271278 2.517325 0.000000 5.987547 7.134996 2.352664 3.915468 2.630890 5.727698 4.752268 5.751073 7.269105 6.845250 8.048000 7.863277 3.458976 7.600036 8.044898 9.260891 8.927290 2.162648 3.913280 10.169840 10.024876 1.093053 3.443231 2.190307 5.067254 5.357602 5.350020 7.187037 7.421225 8.692794 9.106022 8.071726 7.777015 9.633301 8.999396 5.006767 11.126229 10.886552 0.000000 4.828728 7.478148 6.065702 6.128286 5.378299 5.529653 4.679440 5.486230 6.648858 7.002480 7.917354 8.038547 3.453682 7.047696 6.563559 9.196224 9.381513 3.895760 2.171616 10.381059 10.470158 3.431656 1.095208 2.180654 5.428197 5.890620 4.545333 6.295895 7.487047 7.907295 7.563161 6.529507 5.826873 9.380044 9.637036 2.515097 11.345604 11.486155 4.355549 0.000000 6.216371 8.250914 4.785810 5.771942 4.637624 6.443262 5.460444 6.324311 7.711637 7.838053 8.838395 8.876568 3.961780 7.938688 8.090299 10.086323 10.132914 3.430453 3.444955 11.197577 11.224810 2.170503 2.185493 1.094483 6.032825 6.286586 5.534368 7.236639 8.039265 8.935231 9.133642 8.154199 7.505327 10.302375 10.321880 4.357680 12.151804 12.192594 2.529992 2.520001 0.000000 0.4548674 0.1524920 0.1366705 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= 267 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 13894 LenP2D= 44205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 267 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.83245536825 -1087.33599177636 0.496463591887 -1085.81054033943 1.525451436936 -1088.12033592765 -2.309795588222 -1088.15795444901 -0.037618521355 -1088.24705808877 -0.089103639763 -1088.33324833667 -0.086190247903 -1088.34391990309 -0.010671566414 -1088.34516912474 -0.001249221657 -1088.34531018153 -0.000141056790 -1088.34532020268 -0.000010021148 -1088.34532572125 -0.000005518567 -1088.34533053651 -0.000004815261 -1088.34525654741 0.000073989096 -1088.34525646565 0.000000081765 -1088.34525694670 -0.000000481054 -1088.34525713647 -0.000000189769 -1088.34525740551 -0.000000269034 -1088.34525742762 -0.000000022115 -1088.34525742900 -0.000000001384 -1088.34525742908 -0.000000000074 -1088.34525742903 0.000000000052 -1088.34525743 22 1.084559270806e+03 -6.629444385476e+03 2.411315285805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26220759e-02 -2.24246179e+00 -6.03492312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 0.000594085 -0.023960447 0.034342536 -0.008664523 0.065866428 0.042941773 -0.056297223 0.038448493 -0.066657471 0.083702741 0.038184993 0.033613319 -0.024795051 -0.062351422 0.024337019 0.002642371 0.013171769 -0.015663189 -0.000720159 0.015519391 0.000159315 -0.004563763 -0.003994102 -0.006005130 -0.003268477 0.001082273 -0.005872940 -0.000978204 -0.058111586 -0.039078520 -0.006960161 -0.008477767 -0.004938343 -0.002326938 0.006224435 0.003396474 0.010258275 0.007050555 -0.000061460 0.002893505 -0.002437610 -0.001851581 -0.001702347 -0.001612942 0.010032771 0.001729282 -0.006035073 -0.002571623 0.002303772 0.010773981 0.004884788 -0.010788930 -0.011143157 0.001649158 0.005881693 -0.005774541 0.007654403 0.009972397 -0.004700017 -0.004240440 0.005131106 0.008996770 0.002795319 -0.004185817 0.011954421 -0.010329585 -0.004821721 -0.010338836 0.003258396 -0.008871124 -0.005325238 -0.002303070 