Gaussian 09 GINC-KIMIK2063 CBGUSER 000090358 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,14,15,12,13,9,17,16,11,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;s12;s13;s14s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15907.inp" -scrdir="/scratch/" chk=000090358.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 000090358 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 11 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 34 12 13 14 35 15 36 16 37 16 38 17 39 1.4209 1.3708 1.2341 1.5314 1.5304 1.0971 1.0971 1.5302 1.0973 1.0971 1.5279 1.0966 1.0966 1.5295 1.0968 1.0966 1.5223 1.0973 1.0972 1.5204 1.0962 1.0962 1.0962 1.098 1.0946 1.0946 1.0946 1.39 1.3899 1.395 1.0862 1.3949 1.0857 1.3947 1.0869 1.3949 1.0869 1.4545 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 1 1 1 7 7 30 8 8 8 32 32 33 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 16 1 3 3 3 3 3 3 4 4 4 4 4 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 11 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 12 13 13 14 35 35 15 36 36 16 37 37 16 38 38 15 17 17 16 39 39 116.82 113.4343 109.0176 108.9517 109.4169 109.0517 106.7515 113.4494 108.7958 109.162 109.0937 109.3852 106.7349 111.2226 109.3745 109.5475 109.7624 109.6625 107.1824 111.2029 109.4242 109.5722 109.5277 109.8598 107.1649 111.6601 110.2128 110.291 109.421 109.2272 105.8567 111.4843 109.9025 109.8276 109.036 109.252 107.2372 108.862 109.1337 111.6759 110.0278 107.7014 109.4222 110.986 111.0149 110.2612 108.3149 108.083 108.0747 119.6587 119.6442 120.697 119.6501 120.5658 119.7841 119.6536 122.641 117.6815 119.9968 119.1247 120.8785 119.9958 118.7655 121.2375 120.0066 119.9611 120.0323 123.0775 120.2523 116.6702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 13 13 1 1 12 12 11 11 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 11 11 4 4 4 4 4 4 4 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 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 7 30 31 12 13 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 17 15 17 14 17 14 17 2 39 2 39 150.8085 -89.0856 32.022 -150.0049 30.0911 176.9619 55.3423 -60.779 -60.854 177.5264 61.4051 55.2939 -66.3257 177.5529 -179.0494 59.5479 -57.6559 58.9886 -62.4141 -179.6179 -57.4372 -178.84 63.9563 -177.0543 -55.9251 61.3006 -55.6013 65.5279 -177.2464 60.8106 -178.0603 -60.8346 -178.317 59.8483 -56.6747 -57.1412 -178.9758 64.5012 60.3567 -61.478 -178.001 178.441 57.4248 -60.3211 57.3725 -63.6437 178.6104 -60.0816 178.9021 61.1562 -179.3517 61.097 -58.1031 -57.0616 -176.6128 64.1871 58.3931 -61.1581 179.6418 60.1689 -60.3554 179.9026 -178.3105 61.1652 -58.5768 -61.4036 178.0721 58.3301 -179.9101 0.0814 -0.0072 179.9843 179.9118 1.7307 0.0088 -178.1722 0.0004 179.992 -179.9912 0.0004 -0.0036 -179.6157 178.2667 -1.3454 0.0047 179.9678 -179.9868 -0.0236 -0.0031 -179.9662 179.5992 -0.3639 179.9648 0.0005 -0.0721 179.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8254 LenP2D= 26182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.89D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00356 0.00363 0.00370 0.00388 0.00457 0.00476 0.00493 0.01361 0.01913 0.01993 0.02151 0.02157 0.02161 0.02170 0.02187 0.02200 0.02296 0.02492 0.03460 0.03464 0.03499 0.03551 0.03606 0.03716 0.04777 0.04811 0.04817 0.04834 0.04866 0.04912 0.05367 0.05545 0.05619 0.05722 0.07125 0.08282 0.08330 0.08428 0.08434 0.08448 0.08469 0.10959 0.12160 0.12172 0.12265 0.12280 0.12286 0.12309 0.13798 0.14953 0.15843 0.16001 0.16005 0.16011 0.16043 0.16055 0.16152 0.20898 0.21694 0.21897 0.21913 0.21931 0.21969 0.22011 0.22358 0.22470 0.22956 0.24165 0.24765 0.25084 0.29223 0.29383 0.29407 0.29497 0.29609 0.30043 0.30516 0.31273 0.33364 0.33920 0.33947 0.33976 0.33994 0.34002 0.34008 0.34021 0.34049 0.34052 0.34074 0.34093 0.34103 0.34128 0.34260 0.34284 0.34290 0.34688 0.35150 0.35178 0.35270 0.35594 0.37331 0.39302 0.42363 0.43465 0.46463 0.46564 0.47576 0.48545 0.54293 0.88870 RFO step: Lambda=-1.63037521D-08. 1 2 3 0.00177353 0.00000155 0.00000000 0.00000117 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 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 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 2.79913 2.63257 2.38745 2.91974 2.92084 2.09740 2.09725 2.92067 2.09799 2.09817 2.92192 2.09799 2.09764 2.92103 2.09804 2.09811 2.88962 2.09144 2.09163 2.91800 2.09625 2.09628 2.09673 2.09650 2.09088 2.09092 2.08916 2.68572 2.69153 2.64998 2.06714 2.65523 2.06670 2.69088 2.07370 2.68485 2.07082 2.79137 2.11835 2.06920 1.97722 1.90683 1.90854 1.90491 1.90757 1.85477 1.97519 1.90963 1.90759 1.90726 1.90571 1.85457 1.96372 1.90347 1.90612 1.91380 1.91654 1.85709 1.97833 1.90891 1.90714 1.90610 1.90544 1.85379 1.95677 1.92062 1.91797 1.90208 1.89801 1.86599 1.97108 1.90596 1.90508 1.91208 1.91161 1.85437 1.86718 1.90731 1.90722 1.93879 1.94252 1.90023 1.93640 1.93723 1.94672 1.87799 1.88151 1.88123 2.01194 2.17070 2.10054 2.08766 2.06815 2.12738 2.08303 2.11057 2.08958 2.10731 2.09059 2.08529 2.10978 2.11065 2.06276 2.07804 2.09216 2.11299 2.18318 2.10178 1.99823 -3.11575 -1.01520 1.06245 3.12919 -0.01211 -3.12564 1.02626 -0.99783 -0.99803 -3.12931 1.12978 1.02527 -1.10602 -3.13011 3.12885 1.00135 -1.02148 1.00016 -1.12733 3.13302 -1.02152 3.13417 1.11134 3.13378 -1.01800 1.00450 -1.01680 1.11461 3.13711 1.00491 3.13633 -1.12436 -3.11773 1.04550 -1.00479 -0.99610 -3.11606 1.11683 1.03850 -1.08145 -3.13174 -3.13377 1.01741 -1.00299 1.01643 -1.11558 -3.13598 -1.00355 -3.13556 1.12723 3.12407 1.04374 -1.07677 -1.02855 -3.10888 1.05379 0.99967 -1.08066 3.08201 1.04349 -1.04366 3.14141 -3.11112 1.08491 -1.01321 -1.08361 3.11242 1.01430 -3.13911 0.00132 0.00219 -3.14057 3.13867 -0.00376 -0.00261 3.13815 -0.00020 3.14079 -3.14058 0.00041 0.00103 -3.14055 -3.13973 0.00187 -0.00136 3.13973 3.14084 -0.00126 0.00093 -3.14015 -3.14067 0.00143 -3.13939 0.00184 0.00169 -3.14027 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00007 -0.00005 -0.00007 0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00002 0.00002 0.00003 -0.00004 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00007 