Gaussian 09 GINC-KIMIK2075 CBGUSER 000043749 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.2/rA:38OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s1s5;s1s6;s2s7;;s4s11;;s11;s11;s13s14;s13s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21849.inp" -scrdir="/scratch/" chk=000043749.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043749 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 18 18 18 8 9 4 10 5 6 7 12 8 19 20 9 21 22 10 23 24 25 26 27 28 29 30 12 14 15 31 16 17 18 16 32 17 33 34 35 36 37 38 1.4281 1.4281 1.401 1.4216 1.4694 1.4695 1.4614 1.293 1.5261 1.0976 1.0929 1.5261 1.096 1.0979 1.5203 1.0983 1.0979 1.0969 1.0948 1.0947 1.0968 1.0971 1.0937 1.4721 1.3859 1.3862 1.1058 1.395 1.395 1.4916 1.3949 1.0864 1.3949 1.0862 1.0868 1.0869 1.0953 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 5 5 6 2 3 3 3 8 8 19 3 3 3 9 9 21 3 3 3 10 10 23 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 7 7 29 12 12 14 4 4 11 16 16 17 11 11 16 11 11 17 13 13 14 13 13 15 13 13 13 36 36 37 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 10 6 7 7 12 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 14 15 15 11 31 31 17 18 18 16 32 32 17 33 33 14 34 34 15 35 35 36 37 38 37 38 38 110.8113 108.0254 110.0369 110.7921 110.7957 108.5642 109.822 110.514 112.3873 109.5674 105.915 108.5069 109.8443 110.3388 110.2641 108.8999 109.3924 108.0634 110.6774 111.86 110.1116 109.845 108.2177 105.9632 110.369 109.4884 107.6275 111.7078 109.9361 107.5878 110.3883 107.6803 109.5016 109.9015 111.653 107.5955 108.7504 109.344 106.595 110.6109 112.3539 109.0735 119.3746 119.3531 121.2723 122.2401 120.9453 116.8146 119.9946 119.9968 120.0085 119.3712 121.3145 119.3143 119.3664 122.1361 118.4975 119.9976 120.6803 119.3221 119.9979 120.665 119.337 111.1433 110.0715 111.1453 108.704 106.982 108.6938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 4 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 2 2 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 14 14 15 15 12 12 15 15 12 12 14 14 17 17 18 18 16 16 18 18 16 16 16 17 17 17 11 11 32 32 11 11 33 33 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 9 9 9 4 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 5 25 26 6 27 28 12 7 29 30 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 11 31 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 4 31 4 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 36 37 38 36 37 38 13 34 13 34 13 35 13 35 59.778 -63.5832 179.7521 -59.7358 -179.7114 63.5782 179.9996 -179.9996 -59.1249 58.6504 56.6581 -64.3382 174.2853 179.5268 58.5305 -62.8459 -56.619 -176.6879 64.0136 -179.4857 60.4454 -58.8531 61.7691 -61.0766 -178.6235 -175.8029 61.3514 -56.1955 -179.985 0.0092 -58.0352 64.0272 -176.6086 63.5295 -174.4082 -55.0439 -179.6207 -57.5584 61.8058 57.9516 176.5804 -64.1035 178.891 -62.4801 56.8359 -63.2063 55.4225 174.7386 179.2607 59.1685 -62.9828 -56.7307 -176.823 61.0258 58.5211 -61.5712 176.2776 -179.9563 0.0493 0.0267 -179.9677 179.9813 0.0198 -0.0014 -179.9629 -179.9831 -0.006 -0.0004 179.9767 0.0082 179.9009 179.9623 -0.145 -0.01 -179.901 -179.9641 0.1449 -30.5159 89.9725 -149.5506 149.4382 -90.0733 30.4036 -0.0025 -179.8967 179.9598 0.0656 0.0061 179.8985 -179.9719 -0.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 8628 LenP2D= 27411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00417 0.00629 0.00766 0.01025 0.01135 0.01368 0.01453 0.01630 0.01755 0.01921 0.02156 0.02157 0.02162 0.02183 0.02213 0.02220 0.02253 0.02290 0.02568 0.03308 0.04400 0.04591 0.04842 0.05054 0.05242 0.05576 0.05601 0.05710 0.05788 0.06029 0.06339 0.06362 0.07180 0.07289 0.08663 0.08973 0.09024 0.09288 0.09377 0.10897 0.11192 0.11624 0.11665 0.12890 0.13349 0.13384 0.15416 0.15741 0.15997 0.16000 0.16000 0.16001 0.16011 0.16043 0.16216 0.16399 0.18655 0.21310 0.21937 0.22011 0.22537 0.22954 0.23144 0.23733 0.24878 0.25018 0.27079 0.28422 0.28883 0.29873 0.30724 0.33124 0.33620 0.33860 0.33932 0.33951 0.34015 0.34035 0.34038 0.34090 0.34166 0.34194 0.34219 0.34268 0.34280 0.34346 0.34465 0.34503 0.34567 0.34953 0.35180 0.35206 0.35245 0.35366 0.35600 0.37093 0.39564 0.40230 0.42266 0.42410 0.43348 0.46406 0.47424 0.47876 0.49483 0.49954 0.71504 RFO step: Lambda=-9.70249109D-08. 1 2 3 0.00147129 0.00000290 0.00000000 0.00000271 0.00000012 0.00000012 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 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 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 2.78195 2.78308 2.76217 2.79256 2.81130 2.80982 2.80064 2.48883 2.90543 2.11623 2.08879 2.90455 2.09075 2.11551 2.90235 2.11215 2.08939 2.10029 2.08358 2.08361 2.10037 2.08830 2.08979 2.77555 2.68655 2.69213 2.08368 2.68013 2.68902 2.86858 2.66483 2.07357 2.65709 2.06903 2.07248 2.07312 2.08654 2.09345 2.08702 1.91032 1.89158 1.91877 1.97657 1.96183 1.91402 1.91943 1.93964 1.91391 1.90475 1.90217 1.88325 1.91877 1.90104 1.94819 1.90778 1.90162 1.88585 1.94075 1.96377 1.88975 1.91163 1.88489 1.86991 1.94235 1.91434 1.84158 1.91005 1.93947 1.91506 1.94054 1.84207 