0.005686966 -0.004209385 -0.004572115 0.002311708 0.000470752 0.001075883 0.002042216 0.001021669 0.001436874 -0.006033611 -0.003155317 0.001247149 0.000230797 0.004535226 -0.004415179 0.003489532 -0.004038562 -0.000104745 0.006313429 -0.002261249 -0.001295123 0.000355206 0.001089885 0.002129195 -0.005758807 -0.004828079 -0.002477905 0.000738581 -0.001779522 -0.001704538 -0.001463840 -0.000590862 0.000203973 -0.000104867 0.001862753 -0.001206697 0.003437554 -0.001041662 -0.001477434 0.003490763 0.002915155 0.000381018 0.002311713 -0.000319402 0.001547257 -0.000682731 -0.001986286 0.000999757 -0.002529396 -0.000695887 -0.001259290 0.083702741 0.017962482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.36989212533 -1088.37002116517 -0.000129039843 -1088.37001938439 0.000001780786 -1088.37002165916 -0.000002274779 -1088.36995205632 0.000069602849 -1088.36987441272 0.000077643599 -1088.36994819585 -0.000073783130 -1088.36995521204 -0.000007016191 -1088.36995521587 -0.000000003835 -1088.36995523788 -0.000000022007 -1088.36995523878 -0.000000000899 -1088.36995523896 -0.000000000184 -1088.36995523895 0.000000000017 -1088.36995523903 -0.000000000085 -1088.36995524 14 1.083172332860e+03 -6.579625843091e+03 2.387366982867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805473 -18.804774 -18.786378 -18.760479 -14.216369 -9.993755 -9.986259 -9.975434 -9.971846 -9.961135 -9.944179 -9.942811 -9.940532 -9.936974 -9.935508 -9.934141 -9.926097 -9.924683 -9.918130 -9.917537 -9.917439 -9.914795 -9.897232 -9.891022 -1.114758 -0.980203 -0.958756 -0.949370 -0.825579 -0.803663 -0.760525 -0.747857 -0.724997 -0.708635 -0.685393 -0.676506 -0.657181 -0.628222 -0.619245 -0.605805 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2.248930 2.434267 2.330681 2.515814 2.482406 2.483279 2.398865 2.815797 2.772065 2.814379 2.788210 2.876051 2.767958 2.825545 2.935247 2.846058 2.923928 2.880169 3.000864 2.817590 2.936200 2.886791 2.947899 2.928750 2.765130 2.678143 2.798531 2.729691 2.672606 2.717044 2.886860 2.725999 2.782756 2.912456 2.838365 2.778887 2.721498 3.032175 2.985623 2.816357 2.799499 3.284534 3.215031 3.316493 3.201314 3.174093 2.974081 2.926367 4.879914 5.187572 5.283866 5.368889 57.412178 57.408295 57.416470 57.411875 57.403584 57.404058 57.413364 57.398537 57.403112 57.398302 57.400272 57.406512 57.399457 57.397590 57.390153 57.390915 57.393637 57.382748 57.384099 80.066912 105.850702 105.843628 105.840333 105.837989 1.083172332860D+03 PT6666.100S 2018-04-14T01:35:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.274123 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 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0.51022 0.26284 0.51299 0.26916 0.51108 0.27393 0.51082 0.23620 0.51084 0.27297 0.51712 0.24557 0.51006 0.20685 0.50894 0.20109 0.51562 0.25337 0.51514 0.24660 0.50593 0.20683 0.51415 0.24468 0.51374 0.24249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.282906 -0.196946 -0.203831 -0.195713 0.015336 0.192356 -0.271538 -0.576165 0.167741 0.020860 0.392579 0.131340 0.317768 -0.762766 -0.724121 -0.383225 -0.354732 0.178834 -0.337281 -0.240617 -0.247983 -0.375837 -0.228658 -0.211217 0.301813 0.242123 0.230722 0.221283 0.226943 0.217854 0.214997 0.252979 