Gaussian 09 GINC-KIMIK2026 CBGUSER 000101991 EM64L-G09RevD.01 27-Jul-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 270.17549999999983 0 1 AuxInfo=1/0/N:17,20,21,15,16,12,18,19,7,10,11,6,8,9,13,14,5,3,4,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:46OOO1O1NCCC3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s5s9;s7;s1s3s8;s2s4s9;s10;s11;s12;s1;s2;s18;s19;s6;s7;s7;s12;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17670.inp" -scrdir="/scratch/" chk=000101991.chk nprocshared=4 mem=7GB #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 000101991 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 18 14 19 13 14 10 11 27 7 8 9 22 12 23 24 10 13 11 14 15 16 17 25 26 28 29 30 31 32 33 34 35 36 20 37 38 21 39 40 41 42 43 44 45 46 1.3551 1.4313 1.3551 1.4314 1.2176 1.2176 1.3854 1.3855 1.0138 1.5367 1.5281 1.528 1.0987 1.5214 1.0974 1.0971 1.3521 1.4713 1.3521 1.4712 1.5047 1.5048 1.5203 1.095 1.0947 1.0953 1.0936 1.0953 1.0936 1.0952 1.0954 1.0948 1.0948 1.0947 1.5139 1.0958 1.0958 1.5139 1.0957 1.0958 1.0936 1.0949 1.0951 1.0934 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 13 14 10 10 11 7 7 7 8 8 9 6 6 6 12 12 23 6 6 10 6 6 11 5 5 8 5 5 9 7 7 7 17 17 25 1 1 3 2 2 4 10 10 10 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 1 1 1 20 20 37 2 2 2 21 21 39 18 18 18 41 41 42 19 19 19 44 44 45 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 11 27 27 8 9 22 9 22 22 12 23 24 23 24 24 10 13 13 11 14 14 8 15 15 9 16 16 17 25 26 25 26 26 3 8 8 4 9 9 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.111 115.1172 124.5432 117.6253 117.6284 109.756 109.7433 108.891 112.7145 107.8373 107.7965 110.9189 110.1135 110.3246 109.8009 109.8578 105.6959 121.3272 116.6867 121.9344 121.3228 116.7002 121.9237 119.5673 115.0188 125.4129 119.5709 115.0276 125.4006 110.9085 111.4501 111.6675 107.6679 107.4444 107.4992 128.2003 108.4321 123.3676 128.1946 108.4381 123.3674 110.1758 113.0045 110.147 107.5718 108.3732 107.4112 113.013 110.1789 110.1505 107.5685 107.406 108.3656 111.044 111.0534 110.286 108.3295 108.008 108.0073 109.0098 109.4657 109.4737 109.7502 109.7496 109.3777 109.01 109.4695 109.4562 109.7537 109.7554 109.3817 110.9614 110.5952 110.595 108.8536 108.8512 106.8708 110.964 110.5936 110.5983 108.8544 108.8542 106.8623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 19 19 14 14 14 11 11 27 27 10 10 27 27 8 8 8 9 9 9 22 22 22 7 7 9 9 22 22 7 7 8 8 22 22 6 6 6 23 23 23 24 24 24 6 6 13 13 6 6 10 10 6 6 14 14 6 6 11 11 5 5 5 8 8 8 5 5 5 9 9 9 7 7 7 25 25 25 26 26 26 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 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 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 18 18 18 14 14 19 19 19 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 8 20 37 38 4 9 21 39 40 8 15 8 15 9 16 9 16 12 23 24 12 23 24 12 23 24 10 13 10 13 10 13 11 14 11 14 11 14 17 25 26 17 25 26 17 25 26 5 15 5 15 1 3 1 3 5 16 5 16 2 4 2 4 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -0.004 -179.9749 -179.998 -59.942 59.9417 0.0026 -179.9677 -179.9953 -59.9325 59.9478 -5.2755 174.3873 -179.9613 -0.2985 5.2785 -174.3842 179.9642 0.3014 61.56 -60.1887 -176.4762 -62.8296 175.4218 59.1343 179.3935 57.6449 -58.6426 -113.0612 69.5074 9.5855 -167.846 128.4518 -48.9797 113.0716 -69.533 -9.5822 167.8132 -128.4723 48.9232 -179.0255 61.0292 -59.2179 -57.0941 -177.0394 62.7135 58.7385 -61.2068 178.5461 -2.8442 177.5307 174.4515 -5.1736 87.382 -92.5907 -90.0327 89.9947 2.8386 -177.5363 -174.4198 5.2053 -87.4065 92.6214 89.972 -90.0 -60.5777 179.0624 58.9278 119.0625 -1.2975 -121.432 -179.0474 60.5888 -58.9114 1.3125 -119.0513 121.4485 -60.1996 60.4082 -179.8931 61.9772 -177.415 -57.7163 177.5007 -61.8915 57.8072 -179.9982 -59.0919 59.0985 60.1215 -178.9723 -60.7818 -60.1084 60.7979 178.9884 -179.9986 -59.0906 59.0904 60.1141 -178.9779 -60.7969 -60.1265 60.7815 178.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13797 LenP2D= 42932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.74D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00082 0.00212 0.00293 0.00479 0.00494 0.00523 0.00578 0.00605 0.00985 0.01157 0.01233 0.01305 0.01432 0.01529 0.01544 0.01824 0.02170 0.02217 0.02279 0.02534 0.03348 0.03689 0.04768 0.04940 0.05102 0.05240 0.05456 0.05484 0.05537 0.05552 0.05615 0.05615 0.05696 0.05748 0.05798 0.05804 0.06215 0.06571 0.06981 0.07104 0.07242 0.07444 0.07538 0.08305 0.08823 0.11164 0.11297 0.12165 0.12563 0.13474 0.13569 0.15392 0.15737 0.15803 0.15874 0.15964 0.15995 0.15998 0.16001 0.16002 0.16004 0.16012 0.16019 0.16031 0.16059 0.16275 0.16457 0.16724 0.18174 0.21167 0.21793 0.21928 0.23133 0.23322 0.24017 0.24565 0.24909 0.24964 0.25011 0.25170 0.25433 0.26444 0.28425 0.29172 0.29364 0.30320 0.30447 0.30965 0.31207 0.31342 0.31956 0.32510 0.33182 0.33869 0.33999 0.34115 0.34138 0.34155 0.34158 0.34176 0.34203 0.34225 0.34235 0.34244 0.34251 0.34259 0.34264 0.34271 0.34278 0.34295 0.34358 0.34397 0.34419 0.34523 0.34848 0.35806 0.36010 0.38343 0.40804 0.41571 0.43084 0.44332 0.45515 0.47186 0.49710 0.52075 0.54006 0.69420 0.74652 0.85500 0.96651 RFO step: Lambda=-8.47036702D-08. 