0.00006 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00035 -0.00041 -0.00038 0.00045 0.00052 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00017 0.00013 0.00011 0.00017 0.00013 0.00011 0.00016 0.00012 0.00010 -0.00003 -0.00005 -0.00001 -0.00004 -0.00006 -0.00002 -0.00003 -0.00005 -0.00001 0.00026 0.00028 0.00029 0.00028 0.00030 0.00030 0.00029 0.00031 0.00031 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00022 0.00028 0.00029 0.00024 0.00030 0.00030 0.00023 0.00030 0.00030 0.00019 0.00019 0.00018 0.00019 0.00019 0.00018 0.00022 0.00022 0.00021 -0.00005 0.00010 -0.00011 0.00004 0.00002 -0.00002 0.00008 0.00004 0.00010 0.00011 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 -0.00007 -0.00003 -0.00007 -0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00008 -0.00007 -0.00004 -0.00003 0.00017 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00009 -0.00001 -0.00003 0.00002 -0.00003 0.00004 0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00007 -0.00004 -0.00002 0.00001 0.00011 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00003 -0.00004 0.00003 0.00005 -0.00008 0.00004 0.00010 -0.00013 0.00000 -0.00004 0.00003 -0.00002 -0.00008 0.00010 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00045 0.00039 0.00046 0.00011 0.00014 0.00061 0.00058 0.00060 0.00055 0.00052 0.00054 0.00056 0.00052 0.00054 0.00058 0.00061 0.00058 0.00064 0.00068 0.00064 0.00062 0.00066 0.00063 0.00003 0.00005 0.00009 0.00007 0.00008 0.00012 0.00007 0.00009 0.00013 0.00132 0.00131 0.00134 0.00126 0.00125 0.00128 0.00129 0.00128 0.00132 0.00028 0.00025 0.00024 0.00025 0.00022 0.00021 0.00023 0.00020 0.00019 0.00068 0.00078 0.00065 0.00072 0.00081 0.00068 0.00070 0.00080 0.00067 0.00043 0.00042 0.00042 0.00046 0.00045 0.00045 0.00048 0.00047 0.00047 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00001 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00004 0.00000 -0.00012 -0.00013 -0.00009 -0.00010 2.79930 2.63257 2.38743 2.91976 2.92084 2.09739 2.09724 2.92068 2.09799 2.09817 2.92195 2.09799 2.09762 2.92104 2.09802 2.09809 2.88960 2.09143 2.09163 2.91801 2.09624 2.09627 2.09668 2.09649 2.09087 2.09092 2.08917 2.68568 2.69150 2.65001 2.06715 2.65528 2.06671 2.69087 2.07369 2.68484 2.07080 2.79141 2.11834 2.06912 1.97721 1.90680 1.90856 1.90488 1.90761 1.85478 1.97523 1.90963 1.90754 1.90727 1.90570 1.85458 1.96373 1.90342 1.90615 1.91380 1.91652 1.85712 1.97830 1.90895 1.90713 1.90610 1.90542 1.85381 1.95674 1.92066 1.91794 1.90208 1.89806 1.86596 1.97109 1.90597 1.90504 1.91209 1.91159 1.85439 1.86719 1.90724 1.90719 1.93877 1.94253 1.90034 1.93640 1.93725 1.94673 1.87799 1.88149 1.88121 2.01201 2.17066 2.10051 2.08769 2.06820 2.12729 2.08307 2.11067 2.08945 2.10731 2.09055 2.08532 2.10976 2.11056 2.06286 2.07803 2.09218 2.11297 2.18318 2.10176 1.99825 -3.11530 -1.01480 1.06291 3.12929 -0.01197 -3.12502 1.02684 -0.99723 -0.99748 -3.12880 1.13032 1.02582 -1.10550 -3.12957 3.12943 1.00197 -1.02090 1.00081 -1.12665 3.13366 -1.02089 3.13483 1.11196 3.13381 -1.01795 1.00459 -1.01674 1.11469 3.13723 1.00499 3.13642 -1.12423 -3.11641 1.04681 -1.00345 -0.99485 -3.11481 1.11812 1.03979 -1.08017 -3.13043 -3.13349 1.01766 -1.00275 1.01668 -1.11536 -3.13577 -1.00332 -3.13536 1.12742 3.12476 1.04453 -1.07612 -1.02783 -3.10806 1.05447 1.00037 -1.07986 3.08267 1.04392 -1.04324 -3.14136 -3.11066 1.08536 -1.01276 -1.08313 3.11289 1.01477 -3.13909 0.00134 0.00218 -3.14057 3.13864 -0.00381 -0.00260 3.13814 -0.00016 3.14081 -3.14055 0.00041 0.00101 -3.14056 -3.13974 0.00187 -0.00141 3.13971 3.14081 -0.00126 0.00097 -3.14014 -3.14063 0.00144 -3.13951 0.00171 0.00160 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.008375 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.333130e-08 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 11 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 34 12 13 14 35 15 36 16 37 16 38 17 39 1.4812 1.3931 1.2634 1.5451 1.5456 1.1099 1.1098 1.5456 1.1102 1.1103 1.5462 1.1102 1.11 1.5457 1.1102 1.1103 1.5291 1.1067 1.1068 1.5441 1.1093 1.1093 1.1095 1.1094 1.1064 1.1065 1.1055 1.4212 1.4243 1.4023 1.0939 1.4051 1.0936 1.424 1.0974 1.4208 1.0958 1.4771 1.121 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 1 1 1 7 7 30 8 8 8 32 32 33 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 16 1 3 3 3 3 3 3 4 4 4 4 4 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 11 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 12 13 13 14 35 35 15 36 36 16 37 37 16 38 38 15 17 17 16 39 39 118.5567 113.2863 109.2533 109.3513 109.1431 109.2959 106.2708 113.17 109.4137 109.2968 109.278 109.189 106.2593 112.513 109.0607 109.2126 109.6525 109.8095 106.4032 113.3499 109.3726 109.2711 109.2112 109.1734 106.2144 112.1148 110.0433 109.8914 108.981 108.748 106.9134 112.9344 109.2035 109.153 109.554 109.5271 106.2476 106.9817 109.2809 109.2758 111.0845 111.2984 108.8754 110.9474 110.9951 111.5386 107.6007 107.8027 107.7864 115.2759 124.3717 120.3523 119.6143 118.4961 121.8896 119.349 120.9267 119.7243 120.74 119.7817 119.4783 120.8815 120.9312 118.1873 119.0628 119.872 121.0652 125.0868 120.4232 114.4901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 13 13 1 1 12 12 11 11 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 11 11 4 4 4 4 4 4 4 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 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 7 30 31 12 13 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 17 15 17 14 17 14 17 2 39 2 -178.5195 -58.1665 60.8741 179.2891 -0.6937 -179.0859 58.8005 -57.1713 -57.1828 -179.2964 64.7318 58.7434 -63.3702 -179.342 179.2699 57.3734 -58.5267 57.3052 -64.5913 179.5086 -58.5286 179.575 63.6749 179.5522 -58.3268 57.5538 -58.2584 63.8626 179.7432 57.5773 179.6983 -64.4211 -178.6327 59.9029 -57.5703 -57.0725 -178.5369 63.9899 59.5019 -61.9626 -179.4358 -179.5518 58.293 -57.4673 58.2373 -63.9178 -179.6782 -57.499 -179.6541 64.5855 178.9962 59.8021 -61.6946 -58.9315 -178.1256 60.3777 57.2769 -61.9172 176.5861 59.7877 -59.7973 -180.0107 -178.254 62.161 -58.0524 -62.0865 178.3285 58.1151 -179.8578 0.0754 0.1257 -179.9411 179.8326 -0.2155 -0.1493 179.8026 -0.0113 179.9541 -179.9421 0.0234 0.059 -179.9404 -179.8935 0.1071 -0.0777 179.8933 179.9567 -0.0723 0.0534 -179.9172 -179.9472 0.0822 -179.8735 0.1055 0.