0.216194 0.237307 0.283094 0.289966 0.231010 0.238266 0.287237 0.241165 0.243768 0.00000 -5.24129681e-02 -2.28449101e+00 -8.48406397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1332 -5.8066 -2.1564 6.1955 -108.4629 -143.3888 -148.1807 11.8862 -8.0490 4.1542 24.8813 -10.0447 -14.8366 11.8862 -8.0490 4.1542 -7.6944 -12.1450 -3.3718 18.4948 -30.1787 -20.7801 -2.1098 -5.3683 19.1953 -5.0002 -6806.1286 -2101.1240 -1106.7525 421.7618 -33.2561 192.2584 35.7145 16.8022 5.6853 -1567.5672 -1513.1474 -561.6956 69.3298 -73.2375 25.4478 0 -1088.3699552 3.427E-9 2.617E-5 18.4986219,-7.4679857,-11.0306362,8.8371211,-5.9842334,3.0885443 C01 [X(C19H17N1O4)] -0.052413 -2.284491 -0.8484064 @ 0.000047970 -0.000008624 0.000038014 -0.000016218 0.000057706 0.000009189 -0.000011858 0.000001966 -0.000002160 -0.000011744 -0.000016947 -0.000004995 0.000008469 -0.000056172 0.000021004 -0.000089112 0.000010593 0.000000698 -0.000060210 0.000033594 -0.000098017 0.000050767 -0.000024132 0.000032823 0.000002578 0.000028155 0.000015653 0.000061043 -0.000110205 -0.000033698 -0.000047214 0.000004828 0.000049361 -0.000034423 0.000024624 0.000000589 0.000047577 0.000009528 0.000040771 0.000008325 -0.000008483 -0.000037687 0.000011671 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306.2075999999998 AuxInfo=1/0/N:14,15,21,23,20,24,17,19,16,22,8,12,13,11,18,10,7,9,6,5,2,3,4,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41OO1O1O1NCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s6;s8;s2s6;s9;s10s11;s7;s9;s9;s11;s12;s5s13;s13;s16;s17s20;s18;s19;s22s23;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288899 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:14,15,21,23,20,24,17,19,16,22,8,12,13,11,18,10,7,9,6,5,2,3,4,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41OO1O1O1NCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s6;s8;s2s6;s9;s10s11;s7;s9;s9;s11;s12;s5s13;s13;s16;s17s20;s18;s19;s22s23;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1306.inp" -scrdir="/scratch/" chk=000288899-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 000288899 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 16 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 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 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 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| 0.000172 0.000039 0.044053 0.011688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.167239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.7166155894 274 644 274 85 85 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:14,15,21,23,20,24,17,19,16,22,8,12,13,11,18,10,7,9,6,5,2,3,4,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41OO1O1O1NCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s6;s8;s2s6;s9;s10s11;s7;s9;s9;s11;s12;s5s13;s13;s16;s17s20;s18;s19;s22s23;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989307 0.000000 5.803028 5.897798 0.000000 4.084884 3.653396 2.276992 0.000000 4.518194 4.764638 1.290938 1.294120 0.000000 1.536698 2.423966 5.131509 3.187742 3.868218 0.000000 1.505902 2.846755 4.328743 2.657623 3.045487 1.504939 0.000000 2.599011 3.737490 5.397958 3.786058 4.254032 1.513072 2.647045 0.000000 3.457831 4.256312 6.866208 