1 2 3 0.00110369 0.00000214 0.00000000 0.00000207 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.66716 2.81338 2.66720 2.81342 2.39377 2.39384 2.65014 2.65005 1.92882 2.96439 2.89940 2.89928 2.08355 2.91836 2.09387 2.09389 2.61683 2.77846 2.61702 2.77829 2.85954 2.85949 2.91938 2.09465 2.09469 2.08547 2.08158 2.09077 2.08171 2.08540 2.09075 2.09134 2.09134 2.09006 2.88429 2.08909 2.08937 2.88422 2.08932 2.08917 2.08920 2.08563 2.08542 2.08920 2.08544 2.08563 2.01672 2.01657 2.16917 2.05055 2.05061 1.94496 1.94511 1.84500 1.93962 1.89266 1.89256 2.01948 1.87819 1.87812 1.90968 1.90959 1.86230 2.10913 2.08799 2.08521 2.10915 2.08794 2.08525 2.06748 2.00250 2.21258 2.06740 2.00249 2.21269 1.95592 1.91286 1.91316 1.90863 1.90843 1.86249 2.11180 1.94378 2.22758 2.11183 1.94371 2.22762 1.93644 1.94042 1.93734 1.84006 1.89923 1.90745 1.94041 1.93654 1.93738 1.83974 1.90736 1.89951 1.93683 1.93678 1.94769 1.87667 1.88153 1.88149 1.86184 1.89719 1.89486 1.96353 1.96290 1.88167 1.86194 1.89504 1.89696 1.96315 1.96332 1.88160 1.91780 1.93609 1.93455 1.89174 1.89219 1.89030 1.91772 1.93466 1.93616 1.89211 1.89172 1.89028 -0.01701 3.11698 -3.10331 -0.98193 1.06054 0.01671 -3.11681 3.11060 -1.05281 0.98955 -0.19827 2.90791 3.11962 -0.05739 0.19812 -2.90838 -3.11978 0.05691 1.08792 -1.05324 -3.05429 -1.08985 3.05218 1.05113 3.14064 0.99949 -1.00156 -1.75124 1.34569 0.42960 -2.75665 2.50822 -0.67803 1.75101 -1.34598 -0.42974 2.75645 -2.50843 0.67777 3.14024 1.01794 -1.02069 -1.01854 -3.14083 1.10371 1.01599 -1.10630 3.13825 -0.14553 3.03622 3.04065 -0.06078 0.10159 -3.04824 -3.08405 0.04932 0.14582 -3.03557 -3.04031 0.06149 -0.10120 3.04912 3.08438 -0.04848 -1.99778 2.24357 0.11630 1.10494 -0.93689 -3.06416 -2.24114 2.00056 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0.00023 -0.00014 0.00007 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00010 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00008 -0.00001 -0.00003 -0.00008 0.00003 0.00000 0.00005 -0.00004 0.00006 -0.00003 -0.00004 -0.00001 0.00008 0.00006 -0.00008 -0.00002 -0.00002 -0.00001 -0.00027 -0.00001 0.00007 0.00010 0.00005 0.00042 -0.00008 -0.00051 -0.00055 -0.00057 -0.00017 0.00025 0.00010 0.00052 0.00010 0.00023 -0.00018 -0.00004 0.00016 0.00013 0.00002 0.00019 0.00016 0.00006 0.00016 0.00012 0.00002 0.00007 0.00018 0.00007 0.00018 -0.00009 0.00002 -0.00008 -0.00042 -0.00014 -0.00048 0.00007 -0.00027 -0.00039 -0.00035 -0.00038 -0.00034 -0.00031 -0.00034 -0.00026 -0.00023 -0.00025 0.00007 -0.00041 -0.00004 -0.00052 -0.00011 0.00016 0.00000 0.00027 0.00008 -0.00007 0.00042 0.00027 0.00053 -0.00001 0.00019 -0.00035 -0.00484 -0.00473 -0.00435 -0.00438 -0.00427 -0.00389 -0.00158 -0.00182 -0.00180 -0.00143 -0.00168 -0.00165 -0.00005 -0.00001 -0.00002 -0.00006 -0.00003 -0.00004 -0.00008 -0.00004 -0.00006 0.00054 0.00051 0.00052 0.00054 0.00050 0.00051 0.00058 0.00055 0.00056 -0.00049 -0.00043 -0.00047 -0.00049 -0.00043 -0.00046 -0.00046 -0.00040 -0.00043 2.66718 2.81356 2.66725 2.81358 2.39379 2.39381 2.65010 2.65005 1.92880 2.96436 2.89938 2.89935 2.08358 2.91842 2.09380 2.09382 2.61679 2.77842 2.61688 2.77836 2.85955 2.85953 2.91931 2.09462 2.09466 2.08526 2.08173 2.09080 2.08169 2.08532 2.09079 2.09132 2.09132 2.09004 2.88419 2.08907 2.08935 2.88413 2.08931 2.08912 2.08920 2.08561 2.08539 2.08921 2.08542 2.08561 2.01667 2.01655 2.16915 2.05055 2.05059 1.94506 1.94510 1.84515 1.93955 1.89254 1.89253 2.01939 1.87825 1.87810 1.90972 1.90954 1.86237 2.10917 2.08794 2.08522 2.10915 2.08797 2.08522 2.06745 2.00258 2.21255 2.06741 2.00252 2.21264 1.95601 1.91283 1.91316 1.90857 1.90838 1.86252 2.11198 1.94367 2.22750 2.11194 1.94367 2.22755 1.93641 1.94039 1.93739 1.84000 1.89961 1.90715 1.94042 1.93645 1.93730 1.83997 1.90721 1.89958 1.93685 1.93681 1.94766 1.87668 1.88152 1.88148 1.86195 1.89714 1.89486 1.96352 1.96287 1.88166 1.86202 1.89503 1.89694 1.96307 1.96335 1.88160 1.91784 1.93605 1.93461 1.89171 1.89215 1.89030 1.91780 1.93471 1.93608 1.89209 1.89170 1.89027 -0.01728 3.11696 -3.10324 -0.98184 1.06059 0.01714 -3.11689 3.11009 -1.05336 0.98898 -0.19844 2.90815 3.11973 -0.05686 0.19822 -2.90815 -3.11995 0.05686 1.08808 -1.05311 -3.05426 -1.08966 3.05234 1.05119 3.14080 0.99962 -1.00154 -1.75118 1.34587 0.42966 -2.75648 2.50813 -0.67801 1.75093 -1.34639 -0.42989 2.75597 -2.50836 0.67750 3.13985 1.01759 -1.02107 -1.01888 -3.14114 1.10338 1.01573 -1.10653 3.13799 -0.14546 3.03581 3.04061 -0.06130 0.10147 -3.04807 -3.08405 0.04959 0.14589 -3.03564 -3.03989 0.06176 -0.10067 3.04911 3.08458 -0.04883 -2.00262 2.23884 0.11195 1.10056 -0.94116 -3.06805 -2.24271 1.99873 -0.11577 0.93754 -1.10420 3.06448 -1.04252 1.04300 -3.14139 1.08218 -3.11548 -1.01669 3.11566 -1.08200 1.01680 -3.13799 -1.04656 1.05413 1.06646 -3.12530 -1.02462 -1.06241 1.02902 3.12970 3.13891 -1.05324 1.04749 1.06297 -3.12918 -1.02845 -1.06585 1.02519 3.12592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.007862 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 18 14 19 13 14 10 11 27 7 8 9 22 12 23 24 10 13 11 14 15 16 17 25 26 28 29 30 31 32 33 34 35 36 20 37 38 21 39 40 41 42 43 44 45 46 1.4114 1.4888 1.4114 1.4888 1.2667 1.2668 1.4024 1.4023 1.0207 1.5687 1.5343 1.5342 1.1026 1.5443 1.108 1.108 1.3848 1.4703 1.3849 1.4702 1.5132 1.5132 1.5449 1.1084 1.1085 1.1036 1.1015 1.1064 1.1016 1.1035 1.1064 1.1067 1.1067 1.106 1.5263 1.1055 1.1056 1.5263 1.1056 1.1055 1.1056 1.1037 1.1036 1.1056 1.1036 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A77 A78 A79 A80 A81 A82 A83 13 14 10 10 11 7 7 7 8 8 9 6 6 6 12 12 23 6 6 10 6 6 11 5 5 8 5 5 9 7 7 7 17 17 25 1 1 3 2 2 4 10 10 10 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 1 1 1 20 20 37 2 2 2 21 21 39 18 18 18 41 41 42 19 19 19 44 44 45 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 11 27 27 8 9 22 9 22 22 12 23 24 23 24 24 10 13 13 11 14 14 8 15 15 9 16 16 17 25 26 25 26 26 3 8 8 4 9 9 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.5495 