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|39 H 1S|2S 1.13221 0.85946 0.93803 0.88898 0.99756 1.17647 1.30153 0.15655 0.34522 0.43971 1.13250 0.85919 0.97559 0.85241 1.27638 1.06334 1.04167 0.41297 0.23583 0.35462 1.17426 0.81419 0.72510 0.60515 0.86518 0.88906 0.91945 0.04588 0.14481 0.20464 1.17427 0.81419 0.72510 0.60332 0.87006 0.88673 0.91675 0.04907 0.14650 0.19803 1.17425 0.81423 0.72445 0.60437 0.86893 0.88780 0.92164 0.06051 0.13810 0.19122 1.17427 0.81421 0.72653 0.59681 0.86966 0.88644 0.91670 0.04928 0.13756 0.19376 1.17424 0.81415 0.72559 0.60718 0.85893 0.89735 0.92862 0.04981 0.14416 0.21290 1.17426 0.81426 0.72623 0.58834 0.86734 0.88877 0.91868 0.05014 0.14701 0.19190 1.17433 0.81411 0.74558 0.61346 0.81226 0.84171 0.96684 0.05175 0.11602 0.20710 1.17422 0.81433 0.72665 0.66937 0.89024 0.91482 0.91793 0.16092 0.21235 0.22189 1.17441 0.81395 0.78319 0.25234 0.80029 0.92014 0.84195 -0.03207 -0.00364 0.07157 1.17430 0.81409 0.74948 0.53047 0.90855 0.92129 0.82341 0.05844 0.20316 0.19271 1.17427 0.81407 0.74933 0.52074 0.92616 0.90007 0.83780 0.07384 0.11687 0.23810 1.17438 0.81402 0.75549 0.53743 0.91261 0.90238 0.80796 0.15570 0.09352 0.21672 1.17437 0.81393 0.75378 0.57141 0.90358 0.92214 0.79518 0.09870 0.18120 0.16997 1.17428 0.81396 0.75890 0.37721 0.90733 0.90422 0.84372 -0.07897 -0.18489 0.07181 1.17455 0.81391 0.79496 0.46800 0.91878 0.84745 0.75887 0.14747 0.12758 0.17635 0.51893 0.27913 0.51906 0.28216 0.51900 0.28799 0.51924 0.28183 0.51882 0.28266 0.51885 0.28216 0.51883 0.28798 0.51892 0.28380 0.51612 0.26709 0.51657 0.26195 0.51951 0.27965 0.51952 0.27861 0.52185 0.26451 0.51883 0.26726 0.51570 0.27198 0.51568 0.27234 0.51620 0.26568 0.51492 0.22481 0.51935 0.21732 0.51826 0.23724 0.51401 0.20986 0.52034 0.30778 4.2663 1.4591 -0.2986 4.5188 -129.4201 -108.1542 -101.3482 -17.6919 5.6520 -4.1360 -16.4459 4.8200 11.6260 -17.6919 5.6520 -4.1360 84.9960 14.0809 3.4019 -8.0705 127.8694 -23.7188 -37.2712 0.3702 -2.0965 18.7914 -16556.1271 -648.0013 -322.5060 -894.6121 285.1976 -38.0068 -3.3679 25.4150 7.6512 -2789.0281 -2460.0448 -152.5584 -51.6503 13.6233 15.7146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,14,15,12,13,9,17,16,11,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;s12;s13;s14s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.532566 0.000000 4.989884 11.168039 0.000000 6.351317 12.246635 1.545061 0.000000 3.819415 9.713366 1.545642 2.581547 0.000000 7.568587 13.673585 2.579747 1.545552 3.963519 0.000000 2.419780 8.719063 2.570980 3.957593 1.546215 5.150525 0.000000 8.912032 14.797727 3.964161 2.582986 5.164419 1.545744 6.501403 0.000000 1.481237 7.246289 3.931161 5.132559 2.551310 6.475489 1.529123 7.715054 0.000000 10.143187 16.199736 5.155318 3.960963 6.504305 2.575633 7.725859 1.544140 9.036621 0.000000 1.393098 5.147044 6.292302 7.580574 5.006188 8.867023 3.733830 10.159079 2.471359 11.439818 0.000000 2.377253 4.884665 7.344932 8.726526 6.192751 9.918017 4.783688 11.281869 3.744515 12.488626 1.421219 0.000000 2.491930 4.345228 6.824077 7.927780 5.375434 9.335683 4.406895 10.495655 2.908015 11.873756 1.424294 2.468650 0.000000 3.671978 3.691804 8.660261 9.995745 7.431722 11.238114 6.090538 12.566981 4.910150 13.811778 2.440501 1.402311 2.833920 0.000000 3.747737 2.942183 8.228217 9.313501 6.772373 10.733401 5.803035 11.873308 4.312133 13.264508 2.442259 2.831133 1.405088 2.451882 0.000000 4.222607 2.433815 9.067709 10.276114 7.699058 11.625896 6.537193 12.855622 5.155904 14.188162 2.832487 2.456715 2.458067 1.423954 1.420763 0.000000 5.698968 1.263383 10.529336 11.711127 9.140247 13.079814 8.008607 14.286553 6.607794 15.636330 4.309553 3.801956 3.813243 2.510929 2.523160 1.477127 0.000000 5.080958 11.360300 1.109895 2.179452 2.178531 2.801647 2.789245 4.244412 4.205827 5.261005 6.409753 7.353333 7.061991 8.692607 8.451235 9.197008 10.660986 0.000000 5.113334 11.426397 1.109817 2.180664 2.180455 2.815395 2.801305 4.258796 4.229009 5.283155 6.454527 7.404093 7.108486 8.750630 8.505775 9.256985 10.726123 1.775893 0.000000 6.566110 12.226735 2.181765 1.110211 2.819232 2.180438 4.259390 2.814553 5.272002 4.254785 7.726360 8.930630 7.955920 10.154407 9.316814 10.345182 11.754962 3.096313 2.533121 0.000000 6.529019 12.147285 2.180321 1.110306 2.804678 2.179354 4.241515 2.807857 5.239041 4.245154 7.675189 8.876601 7.897559 10.091191 9.249721 10.275874 11.679320 2.539242 3.096160 1.776403 0.000000 4.123510 9.604195 2.177696 2.802637 1.110211 4.240739 2.185865 5.269502 2.777779 6.669203 5.164545 6.417169 5.348335 7.574751 6.701483 7.714961 9.115557 2.533592 3.093851 3.136855 2.567390 0.000000 4.148458 9.671222 2.179530 2.813999 1.110026 4.258705 2.187751 5.293002 2.799303 6.697340 5.205941 6.460377 5.397822 7.626941 6.758779 7.773534 9.179260 3.093749 2.531766 2.595720 3.131279 1.777850 0.000000 7.660018 13.896897 2.812744 2.181680 4.259235 1.110233 5.277567 2.179756 6.670129 2.804621 8.993009 9.971760 9.556311 11.318219 10.958706 11.785033 13.249921 3.127496 2.592058 2.535397 3.096116 4.783331 4.458368 0.000000 7.620515 13.820724 2.805103 2.180394 4.244048 1.110272 5.255724 2.179294 6.637449 2.798232 8.941689 9.915314 9.501434 11.253690 10.895430 11.717189 13.175926 2.568720 3.137311 3.095957 2.536418 4.426475 4.785772 1.775872 0.000000 2.638620 9.018049 2.822741 4.266516 2.188300 5.297714 1.106740 6.708519 2.159624 7.837759 3.973079 4.847984 4.806703 6.191234 6.160976 6.768382 8.236545 3.139644 2.598007 4.465743 4.794471 3.103634 2.539437 5.189906 5.467349 0.000000 2.621237 8.975373 2.802045 4.244112 2.186427 5.261782 1.106844 6.671622 2.156683 7.791598 3.944000 4.811183 4.780384 6.149838 6.127566 6.728095 8.192918 2.562134 3.125996 4.790568 4.436083 2.548428 3.103720 5.447874 5.130668 1.778409 0.000000 9.070769 14.786542 4.255606 2.813335 5.291048 2.178953 6.693314 1.109286 7.812973 2.182081 10.273018 