5.147964 5.750593 2.560863 3.961037 1.557537 0.000000 2.543283 1.265469 5.792032 3.567706 4.604559 1.524685 2.569371 2.582181 3.003120 0.000000 4.065678 3.707690 7.203247 5.236792 6.121252 2.948013 4.445132 2.522815 1.541530 2.554066 0.000000 3.704626 2.420303 6.741955 4.571910 5.640580 2.569916 3.911414 2.890416 2.582144 1.489925 1.431491 0.000000 2.537664 4.308842 3.681687 2.832790 2.531605 2.644391 1.501438 3.141859 4.633939 3.945112 5.428369 5.147001 0.000000 4.786985 5.706831 7.383711 5.992002 6.419799 3.886759 5.147134 2.512346 1.550247 4.441419 2.569381 3.859408 5.488635 0.000000 3.294026 4.658743 7.890501 6.141841 6.688588 3.091572 4.327116 2.552656 1.560722 3.567268 2.519528 3.337666 5.051931 2.533310 0.000000 5.452000 4.854595 8.340347 6.429509 7.341040 4.362578 5.855516 3.807029 2.583142 3.825082 1.416707 2.438596 6.808247 2.965925 3.376070 0.000000 4.909323 2.842647 7.532510 5.332027 6.528527 3.857827 5.039522 4.285873 3.890863 2.489617 2.478307 1.421799 6.349014 5.013973 4.563543 2.815465 0.000000 3.882384 5.061009 2.384652 2.385446 1.483864 3.632680 2.591833 3.928850 5.485920 4.764373 6.188222 5.887989 1.424391 6.133266 6.174754 7.496682 6.990171 0.000000 2.836137 5.317109 4.805841 4.244565 3.800560 3.449017 2.508419 3.707965 5.023988 4.878848 6.085808 6.008027 1.418624 5.752848 5.101860 7.444605 7.302374 2.421993 0.000000 6.325593 5.074106 8.982385 6.982360 8.034444 5.218729 6.654244 4.942803 3.885813 4.308764 2.466766 2.820111 7.747966 4.358204 4.587327 1.412042 2.432672 8.380693 8.514418 0.000000 6.104753 4.245089 8.622114 6.507677 7.680170 5.022483 6.316309 5.143793 4.407330 3.793201 2.866927 2.456102 7.556016 5.223274 5.084489 2.454501 1.404699 8.164123 8.458663 1.416368 0.000000 5.014958 6.467545 2.738793 3.635837 2.468001 4.907494 3.886961 4.976229 6.500122 6.134157 7.364745 7.204121 2.486239 6.925302 7.141583 8.634470 8.347103 1.414733 2.820829 9.598853 9.476481 0.000000 4.240645 6.663299 4.996447 5.054138 4.283129 4.761008 3.820798 4.789797 6.100693 6.214623 7.267548 7.293419 2.468837 6.576257 6.219378 8.578466 8.603086 2.800584 1.410245 9.706789 9.723977 2.438108 0.000000 5.158425 7.159690 4.144822 4.815306 3.767698 5.369993 4.366261 5.341212 6.769358 6.754338 7.843994 7.822975 2.867298 7.126121 7.160724 9.125874 9.071973 2.436807 2.451150 10.206754 10.188795 1.406350 1.415530 0.000000 2.180987 2.416442 4.292372 2.503000 3.085745 2.196577 1.097916 3.543121 4.756906 2.649714 4.950228 4.116951 2.229445 6.029848 5.129927 6.324108 5.002723 2.988454 3.312355 6.926055 6.366187 4.322703 4.546033 4.957606 0.000000 3.457607 4.034311 4.775013 3.304236 3.770873 2.134770 3.051744 1.109546 2.186630 2.942988 2.802117 3.121358 3.356258 2.698385 3.510238 3.925164 4.370607 3.738898 4.158297 4.968502 5.159792 4.756104 5.082233 5.344811 3.821003 0.000000 2.679263 4.563021 5.464087 4.203977 4.355818 2.152879 2.806187 1.105050 2.190473 3.506739 3.483885 3.952037 2.827491 2.749876 2.763213 4.691250 5.362724 3.677241 3.015280 5.920351 6.207497 4.492822 3.951150 4.607707 3.862279 1.786101 0.000000 4.815115 6.248066 7.312708 6.164741 6.378521 4.134606 5.175623 2.682560 2.185115 5.005143 3.515570 4.690871 5.241071 1.105661 2.812879 4.054157 5.948025 5.876442 5.278238 5.453469 6.272624 