115.5412 124.2845 117.4879 117.4913 111.4381 111.4467 105.711 111.1321 108.4414 108.4358 115.7078 107.6124 107.6084 109.4165 109.4115 106.7018 120.8442 119.633 119.4739 120.8454 119.6299 119.4758 118.4576 114.7351 126.7715 118.4531 114.7341 126.7777 112.066 109.5985 109.6158 109.3563 109.3449 106.7127 120.9974 111.3703 127.6307 120.9987 111.3662 127.6332 110.9497 111.1781 111.0015 105.4274 108.818 109.2887 111.177 110.9556 111.0036 105.4093 109.2834 108.834 110.9721 110.9693 111.5943 107.5254 107.8039 107.8017 106.6758 108.701 108.5677 112.5019 112.4661 107.8117 106.6811 108.5776 108.6881 112.4801 112.4898 107.8076 109.8816 110.9296 110.8415 108.3886 108.4145 108.3063 109.8775 110.8477 110.934 108.4099 108.3875 108.3051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 13 13 13 19 19 14 14 14 11 11 27 27 10 10 27 27 8 8 8 9 9 9 22 22 22 7 7 9 9 22 22 7 7 8 8 22 22 6 6 6 23 23 23 24 24 24 6 6 13 13 6 6 10 10 6 6 14 14 6 6 11 11 5 5 5 8 8 8 5 5 5 9 9 9 7 7 7 25 25 25 26 26 26 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 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 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 18 18 18 14 14 19 19 19 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 8 20 37 38 4 9 21 39 40 8 15 8 15 9 16 9 16 12 23 24 12 23 24 12 23 24 10 13 10 13 10 13 11 14 11 14 11 14 17 25 26 17 25 26 17 25 26 5 15 5 15 1 3 1 3 5 16 5 16 2 4 2 4 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -0.9747 178.5897 -177.8068 -56.2606 60.7643 0.9577 -178.58 178.2243 -60.3215 56.6968 -11.3601 166.6107 178.7412 -3.2879 11.3517 -166.6379 -178.7499 3.2604 62.333 -60.346 -174.9977 -62.4439 174.8771 60.2254 179.9456 57.2666 -57.385 -100.3389 77.1024 24.614 -157.9447 143.7105 -38.8482 100.3255 -77.1188 -24.6225 157.9332 -143.7223 38.8334 179.9225 58.3239 -58.4815 -58.3579 -179.9565 63.2381 58.2121 -63.3864 179.8082 -8.3383 173.9626 174.2164 -3.4827 5.8204 -174.651 -176.7029 2.8256 8.3547 -173.9251 -174.1971 3.5231 -5.7984 174.702 176.722 -2.7776 -114.4642 128.5473 6.6637 63.3086 -53.6799 -175.5635 -128.4076 114.6234 -6.5301 53.7992 -63.1698 175.6768 -59.7295 59.7602 -179.9871 62.0079 -178.5024 -58.2496 178.5191 -61.9912 58.2615 -179.8244 -59.9924 60.3673 61.0727 -179.0953 -58.7356 -60.9052 58.9269 179.2866 179.8744 -60.3218 60.0435 60.9317 -179.2645 -58.8992 -61.0422 58.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 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8.629500 0.000000 6.497512 2.119787 8.122691 2.636858 6.311493 4.742834 5.343243 6.058271 4.050274 6.741379 5.055689 6.392892 6.922657 2.695218 8.186139 5.303714 7.277291 7.654149 1.105539 7.430730 2.200587 4.269762 6.011887 4.678876 6.075255 7.153783 7.092985 8.387149 8.837329 8.656489 5.153140 4.890833 6.398836 6.834688 7.812347 8.120445 8.025511 8.508507 1.786680 0.000000 3.392166 7.020457 4.847936 9.089054 8.155332 5.916074 6.034099 5.770384 7.323015 7.015901 8.315213 7.245012 4.589881 7.860422 7.519287 9.772012 7.722726 2.167844 7.883306 1.105554 7.191696 5.217498 5.136424 6.378146 8.133229 7.200429 9.052562 7.289579 7.262712 8.623308 10.218078 9.981373 10.411672 8.026177 7.075693 8.681057 2.550319 2.548803 8.709665 8.420634 0.000000 2.671723 5.698161 4.656780 7.830680 7.226516 4.708050 4.526655 4.897735 6.133397 6.238180 7.229888 5.771094 4.019694 6.592450 7.008170 8.673591 6.128250 2.179719 6.577953 1.103666 5.920988 4.057504 3.599407 4.748165 6.668148 5.904913 8.181310 7.024092 6.773329 8.071095 8.973120 8.972320 9.379234 6.326184 5.512794 7.137755 3.115102 2.551332 7.282801 7.271848 1.791691 0.000000 2.673480 5.450040 4.628858 7.530819 7.142829 4.742441 5.116126 4.871340 5.988916 6.183406 7.080117 6.520114 3.998858 6.348290 6.949623 8.459068 7.206994 2.178525 6.248373 1.103556 5.602310 3.850713 4.450087 5.324027 7.246939 6.631521 8.092907 6.734158 6.940062 8.015707 8.889252 8.550180 9.196427 7.391264 6.786712 8.235937 2.549218 3.114051 7.149440 6.702505 1.791894 1.789142 0.000000 7.021814 3.392194 9.090726 4.847787 8.155629 5.915821 6.031576 7.323634 5.770406 8.315741 7.016147 7.243133 7.861671 4.589868 9.772755 7.519708 7.717131 7.885152 2.167760 7.191265 1.105556 5.218172 6.373702 5.133486 7.201011 8.132240 9.052937 9.982878 10.217879 10.412609 7.263808 7.289212 8.623716 7.068797 8.018742 8.676020 8.429530 8.706271 2.549068 2.549872 8.034274 6.817126 6.462726 0.000000 5.448332 2.673281 7.531438 4.632249 7.145141 4.741176 5.109945 5.989215 4.872801 7.081576 6.186203 6.514898 6.348152 4.000976 8.460823 6.953990 7.197408 6.246422 2.178579 5.595066 1.103569 3.849981 5.314537 4.443054 6.629349 7.242948 8.095811 8.553401 8.888631 9.199132 6.944545 6.739500 8.019874 6.775736 7.379340 8.227233 6.709335 7.142317 3.114183 2.549283 6.456049 5.380764 4.793587 1.791854 0.000000 5.704643 2.672298 7.835825 4.653939 7.225985 4.709012 4.523491 6.135867 4.897095 7.231095 6.236898 5.766434 6.597208 4.018260 8.675382 7.005664 6.119181 6.586034 2.179744 5.930297 1.103670 4.061690 4.744547 3.594824 5.901648 6.664762 8.180351 8.976227 8.974130 9.380079 6.769813 7.021430 8.068704 5.501800 6.316328 7.128553 7.286372 7.284095 2.551390 3.115050 6.826831 5.393061 5.399400 1.791683 1.789142 0.000000 0.3096499 0.2331201 0.1758525 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= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13853 LenP2D= 43028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.510015923992 -978.505003141472 0.005012782520 -978.851777658252 -0.346774516780 -977.696557495107 1.155220163145 -978.953062318931 -1.256504823824 -979.055319669361 -0.102257350430 -979.059293269146 -0.003973599785 -979.059512681064 -0.000219411918 -979.059562205937 -0.000049524874 -979.059566555472 -0.000004349535 -979.059735061382 -0.000168505910 -979.059735799923 -0.000000738541 -979.059735627690 0.000000172233 -979.059735849410 -0.000000221720 -979.059735861636 -0.000000012225 -979.059735862096 -0.000000000460 -979.059735862218 -0.000000000122 -979.059735862249 -0.000000000031 -979.059735862 18 9.758611031247e+02 -5.900696594926e+03 2.138479006800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04301253e-03 -1.18506379e+00 1.47356149e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004917113 -0.018015940 0.007101287 -0.004779267 -0.018121025 0.007098944 -0.046002360 0.022052410 -0.033272889 0.045805967 0.022305226 -0.033473252 -0.000012703 0.012143285 0.021429322 0.000336996 -0.005115338 -0.001191035 -0.000669645 0.001027660 -0.000420112 0.020086007 -0.003677387 0.003995182 -0.020209560 -0.003568455 0.004199443 -0.012365012 -0.000248648 -0.002819333 0.012454962 -0.000075716 -0.002914504 0.000160643 0.009598124 -0.008166747 0.049790439 0.009270322 0.030851232 -0.049638842 0.009001232 0.030994520 0.001443216 -0.002361856 -0.000556579 -0.001460366 -0.002275911 -0.000524906 0.000120996 0.006298861 -0.003044680 -0.025382121 -0.019582646 -0.011276838 0.025397475 -0.019409140 -0.011271615 0.006544944 -0.002812421 0.004762427 -0.006689485 -0.002811271 0.004735738 -0.000001412 -0.008192177 -0.005688893 -0.007026369 -0.000610956 -0.002753372 0.007116706 -0.000565649 -0.002598646 0.005803853 -0.003255314 0.005764528 -0.005680808 -0.003834748 0.005970866 0.000006897 0.002528706 0.004345056 -0.000564716 -0.003401917 0.007623241 -0.002506042 -0.000875578 -0.004028433 -0.001049173 0.007249306 0.003140504 0.002485848 -0.000861596 -0.004053262 0.000604635 -0.003430399 0.007654486 0.001010207 0.007194590 0.003109756 0.005581774 -0.000122736 -0.005250849 -0.005668496 -0.000437396 -0.004932644 -0.000108035 0.008203539 0.000168366 -0.005466450 0.006096757 -0.000773363 -0.002322315 0.004391791 -0.006554046 0.002290070 0.004399499 -0.006582127 0.005430108 0.006113460 -0.000795141 -0.005608871 -0.002212704 -0.002697521 0.004070167 -0.003757833 -0.003489769 -0.001634122 -0.001144793 0.006167137 0.005712338 -0.002228951 -0.002751004 0.001659098 -0.001136359 0.006228003 -0.003984292 -0.003729906 -0.003458478 0.049790439 0.012389198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.116240757809 -979.116271426896 -0.000030669087 -979.116271387337 0.000000039559 -979.116271468738 -0.000000081402 -979.116271517162 -0.000000048424 -979.116271518499 -0.000000001337 -979.116271518700 -0.000000000201 -979.116271518739 -0.000000000040 -979.116271518753 -0.000000000014 -979.116271519 9 9.742844557417e+02 -5.873526736077e+03 2.126030944921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.786603 -18.786595 -18.737970 -18.737955 -14.053538 -10.010221 -10.010198 -9.966770 -9.966747 -9.945345 -9.945335 -9.909720 -9.909715 -9.903096 -9.903091 -9.903080 -9.888553 -9.888553 -9.877928 -9.874266 -9.872852 -0.984848 -0.984631 -0.906926 -0.906185 -0.900191 -0.749274 -0.747126 -0.697048 -0.693870 -0.686342 -0.664822 -0.648593 -0.620738 -0.590314 -0.585642 -0.557288 -0.554034 -0.534259 -0.504302 -0.499989 -0.485991 -0.440056 -0.428786 -0.424883 -0.424424 -0.419673 -0.416260 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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 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13241 0.85926 0.94869 0.91112 1.14086 1.09654 1.17504 0.35544 0.29554 0.37482 1.13241 0.85926 0.94870 0.91113 1.13969 1.09809 1.17464 0.35425 0.29711 0.37447 1.13251 0.85919 0.97004 0.86782 1.07823 1.18568 1.11730 0.25100 0.42624 0.39311 1.13251 0.85919 0.97004 0.86784 1.07910 1.18423 1.11785 0.25111 0.42535 0.39393 1.15913 0.83109 0.82464 0.75469 0.97833 1.05385 1.09039 0.11002 0.27789 0.36818 1.17427 0.81396 0.71371 0.69924 0.83234 0.95115 0.85446 -0.00470 0.15671 -0.01827 1.17433 0.81406 0.72433 0.64509 0.92945 0.86215 0.85473 0.22244 0.07298 0.11186 1.17425 0.81394 0.73657 0.45467 0.87961 0.86832 0.87555 -0.08154 0.08080 0.07602 1.17425 0.81394 0.73657 0.45460 0.87982 0.86834 0.87534 -0.08214 0.08034 0.07724 1.17445 0.81389 0.76384 0.35401 0.83220 0.84753 0.85643 -0.03877 0.09521 0.08737 1.17445 0.81389 0.76385 0.35402 0.83192 0.84824 0.85595 -0.03909 0.09464 0.08833 1.17429 0.81427 0.72287 0.61226 0.91948 0.86661 0.86925 0.19420 0.09922 0.08057 1.17459 0.81373 0.79391 0.30937 0.90421 0.78505 0.76291 0.08635 0.13613 0.15063 1.17459 0.81373 0.79390 0.30933 0.90509 0.78409 0.76301 0.08612 0.13597 0.15103 1.17417 0.81428 0.72568 0.71579 0.90763 0.91649 0.91527 0.16239 0.20847 0.22223 1.17417 0.81428 0.72568 0.71578 0.90772 0.91603 0.91566 0.16210 0.20852 0.22247 1.17427 0.81435 0.72419 0.69173 0.91551 0.91008 0.87148 0.23329 0.21811 0.14562 1.17443 0.81421 0.74987 0.59317 0.77384 0.86255 0.93984 0.08073 0.08831 0.13688 1.17443 0.81421 0.74987 0.59316 0.77210 0.86531 0.93882 0.08020 0.08947 0.13622 1.17422 0.81436 0.72608 0.68155 0.92074 0.89315 0.90443 0.20352 0.17038 0.18805 1.17422 0.81436 0.72608 0.68156 0.92090 0.89340 0.90404 0.20370 0.17073 0.18752 0.51013 0.22280 0.51260 0.27128 0.51259 0.27136 0.51485 0.28355 0.51483 0.28358 0.49726 0.21501 0.50213 0.22966 0.50294 0.22578 0.51268 0.30074 0.50294 0.22597 0.50211 0.22947 0.51268 0.30074 0.51083 0.28019 0.51083 0.28019 0.51154 0.27601 0.51306 0.26330 0.51344 0.26385 0.51340 0.26373 0.51310 0.26343 0.50783 0.28427 0.50895 0.26344 