11.445086 10.521882 12.698360 11.881001 12.915940 14.327668 4.782540 4.451918 2.588764 3.133587 5.458465 5.184358 2.531937 3.093705 6.840667 7.035456 0.000000 9.031382 14.706824 4.245862 2.806088 5.271999 2.178310 6.670382 1.109302 7.778143 2.181746 10.221467 11.389996 10.464293 12.634498 11.814692 12.846748 14.251726 4.434288 4.786645 3.132168 2.573545 5.140806 5.460680 3.093570 2.535199 7.048606 6.788140 1.774723 0.000000 2.123796 7.075858 4.247342 5.281358 2.816705 6.678694 2.188609 7.819423 1.109543 9.186719 2.749574 4.071238 2.838729 5.090437 4.178922 5.151133 6.545659 4.419222 4.788726 5.487301 5.151205 2.584386 3.165656 7.044577 6.780145 3.093365 2.522989 7.964476 7.724034 0.000000 2.123640 7.114180 4.275380 5.318877 2.835020 6.724557 2.191213 7.871305 1.109422 9.244775 2.768354 4.090090 2.866896 5.116875 4.212140 5.183739 6.581284 4.792597 4.468035 5.223650 5.488047 3.159375 2.628232 6.859213 7.056753 2.519501 3.092591 7.811930 7.978295 1.805091 0.000000 10.218456 16.355635 5.308642 4.280463 6.712498 2.841803 7.832978 2.197774 9.187628 1.106446 11.533095 12.523363 12.036990 13.860519 13.427940 14.296935 15.750142 5.179552 5.500921 4.815781 4.464514 6.818751 7.075426 3.168092 2.610902 7.991950 7.741278 3.108105 2.547097 9.292495 9.522055 0.000000 10.254031 16.428625 5.316960 4.285945 6.728245 2.842618 7.853157 2.198393 9.217984 1.106466 11.579699 12.574295 12.088170 13.919671 13.487479 14.360222 15.820046 5.482740 5.210722 4.480142 4.812062 7.063595 6.863904 2.618693 3.159097 7.808426 7.960748 2.548703 3.108322 9.495277 9.382999 1.785740 0.000000 11.076129 16.999270 6.096123 4.781136 7.360378 3.539250 8.658878 2.204549 9.909321 1.105537 12.343024 13.437097 12.699067 14.739113 14.076462 15.053756 16.487336 6.251812 6.272946 4.944247 4.933568 7.448209 7.477911 3.820456 3.815565 8.809223 8.763676 2.530007 2.529995 10.007437 10.067706 1.787290 1.787121 0.000000 2.555410 5.849306 7.238995 8.702079 6.268426 9.769836 4.760754 11.201486 4.034923 12.314777 2.167922 1.093883 3.447991 2.187189 3.924587 3.459396 4.695985 7.151969 7.199056 8.982456 8.935223 6.601262 6.636695 9.749401 9.697202 4.677458 4.641936 11.425008 11.375460 4.500194 4.511756 12.295706 12.342207 13.307626 0.000000 2.780925 5.015060 6.322549 7.275203 4.805143 8.743848 4.117495 9.804707 2.597715 11.234153 2.196768 3.464083 1.093649 3.927551 2.166607 3.445142 4.688145 6.659353 6.697964 7.232154 7.177893 4.674915 4.720045 9.029838 8.980929 4.645950 4.630295 9.777788 9.724237 2.344566 2.368146 11.450125 11.496787 12.004075 4.353943 0.000000 4.544112 3.982239 9.508166 10.893413 8.354786 12.077724 6.950509 13.448068 5.875455 14.645333 3.436284 2.167793 3.931258 1.097354 3.445557 2.183965 2.719220 9.482167 9.542559 11.087006 11.022893 8.537303 8.589542 12.114911 12.048035 6.971751 6.927826 13.610109 13.544678 6.096666 6.122170 14.657844 14.719184 15.600110 2.525356 5.024875 0.000000 4.662860 2.629076 8.819146 9.781559 7.311457 11.252924 6.515117 12.299206 4.989419 13.738289 3.445101 3.926649 2.181282 3.435674 1.095830 2.165697 2.717148 9.103708 9.158337 9.715024 9.644729 7.144551 7.204361 11.532012 11.467245 6.938205 6.906809 12.251554 12.182027 4.726741 4.761352 13.944363 14.006416 14.494085 5.020262 2.510634 4.337668 0.000000 6.221550 2.070520 11.165816 12.421752 9.842071 13.737131 8.608348 15.002385 7.291754 16.306822 4.875474 4.060043 4.650941 2.659710 3.487134 2.193472 1.120985 11.237688 11.304752 12.510332 12.434693 9.873943 9.936959 13.861277 13.785630 8.759530 8.713400 15.080909 15.004347 7.303400 7.337437 16.382291 16.453528 17.194566 4.763685 5.613385 2.391113 3.818046 0.000000 2.5036496 0.0853112 0.0828744 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= 195 196 196 197 198 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8105 LenP2D= 25653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.94D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.847229441705 -733.910800681193 -0.063571239488 -734.119584927695 -0.208784246502 -730.976066673676 3.143518254019 -733.924718395366 -2.948651721690 -734.220301224914 -0.295582829548 -734.234272891737 -0.013971666823 -734.235239979127 -0.000967087389 -734.235729593899 -0.000489614772 -734.235746527947 -0.000016934048 -734.235652539006 0.000093988941 -734.235651089068 0.000001449938 -734.235653077004 -0.000001987936 -734.235653088846 -0.000000011842 -734.235653134643 -0.000000045797 -734.235653137582 -0.000000002939 -734.235653137654 -0.000000000072 -734.235653137660 -0.000000000006 -734.235653137665 -0.000000000005 -734.235653138 19 7.315593193946e+02 -3.852523792177e+03 1.314927751010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67851119e+00 5.74046253e-01 -1.17480665e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 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 -0.005578653 0.031288777 -0.012445089 -0.019412327 -0.038265862 0.011974072 0.002098470 -0.003886776 0.000643837 -0.003566980 0.004365664 -0.001120685 0.001600299 0.005556469 -0.000629985 -0.004513663 -0.008370720 0.003049408 -0.002606098 0.003269721 0.003030029 0.000973550 0.005817390 -0.001481501 0.026033953 -0.010381713 0.003681042 0.006087832 -0.002951083 -0.000118730 0.008871725 -0.000283946 0.005904831 -0.007302077 0.018406574 -0.009721422 -0.013642932 -0.023897468 0.007316014 0.005356910 0.012800207 -0.003093407 0.013049905 -0.008584749 0.010057728 -0.011518562 -0.001902657 -0.004566964 0.004636994 0.017758729 -0.007556154 0.000740340 0.006888521 0.004071402 -0.000467450 0.003566560 -0.007327736 -0.001050143 -0.007117271 -0.004007752 0.000894798 -0.003446343 0.007332713 0.000362988 -0.003738412 0.007557109 -0.000913347 -0.007163335 -0.004185019 -0.000169105 0.003436628 -0.007362697 0.002522124 0.006758475 0.003854010 -0.001416751 0.000731995 -0.006488175 0.001645495 0.004843586 0.004548914 -0.003499280 -0.006596425 -0.003224762 -0.000732481 -0.003567708 0.007233308 0.001556632 -0.005480842 0.007879906 -0.005066879 -0.006468619 -0.002271689 0.002751171 0.006093425 0.003290472 0.000276844 0.002914547 -0.006731997 0.007487431 -0.003215945 -0.000689252 0.004704389 0.004257050 -0.000530826 0.005716682 -0.000624427 0.002353446 -0.005158490 0.002396557 -0.003685628 -0.006363143 -0.003969359 -0.000234930 -0.004390172 0.008762786 -0.006303842 0.038265862 0.008360067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.252357296254 -734.252507460461 -0.000150164207 -734.252655436499 -0.000147976038 -734.252655402059 0.000000034440 -734.252655528041 -0.000000125982 -734.252655591717 -0.000000063676 -734.252655595757 -0.000000004040 -734.252655596153 -0.000000000396 -734.252655596162 -0.000000000009 -734.252655596190 -0.000000000028 -734.252655596 10 7.304130035852e+02 -3.807486170189e+03 1.293103406341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.806758 -18.751615 -9.984132 -9.976079 -9.965299 -9.926111 -9.922682 -9.921858 -9.918303 -9.917976 -9.906133 -9.903892 -9.896226 -9.892353 -9.890787 -9.889653 -9.881477 -0.983395 -0.940416 -0.791997 -0.743789 -0.722541 -0.700561 -0.695994 -0.677649 -0.639895 -0.596554 -0.582051 -0.561909 -0.539097 -0.524811 -0.517915 -0.514396 -0.488084 -0.452776 -0.451180 -0.426506 -0.423083 -0.407307 -0.401647 -0.391548 -0.386414 -0.378415 -0.372296 -0.370744 -0.357966 -0.356282 -0.345410 -0.338249 -0.331525 -0.327069 -0.321993 -0.319257 -0.299994 -0.299395 -0.291048 -0.285275 -0.284036 -0.282865 -0.276722 -0.269412 -0.244453 -0.209532 -0.198111 -0.092722 -0.052044 -0.000849 0.038421 0.070093 0.076043 0.082832 0.087143 0.098542 0.098972 0.111360 0.115260 0.117575 0.129526 0.135124 0.140964 0.142935 0.145084 0.149883 0.153182 0.155408 0.159814 0.167745 0.173831 0.178167 0.179970 0.186591 0.189127 0.191523 0.193818 0.205065 0.209255 0.219049 0.222120 0.225366 0.235866 0.239039 0.248885 0.252099 0.260460 0.266064 0.269286 0.277099 0.290145 0.290662 0.299222 0.301431 0.301704 0.311213 0.313739 0.319907 0.321286 0.331183 0.337677 0.352361 0.356153 0.363440 0.367136 0.375203 0.379796 0.385557 0.388168 0.401221 0.407891 0.412669 0.422224 0.425573 0.429588 0.437485 0.442412 0.449715 0.468322 0.481492 0.483736 0.488589 0.502626 0.509868 0.511393 0.528722 0.540786 0.554243 0.604110 0.617174 0.620858 0.634222 0.650484 0.686060 0.715264 0.726807 0.740462 0.792034 0.820896 0.822568 0.837663 0.849979 0.876096 0.902564 0.907678 0.913884 0.936122 0.948092 0.958298 0.961355 0.972767 0.981237 1.002935 1.004919 1.023889 1.036245 1.039922 1.078742 1.084165 1.088016 1.097747 1.107704 1.108782 1.134455 1.155747 1.157910 1.160891 1.178917 1.185607 1.200736 1.222505 1.241070 1.270754 1.316735 1.344440 1.415224 1.462226 1.526546 1.676375 1.787669 22.258008 22.473315 22.485748 22.527968 22.549166 22.558161 22.571705 22.608268 22.634556 22.640184 22.663344 22.673553 22.682365 22.705884 22.763587 41.537169 41.549722 29.115829 29.117648 15.957023 15.955919 15.958643 15.955119 15.954485 15.954414 15.953831 15.954394 15.956878 15.958275 15.958121 15.958139 15.958963 15.958259 15.957714 2.534629 2.661785 1.551022 1.384355 1.415400 1.578135 1.602665 1.529305 1.510984 1.567847 1.544265 1.570982 1.412998 1.296815 1.391787 1.209644 1.592017 1.332132 0.936563 0.882553 1.491931 1.306104 0.964512 1.197534 1.264281 1.272783 1.065106 1.578832 1.099956 1.302652 1.835737 1.368454 1.611951 1.368582 1.167916 1.361808 1.115792 1.203240 1.942549 1.050670 1.177910 1.632901 1.020688 1.528444 1.140754 1.790812 2.255069 1.858351 1.399724 1.824684 2.057659 1.030414 1.113289 1.065444 0.993929 1.751795 1.167940 1.049929 1.182804 1.352971 1.247715 1.352701 1.225501 1.292134 1.147594 1.202991 1.303281 1.179572 1.229126 1.591764 0.996783 1.325857 1.113072 1.204993 1.112236 1.142518 1.091871 1.373335 1.369171 1.386689 1.539006 1.454465 1.590794 1.463736 1.246053 1.754469 1.648338 1.576905 1.203269 1.279122 1.156053 1.585945 1.400601 1.306815 1.058797 1.271651 1.777419 2.002458 1.308475 1.561784 1.344478 1.726419 1.846409 1.775170 1.635749 1.954673 1.423972 1.912476 1.487345 1.264855 2.319958 2.199616 1.448375 2.481895 2.289890 1.432531 2.280986 2.230317 2.294415 1.387290 1.990314 2.759860 2.437228 1.384754 2.642080 2.733622 1.147352 2.177439 2.949058 2.345209 2.208721 2.267667 2.094169 2.151865 2.414065 2.679696 2.162410 2.466922 2.758054 2.829285 2.803146 2.747992 2.923910 2.797946 2.985128 2.860274 2.930863 2.934718 3.121527 3.044711 2.379403 3.045717 3.068973 3.067768 2.974450 3.065075 2.454823 2.778685 2.712417 2.640552 2.598864 2.664583 2.674440 2.587214 2.546683 2.546690 2.575409 2.729918 2.727406 2.581172 2.642012 2.854839 2.677162 2.724989 2.770642 2.798633 2.947969 2.848922 5.051034 5.341465 57.411102 57.413927 57.408459 57.412011 57.400514 57.406581 57.412159 57.406142 57.389538 57.394484 57.380613 57.375111 57.372404 57.398690 57.382233 105.844750 105.841967 7.304130035852D+02 PT2829.700S 2017-06-16T21:16:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O 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 -0.235736 -0.204506 -0.387721 -0.384020 -0.385486 -0.365224 -0.412927 -0.366931 -0.343171 -0.702725 0.377853 -0.375881 -0.351254 -0.370212 -0.384260 0.412418 -0.227911 0.201936 0.198775 0.193014 0.198930 0.198528 0.198989 0.193195 0.197278 0.216786 0.221482 0.200840 0.201866 0.213639 0.213902 0.212321 0.211979 0.218121 0.260273 0.263326 0.244498 0.276129 0.171884 0.00000 -9.92611 -9.92268 -9.92186 -9.91830 -9.91798 -9.90613 -9.90389 -9.89623 -9.89235 -9.89079 -9.88965 -9.88148 -0.98339 -0.94042 -0.79200 -0.74379 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0.27812 -0.10741 0.55103 1.04039 0.01107 -0.29772 1.38458 -0.05037 -0.13049 -0.43840 -0.61311 -0.61968 0.66470 0.50722 -0.06612 -1.67834 0.53876 -0.00324 -0.89104 0.05579 0.80818 -0.31037 -0.20789 0.15632 -0.26267 0.02748 0.54793 0.39498 0.10300 0.04676 -0.87735 -1.01499 -0.00771 -0.02042 -0.12904 0.26924 0.62040 0.49269 2.06896 -0.03661 0.04959 -0.81305 0.11351 0.93992 0.12456 -0.05760 0.06818 -1.70972 -0.03969 -0.07872 -0.00926 -0.02711 -0.00672 0.06590 0.04645 -0.00371 0.00245 0.06664 0.00825 0.00520 -0.00297 0.00756 0.09246 0.01894 -0.12838 -0.00206 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 39 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|39 H 1S|2S 1.13234 0.85933 0.94586 