6.482929 5.929558 6.506745 6.167959 2.939244 2.453982 0.000000 5.346013 5.891634 7.023219 5.753173 6.188962 4.206877 5.422359 2.822564 2.211331 4.652605 2.799977 3.992730 5.702956 1.105456 3.512352 3.030816 5.017455 6.110846 6.153966 4.286090 5.145913 6.883607 6.910222 7.252938 6.236576 2.549921 3.197690 1.790017 0.000000 5.546352 6.375973 8.476017 7.024105 7.505147 4.749654 6.080752 3.495141 2.214898 5.126857 2.913674 4.327183 6.505723 1.104382 2.740280 2.850423 5.322214 7.215354 6.691470 4.207012 5.284026 8.004268 7.520469 8.143716 6.936143 3.758421 3.732212 1.776566 1.791351 0.000000 4.315612 5.360404 8.900262 7.106687 7.714837 4.086882 5.384056 3.519086 2.205024 4.301381 2.768349 3.750881 6.154119 2.797420 1.104909 3.163845 4.759939 7.257600 6.187902 4.310491 4.999977 8.219942 7.275316 8.227534 6.128197 4.360198 3.784140 3.221338 3.789179 2.550333 0.000000 2.651923 3.977799 7.828191 5.948088 6.569736 2.765230 3.886687 2.811889 2.221400 3.076635 2.785599 3.125701 4.827555 3.511286 1.103273 3.799089 4.287503 6.064744 4.916593 4.796531 5.005889 7.128388 6.163653 7.170644 4.548823 3.847595 3.109768 3.807141 4.389532 3.787936 1.788738 0.000000 3.408408 5.377339 7.949452 6.426928 6.771493 3.483815 4.463369 2.798970 2.199933 4.313919 3.487217 4.307292 4.893422 2.749124 1.105983 4.342416 5.601387 6.039544 4.657117 5.623011 6.163603 6.831347 5.625561 6.651183 5.392864 3.784193 2.551770 2.574350 3.798318 3.010647 1.793088 1.785461 0.000000 6.036351 5.830256 8.894876 7.131179 7.926452 5.011830 6.502206 4.177897 2.791887 4.723830 2.177740 3.437042 7.300627 2.617686 3.488484 1.094260 3.909502 7.978891 7.803121 2.164066 3.436935 9.006819 8.839597 9.401395 7.094843 4.292230 4.889031 3.678832 2.712485 2.156040 3.080843 4.164243 4.298504 0.000000 5.078543 2.476469 7.454723 5.229437 6.487030 4.151635 5.080066 4.884020 4.742851 2.644585 3.453357 2.161871 6.459905 5.963943 5.339807 3.909969 1.095075 7.054372 7.496146 3.438682 2.186410 8.451920 8.818404 9.246252 4.805445 4.954235 5.939685 6.836285 5.958475 6.348633 5.626445 4.891567 6.339124 5.004156 0.000000 2.371980 5.209191 5.774948 4.904260 4.678658 3.372979 2.660450 3.705098 4.785091 4.754156 5.879757 5.842045 2.153971 5.623753 4.539612 7.225376 7.148527 3.407176 1.093780 8.308850 8.281634 3.914504 2.184857 3.448059 3.485452 4.412581 3.012167 5.166590 6.202486 6.449648 5.585922 4.251702 4.037332 7.568237 7.373290 0.000000 7.382289 6.147534 9.930477 7.990277 9.028948 6.286380 7.733555 5.909135 4.755759 5.404737 3.452564 3.916076 8.792375 4.979911 5.397866 2.173755 3.427619 9.396301 9.532310 1.096002 2.181281 10.582243 10.694221 11.183590 8.019525 5.892990 6.842750 6.077927 4.850200 4.638066 4.957797 5.693390 6.397028 2.482145 4.351850 9.318452 0.000000 7.040282 4.902150 9.342858 7.240283 8.460205 5.992066 7.208643 6.203347 5.502152 4.664516 3.961830 3.450334 8.486550 6.285122 6.135611 3.447257 2.175336 9.047594 9.439744 2.184714 1.094915 10.380828 10.717992 11.150668 7.143891 6.175422 7.277606 7.346787 6.157570 6.297320 5.996507 6.001875 7.224945 4.338999 2.532398 9.271278 2.517325 0.000000 5.987546 7.134996 2.352665 3.915467 2.630890 5.727698 4.752268 5.751073 7.269105 6.845249 8.048000 7.863277 3.458975 7.600036 8.044898 9.260892 8.927290 