0.50893 0.26231 0.50783 0.28427 0.50892 0.26231 0.50894 0.26347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289715 -0.289737 -0.281122 -0.281151 -0.448207 -0.172871 -0.411435 0.121812 0.121700 0.213829 0.213806 -0.353022 0.083107 0.083119 -0.762406 -0.762414 -0.698628 -0.213842 -0.213793 -0.676476 -0.676495 0.267066 0.216116 0.216048 0.201596 0.201590 0.287729 0.268216 0.271280 0.186581 0.271092 0.268415 0.186580 0.208976 0.208981 0.212453 0.223639 0.222711 0.222869 0.223471 0.207897 0.227616 0.228760 0.207900 0.228768 0.227589 0.00000 -1.00380569e-03 2.88674639e-01 2.02466192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0026 0.7337 0.5146 0.8962 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-0.000008566 -0.000003165 0.000000751 0.000007615 -0.000009835 0.000002075 -0.000007905 -0.000001751 -0.000003672 -0.000011181 0.000009431 0.000006195 -0.000007664 0.000004155 0.000003327 0.000012309 270.17549999999983 AuxInfo=1/0/N:17,20,21,15,16,12,18,19,7,10,11,6,8,9,13,14,5,3,4,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:46OOO1O1NCCC3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s5s9;s7;s1s3s8;s2s4s9;s10;s11;s12;s1;s2;s18;s19;s6;s7;s7;s12;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000101991 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:17,20,21,15,16,12,18,19,7,10,11,6,8,9,13,14,5,3,4,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:46OOO1O1NCCC3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s5s9;s7;s1s3s8;s2s4s9;s10;s11;s12;s1;s2;s18;s19;s6;s7;s7;s12;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19575.inp" -scrdir="/scratch/" chk=000101991-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 000101991 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000067 0.089371 0.024751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.0951577690 260 604 260 80 80 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:17,20,21,15,16,12,18,19,7,10,11,6,8,9,13,14,5,3,4,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:46OOO1O1NCCC3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s5s9;s7;s1s3s8;s2s4s9;s10;s11;s12;s1;s2;s18;s19;s6;s7;s7;s12;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703535 0.000000 2.331985 6.328626 0.000000 6.328658 2.332048 7.359020 0.000000 4.768363 4.768231 4.329081 4.329040 0.000000 2.746585 2.746284 3.803052 3.802970 2.846949 0.000000 3.227903 3.227781 4.442464 4.442979 3.754537 1.568688 0.000000 2.380377 4.191537 2.457785 4.966354 2.394792 1.534299 2.564025 0.000000 4.191760 2.380262 4.966483 2.457763 2.394782 1.534234 2.564105 2.530861 0.000000 3.667693 5.011386 2.932558 5.181432 1.402392 2.539740 3.479608 1.384766 2.862388 0.000000 5.011671 3.667722 5.181616 2.932613 1.402344 2.539786 3.479672 2.862466 1.384868 2.479697 0.000000 4.359704 4.361145 4.944669 4.947538 3.579573 2.635804 1.544328 3.157021 3.158235 3.532426 3.533413 0.000000 1.411402 5.082890 1.266729 6.237815 3.742659 2.597431 3.311701 1.470297 3.871971 2.466354 4.319085 4.052344 0.000000 5.082992 1.411422 6.237862 1.266765 3.742571 2.597259 3.311857 3.871840 1.470209 4.318882 2.466387 4.054330 5.069423 0.000000 4.413823 6.502857 2.809144 6.600966 2.456088 3.981169 4.789972 2.591548 4.357491 1.513204 3.783285 4.651342 3.015749 5.802980 0.000000 6.503215 4.414072 6.601253 2.809458 2.456009 3.981181 4.789826 4.357584 2.591682 3.783304 1.513175 4.652412 5.803244 3.015984 4.848808 0.000000 5.306918 5.306378 6.025950 6.026236 5.080629 3.995458 2.562056 4.565874 4.565651 5.002732 5.002444 1.544870 5.211721 5.211465 5.980185 5.979252 0.000000 1.488774 5.988049 2.718151 7.747295 6.127265 4.232105 4.557823 3.749704 5.671153 4.911804 6.470139 5.631165 2.453776 6.502197 5.352805 7.958397 6.379087 0.000000 5.988015 1.488797 7.747259 2.718035 6.127093 4.231841 4.557892 5.670912 3.749548 6.469817 4.911767 5.633109 6.502068 2.453698 7.957964 5.353006 6.378739 7.152076 0.000000 2.418710 5.949978 4.213645 7.999409 7.158707 4.829782 4.981376 4.787062 6.230402 6.083465 7.251928 6.248892 3.729461 6.764629 6.727798 8.702475 6.812016 1.526301 6.874988 0.000000 5.951594 2.418781 8.001358 4.213696 7.159184 4.829520 4.978071 6.231225 4.787211 7.252678 6.083887 6.246020 6.766144 3.729588 8.703495 6.728410 6.805347 6.877107 1.526264 6.284967 0.000000 2.383841 2.383370 3.984792 3.984386 3.768289 1.102569 2.147820 2.154066 2.153937 3.352035 3.352076 3.528961 2.730857 2.730507 4.701977 4.702085 4.709787 3.775455 3.774969 4.119329 4.120335 0.000000 2.644948 3.918158 4.058735 5.436298 4.485249 2.177237 1.108029 2.781613 3.497786 3.887898 4.418383 2.179534 3.004645 4.246895 5.009388 5.805837 2.790573 3.768914 5.187771 4.138705 5.315922 2.425012 0.000000 3.919726 2.644811 5.436595 4.058129 4.484147 2.177190 1.108040 3.497806 2.780687 4.417816 3.886621 2.179477 4.247555 3.003904 5.805554 5.007615 2.789338 5.189406 3.769074 5.321090 4.134642 2.425757 1.777966 0.000000 5.103928 4.208093 5.596889 4.275731 3.224394 2.877570 2.182193 3.523464 2.815498 3.616144 2.945985 1.108444 4.687793 3.603734 4.805071 3.806041 2.179539 6.473202 5.405576 7.096661 6.258337 3.847809 3.095763 2.534415 0.000000 4.205343 5.106443 4.271890 5.602283 3.228560 2.879050 2.182428 2.815548 3.527480 2.947684 3.621149 1.108459 3.601162 4.691951 3.806999 4.810424 2.179403 5.401608 6.476024 6.258956 7.094893 3.848416 2.533756 3.095896 1.778761 0.000000 5.676341 5.676288 4.932224 4.932301 1.020686 3.864792 4.683317 3.305158 3.305201 2.080831 2.080826 4.287511 4.542492 4.542493 2.550945 2.550904 5.706184 6.976464 6.976377 8.084631 8.085189 4.785107 5.410728 