0.90701 0.97432 1.17695 1.27691 0.17040 0.36582 0.44524 1.13256 0.85914 0.97832 0.86386 1.30211 1.09049 0.96418 0.42257 0.26760 0.34015 1.17431 0.81422 0.72374 0.62034 0.85524 0.88378 0.91300 0.04490 0.14696 0.19940 1.17431 0.81422 0.72366 0.61933 0.85974 0.88171 0.91036 0.04745 0.14964 0.19177 1.17430 0.81424 0.72267 0.62198 0.85745 0.88310 0.91313 0.06014 0.14552 0.18239 1.17432 0.81424 0.72491 0.61218 0.85774 0.88174 0.91016 0.04079 0.14448 0.19170 1.17427 0.81418 0.72379 0.62554 0.84799 0.89259 0.92890 0.04628 0.14402 0.20781 1.17431 0.81428 0.72444 0.60747 0.85286 0.88384 0.91226 0.04522 0.15079 0.19117 1.17443 0.81411 0.74596 0.63400 0.79420 0.83476 0.94891 0.05871 0.12162 0.19750 1.17426 0.81436 0.72494 0.68454 0.87951 0.90448 0.91500 0.16069 0.20782 0.22957 1.17450 0.81402 0.78225 0.29965 0.78243 0.93256 0.80479 -0.06773 -0.04706 0.15875 1.17434 0.81411 0.74928 0.54791 0.91186 0.91343 0.80553 0.03791 0.17746 0.23594 1.17431 0.81414 0.74738 0.53149 0.93504 0.89389 0.81110 0.05163 0.11775 0.25424 1.17442 0.81405 0.75549 0.54978 0.93144 0.90777 0.76058 0.13509 0.09813 0.22021 1.17441 0.81396 0.75384 0.58597 0.91674 0.92795 0.75348 0.07571 0.15633 0.20452 1.17434 0.81402 0.75565 0.41503 0.90685 0.89766 0.81395 -0.11573 -0.21277 0.16981 1.17462 0.81395 0.79265 0.48627 0.93361 0.86458 0.69127 0.14199 0.13444 0.17629 0.51347 0.29195 0.51352 0.29018 0.51352 0.29542 0.51346 0.29713 0.51330 0.29499 0.51340 0.29214 0.51346 0.29725 0.51344 0.29826 0.51172 0.26978 0.51147 0.27150 0.51413 0.29043 0.51412 0.29086 0.51428 0.27227 0.51434 0.27110 0.51090 0.27910 0.51089 0.27901 0.51131 0.27228 0.51107 0.23247 0.51584 0.22905 0.51370 0.25079 0.50973 0.22056 0.51247 0.32685 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 O O 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 -0.254194 -0.220980 -0.375880 -0.372194 -0.374932 -0.352242 -0.405365 -0.356645 -0.324206 -0.695169 0.365831 -0.367770 -0.330968 -0.346964 -0.362913 0.381186 -0.209668 0.194577 0.196301 0.191059 0.189410 0.191715 0.194458 0.189289 0.188300 0.218496 0.217029 0.195443 0.195017 0.213448 0.214568 0.209999 0.210095 0.216405 0.256464 0.255110 0.235507 0.269702 0.160680 0.00000 2.04379034e+00 4.84186633e-01 -2.84714530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1948 1.2307 -0.7237 5.3874 -136.2021 -103.7303 -105.8594 -17.9921 8.0566 0.2787 -20.9382 11.5336 9.4045 -17.9921 8.0566 0.2787 183.1855 9.1129 -1.0148 -25.2421 135.4053 -63.0395 -11.5097 1.0382 -4.3497 -2.4061 -18442.1264 -541.2666 -236.8205 -953.0119 646.3755 61.3467 71.3897 152.8461 78.2613 -2873.4096 -2786.9979 -132.3951 100.2366 83.0005 30.8183 0 -734.2526556 6.755E-9 1.277E-5 -15.5670227,8.5749849,6.9920378,-13.3766905,5.9898949,0.2071703 C01 [X(C15H22O2)] 2.0437903 0.4841866 -0.2847145 @ -0.000034873 0.000032221 -0.000003889 0.000004638 0.000006838 -0.000017708 -0.000006390 0.000007930 0.000003138 0.000005829 -0.000004119 0.000000140 0.000002776 -0.000014553 0.000001169 0.000000514 0.000015770 -0.000000756 -0.000008039 0.000000232 0.000003408 -0.000003120 -0.000011107 -0.000001587 0.000035222 -0.000058988 0.000017771 0.000000101 0.000010051 0.000005619 -0.000006766 0.000007333 -0.000006061 0.000022751 -0.000020885 0.000011139 0.000034283 0.000028584 -0.000015844 -0.000020176 -0.000008903 0.000001099 -0.000043759 -0.000016105 -0.000000820 0.000025804 0.000008583 -0.000006290 -0.000020375 -0.000021745 0.000003530 -0.000000182 -0.000005060 0.000007126 0.000000296 0.000007366 0.000006300 0.000001634 0.000006151 -0.000005309 -0.000002215 -0.000000974 -0.000003063 -0.000000901 -0.000000595 -0.000003672 0.000002055 0.000009628 -0.000004728 0.000000998 0.000005435 0.000008167 -0.000001304 -0.000006162 0.000006110 -0.000002743 0.000010020 0.000005311 0.000004189 -0.000000840 0.000003474 0.000002898 0.000008375 -0.000001802 -0.000001351 0.000003840 -0.000002705 -0.000002956 0.000007841 -0.000012163 0.000005521 0.000010481 -0.000007763 0.000000303 -0.000003632 0.000007929 0.000001366 0.000009822 0.000006572 0.000002765 0.000003386 -0.000000486 -0.000009809 0.000006223 0.000007468 -0.000008279 -0.000016458 -0.000002863 0.000005013 -0.000000076 0.000004323 0.000015144 -0.000006704 -0.000012987 -0.000000864 -0.000009204 0.000000704 212.15929999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,14,15,12,13,9,17,16,11,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;s12;s13;s14s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000090358 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,14,15,12,13,9,17,16,11,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;s12;s13;s14s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16665.inp" -scrdir="/scratch/" chk=000090358-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 000090358 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000040 0.063012 0.027480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.7171118146 214 496 214 64 64 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 39 39 39 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 0 212.15929999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,14,15,12,13,9,17,16,11,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;s12;s13;s14s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.532566 0.000000 4.989883 11.168039 0.000000 6.351318 12.246636 1.545062 0.000000 3.819414 9.713366 1.545642 2.581547 0.000000 7.568586 13.673585 2.579747 1.545551 3.963519 0.000000 2.419780 8.719063 2.570980 3.957593 1.546215 5.150524 0.000000 8.912031 14.797727 3.964161 2.582986 5.164419 1.545744 6.501402 0.000000 1.481237 7.246289 3.931161 5.132560 2.551310 6.475489 1.529123 7.715053 0.000000 10.143187 16.199737 5.155318 3.960963 6.504305 2.575634 7.725859 1.544140 9.036621 0.000000 1.393099 5.147044 6.292302 7.580574 5.006188 8.867023 3.733830 10.159079 2.471359 11.439818 0.000000 2.377254 4.884665 7.344932 8.726526 6.192750 9.918017 4.783688 11.281868 3.744515 12.488626 1.421219 0.000000 2.491930 4.345228 6.824078 7.927781 5.375433 9.335683 4.406895 10.495655 2.908015 11.873756 1.424294 2.468650 0.000000 3.671979 3.691804 8.660261 9.995746 