2.162648 3.913280 10.169839 10.024875 1.093053 3.443231 2.190307 5.067254 5.357602 5.350020 7.187037 7.421225 8.692794 9.106022 8.071726 7.777015 9.633301 8.999395 5.006767 11.126229 10.886552 0.000000 4.828728 7.478148 6.065702 6.128286 5.378299 5.529652 4.679439 5.486229 6.648858 7.002480 7.917354 8.038547 3.453682 7.047696 6.563558 9.196224 9.381512 3.895760 2.171616 10.381059 10.470158 3.431656 1.095208 2.180654 5.428197 5.890620 4.545333 6.295895 7.487047 7.907295 7.563161 6.529506 5.826873 9.380045 9.637036 2.515097 11.345604 11.486155 4.355549 0.000000 6.216371 8.250914 4.785810 5.771941 4.637624 6.443261 5.460443 6.324311 7.711637 7.838052 8.838396 8.876568 3.961780 7.938689 8.090299 10.086323 10.132913 3.430453 3.444955 11.197576 11.224810 2.170503 2.185492 1.094483 6.032825 6.286586 5.534368 7.236639 8.039266 8.935231 9.133642 8.154198 7.505327 10.302375 10.321880 4.357680 12.151804 12.192594 2.529992 2.520002 0.000000 C19H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:14,15,21,23,20,24,17,19,16,22,8,12,13,11,18,10,7,9,6,5,2,3,4,1/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41OO1O1O1NCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s6;s8;s2s6;s9;s10s11;s7;s9;s9;s11;s12;s5s13;s13;s16;s17s20;s18;s19;s22s23;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4548674 0.1524920 0.1366705 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 13894 LenP2D= 44205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.84797299840 -1087.23665110927 0.611321889140 -1085.84336442015 1.393286689116 -1088.08104450508 -2.237680084931 -1088.01177008239 0.069274422688 -1088.25493615206 -0.243166069665 -1088.35268145962 -0.097745307561 -1088.36695108448 -0.014269624857 -1088.36950219741 -0.002551112934 -1088.36987015304 -0.000367955627 -1088.36990816472 -0.000038011688 -1088.36994081906 -0.000032654337 -1088.36996348201 -0.000022662947 -1088.36996706919 -0.000003587184 -1088.36995704800 0.000010021190 -1088.36995629980 0.000000748202 -1088.36995715431 -0.000000854510 -1088.36995638904 0.000000765273 -1088.36995778306 -0.000001394027 -1088.36995784588 -0.000000062812 -1088.36995784810 -0.000000002222 -1088.36995784812 -0.000000000018 -1088.36995784815 -0.000000000037 -1088.36995784811 0.000000000039 -1088.36995785 24 1.083172256938e+03 -6.579625756231e+03 2.387366925855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132172. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.62D+02 1.14D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 7.80D+02 1.09D+01. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.52D+00 9.05D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 8.14D-04 2.08D-03. 90 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.51D-07 3.14D-05. 16 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.31D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 6.98D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 601 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.701 27.868 218.027 1.876 1.365 162.059 552.056 48.097 465.231 -13.928 6.808 348.