1.91423 1.94032 1.91050 1.91519 1.84232 1.92023 1.90019 1.92856 1.96719 1.90431 2.07719 2.13871 2.06728 2.11679 2.10427 2.06212 2.05911 2.11337 2.11055 2.10768 2.08484 2.09065 2.10091 2.07456 2.10771 2.11222 2.08389 2.08708 2.11915 2.07863 2.08540 1.94716 1.93706 1.94656 1.87216 1.88703 1.87033 1.01049 -1.10565 3.11596 -1.01302 -3.11882 1.10243 3.10440 3.08991 -1.11231 0.97377 1.00242 -1.10868 3.09386 -3.07007 1.10202 -0.97862 -1.00556 -3.09552 1.10679 3.05867 0.96871 -1.11217 1.33371 -0.81810 -2.88140 -2.76173 1.36964 -0.69365 3.13681 -0.00483 -1.01428 1.10436 -3.06115 1.11765 -3.04689 -0.92922 -3.11284 -0.99420 1.12348 1.02005 3.06691 -1.09758 3.10590 -1.13042 0.98828 -1.12005 0.92682 3.04551 3.07651 1.00108 -1.13464 -1.02530 -3.10073 1.04674 1.00551 -1.06992 3.07755 3.13404 -0.00750 -0.00368 3.13796 -3.13815 -0.00144 -0.00026 3.13644 3.13833 0.00091 0.00059 -3.13684 0.00557 -3.13453 -3.11706 0.02603 -0.00526 3.13504 3.11740 -0.02549 -0.48402 1.60280 -2.59629 2.67709 -1.51927 0.56483 -0.00290 3.13720 -3.13958 0.00051 0.00224 -3.13805 3.13959 -0.00071 0.00001 0.00003 0.00005 0.00006 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00015 0.00001 0.00014 -0.00008 0.00011 -0.00002 0.00015 -0.00001 -0.00003 0.00003 -0.00009 0.00001 -0.00004 -0.00005 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00022 0.00009 0.00007 -0.00006 -0.00002 0.00001 -0.00012 -0.00013 0.00002 -0.00020 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00007 0.00007 0.00004 0.00005 -0.00004 0.00001 -0.00005 0.00005 -0.00010 0.00026 -0.00013 -0.00003 -0.00009 -0.00005 -0.00004 0.00000 0.00020 -0.00002 0.00005 0.00004 -0.00007 -0.00028 0.00010 0.00018 0.00011 -0.00004 -0.00018 -0.00012 0.00000 0.00024 0.00002 -0.00017 -0.00010 0.00008 -0.00003 0.00020 -0.00011 -0.00020 -0.00003 0.00036 0.00004 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0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00007 0.00003 -0.00006 0.00003 -0.00002 0.00026 -0.00018 -0.00004 -0.00007 -0.00007 -0.00004 0.00003 0.00016 0.00000 0.00008 0.00008 -0.00012 -0.00026 0.00010 0.00013 0.00013 -0.00003 -0.00020 -0.00005 -0.00004 0.00019 -0.00002 -0.00020 -0.00012 0.00013 0.00002 0.00018 -0.00012 -0.00020 -0.00007 0.00037 0.00001 -0.00001 0.00000 0.00012 -0.00012 0.00003 -0.00018 0.00015 -0.00005 0.00011 -0.00006 0.00006 -0.00011 0.00005 0.00006 -0.00021 0.00015 0.00002 -0.00005 0.00003 0.00004 -0.00007 0.00003 0.00002 -0.00003 0.00004 0.00002 0.00008 -0.00013 -0.00025 -0.00025 -0.00035 0.00015 0.00012 0.00008 0.00062 0.00118 0.00145 0.00128 0.00011 -0.00019 -0.00015 0.00004 -0.00026 -0.00023 -0.00030 -0.00025 -0.00017 -0.00027 -0.00022 -0.00014 0.00004 0.00027 0.00014 0.00001 0.00024 0.00011 -0.00006 -0.00034 0.00011 0.00013 0.00030 0.00028 0.00030 0.00047 0.00028 0.00030 0.00047 0.00011 -0.00006 0.00027 0.00000 -0.00018 0.00015 0.00010 -0.00008 0.00025 0.00133 0.00144 0.00118 0.00130 0.00141 0.00115 0.00137 0.00148 0.00121 -0.00225 -0.00198 -0.00218 -0.00191 0.00017 0.00008 0.00011 0.00002 -0.00016 -0.00015 -0.00009 -0.00008 -0.00001 0.00002 0.00007 0.00010 0.00002 0.00003 -0.00005 -0.00004 0.00511 0.00513 0.00497 0.00519 0.00521 0.00505 -0.00006 -0.00009 0.00003 0.00000 0.00003 0.00002 0.00002 0.00001 2.78205 2.78329 2.76217 2.79282 2.81116 2.80993 2.80057 2.48899 2.90540 2.11618 2.08882 2.90441 2.09075 2.11544 2.90224 2.11214 2.08934 2.10024 2.08354 2.08358 2.10030 2.08824 2.08978 2.77537 2.68659 2.69220 2.08363 2.68008 2.68905 2.86845 2.66475 2.07357 2.65691 2.06904 2.07247 2.07313 2.08648 2.09346 2.08702 1.91031 1.89153 1.91878 1.97658 1.96176 1.91405 1.91937 1.93967 1.91389 1.90500 1.90199 1.88321 1.91870 1.90097 1.94815 1.90780 1.90178 1.88584 1.94083 1.96385 1.88963 1.91136 1.88499 1.87004 1.94248 1.91431 1.84138 1.91000 1.93943 1.91525 1.94052 1.84187 1.91411 1.94046 1.91052 1.91538 1.84220 1.92003 1.90012 1.92893 1.96720 1.90430 2.07720 2.13883 2.06715 2.11682 2.10409 2.06228 2.05906 2.11348 2.11048 2.10774 2.08473 2.09070 2.10097 2.07435 2.10786 2.11224 2.08384 2.08711 2.11919 2.07857 2.08542 1.94718 1.93703 1.94660 1.87218 1.88711 1.87020 1.01024 -1.10590 3.11561 -1.01287 -3.11870 1.10250 3.10502 3.09110 -1.11086 0.97505 1.00254 -1.10887 3.09371 -3.07003 1.10175 -0.97885 -1.00586 -3.09577 1.10662 3.05839 0.96849 -1.11231 1.33375 -0.81783 -2.88126 -2.76172 1.36988 -0.69354 3.13675 -0.00517 -1.01417 1.10449 -3.06084 1.11794 -3.04659 -0.92874 -3.11256 -0.99390 1.12395 1.02016 3.06685 -1.09731 3.10590 -1.13060 0.98843 -1.11995 0.92674 3.04576 3.07784 1.00253 -1.13346 -1.02400 -3.09931 1.04789 1.00688 -1.06844 3.07876 3.13179 -0.00948 -0.00586 3.13605 -3.13798 -0.00136 -0.00016 3.13646 3.13817 0.00076 0.00049 -3.13692 0.00556 -3.13451 -3.11699 0.02612 -0.00524 3.13507 3.11735 -0.02553 -0.47891 1.60793 -2.59131 2.68229 -1.51406 0.56988 -0.00296 3.13711 -3.13955 0.00051 0.00227 -3.13803 3.13960 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.008388 0.001471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.461067e-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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 