7.431722 11.238113 6.090538 12.566981 4.910150 13.811778 2.440501 1.402311 2.833920 0.000000 3.747737 2.942183 8.228216 9.313501 6.772373 10.733401 5.803034 11.873307 4.312133 13.264508 2.442258 2.831133 1.405087 2.451883 0.000000 4.222607 2.433815 9.067709 10.276114 7.699058 11.625896 6.537193 12.855621 5.155904 14.188162 2.832486 2.456715 2.458067 1.423954 1.420763 0.000000 5.698968 1.263383 10.529336 11.711128 9.140247 13.079814 8.008607 14.286553 6.607794 15.636331 4.309553 3.801956 3.813243 2.510929 2.523160 1.477127 0.000000 5.080958 11.360300 1.109895 2.179451 2.178531 2.801647 2.789246 4.244412 4.205827 5.261005 6.409754 7.353334 7.061991 8.692607 8.451234 9.197008 10.660986 0.000000 5.113334 11.426397 1.109817 2.180664 2.180455 2.815394 2.801305 4.258796 4.229009 5.283155 6.454528 7.404093 7.108486 8.750630 8.505775 9.256985 10.726123 1.775894 0.000000 6.566110 12.226735 2.181765 1.110211 2.819232 2.180438 4.259390 2.814553 5.272002 4.254785 7.726360 8.930630 7.955921 10.154408 9.316813 10.345182 11.754962 3.096313 2.533122 0.000000 6.529019 12.147285 2.180321 1.110306 2.804679 2.179353 4.241516 2.807856 5.239041 4.245154 7.675189 8.876601 7.897559 10.091191 9.249721 10.275874 11.679321 2.539242 3.096161 1.776402 0.000000 4.123510 9.604195 2.177696 2.802637 1.110211 4.240738 2.185865 5.269501 2.777779 6.669203 5.164545 6.417170 5.348336 7.574751 6.701482 7.714961 9.115557 2.533592 3.093852 3.136854 2.567390 0.000000 4.148458 9.671222 2.179530 2.814000 1.110025 4.258705 2.187750 5.293001 2.799302 6.697340 5.205941 6.460376 5.397822 7.626941 6.758778 7.773533 9.179260 3.093749 2.531766 2.595720 3.131279 1.777849 0.000000 7.660017 13.896896 2.812743 2.181680 4.259235 1.110233 5.277567 2.179756 6.670128 2.804621 8.993009 9.971760 9.556311 11.318219 10.958705 11.785033 13.249921 3.127496 2.592058 2.535397 3.096116 4.783331 4.458368 0.000000 7.620515 13.820724 2.805103 2.180393 4.244048 1.110273 5.255725 2.179295 6.637449 2.798233 8.941689 9.915314 9.501434 11.253690 10.895430 11.717188 13.175927 2.568719 3.137311 3.095957 2.536418 4.426475 4.785772 1.775872 0.000000 2.638620 9.018048 2.822741 4.266516 2.188299 5.297713 1.106740 6.708519 2.159624 7.837760 3.973079 4.847984 4.806703 6.191234 6.160976 6.768381 8.236545 3.139644 2.598007 4.465743 4.794471 3.103634 2.539437 5.189906 5.467349 0.000000 2.621238 8.975373 2.802045 4.244112 2.186427 5.261782 1.106845 6.671621 2.156683 7.791597 3.944001 4.811184 4.780384 6.149838 6.127566 6.728096 8.192919 2.562134 3.125996 4.790568 4.436083 2.548429 3.103720 5.447874 5.130668 1.778410 0.000000 9.070769 14.786542 4.255607 2.813336 5.291048 2.178953 6.693314 1.109286 7.812973 2.182081 10.273018 11.445087 10.521882 12.698360 11.881000 12.915940 14.327668 4.782540 4.451918 2.588764 3.133587 5.458465 5.184359 2.531938 3.093706 6.840668 7.035456 0.000000 9.031381 14.706823 4.245862 2.806087 5.271999 2.178309 6.670382 1.109302 7.778143 2.181746 10.221467 11.389995 10.464292 12.634498 11.814691 12.846748 14.251726 4.434288 4.786644 3.132168 2.573545 5.140805 5.460680 3.093570 2.535199 7.048606 6.788139 1.774724 0.000000 2.123796 7.075859 4.247342 5.281359 2.816705 6.678694 2.188608 7.819422 1.109542 9.186719 2.749574 4.071238 2.838730 5.090438 4.178922 5.151133 6.545660 4.419221 4.788725 5.487300 5.151205 2.584386 3.165655 7.044576 6.780145 3.093364 2.522990 7.964476 7.724034 0.000000 2.123640 7.114180 4.275380 5.318878 2.835020 6.724557 2.191213 7.871305 1.109422 9.244776 2.768354 4.090090 2.866896 5.116875 4.212139 5.183739 6.581284 4.792598 4.468035 5.223651 5.488047 3.159375 2.628232 6.859213 7.056753 2.519502 3.092591 7.811931 7.978294 1.805091 0.000000 10.218455 16.355635 5.308642 4.280462 6.712498 2.841803 7.832978 2.197774 9.187628 1.106446 11.533095 12.523363 12.036990 13.860519 13.427939 14.296935 15.750142 5.179551 5.500921 4.815780 4.464514 6.818751 7.075426 3.168092 2.610902 7.991950 7.741278 3.108105 2.547097 9.292495 9.522055 0.000000 10.254031 16.428624 5.316960 4.285944 6.728245 2.842618 7.853157 2.198393 9.217984 1.106466 11.579699 12.574295 12.088170 13.919671 13.487478 14.360222 15.820046 5.482740 5.210721 4.480142 4.812061 7.063595 6.863903 2.618693 3.159097 7.808426 7.960748 2.548703 3.108321 9.495276 9.382999 1.785740 0.000000 11.076128 16.999270 6.096123 4.781135 7.360378 3.539251 8.658878 2.204549 9.909321 1.105537 12.343024 13.437097 12.699067 14.739112 14.076461 15.053756 16.487336 6.251811 6.272945 4.944246 4.933567 7.448208 7.477911 3.820456 3.815565 8.809223 8.763676 2.530007 2.529995 10.007436 10.067706 1.787290 1.787121 0.000000 2.555410 5.849307 7.238994 8.702079 6.268425 9.769835 4.760753 11.201485 4.034923 12.314777 2.167921 1.093883 3.447990 2.187189 3.924586 3.459396 4.695986 7.151968 7.199055 8.982455 8.935222 6.601262 6.636694 9.749400 9.697201 4.677458 4.641936 11.425008 11.375459 4.500194 4.511756 12.295705 12.342207 13.307625 0.000000 2.780925 5.015060 6.322549 7.275204 4.805142 8.743848 4.117494 9.804707 2.597715 11.234153 2.196768 3.464083 1.093649 3.927551 2.166607 3.445142 4.688145 6.659353 6.697964 7.232154 7.177893 4.674914 4.720045 9.029838 8.980929 4.645950 4.630295 9.777788 9.724236 2.344566 2.368145 11.450124 11.496786 12.004074 4.353943 0.000000 4.544113 3.982239 9.508166 10.893414 8.354786 12.077723 6.950509 13.448067 5.875455 14.645333 3.436284 2.167793 3.931258 1.097354 3.445557 2.183965 2.719220 9.482168 9.542559 11.087006 11.022893 8.537303 8.589542 12.114911 12.048035 6.971751 6.927827 13.610109 13.544677 6.096666 6.122170 14.657844 14.719184 15.600110 2.525356 5.024875 0.000000 4.662861 2.629076 8.819146 9.781560 7.311457 11.252924 6.515117 12.299206 4.989420 13.738289 3.445102 3.926649 2.181283 3.435675 1.095830 2.165697 2.717149 9.103708 9.158337 9.715024 9.644730 7.144551 7.204361 11.532012 11.467245 6.938205 6.906810 12.251555 12.182027 4.726742 4.761353 13.944363 14.006416 14.494085 5.020262 2.510635 4.337668 0.000000 6.221551 2.070520 11.165816 12.421753 9.842071 13.737131 8.608347 15.002385 7.291754 16.306822 4.875474 4.060043 4.650941 2.659710 3.487134 2.193472 1.120985 11.237688 