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5096.700S 2018-04-14T02:05:17.000+02:00 -18.80548 -18.80478 -18.78638 -18.76048 -14.21637 -9.99376 -9.98626 -9.97543 -9.97185 -9.96114 -9.94418 -9.94281 -9.94053 -9.93697 -9.93551 -9.93414 -9.92610 -9.92468 -9.91813 -9.91754 -9.91744 -9.91479 -9.89723 -9.89102 -1.11476 -0.98020 -0.95876 -0.94937 -0.82558 -0.80367 -0.76053 -0.74786 -0.72500 -0.70863 -0.68539 -0.67651 -0.65718 -0.62822 -0.61925 -0.60581 -0.57375 -0.57004 -0.56138 -0.54060 -0.51895 -0.50041 -0.48052 -0.47834 -0.47036 -0.46139 -0.45760 -0.44230 -0.43386 -0.42905 -0.42527 -0.41431 -0.40817 -0.39999 -0.39622 -0.39041 -0.38668 -0.36817 -0.36154 -0.36024 -0.35556 -0.34921 -0.34577 -0.34159 -0.33599 -0.33364 -0.32915 -0.32213 -0.30974 -0.29998 -0.29351 -0.28389 -0.27360 -0.26560 -0.26020 -0.25067 -0.24251 -0.23966 -0.23638 -0.23449 -0.20661 -0.14324 -0.10971 -0.07125 -0.05657 -0.04991 -0.02459 0.03195 0.05084 0.05459 0.06700 0.07206 0.08741 0.09137 0.09677 0.10181 0.10306 0.11140 0.11859 0.12401 0.12656 0.12854 0.13110 0.13729 0.14148 0.15300 0.15382 0.15763 0.16281 0.16528 0.16964 0.17706 0.17961 0.18545 0.18961 0.19343 0.20140 0.20667 0.21926 0.22329 0.22852 0.23262 0.23695 0.23932 0.24662 0.25038 0.25980 0.26635 0.26905 0.27222 0.27838 0.29411 0.30235 0.30483 0.30988 0.31317 0.31837 0.32756 0.32939 0.33473 0.33842 0.34041 0.34937 0.35016 0.35428 0.36112 0.36454 0.36786 0.37093 0.37589 0.37643 0.38470 0.38777 0.39491 0.40132 0.40361 0.40980 0.41497 0.42774 0.43595 0.44049 0.45376 0.45963 0.46560 0.47187 0.47834 0.48086 0.48442 0.49004 0.51029 0.52109 0.52760 0.53793 0.54881 0.56009 0.57301 0.57871 0.58188 0.58960 0.59635 0.61008 0.61142 0.61648 0.61999 0.63388 0.64913 0.67368 0.67809 0.68780 0.68982 0.70295 0.72293 0.73103 0.73998 0.75633 0.76465 0.79177 0.81330 0.82079 0.83181 0.84176 0.87295 0.87627 0.88901 0.91600 0.91656 0.93083 0.94105 0.95304 0.96241 0.96498 0.97406 0.99452 1.00310 1.01654 1.02047 1.03941 1.04556 1.07015 1.08117 1.10044 1.10849 1.12965 1.14053 1.15495 1.15970 1.17432 1.20367 1.21597 1.22053 1.22948 1.25508 1.27205 1.28710 1.30508 1.33661 1.35122 1.35732 1.42347 1.44928 1.46329 1.48078 1.59219 1.68886 1.73047 1.78908 22.26904 22.35963 22.48861 22.51529 22.54856 22.56619 22.57872 22.59315 22.63115 22.63526 22.64208 22.65481 22.66500 22.68811 22.69691 22.71521 22.72436 22.74678 22.78192 31.34168 41.45321 41.52402 41.54850 41.57207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.282884 -0.196920 -0.203833 -0.195683 0.015336 0.192250 -0.271575 -0.576020 0.167745 0.020790 0.392680 0.131425 0.317800 -0.762860 -0.724095 -0.383349 -0.354695 0.178855 -0.337275 -0.240604 -0.247994 -0.375915 -0.228696 -0.211190 0.301836 0.242111 0.230697 0.221297 0.226952 0.217860 0.214986 0.252983 0.216186 0.237300 0.283088 0.289946 0.231006 0.238274 0.287251 0.241179 0.243757 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 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.282884 -0.196920 -0.203833 -0.195683 0.015336 0.192250 0.030261 -0.103213 0.167745 0.020790 0.392680 0.131425 0.317800 -0.096750 -0.039940 -0.146048 -0.071607 0.178855 -0.047330 -0.009599 -0.009721 -0.088664 0.012483 0.032566 0.00000 -3.21579204e-02 2.25423003e+00 -9.26858685e-01 3.05701275e+02 2.78683013e+01 2.18027384e+02 1.87632648e+00 1.36484324e+00 1.62058857e+02 -6.4162 0.0007 0.0008 0.0010 4.2430 11.9486 22.0010 25.0486 43.0776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5597 