18 18 18 8 9 4 10 5 6 7 12 8 19 20 9 21 22 10 23 24 25 26 27 28 29 30 12 14 15 31 16 17 18 16 32 17 33 34 35 36 37 38 1.4721 1.4727 1.4617 1.4778 1.4877 1.4869 1.482 1.317 1.5375 1.1199 1.1053 1.537 1.1064 1.1195 1.5359 1.1177 1.1057 1.1114 1.1026 1.1026 1.1115 1.1051 1.1059 1.4688 1.4217 1.4246 1.1026 1.4183 1.423 1.518 1.4102 1.0973 1.4061 1.0949 1.0967 1.097 1.1041 1.1078 1.1044 -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 8 4 5 5 6 2 3 3 3 8 8 19 3 3 3 9 9 21 3 3 3 10 10 23 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 7 7 29 12 12 14 4 4 11 16 16 17 11 11 16 11 11 17 13 13 14 13 13 15 13 13 13 36 36 37 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 10 6 7 7 12 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 14 15 15 11 31 31 17 18 18 16 32 32 17 33 33 14 34 34 15 35 35 36 37 38 37 38 38 109.4531 108.3795 109.9374 113.2492 112.4046 109.6654 109.9751 111.1329 109.6588 109.1339 108.9862 107.9024 109.9371 108.9216 111.623 109.3075 108.9548 108.0512 111.1971 112.5158 108.2745 109.5281 107.9962 107.1382 111.2883 109.6837 105.5148 109.4379 111.1236 109.7248 111.1848 105.5426 109.6771 111.1723 109.4635 109.7325 105.5572 110.0208 108.8726 110.4985 112.7115 109.1091 119.0143 122.5391 118.4462 121.2831 120.5658 118.151 117.9784 121.0871 120.9253 120.7613 119.4527 119.7855 120.3733 118.8636 120.7626 121.0214 119.3978 119.5807 121.4186 119.0969 119.4844 111.5642 110.9855 111.5298 107.2668 108.119 107.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 4 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 2 2 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 14 14 15 15 12 12 15 15 12 12 14 14 17 17 18 18 16 16 18 18 16 16 16 17 17 17 11 11 32 32 11 11 33 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 8 8 8 9 9 9 4 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 5 25 26 6 27 28 12 7 29 30 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 11 31 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 4 31 4 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 36 37 38 36 37 38 13 34 13 34 13 35 13 57.8966 -63.3491 178.5315 -58.0415 -178.6951 63.1644 177.869 177.039 -63.7304 55.7931 57.4346 -63.5227 177.2654 -175.9019 63.1409 -56.0711 -57.6143 -177.3601 63.4145 175.2486 55.5029 -63.7225 76.416 -46.8739 -165.0918 -158.2355 78.4746 -39.7433 179.7258 -0.277 -58.1139 63.2754 -175.3909 64.0368 -174.5739 -53.2401 -178.3527 -56.9634 64.3704 58.4444 175.7213 -62.8865 177.955 -64.7681 56.6241 -64.1741 53.1028 174.495 176.2712 57.3578 -65.0099 -58.7452 -177.6586 59.9737 57.6116 -61.3018 176.3305 179.5673 -0.43 -0.2109 179.7918 -179.8025 -0.0827 -0.0151 179.7047 179.8131 0.052 0.0337 -179.7274 0.3189 -179.5954 -178.5944 1.4913 -0.3013 179.6246 178.6138 -1.4603 -27.7325 91.8335 -148.7562 153.3862 -87.0478 32.3625 -0.1661 179.7481 -179.885 0.0292 0.1285 -179.7971 179.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 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4.386002 5.854203 1.517985 3.856073 3.857467 2.557149 2.559161 0.000000 2.771115 4.729889 2.160686 5.781831 1.119861 2.737791 2.791550 2.178686 3.304154 3.666761 8.098188 6.831066 10.749810 9.243736 8.422740 10.488167 9.770387 12.186566 0.000000 3.428236 4.107877 2.131048 4.816112 1.105341 3.397718 2.707617 2.165974 3.857015 2.801901 7.138072 6.030252 9.624782 8.421991 7.209636 9.560331 8.511337 11.010290 1.799132 0.000000 3.430932 4.802303 2.121752 6.093572 3.392908 1.106377 2.675641 3.856177 2.170491 3.944617 8.378032 6.989129 11.164465 9.391878 8.926059 10.721873 10.313089 12.656545 3.751691 4.230939 0.000000 2.767455 5.125688 2.165837 6.485516 2.743799 1.119479 2.787574 3.304174 2.175659 4.270253 8.803178 7.378718 11.631429 9.808384 9.380332 11.162624 10.785035 13.133881 2.569422 3.761438 1.801356 0.000000 4.607518 2.626203 2.171255 3.969359 2.690960 2.919412 1.117703 4.158869 4.308281 2.180770 6.189014 4.779669 9.007931 7.177691 6.834345 8.518986 8.227715 10.507113 2.541252 2.930283 3.279950 2.803297 0.000000 4.816411 2.588210 2.108688 3.964620 3.403098 2.551611 1.105660 4.581482 3.996810 2.151891 6.176918 4.752022 9.009560 7.147134 6.850662 8.498119 8.246187 10.518174 3.696047 3.757508 2.288935 2.891593 1.788873 0.000000 2.122427 5.937781 2.751421 6.672515 2.176340 3.281328 4.108050 1.111425 2.679796 4.473056 9.040456 7.946110 11.467638 10.369300 9.001621 11.487255 10.270297 12.823531 3.098156 2.477018 4.075562 3.994289 4.681160 4.798379 0.000000 2.061855 6.546608 3.442081 7.343173 2.191208 3.848453 4.657252 1.102582 3.332163 5.192706 9.679765 8.561893 12.124613 10.967551 9.695425 12.102243 10.962948 13.479961 2.484648 2.546522 4.888604 4.089158 4.820029 5.510467 1.810560 0.000000 2.062745 6.997721 3.441207 8.220258 3.850735 2.191424 4.645802 3.332308 1.102597 5.875826 10.608523 9.250367 13.352484 11.715372 11.002313 13.020979 12.381302 14.824465 4.091827 4.890324 2.554799 2.481100 5.041510 4.669031 3.666671 4.112804 0.000000 2.122893 6.235478 2.747011 7.257666 3.277983 2.176296 4.096287 2.678308 1.111466 4.951359 9.642867 8.393324 12.256614 