5.409499 3.826354 3.830673 0.000000 4.406193 6.828655 2.604767 7.025987 3.161456 4.414349 5.420694 2.958945 4.837371 2.168378 4.364733 5.523978 3.046340 6.213949 1.103584 5.410874 6.878326 5.165972 8.250438 6.575857 8.924316 4.925792 5.548850 6.408528 5.720048 4.738910 3.280692 0.000000 4.349561 7.011568 2.515667 7.324572 3.247714 4.329622 4.840901 2.905848 4.971707 2.169677 4.544467 4.586896 2.974176 6.437603 1.101527 5.691303 5.728030 5.116798 8.495246 6.547048 9.125502 5.050292 4.867112 5.925435 4.938087 3.601798 3.387410 1.754428 0.000000 5.478583 7.067432 3.902135 6.812904 2.511649 4.699146 5.470093 3.475951 4.775844 2.171156 3.901694 5.103704 4.095588 6.185365 1.106389 4.666270 6.411756 6.456852 8.485348 7.819114 9.369543 5.513547 5.827325 6.440404 5.060802 4.255420 2.149899 1.797134 1.800726 0.000000 7.012047 4.351365 7.324316 2.518824 3.246912 4.329831 4.840545 4.971563 2.906660 4.543862 2.169688 4.587501 6.437624 2.976177 5.690491 1.101593 5.725817 8.495741 5.119000 9.125602 6.547965 5.051003 5.925309 4.865213 3.601326 4.942566 3.386298 6.346715 6.428976 5.521056 0.000000 6.829402 4.404830 7.027663 2.601966 3.162465 4.414103 5.419893 4.838116 2.958318 4.365900 2.168397 5.524512 6.215076 3.044663 5.412414 1.103546 6.876569 8.251462 5.164051 8.922241 6.576098 4.925537 6.408106 5.546108 4.737616 5.725076 3.282169 5.788646 6.348599 5.270116 1.754239 0.000000 7.067483 5.478835 6.812713 3.902535 2.511468 4.699236 5.470577 4.775731 3.476124 3.901481 2.171146 5.105582 6.185278 4.095857 4.665915 1.106375 6.412245 8.485393 6.457073 9.368396 7.819700 5.513492 6.441522 5.826229 4.254745 5.067131 2.149693 5.267649 5.522017 4.237812 1.800709 1.797271 0.000000 5.786002 5.006438 6.816404 5.771724 5.658539 4.302769 2.825117 5.175340 4.717856 5.715760 5.313626 2.198915 5.878902 5.049480 6.837245 6.170041 1.106690 6.875453 5.872236 7.097286 6.248342 4.877894 3.151095 2.597382 2.544718 3.106466 6.328664 7.700291 6.684105 7.269725 5.758563 6.994334 6.729096 0.000000 5.008191 5.784688 5.773927 6.816387 5.660716 4.303686 2.825316 4.720068 5.175860 5.316410 5.716880 2.198880 5.051797 5.878507 6.174015 6.837592 1.106690 5.873725 6.873756 6.256486 7.089034 4.878340 2.598945 3.149566 3.106532 2.544403 6.331055 6.999464 5.763817 6.731657 6.682821 7.699813 7.271741 1.785258 0.000000 6.203762 6.203906 6.620843 6.622148 5.386826 4.831152 3.530021 5.236994 5.237191 5.424391 5.424458 2.206255 5.934959 5.935458 6.240452 6.240041 1.106013 7.259839 7.260369 7.797191 7.791064 5.653647 3.809118 3.808084 2.529534 2.529441 5.841989 7.226890 5.935156 6.514743 5.933330 7.225770 6.515846 1.787886 1.787861 0.000000 2.119903 6.501257 2.631386 8.125199 6.309884 4.743707 5.343077 4.048849 6.059550 5.053020 6.741548 6.389266 2.692378 6.925266 5.298869 8.186745 7.275759 1.105501 7.658750 2.200740 7.439756 4.272659 4.678387 6.014525 7.149262 6.068690 7.090710 4.888180 5.144675 6.394330 8.838308 8.389512 8.655574 7.812908 6.834192 8.117320 0.000000 2.118300 6.712678 2.678939 8.405805 6.405570 4.711184 4.784432 4.081592 6.204144 5.120625 6.900166 5.625678 2.723364 7.151687 5.375375 8.409721 6.212240 1.105647 7.932018 2.200409 7.684658 4.461562 3.881073 5.514232 6.564558 5.267434 7.192380 5.279645 4.917404 6.463699 8.924552 8.820603 8.850887 6.817486 5.574486 7.003727 1.786717 0.000000 6.715144 2.118426 8.406708 2.672882 6.403013 4.711611 4.787344 6.204102 4.079556 6.898790 5.117394 5.630155 7.152771 2.720095 8.408228 5.370429 6.215419 7.935084 1.105619 7.687787 2.200527 4.462397 5.516566 3.884667 5.273170 6.569504 7.189313 8.818247 8.924221 8.848879 4.914354 5.271027 6.459186 5.576901 6.819851 7.007422 8.514813 8.629500 0.000000 6.497513 2.119786 8.122691 2.636858 6.311493 4.742833 5.343243 6.058271 4.050274 6.741378 5.055689 6.392892 6.922657 2.695217 8.186139 5.303714 7.277290 7.654149 1.105539 7.430730 2.200586 4.269762 6.011887 4.678876 6.075255 7.153783 7.092985 8.387150 8.837329 8.656489 5.153140 4.890833 6.398837 6.834687 7.812346 8.120444 8.025511 8.508507 1.786679 0.000000 3.392165 7.020457 4.847936 9.089054 8.155333 5.916074 6.034099 5.770384 7.323014 7.015901 8.315212 7.245012 4.589881 7.860422 7.519286 9.772011 7.722726 2.167844 7.883306 1.105555 7.191696 5.217498 5.136424 6.378146 8.133229 7.200429 9.052562 7.289580 7.262712 8.623308 10.218078 9.981373 10.411672 8.026177 7.075693 8.681058 2.550319 2.548803 8.709665 8.420634 0.000000 2.671723 5.698161 4.656780 7.830680 7.226517 4.708050 4.526656 4.897735 6.133396 6.238180 7.229887 5.771093 4.019694 6.592450 7.008170 8.673591 6.128250 2.179718 6.577953 1.103666 5.920989 4.057504 3.599408 4.748165 6.668149 5.904913 8.181310 7.024093 6.773330 8.071095 8.973120 8.972321 9.379234 6.326184 5.512794 7.137755 3.115102 2.551332 7.282801 7.271848 1.791691 0.000000 2.673481 5.450041 4.628858 7.530819 7.142830 4.742442 5.116126 4.871340 5.988916 6.183406 7.080117 6.520114 3.998859 6.348290 6.949623 8.459068 7.206994 2.178524 6.248373 1.103557 5.602311 3.850713 4.450088 5.324027 7.246939 6.631521 8.092907 6.734159 6.940062 8.015707 8.889252 8.550180 9.196427 7.391264 6.786712 8.235937 2.549218 3.114052 7.149440 6.702505 1.791893 1.789142 0.000000 7.021814 3.392193 9.090725 4.847787 8.155628 5.915821 6.031577 7.323634 5.770405 8.315740 7.016147 7.243133 7.861671 4.589868 9.772755 7.519708 7.717131 7.885152 2.167761 7.191265 1.105556 5.218171 6.373703 5.133486 7.201011 8.132240 9.052937 9.982879 10.217879 10.412609 7.263808 7.289211 8.623716 7.068797 8.018742 8.676020 8.429530 8.706270 2.549069 2.549871 8.034274 6.817126 6.462726 