24.6724 43.0388 58.4479 76.1371 105.6289 110.7557 126.1936 153.8596 179.6114 205.9011 223.8595 230.8622 256.3356 267.5700 284.5213 295.4181 309.9974 332.4997 347.6491 368.1216 381.0673 391.6248 410.5483 432.3309 443.7181 471.2613 498.3438 523.2663 538.2444 550.9201 587.8460 610.7109 632.6083 654.5982 666.7565 674.5369 687.5505 711.6138 734.6623 770.0145 771.6736 780.7981 792.0618 798.5274 826.4662 837.2741 863.5790 895.9798 905.0997 919.5685 938.1005 951.7252 967.2681 978.0161 987.9580 1005.1142 1009.0428 1012.4188 1035.3269 1037.9593 1054.1155 1062.7937 1083.3786 1107.8645 1136.9580 1141.1764 1158.5072 1172.3781 1177.9821 1200.2688 1207.1284 1213.5131 1225.0976 1251.8853 1264.7901 1278.1852 1287.9412 1305.5124 1322.1085 1364.2233 1376.5587 1380.5808 1384.4591 1392.4795 1401.3673 1432.5571 1437.9013 1442.4136 1462.3553 1465.7002 1471.4229 1472.8903 1486.4232 1489.6747 1566.7440 1577.0341 1581.5807 1611.5763 1614.5809 2976.4044 2977.7747 2981.5614 3052.3630 3070.4484 3076.4131 3079.5743 3092.3410 3098.5213 3130.7025 3143.4552 3146.3869 3156.9270 3161.3114 3169.0252 3173.4892 3186.0910 8.3345 4.9835 7.5323 6.6284 7.7893 3.7178 3.9658 4.4808 3.5605 5.8372 1.2865 5.6996 5.0476 1.1176 4.4678 2.2997 4.1162 4.2200 3.0614 4.7836 3.1933 6.6074 7.4522 4.0862 3.7337 4.0320 4.6378 3.8413 4.5889 4.5268 3.2113 4.9310 5.3295 5.7883 5.8502 7.0258 4.9801 5.2378 3.8722 4.1757 4.4900 2.3531 2.6485 1.5326 3.3359 4.9507 4.5831 3.3576 1.4499 1.4171 2.1360 1.4307 2.7560 2.2204 1.3942 1.3609 1.3504 1.3403 1.4050 2.2675 2.6319 1.8616 3.0350 2.1331 1.6109 1.9239 1.8380 2.7283 1.1269 1.0840 2.1763 2.0477 5.1332 2.4361 1.8724 1.8177 1.4353 1.9911 2.3714 1.9113 7.9513 6.5925 1.2539 4.4856 3.3764 1.3902 2.5301 2.1883 1.1331 1.0540 1.3767 1.4240 2.7065 1.1727 1.0602 8.4107 6.5911 7.9951 6.9081 6.8464 1.0577 1.0367 1.0395 1.0976 1.0995 1.0992 1.1000 1.0998 1.0872 1.0859 1.0870 1.0892 1.0941 1.0914 1.1004 1.0957 1.0975 0.0023 0.0018 0.0082 0.0133 0.0266 0.0244 0.0287 0.0420 0.0497 0.1109 0.0321 0.1683 0.1585 0.0433 0.1885 0.1097 0.2117 0.2389 0.1994 0.3406 0.2550 0.5653 0.6734 0.4058 0.4112 0.4677 0.6069 0.5621 0.7403 0.7727 0.5743 1.0040 1.1711 1.3648 1.4770 1.8403 1.3350 1.4588 1.1553 1.3279 1.5685 0.8256 0.9513 0.5665 1.2533 1.9924 1.8930 1.4753 0.6858 0.6840 1.0642 0.7418 1.4708 1.2240 0.7857 0.7826 0.8038 0.8041 0.8485 1.4320 1.6706 1.2188 2.0198 1.4751 1.1649 1.4653 1.4103 2.1574 0.9126 0.8862 1.8472 1.7581 4.4538 2.1542 1.7289 1.7132 1.3816 1.9460 2.3814 1.9684 8.7189 7.3602 1.4081 5.0656 3.8572 1.6085 3.0592 2.6657 1.3889 1.3280 1.7426 1.8165 3.4594 1.5266 1.3861 12.1640 9.6580 11.7830 10.5708 10.5155 5.5207 5.4161 5.4444 6.0253 6.1072 6.1294 6.1464 6.1966 6.1497 6.2707 6.3286 6.3528 6.4243 6.4263 6.5110 6.5013 6.5642 1.7507 1.0689 1.0265 0.5090 0.3233 1.2133 3.2915 0.3793 0.7068 3.5475 0.7255 1.2656 3.1738 0.4655 1.6525 1.1239 0.7505 0.8009 1.2792 8.8850 0.2326 3.0049 3.3923 0.8721 1.0938 2.0723 0.1344 8.9866 2.0533 1.5210 11.6505 8.9239 7.7024 1.8284 12.8412 4.2152 49.3882 9.0110 18.8758 8.3297 5.7391 44.4381 13.8963 54.8813 3.9964 12.1477 23.9278 17.3929 0.6380 3.0885 8.8515 1.4811 5.6590 21.5800 2.6624 3.0951 0.2056 0.4189 1.1305 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