10.846028 9.860061 12.072359 11.194040 13.682989 3.991267 4.073176 2.480300 3.096047 4.815480 4.224014 2.471492 3.666300 1.810692 0.000000 5.434371 2.126774 2.735511 2.663768 3.560535 3.971912 2.183750 4.601168 4.919621 1.105081 4.981666 3.859724 7.556197 6.247418 5.180444 7.407847 6.531766 8.992726 4.317548 3.233114 3.967049 4.686180 3.103834 2.501909 4.360865 5.432109 5.890687 4.701646 0.000000 5.308248 2.112806 2.828855 2.580755 2.930152 4.272610 2.212088 4.228148 5.234995 1.105871 4.913809 3.816521 7.470172 6.206628 5.068811 7.353109 6.420433 8.895996 3.425023 2.238348 4.660916 4.688415 2.556131 3.098042 4.272495 4.773350 6.252631 5.293525 1.801192 0.000000 8.963785 2.407820 6.096606 2.104128 6.788214 7.049617 4.679956 8.230670 8.443163 3.866562 2.213868 1.102634 4.934508 2.692215 3.509143 4.100093 4.669347 6.427128 6.937702 6.407066 6.868030 7.214762 4.649949 4.590973 8.337119 8.886556 9.222746 8.549829 4.298729 4.300493 0.000000 11.362216 4.769574 8.495980 4.007732 9.129299 9.469340 7.098562 10.562387 10.852098 6.172080 2.181570 2.693752 3.451750 1.097287 3.441530 2.174840 3.910269 4.730825 9.270242 8.644282 9.246184 9.630410 7.041088 6.988044 10.616509 11.168626 11.635475 10.909830 6.477157 6.467326 2.425875 0.000000 9.519714 4.051474 6.960393 2.609634 7.236733 8.324670 6.066727 8.355168 9.299088 4.566016 2.175819 2.757338 3.460813 3.434786 1.094882 3.916651 2.179598 4.737623 7.745832 6.396536 8.375184 8.828962 6.393395 6.426969 8.092128 8.824134 10.314249 9.086553 4.492214 4.350146 3.847494 4.342628 0.000000 13.473217 6.922092 10.634782 5.841957 11.164943 11.722179 9.316614 12.538995 13.029238 8.194264 3.450759 4.662098 2.177446 2.172155 3.918487 1.096712 3.432179 2.762124 11.376059 10.534314 11.526373 11.959393 9.319380 9.287319 12.489331 13.080310 13.876978 12.992101 8.367401 8.327886 4.775915 2.496642 5.013324 0.000000 11.968460 6.453671 9.460632 4.992060 9.686369 10.826134 8.563341 10.753532 11.775117 7.070393 3.446669 4.701710 2.178672 3.910038 2.167714 3.429698 1.097048 2.758207 10.179508 8.791449 10.847580 11.331443 8.846691 8.879458 10.436409 11.153169 12.797495 11.511702 6.952056 6.821886 5.635232 5.007308 2.506079 4.339882 0.000000 14.881195 8.578882 12.126160 7.274359 12.564784 13.333141 10.953056 13.813116 14.504193 9.639449 4.907823 6.345002 2.180708 4.108800 4.621292 2.716011 3.440259 1.104148 12.909490 11.802681 13.174380 13.704448 11.089310 11.015473 13.611815 14.302209 15.429060 14.328983 9.634639 9.638259 6.775277 4.806729 5.577054 2.504070 3.764462 0.000000 14.517561 8.466494 11.891096 7.105294 12.121596 13.193584 10.780000 13.349142 14.315095 9.419281 4.881193 6.322545 2.176236 4.361168 4.337755 3.103578 3.071033 1.107807 12.418673 11.266808 13.183290 13.528008 10.836018 11.018203 13.185387 13.712899 15.289965 14.186271 9.513869 9.217190 6.888844 5.199303 5.169418 3.226234 3.162934 1.781155 0.000000 14.341607 8.424868 11.715659 7.006652 12.053489 13.011942 10.694698 13.181186 14.049239 9.263037 4.904706 6.354868 2.180471 4.606367 4.117589 3.422927 2.733810 1.104401 12.500543 11.206691 12.924057 13.481644 10.932833 10.868295 12.878566 13.620680 15.032482 13.787096 9.149312 9.141910 7.039747 5.553551 4.829435 3.744166 2.532222 1.788101 1.780156 0.000000 1.8128393 0.0935770 0.0904555 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= 203 204 204 204 204 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 8484 LenP2D= 26885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.008493763543 -804.075933359778 -0.067439596234 -804.209139117332 -0.133205757554 -803.800310221523 0.408828895808 -804.230794489806 -0.430484268283 -804.276418934854 -0.045624445048 -804.278568530789 -0.002149595935 -804.278877965469 -0.000309434680 -804.278895999028 -0.000018033559 -804.278942581182 -0.000046582154 -804.278941518943 0.000001062239 -804.278943054336 -0.000001535393 -804.278943033923 0.000000020413 -804.278943091722 -0.000000057800 -804.278943094068 -0.000000002346 -804.278943094131 -0.000000000063 -804.278943094129 0.000000000002 -804.278943094 17 8.016329098905e+02 -4.298233199019e+03 1.480731379284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48722442e-01 -2.10810006e-01 2.50726116e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027101323 0.006844212 -0.018170046 -0.010337210 -0.032510764 -0.005852085 0.006438735 0.001832909 0.007974302 0.009137809 0.018218212 0.004439232 -0.006813869 0.012943879 0.008783327 -0.003118757 0.003061788 0.010338406 0.008574486 -0.003589394 0.006960107 0.008681513 0.006532673 -0.006127930 -0.002302536 -0.014264291 0.004784771 -0.014450809 0.012773765 0.003975402 -0.043623645 -0.010881536 -0.000954743 0.030253528 -0.016995135 -0.005873059 0.016139960 0.003313219 0.002644928 0.014210057 -0.012859866 -0.004983227 0.008413626 0.027188348 0.006475285 0.000267181 -0.010420861 -0.003240061 -0.010697444 0.006495097 0.001911602 0.007465851 0.001494585 0.004091299 -0.000880048 -0.002418027 -0.013837999 0.008122001 0.000503750 0.001615023 0.003075312 -0.004784246 0.004513375 -0.003949317 -0.006124736 -0.012007107 0.000613782 -0.003845427 -0.013915202 -0.001536757 -0.003353774 0.005200166 0.005145131 0.002293119 0.009953432 -0.002994507 0.002945751 -0.005155656 -0.005730666 -0.001644823 -0.003021157 0.004304922 0.001287093 0.010383300 -0.002682229 0.003868952 0.005621468 -0.002926723 0.007971177 -0.002772015 -0.002004311 0.001813676 0.000660349 -0.003508840 -0.006154460 -0.001404062 -0.007588711 -0.001108228 0.000216170 0.006157952 -0.002399456 -0.000516603 0.003005953 0.005643027 0.001851649 0.005306135 -0.003625663 -0.000910105 0.005593512 0.003951052 -0.005611811 0.001340255 0.006004403 0.001959272 0.043623645 0.009793729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.298161102365 -804.298189072656 -0.000027970291 -804.298188822703 0.000000249953 -804.298189300722 -0.000000478019 -804.298189578222 -0.000000277500 -804.298189591757 -0.000000013535 -804.298189592181 -0.000000000424 -804.298189592282 -0.000000000100 -804.298189592278 0.000000000004 -804.298189592 9 8.003290209915e+02 -4.245879651063e+03 1.455463511924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 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 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85935 0.95016 0.90155 1.11600 1.07494 1.20941 0.35818 0.26340 0.38133 1.13256 0.85912 0.96296 0.94363 0.90628 1.12526 1.31627 0.18487 0.36708 0.46762 1.15941 0.83090 0.83034 0.75317 0.90017 0.95865 1.14738 0.07803 0.12451 0.31861 1.16022 0.82977 0.92878 0.82250 0.80920 1.05781 0.89002 -0.01909 0.23295 0.28491 1.17433 0.81420 0.73386 0.61026 0.91158 0.86125 0.86378 0.11142 0.10996 0.14626 1.17434 0.81420 0.73463 0.60544 0.83279 0.86529 0.93529 0.06170 0.12849 0.19519 1.17432 0.81419 0.73319 0.62844 0.81065 0.88821 0.93919 0.03395 0.12172 0.21357 1.17441 0.81415 0.74437 0.61441 0.78599 0.84527 0.95533 0.07618 0.12163 0.18798 1.17441 0.81414 0.74438 0.61265 0.92121 0.82042 0.84455 0.15023 0.10416 0.12942 1.17444 0.81410 0.75237 0.59604 0.75359 0.86244 0.96173 0.04995 0.10808 0.20067 1.17436 0.81403 0.75803 0.40931 0.89837 0.91126 0.79695 -0.12240 -0.24502 0.17835 1.17438 0.81405 0.77132 0.51322 0.89609 0.92344 0.78015 0.05258 0.20665 0.22228 1.17445 0.81407 0.76062 0.38520 0.90308 0.90179 0.75790 -0.13617 -0.17684 0.17276 1.17440 0.81404 0.75305 0.55169 0.91951 0.91933 0.76763 0.06162 0.16727 0.24639 1.17439 0.81402 0.75317 0.55872 0.94240 0.90731 0.75943 0.13108 0.10583 0.21853 1.17439 0.81407 0.75159 0.54639 0.92771 0.90831 0.77703 0.15333 0.09787 0.23805 1.17440 0.81405 0.75153 0.55139 0.91595 0.91915 0.77619 0.02986 0.19188 0.24822 1.17420 0.81433 0.72366 0.73005 0.87802 0.92832 0.92505 0.15712 0.23980 0.23350 0.50886 0.29741 0.51521 0.27898 0.51391 0.27284 0.50951 0.29761 0.51040 0.29194 0.51384 0.26647 0.51197 0.29452 0.51572 0.26927 0.51578 0.26995 0.51197 0.29429 0.51303 0.26444 0.51634 0.27455 0.50931 0.25055 0.51536 0.25967 0.51290 0.22472 0.51612 0.25272 0.51592 0.25343 0.51000 0.26441 0.50628 0.25607 0.50962 0.26353 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.246751 -0.265646 -0.101182 0.002924 -0.336890 -0.347359 -0.357423 -0.319717 -0.315576 -0.273413 0.426749 -0.354157 0.443121 -0.374931 -0.364884 -0.388745 -0.372612 -0.804046 0.193725 0.205814 0.213244 0.192877 0.197660 0.219684 0.193513 0.215009 0.214265 0.193737 0.222529 0.209107 0.240139 0.224964 0.262376 0.231156 0.230649 0.225593 0.237645 0.226853 0.00000 9.91065894e-01 -2.04554149e-01 -4.52283405e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5190 -0.5199 -0.0115 2.5722 -105.3886 -99.1261 -109.9296 5.6447 -3.2518 0.4443 -0.5738 5.6887 -5.1149 5.6447 -3.2518 0.4443 342.5683 -2.0471 0.8836 12.3517 -43.6404 27.6079 -14.0123 -0.1128 -0.8685 20.8285 -14793.3741 -725.8905 -264.0274 455.8467 -275.9298 -39.8044 -4.7200 -26.8247 -14.8976 -2302.5459 -2448.4636 -165.9796 -5.1844 0.0551 -0.0457 0 -804.2981896 6.907E-9 2.111E-5 -0.4266154,4.2293934,-3.802778,4.1966724,-2.4176589,0.330304 C01 [X(C14H20N2O2)] 0.9910659 -0.2045541 -0.0045228 @ -0.000026970 0.000016524 -0.000028939 0.000005934 -0.000070398 -0.000054527 0.000003753 -0.000000945 0.000010567 0.000028269 0.000012257 0.000036527 0.000015766 -0.000024696 0.000004658 -0.000014634 -0.000004469 -0.000017272 -0.000006497 0.000033624 -0.000009889 0.000033417 -0.000006145 0.000027692 0.000036987 -0.000045237 0.000039282 -0.000060277 0.000057148 0.000047936 0.000063944 -0.000019011 -0.000004850 -0.000004661 0.000031056 -0.000016310 -0.000000870 -0.000025247 -0.000013484 -0.000044703 0.000006345 -0.000006483 -0.000035579 -0.000018046 -0.000006147 0.000025274 0.000015083 0.000031700 0.000008336 0.000027805 -0.000023595 -0.000011511 -0.000009362 -0.000011023 0.000001776 0.000005820 0.000014533 -0.000010108 0.000004898 0.000007256 0.000005956 -0.000002217 -0.000011191 0.000000268 0.000010094 0.000008449 -0.000013209 0.000000065 0.000002040 0.000006303 -0.000003056 -0.000004924 -0.000010752 -0.000002477 0.000001442 -0.000000377 -0.000000436 0.000015160 -0.000000050 0.000002780 0.000000375 -0.000007810 -0.000008568 -0.000010386 -0.000002170 -0.000011080 -0.000016521 0.000009680 -0.000012273 -0.000016555 -0.000007708 0.000000597 -0.000005165 0.000002889 0.000009611 -0.000006882 0.000010541 0.000002809 0.000007234 -0.000004493 0.000008668 -0.000008857 -0.000000082 -0.000004148 0.000003414 0.000001830 0.000007560 -0.000022553 -0.000010029 0.000031703 0.000014842 0.000011566 -0.000016637 0.000022443 228.16199999999986 AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.2/rA:38OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s1s5;s1s6;s2s7;;s4s11;;s11;s11;s13s14;s13s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000043749 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.2/rA:38OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s1s5;s1s6;s2s7;;s4s11;;s11;s11;s13s14;s13s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27986.inp" -scrdir="/scratch/" chk=000043749-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043749 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000052 0.122508 0.028040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.7889021130 220 512 220 67 67 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 38 38 38 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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.2/rA:38OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s1s5;s1s6;s2s7;;s4s11;;s11;s11;s13s14;s13s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.602891 0.000000 2.909914 3.735398 0.000000 7.665833 1.461679 4.868904 0.000000 2.484873 4.438718 1.487678 5.396874 0.000000 2.483438 4.830196 1.486895 6.101716 2.435695 0.000000 4.315647 2.400014 1.482037 3.706434 2.479964 2.467204 0.000000 1.472145 5.842893 2.477859 6.723047 1.537488 2.866611 3.823159 0.000000 1.472741 6.140070 2.476265 7.291721 2.867181 1.537024 3.813941 2.404221 0.000000 5.298810 1.477761 2.490247 2.383783 3.144504 3.791789 1.535858 4.452630 4.923320 0.000000 10.091626 3.679494 7.289198 2.429153 7.786580 8.474604 6.061630 9.118342 9.702890 4.810829 0.000000 8.819264 2.273052 5.973308 1.317035 6.559942 7.093308 4.672935 7.943486 8.381804 3.549905 1.468760 0.000000 12.732770 6.517024 10.008936 5.165286 10.398618 11.256293 8.865677 11.647123 12.406812 7.520099 2.868218 4.336458 0.000000 11.306295 4.750769 8.463659 3.699891 9.015708 9.558042 7.147055 10.396745 10.862391 6.030971 1.421662 2.490768 2.462006 0.000000 10.309615 4.366325 7.639670 2.919897 7.996177 8.944140 6.596773 9.202520 10.024429 5.170251 1.424614 2.537262 2.467359 2.445424 0.000000 12.547489 6.065064 9.733531 4.888106 10.228072 10.877460 8.464319 11.570562 12.138943 7.264984 2.461795 3.792584 1.418263 1.410169 2.821796 0.000000 11.656514 5.764409 9.024203 4.324040 9.340687 10.339498 8.001788 10.510452 11.393648 6.565573 2.456062 3.816781 1.422969 2.812998 1.406073 2.435138 0.000000 14.163617 8.026912 11.476474 6.657507 11.824538 12.744127 10.362842 13.038337 13.864731 8.992786 4.386003 5.854203 1.517985 3.856073 3.857467 2.557150 2.559161 0.000000 2.771115 4.729888 2.160686 5.781831 1.119861 2.737791 2.791550 2.178686 3.304154 3.666760 8.098188 6.831066 10.749810 9.243736 8.422740 10.488167 9.770386 12.186566 0.000000 3.428236 4.107876 2.131048 4.816111 1.105341 3.397718 2.707617 2.165975 3.857015 2.801899 7.138071 6.030252 9.624782 8.421990 7.209635 9.560330 8.511336 11.010290 1.799132 0.000000 3.430931 4.802303 2.121752 6.093571 3.392908 1.106377 2.675640 3.856177 2.170491 3.944617 8.378031 6.989129 11.164465 9.391878 8.926059 10.721872 10.313089 12.656545 3.751690 4.230938 0.000000 2.767455 5.125687 2.165837 6.485515 2.743799 1.119479 2.787574 3.304174 2.175659 4.270252 8.803178 7.378718 11.631429 9.808384 9.380332 11.162623 10.785034 13.133881 2.569422 3.761437 1.801356 0.000000 4.607518 2.626203 2.171255 3.969359 2.690960 2.919412 1.117703 4.158869 4.308281 2.180770 6.189013 4.779669 9.007931 7.177691 6.834345 8.518986 8.227715 10.507113 2.541251 2.930282 3.279950 2.803297 0.000000 4.816411 2.588210 2.108688 3.964620 3.403098 2.551612 1.105660 4.581482 3.996809 2.151892 6.176917 4.752023 9.009560 7.147134 6.850662 8.498119 8.246187 10.518174 3.696047 3.757508 2.288935 2.891593 1.788874 0.000000 2.122428 5.937781 2.751421 6.672514 2.176340 3.281327 4.108050 1.111425 2.679796 4.473055 9.040456 7.946110 11.467638 10.369300 9.001620 11.487255 10.270297 12.823531 3.098156 2.477018 4.075561 3.994289 4.681160 4.798379 0.000000 2.061855 6.546608 3.442081 7.343173 2.191208 3.848453 4.657253 1.102582 3.332163 5.192706 9.679764 8.561893 12.124613 10.967552 9.695425 12.102243 10.962948 13.479961 2.484649 2.546523 4.888604 4.089158 4.820029 5.510467 1.810560 0.000000 2.062745 6.997721 3.441207 8.220258 3.850736 2.191424 4.645802 3.332307 1.102598 5.875826 10.608523 9.250367 13.352484 11.715372 11.002314 13.020979 12.381302 14.824465 4.091827 4.890324 2.554799 2.481101 5.041510 4.669031 3.666672 4.112804 0.000000 2.122893 6.235478 2.747011 7.257666 3.277983 2.176296 4.096286 2.678308 1.111465 4.951359 9.642867 8.393325 12.256614 10.846028 9.860061 12.072359 11.194040 13.682989 3.991266 4.073175 2.480299 3.096047 4.815480 4.224014 2.471493 3.666300 1.810692 0.000000 5.434371 