0.000000 5.448332 2.673281 7.531438 4.632249 7.145141 4.741175 5.109945 5.989215 4.872801 7.081575 6.186203 6.514898 6.348152 4.000976 8.460822 6.953990 7.197407 6.246421 2.178580 5.595066 1.103570 3.849981 5.314537 4.443055 6.629349 7.242947 8.095810 8.553401 8.888631 9.199132 6.944546 6.739501 8.019874 6.775736 7.379339 8.227232 6.709335 7.142317 3.114183 2.549284 6.456048 5.380764 4.793586 1.791853 0.000000 5.704643 2.672298 7.835824 4.653938 7.225985 4.709012 4.523492 6.135868 4.897094 7.231095 6.236898 5.766434 6.597208 4.018260 8.675382 7.005664 6.119181 6.586034 2.179744 5.930297 1.103670 4.061690 4.744548 3.594825 5.901649 6.664762 8.180351 8.976228 8.974130 9.380079 6.769813 7.021430 8.068705 5.501800 6.316328 7.128554 7.286372 7.284095 2.551390 3.115050 6.826831 5.393061 5.399400 1.791683 1.789142 0.000000 C16H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:17,20,21,15,16,12,18,19,7,10,11,6,8,9,13,14,5,3,4,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:46OOO1O1NCCC3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s5s9;s7;s1s3s8;s2s4s9;s10;s11;s12;s1;s2;s18;s19;s6;s7;s7;s12;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3096499 0.2331202 0.1758525 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= 15576 NPrTT= 78331 LenC2= 13853 LenP2D= 43028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.582993247223 -978.745736026682 -0.162742779459 -978.810258482391 -0.064522455709 -978.133341556628 0.676916925763 -979.070587281334 -0.937245724706 -979.105310914441 -0.034723633106 -979.115011432609 -0.009700518168 -979.116376841912 -0.001365409303 -979.116397403673 -0.000020561762 -979.116232832740 0.000164570933 -979.116231967690 0.000000865050 -979.116233440951 -0.000001473261 -979.116233593329 -0.000000152378 -979.116233670596 -0.000000077267 -979.116233672399 -0.000000001803 -979.116233672502 -0.000000000103 -979.116233672475 0.000000000027 -979.116233672463 0.000000000012 -979.116233672 18 9.742846649730e+02 -5.873526924588e+03 2.126030868173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542479. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.08D+02 1.73D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.40D+02 4.13D+00. 138 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 6.27D-01 7.72D-02. 138 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.39D-04 9.70D-04. 71 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.06D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.60D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 8.81D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 630 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.397 0.011 235.872 -0.037 9.502 144.992 430.405 0.024 431.009 -0.118 23.060 219.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4871.900S 2017-07-27T11:57:03.000+02:00 -18.78661 -18.78660 -18.73798 -18.73796 -14.05353 -10.01022 -10.01020 -9.96677 -9.96675 -9.94535 -9.94534 -9.90973 -9.90972 -9.90310 -9.90309 -9.90308 -9.88855 -9.88855 -9.87792 -9.87426 -9.87284 -0.98485 -0.98463 -0.90693 -0.90619 -0.90019 -0.74927 -0.74713 -0.69705 -0.69387 -0.68634 -0.66482 -0.64859 -0.62074 -0.59031 -0.58564 -0.55729 -0.55403 -0.53426 -0.50430 -0.49999 -0.48599 -0.44006 -0.42879 -0.42488 -0.42442 -0.41968 -0.41626 -0.40483 -0.39122 -0.38852 -0.38616 -0.37849 -0.37130 -0.36532 -0.35654 -0.35454 -0.35102 -0.34993 -0.34788 -0.34624 -0.34018 -0.34004 -0.33599 -0.32347 -0.31102 -0.30928 -0.30898 -0.30637 -0.28779 -0.28616 -0.28530 -0.26729 -0.26722 -0.23843 -0.23788 -0.22802 -0.21308 -0.20535 -0.17455 -0.08210 -0.03874 0.03766 0.03827 0.04503 0.06826 0.07112 0.08955 0.09060 0.09376 0.09625 0.10286 0.11085 0.11530 0.11587 0.13025 0.13612 0.14184 0.14553 0.15012 0.15475 0.16079 0.16457 0.16642 0.16751 0.17061 0.17187 0.17698 0.17819 0.18034 0.18245 0.18848 0.19335 0.19612 0.20038 0.20202 0.20646 0.20732 0.21735 0.22117 0.22300 0.23339 0.24725 0.24904 0.25043 0.25775 0.25828 0.26722 0.26761 0.27068 0.27561 0.27911 0.27928 0.28817 0.29319 0.29386 0.29912 0.30120 0.30882 0.31147 0.31603 0.32412 0.32965 0.34196 0.34494 0.34664 0.36180 0.36401 0.36811 0.37792 0.38906 0.40158 0.40459 0.41188 0.41985 0.43653 0.44835 0.45740 0.46145 0.46480 0.47220 0.48915 0.49869 0.49959 0.50401 0.51650 0.52447 0.52850 0.54449 0.55660 0.56426 0.57450 0.57649 0.61431 0.64691 0.66501 0.67289 0.69792 0.72005 0.74389 0.74428 0.76042 0.77565 0.80702 0.81016 0.81768 0.83477 0.86513 0.86708 0.86936 0.86945 0.88067 0.88791 0.90712 0.92040 0.93576 0.94151 0.94468 0.95122 0.98116 0.99999 1.02731 1.04338 1.05078 1.05245 1.06384 1.06633 1.07040 1.07423 1.08400 1.08445 1.08745 1.09548 1.09901 1.10314 1.11086 1.13137 1.13647 1.14824 1.15115 1.15575 1.16901 1.19811 1.22787 1.24462 1.26410 1.28427 1.28947 1.29882 1.34810 1.35358 1.36927 1.39725 1.48617 1.56075 1.70847 1.72315 1.77669 1.80315 22.35190 22.44260 22.50478 22.50612 22.56109 22.57554 22.59246 22.62383 22.62790 22.62850 22.63842 22.66969 22.69388 22.72742 22.74786 22.75879 31.50505 41.53950 41.54846 41.58240 41.58558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289791 -0.289815 -0.281146 -0.281174 -0.448080 -0.172903 -0.411351 0.121888 0.121774 0.213688 0.213677 -0.353030 0.083218 0.083229 -0.762387 -0.762403 -0.698468 -0.213782 -0.213726 -0.676505 -0.676527 0.267106 0.216074 0.216000 0.201542 0.201532 0.287710 0.268212 0.271287 0.186575 0.271100 0.268411 0.186575 0.208937 0.208941 0.212427 0.223630 0.222682 0.222835 0.223464 0.207911 0.227619 0.228764 0.207914 0.228771 0.227593 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 O O O O N C C C C C C C C C C C C C C C C -0.289791 -0.289815 -0.281146 -0.281174 -0.160370 0.094203 0.020723 0.121888 0.121774 0.213688 0.213677 0.050044 0.083218 0.083229 -0.036312 -0.036316 -0.068163 0.232530 0.232573 -0.012211 -0.012249 0.00000 -2.00323911e-04 -3.52717085e-01 -2.27969050e-04 2.38397161e+02 1.05447883e-02 2.35871566e+02 -3.66809723e-02 9.50192075e+00 1.44992169e+02 -4.4176 -0.0003 0.0003 0.0006 2.2733 6.3399 28.5458 33.6158 41.0243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5163 33.6030 41.0006 51.2697 65.0534 67.4383 70.9090 72.7461 81.8273 88.5881 106.4236 117.7260 118.4157 125.9181 136.8169 198.8696 202.3199 219.9333 230.3847 233.3717 256.0095 256.6207 263.2415 286.7309 287.6662 334.8168 343.8834 358.7754 359.6993 378.2077 407.8756 433.1951 549.5224 553.6759 567.0323 567.1582 592.5980 631.2673 653.2733 691.3590 724.9199 747.9747 767.1175 772.6779 790.5194 798.5342 798.6354 841.3193 842.1837 860.3665 880.6679 957.7653 985.3310 990.1125 1012.9184 1017.0998 1032.5760 1033.2852 1037.0014 1047.3339 1057.2587 1075.8522 1100.1615 1110.2757 1111.0315 1134.6510 1135.6651 1135.8070 1156.6085 1201.3496 1233.9370 1241.4942 1246.0725 1246.2457 1263.3625 1285.9129 1299.2334 1309.1096 1319.3424 1343.3598 1358.5438 1360.7961 1362.0895 1386.5540 1398.4345 1399.2943 1406.4434 1411.0886 1439.0367 1441.0349 1462.5164 1462.5392 1463.0978 1463.5253 1464.8777 1473.2933 1473.6909 1474.1276 1474.5648 1476.0018 1485.9017 1487.2438 1488.2463 1567.0011 1582.2499 1630.6991 1647.2505 2967.2213 2969.8050 2981.6100 2985.9012 2986.5227 2992.8767 2993.0255 3003.4089 3003.5448 3013.2148 3042.4122 3049.6905 3060.0520 3060.0969 3066.6796 3067.2580 3079.7264 3080.1473 3089.2959 3089.6482 3100.8391 3101.4047 3103.7693 3103.9455 3550.8404 3.1876 3.2976 3.2984 3.2002 3.6992 2.4655 2.8201 1.6620 2.3908 2.9004 3.5789 1.3128 1.2327 2.5192 2.8429 3.4416 1.5205 3.8758 1.4890 2.7782 1.5317 1.4049 2.6316 5.1706 3.1620 5.1442 4.7346 5.1942 3.9988 4.2703 3.7148 4.7430 3.8654 3.6766 2.0081 4.3396 2.1591 3.8324 3.8387 6.6678 3.3015 1.5782 6.7117 5.9266 3.0611 1.1136 1.1118 3.1578 3.7236 2.2362 1.4344 1.8289 4.2411 2.1749 1.6569 2.4634 1.5117 2.9742 1.5595 4.8525 2.7990 1.8542 2.3311 2.2204 2.2196 2.5498 1.4689 1.4673 5.5269 2.0227 1.2665 1.8702 1.1367 1.1374 2.3283 1.1309 4.9292 1.9090 1.3467 1.7107 1.4861 1.4717 1.7506 1.2147 1.2719 1.2722 1.2129 1.1736 1.0504 1.0472 1.1079 1.1199 1.0408 1.0507 1.1052 1.0603 1.0889 1.0576 1.0576 2.0871 1.0821 1.0766 1.0685 8.0997 9.9196 4.1111 9.1347 1.0465 1.0479 1.0590 1.0400 1.0400 1.0359 1.0359 1.0578 1.0578 1.0994 1.1028 1.0840 1.1064 1.1064 1.0992 1.1012 1.0976 1.0976 1.0986 1.0985 1.0963 1.0963 1.1021 1.1021 1.0772 0.0015 0.0022 0.0033 0.0050 0.0092 0.0066 0.0084 0.0052 0.0094 0.0134 0.0239 0.0107 0.0102 0.0235 0.0314 0.0802 0.0367 0.1105 0.0466 0.0891 0.0591 0.0545 0.1074 0.2505 0.1542 0.3398 0.3299 0.3939 0.3048 0.3599 0.3641 0.5244 0.6877 0.6641 0.3804 0.8225 0.4467 0.8998 0.9652 1.8778 1.0222 0.5202 2.3271 2.0847 1.1271 0.4184 0.4178 1.3169 1.5561 0.9753 0.6554 0.9885 2.4260 1.2562 1.0016 1.5015 0.9496 1.8709 0.9881 3.1361 1.8434 1.2645 1.6624 1.6126 1.6143 1.9341 1.1162 1.1153 4.3562 1.7200 1.1361 1.6984 1.0398 1.0408 2.1895 1.1018 4.9023 1.9275 1.3811 1.8189 1.6161 1.6056 1.9136 1.3760 1.4655 1.4676 1.4136 1.3768 1.2816 1.2812 1.3962 1.4114 1.3126 1.3260 1.3973 1.3560 1.3933 1.3541 1.3548 2.6790 1.4076 1.4030 1.3944 11.7181 14.6317 6.4410 14.6037 5.4288 5.4453 5.5467 5.4632 5.4655 5.4668 5.4674 5.6221 5.6227 5.8813 6.0143 5.9399 6.1041 6.1042 6.0907 6.1039 6.1334 6.1353 6.1773 6.1783 6.2108 6.2128 6.2554 6.2563 8.0021 0.0329 0.4627 2.0139 0.0002 0.3106 0.0344 1.4508 0.0004 0.0805 5.6718 1.4107 0.0487 3.4897 0.0473 4.1036 4.2132 0.0934 5.5667 0.0419 1.4076 0.0032 2.2733 0.0010 1.4766 0.0877 2.4232 2.8177 9.5856 16.9009 0.2049 1.4577 2.7537 2.6925 0.4173 25.6776 3.0949 35.5006 6.6429 1.1860 18.8068 0.3813 2.7015 10.9332 7.6625 3.6215 1.1272 4.1112 0.9812 0.7941 5.9856 0.1299 21.3766 79.5667 38.9943 16.4770 34.2190 14.5002 147.7364 12.6340 441.1410 110.4148 64.8783 22.2920 0.0012 0.2979 52.9890 1.4937 9.1579 10.7515 175.0949 29.2138 141.3877 0.2644 0.4601 207.0118 0.8942 48.9689 11.3377 4.0402 14.6241 3.1695 2.3091 6.9369 10.0662 0.4999 36.9487 113.9311 9.4416 14.4557 24.0221 28.2613 24.8748 1.0917 21.0534 15.7058 18.0259 6.4250 7.3315 6.2975 362.0611 7.6373 40.0947 1.4564 578.2539 16.3182 0.3940 227.0446 33.9418 17.6457 42.4312 0.1093 66.5786 1.3339 43.1129 50.8167 7.3003 1.3250 11.4163 3.7013 0.3099 21.1860 45.5424 74.5036 8.5183 27.4045 65.8892 9.0343 4.6585 6.8580 5.6237 83.8894 40.4458 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.03 0.01 0.00 -0.03 0.03 0.02 -0.10 0.03 -0.02 0.10 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 0.02 0.01 0.01 -0.03 0.01 -0.01 0.03 -0.05 0.00 0.00 0.02 0.01 -0.04 0.02 -0.01 0.04 0.02 0.01 -0.06 0.02 -0.01 0.06 -0.09 0.00 0.00 0.01 0.01 0.05 0.01 0.00 -0.05 -0.02 -0.01 0.25 -0.03 0.01 -0.26 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.05 -0.01 0.02 -0.05 0.01 -0.02 0.01 0.00 0.00 0.06 -0.01 -0.09 -0.02 0.04 -0.10 0.01 0.01 -0.02 -0.02 -0.04 0.10 0.06 0.01 0.09 0.01 -0.01 0.02 -0.08 -0.02 0.03 -0.08 0.01 -0.02 -0.12 0.00 0.00 0.08 0.12 -0.01 -0.04 -0.10 -0.04 -0.05 0.10 0.05 0.09 -0.12 0.01 -0.02 -0.01 0.27 -0.10 -0.12 0.31 0.03 0.10 0.34 -0.03 0.01 -0.27 0.03 -0.10 -0.35 -0.11 0.13 -0.32 -0.03 -0.02 -0.02 0.03 -0.02 -0.02 -0.01 -0.03 -0.03 0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.01 -0.07 0.00 0.08 -0.09 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