2.126774 2.735511 2.663768 3.560535 3.971912 2.183749 4.601169 4.919621 1.105081 4.981666 3.859724 7.556197 6.247418 5.180444 7.407846 6.531766 8.992726 4.317548 3.233113 3.967049 4.686179 3.103834 2.501909 4.360865 5.432109 5.890687 4.701646 0.000000 5.308249 2.112806 2.828855 2.580755 2.930152 4.272610 2.212088 4.228148 5.234995 1.105870 4.913809 3.816521 7.470172 6.206628 5.068811 7.353109 6.420433 8.895996 3.425023 2.238348 4.660916 4.688415 2.556132 3.098043 4.272495 4.773350 6.252632 5.293526 1.801192 0.000000 8.963785 2.407820 6.096606 2.104129 6.788214 7.049617 4.679956 8.230671 8.443163 3.866562 2.213868 1.102634 4.934509 2.692215 3.509143 4.100093 4.669347 6.427128 6.937702 6.407066 6.868029 7.214761 4.649949 4.590973 8.337119 8.886556 9.222746 8.549829 4.298729 4.300493 0.000000 11.362216 4.769574 8.495979 4.007732 9.129299 9.469340 7.098562 10.562387 10.852097 6.172080 2.181570 2.693752 3.451749 1.097286 3.441530 2.174839 3.910269 4.730825 9.270242 8.644281 9.246184 9.630410 7.041088 6.988044 10.616509 11.168627 11.635475 10.909830 6.477157 6.467326 2.425875 0.000000 9.519714 4.051474 6.960392 2.609634 7.236733 8.324670 6.066727 8.355168 9.299088 4.566016 2.175819 2.757338 3.460813 3.434787 1.094882 3.916652 2.179598 4.737624 7.745832 6.396535 8.375183 8.828961 6.393395 6.426969 8.092128 8.824134 10.314249 9.086553 4.492214 4.350146 3.847494 4.342628 0.000000 13.473217 6.922092 10.634781 5.841958 11.164943 11.722179 9.316614 12.538996 13.029238 8.194264 3.450759 4.662098 2.177447 2.172155 3.918487 1.096712 3.432179 2.762125 11.376058 10.534313 11.526372 11.959392 9.319380 9.287319 12.489331 13.080310 13.876978 12.992101 8.367400 8.327886 4.775914 2.496641 5.013324 0.000000 11.968461 6.453671 9.460632 4.992061 9.686369 10.826134 8.563341 10.753533 11.775117 7.070393 3.446670 4.701711 2.178672 3.910039 2.167714 3.429698 1.097048 2.758207 10.179508 8.791449 10.847580 11.331443 8.846692 8.879458 10.436409 11.153170 12.797495 11.511703 6.952057 6.821886 5.635233 5.007308 2.506080 4.339882 0.000000 14.881195 8.578881 12.126159 7.274359 12.564784 13.333141 10.953056 13.813116 14.504192 9.639449 4.907822 6.345002 2.180708 4.108799 4.621291 2.716011 3.440259 1.104148 12.909489 11.802680 13.174379 13.704447 11.089310 11.015473 13.611815 14.302208 15.429060 14.328983 9.634639 9.638258 6.775277 4.806728 5.577054 2.504070 3.764461 0.000000 14.517561 8.466494 11.891095 7.105294 12.121596 13.193584 10.780000 13.349142 14.315095 9.419281 4.881193 6.322544 2.176236 4.361168 4.337755 3.103578 3.071033 1.107806 12.418673 11.266807 13.183290 13.528008 10.836018 11.018202 13.185386 13.712898 15.289965 14.186270 9.513868 9.217189 6.888844 5.199302 5.169418 3.226234 3.162934 1.781155 0.000000 14.341608 8.424869 11.715659 7.006653 12.053489 13.011942 10.694698 13.181187 14.049239 9.263038 4.904707 6.354869 2.180471 4.606368 4.117589 3.422928 2.733811 1.104401 12.500544 11.206691 12.924057 13.481644 10.932834 10.868295 12.878566 13.620680 15.032483 13.787097 9.149312 9.141911 7.039748 5.553551 4.829436 3.744167 2.532222 1.788101 1.780155 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.2/rA:38OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s1s5;s1s6;s2s7;;s4s11;;s11;s11;s13s14;s13s15;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8128390 0.0935770 0.0904555 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= 11026 NPrTT= 55716 LenC2= 8484 LenP2D= 26885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.053161129489 -804.105625935653 -0.052464806163 -804.216652680239 -0.111026744586 -803.899859112070 0.316793568169 -804.268428153629 -0.368569041559 -804.296571652691 -0.028143499062 -804.297936383191 -0.001364730501 -804.298100539712 -0.000164156521 -804.298120091267 -0.000019551555 -804.298136370511 -0.000016279244 -804.298134018467 0.000002352044 -804.298136943497 -0.000002925030 -804.298136924061 0.000000019436 -804.298136990429 -0.000000066368 -804.298136996691 -0.000000006263 -804.298136996899 -0.000000000208 -804.298136996927 -0.000000000028 -804.298136996935 -0.000000000008 -804.298136997 18 8.003292408146e+02 -4.245879870949e+03 1.455463591025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908315. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 6.64D+02 2.04D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.13D+02 3.97D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 7.73D-01 7.50D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.39D-04 1.70D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.43D-08 2.23D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.32D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.42D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 530 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.856 9.252 159.402 -3.040 6.228 107.224 491.771 9.443 298.519 -4.108 22.235 176.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1954.400S 2017-05-10T10:38:24.000+02:00 -18.79850 -18.75693 -14.04426 -13.99742 -9.94092 -9.93829 -9.93791 -9.93481 -9.92452 -9.92290 -9.92265 -9.92158 -9.92108 -9.91161 -9.90724 -9.90662 -9.90630 -9.89618 -0.97600 -0.93052 -0.84284 -0.80656 -0.77650 -0.70924 -0.69836 -0.67983 -0.67692 -0.63425 -0.60753 -0.58630 -0.55919 -0.55061 -0.53735 -0.50794 -0.50223 -0.46742 -0.45076 -0.43469 -0.43326 -0.41962 -0.41477 -0.41080 -0.40737 -0.40381 -0.38452 -0.37694 -0.37505 -0.37270 -0.36093 -0.35431 -0.34410 -0.34378 -0.34007 -0.32708 -0.32358 -0.31473 -0.30965 -0.30511 -0.29836 -0.29452 -0.25545 -0.24065 -0.22963 -0.22860 -0.20194 -0.19093 -0.17175 -0.07706 -0.04043 0.00409 0.02073 0.05323 0.07525 0.09014 0.09230 0.09699 0.09788 0.10281 0.10557 0.11114 0.12811 0.12987 0.13360 0.13550 0.13856 0.14855 0.15112 0.15312 0.15803 0.16167 0.16564 0.16928 0.17331 0.18079 0.18384 0.19575 0.19866 0.20281 0.20489 0.21095 0.21595 0.22191 0.22618 0.23743 0.24416 0.24561 0.25436 0.25528 0.26539 0.26915 0.28493 0.30369 0.30560 0.31584 0.32318 0.32766 0.33091 0.33549 0.34007 0.34480 0.34751 0.35151 0.35494 0.36550 0.36759 0.37513 0.38005 0.38854 0.39303 0.39700 0.40436 0.41741 0.42210 0.42481 0.43148 0.43546 0.44368 0.45041 0.45635 0.46291 0.48020 0.49397 0.50042 0.52605 0.53447 0.55365 0.57782 0.60175 0.62621 0.63552 0.64380 0.66605 0.67781 0.69672 0.72668 0.74520 0.75547 0.76701 0.79326 0.81178 0.84255 0.85715 0.88081 0.88920 0.90141 0.90851 0.92116 0.93185 0.94464 0.95567 0.96472 0.98031 0.98790 0.99509 1.01494 1.02815 1.04354 1.04721 1.05626 1.07924 1.08259 1.09068 1.11340 1.12231 1.12605 1.13474 1.14574 1.16559 1.19374 1.19900 1.20763 1.23896 1.25106 1.27047 1.31880 1.34972 1.45293 1.46450 1.48055 1.52020 1.70803 1.75460 22.28715 22.46083 22.51388 22.53207 22.55184 22.56883 22.57992 22.59539 22.62872 22.63752 22.65001 22.66262 22.71220 22.77987 31.48248 31.52776 41.50882 41.52446 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.246798 -0.265650 -0.101194 0.002922 -0.337053 -0.347106 -0.357397 -0.319486 -0.315650 -0.273417 0.426751 -0.354163 0.443148 -0.374926 -0.364862 -0.388755 -0.372597 -0.804062 0.193717 0.205840 0.213198 0.192816 0.197645 0.219690 0.193451 0.214971 0.214273 0.193733 0.222523 0.209108 0.240137 0.224947 0.262360 0.231152 0.230640 0.225595 0.237644 0.226856 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 O O N N C C C C C C C C C C C C C C -0.246798 -0.265650 -0.101194 0.002922 0.062504 0.058907 0.059938 0.088936 0.092356 0.158214 0.426751 -0.114026 0.443148 -0.149979 -0.102502 -0.157603 -0.141957 -0.113967 0.00000 9.91024739e-01 -2.04951912e-01 2.11824176e-03 3.07855820e+02 9.25155090e+00 1.59401755e+02 -3.03955007e+00 6.22755100e+00 1.07223884e+02 -9.7044 -0.0008 0.0001 0.0012 2.9314 8.7425 11.6304 19.8374 28.9034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.4285 18.7382 27.2238 33.0264 59.2413 67.1355 102.4991 110.0311 154.0576 175.7201 178.7648 211.4783 234.7485 253.9616 317.2464 326.9059 352.1482 364.9418 382.7597 403.8091 409.4226 467.2603 468.5039 519.8091 524.2162 566.5530 608.4846 637.0947 724.7533 756.7019 773.8646 804.3816 813.1432 826.9021 839.9885 850.0389 853.8929 899.9489 901.6858 942.3147 968.9045 985.9150 986.9293 996.8763 1004.7624 1011.7211 1028.7209 1046.2638 1052.3113 1061.7703 1079.6970 1093.7562 1112.9315 1123.4314 1136.6750 1155.4270 1189.2274 1189.3844 1200.8408 1224.3810 1228.4999 1248.1324 1267.1538 1287.1684 1292.8981 1310.7712 1315.8648 1330.1333 1338.5225 1349.3428 1365.8981 1370.1122 1372.2940 1396.1636 1399.8436 1413.0820 1442.0948 1447.3814 1450.6666 1459.7577 1469.5339 1471.6331 1475.9800 1490.6473 1506.9675 1550.6253 1584.4149 1622.6105 2861.0945 2867.6857 2888.6242 2954.8227 2958.4474 2973.7865 2997.8790 3027.6937 3036.3570 3039.6596 3055.0345 3055.5867 3071.2475 3080.1272 3083.2965 3085.0398 3115.3657 3123.0307 3139.7168 3158.8619 1.0333 3.3927 4.0934 4.7944 3.8438 2.8686 3.1124 5.0842 5.0848 3.4067 4.1698 5.0667 1.9428 3.1266 2.3870 2.9227 6.8172 3.8656 2.4763 2.3551 2.8792 6.0721 2.7899 2.5654 4.4366 4.0773 2.1984 6.8809 2.9795 4.0165 4.2288 1.8305 1.7409 1.3982 1.6441 4.6281 1.2698 2.3030 6.9778 1.3681 1.4435 1.4010 1.3874 4.6985 3.3660 2.8611 2.1775 1.5714 2.2936 2.1621 2.2278 3.4743 2.2448 1.3240 2.4370 1.8782 1.0699 1.1176 1.3421 2.4999 2.0804 1.3128 1.2731 1.2219 1.3010 1.4206 1.3172 1.3560 1.5176 1.3860 1.7282 1.9855 1.5526 1.2251 1.4848 3.5747 1.0823 1.0803 1.0973 1.0988 1.1021 1.0563 1.0814 1.0844 2.7988 6.2018 6.1670 6.3123 1.0706 1.0695 1.0694 1.0664 1.0664 1.0388 1.0570 1.0901 1.0893 1.0891 1.0945 1.0892 1.1079 1.0963 1.0980 1.0999 1.0871 1.0891 1.0966 1.0957 0.0000 0.0007 0.0018 0.0031 0.0079 0.0076 0.0193 0.0363 0.0711 0.0620 0.0785 0.1335 0.0631 0.1188 0.1415 0.1840 0.4981 0.3033 0.2137 0.2263 0.2844 0.7811 0.3608 0.4084 0.7183 0.7711 0.4796 1.6455 0.9221 1.3550 1.4921 0.6978 0.6782 0.5633 0.6835 1.9703 0.5455 1.0989 3.3426 0.7158 0.7984 0.8024 0.7962 2.7510 2.0021 1.7255 1.3577 1.0135 1.4964 1.4361 1.5301 2.4489 1.6382 0.9845 1.8552 1.4773 0.8915 0.9315 1.1402 2.2080 1.8499 1.2049 1.2044 1.1927 1.2813 1.4381 1.3437 1.4135 1.6020 1.4869 1.8997 2.1960 1.7227 1.4070 1.7142 4.2056 1.3262 1.3334 1.3605 1.3796 1.4022 1.3478 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