11.304752 12.510332 12.434694 9.873943 9.936959 13.861277 13.785630 8.759530 8.713401 15.080910 15.004347 7.303400 7.337437 16.382291 16.453528 17.194566 4.763685 5.613385 2.391113 3.818046 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,14,15,12,13,9,17,16,11,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;s12;s13;s14s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5036497 0.0853112 0.0828744 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= 10731 NPrTT= 53724 LenC2= 8105 LenP2D= 25653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.94D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.885757581106 -733.913240526443 -0.027482945337 -734.124016427168 -0.210775900725 -731.080699715419 3.043316711749 -733.953214657802 -2.872514942383 -734.235719044103 -0.282504386301 -734.250697835804 -0.014978791701 -734.251851152453 -0.001153316649 -734.252434763003 -0.000583610550 -734.252465463982 -0.000030700979 -734.252699560339 -0.000234096357 -734.252697520482 0.000002039857 -734.252699986801 -0.000002466319 -734.252700039149 -0.000000052348 -734.252700062633 -0.000000023484 -734.252700066567 -0.000000003934 -734.252700066606 -0.000000000038 -734.252700066618 -0.000000000012 -734.252700066630 -0.000000000012 -734.252700067 19 7.304127510720e+02 -3.807485774343e+03 1.293103211390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607115. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 5.56D+02 1.95D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 2.59D+02 3.06D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 7.44D-01 1.04D-01. 115 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 4.47D-04 2.03D-03. 60 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 5.43D-08 2.47D-05. 6 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 3.03D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 8.52D-16 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 534 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.425 -11.622 157.828 -2.402 -1.025 102.636 436.509 -51.122 319.809 -6.538 -2.126 171.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1887.400S 2017-06-16T21:24:11.000+02:00 -18.80675 -18.75162 -9.98413 -9.97608 -9.96530 -9.92611 -9.92268 -9.92186 -9.91830 -9.91798 -9.90614 -9.90390 -9.89623 -9.89236 -9.89079 -9.88966 -9.88148 -0.98339 -0.94042 -0.79200 -0.74379 -0.72254 -0.70056 -0.69600 -0.67765 -0.63990 -0.59656 -0.58205 -0.56191 -0.53910 -0.52481 -0.51792 -0.51440 -0.48808 -0.45278 -0.45118 -0.42651 -0.42308 -0.40731 -0.40165 -0.39155 -0.38642 -0.37842 -0.37230 -0.37075 -0.35797 -0.35629 -0.34541 -0.33825 -0.33153 -0.32707 -0.32200 -0.31926 -0.30000 -0.29940 -0.29105 -0.28528 -0.28404 -0.28286 -0.27672 -0.26941 -0.24445 -0.20953 -0.19811 -0.09272 -0.05205 -0.00085 0.03841 0.07009 0.07604 0.08282 0.08714 0.09854 0.09896 0.11136 0.11526 0.11757 0.12953 0.13512 0.14095 0.14293 0.14508 0.14988 0.15318 0.15540 0.15981 0.16774 0.17383 0.17816 0.17997 0.18658 0.18912 0.19152 0.19382 0.20506 0.20925 0.21904 0.22212 0.22536 0.23587 0.23904 0.24887 0.25210 0.26046 0.26606 0.26930 0.27710 0.29013 0.29066 0.29921 0.30142 0.30169 0.31119 0.31373 0.31989 0.32128 0.33118 0.33766 0.35237 0.35615 0.36344 0.36713 0.37520 0.37979 0.38555 0.38816 0.40124 0.40788 0.41266 0.42222 0.42557 0.42959 0.43748 0.44239 0.44971 0.46832 0.48151 0.48373 0.48858 0.50262 0.50988 0.51138 0.52872 0.54078 0.55424 0.60411 0.61719 0.62086 0.63423 0.65049 0.68609 0.71526 0.72681 0.74045 0.79203 0.82090 0.82256 0.83766 0.84997 0.87609 0.90256 0.90767 0.91387 0.93612 0.94808 0.95829 0.96135 0.97277 0.98123 1.00294 1.00491 1.02390 1.03623 1.03992 1.07875 1.08417 1.08801 1.09775 1.10769 1.10876 1.13445 1.15575 1.15791 1.16089 1.17892 1.18560 1.20073 1.22250 1.24106 1.27075 1.31674 1.34446 1.41523 1.46224 1.52655 1.67637 1.78769 22.25801 22.47331 22.48575 22.52796 22.54916 22.55816 22.57170 22.60826 22.63455 22.64018 22.66334 22.67355 22.68236 22.70588 22.76359 41.53716 41.54973 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 O O 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 -0.254178 -0.220972 -0.375937 -0.372235 -0.374983 -0.352287 -0.405448 -0.356685 -0.324271 -0.695164 0.365722 -0.367744 -0.330908 -0.346964 -0.362838 0.381113 -0.209685 0.194597 0.196326 0.191079 0.189436 0.191746 0.194485 0.189313 0.188312 0.218535 0.217065 0.195461 0.195039 0.213471 0.214587 0.210001 0.210100 0.216407 0.256477 0.255129 0.235518 0.269699 0.160681 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 O O C C C C C C C C C C C C C C C -0.254178 -0.220972 0.014986 0.008280 0.011248 0.025338 0.030152 0.033815 0.103787 -0.058656 0.365722 -0.111267 -0.075779 -0.111446 -0.093139 0.381113 -0.049005 0.00000 -2.04409730e+00 5.59615026e-01 3.22095381e-02 2.79424505e+02 -1.16219125e+01 1.57828314e+02 -2.40228015e+00 -1.02547311e+00 1.02635987e+02 -0.0007 -0.0004 0.0013 1.4902 4.5598 13.0148 16.3968 29.4584 37.4473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3756 29.3874 37.1632 46.4305 83.7423 85.3274 88.9924 116.8802 132.6484 145.6643 152.5758 157.3262 169.6330 202.8054 214.5184 228.1119 297.9640 328.0490 328.5085 401.3499 422.3019 439.3277 479.7653 512.7180 517.5452 607.8097 628.9996 721.3296 727.5959 730.4158 756.2477 771.4358 801.6558 828.6993 832.4132 835.9666 866.3308 888.8975 940.5317 954.0618 957.6002 980.2514 994.9210 998.2599 998.6017 1011.0868 1023.8498 1047.7659 1077.3884 1080.4085 1088.5698 1114.9770 1126.6062 1146.6397 1167.2835 1187.6224 1221.3493 1222.1389 1224.5753 1237.5321 1262.2871 1266.2234 1281.0668 1286.5932 1293.8469 1298.3361 1300.8404 1306.8997 1339.9728 1355.6524 1358.6231 1359.5837 1380.0576 1388.7071 1400.1563 1432.5381 1461.6714 1462.1685 1467.3422 1468.8091 1473.9522 1476.4042 1479.9428 1486.0794 1488.9815 1498.6777 1566.4722 1601.1610 1626.6205 2861.2033 2950.9288 2952.4967 2953.9727 2956.4807 2963.3040 2968.8732 2971.9362 2985.8514 2993.6941 2995.3750 3005.4666 3013.8263 3023.4594 3038.8491 3064.5970 3068.4859 3071.4982 3123.6769 3143.5094 3165.8662 3169.9856 3.6010 4.1969 1.9950 3.7230 4.1346 3.2141 1.8254 4.3697 1.9017 2.3097 4.8362 2.1039 4.7147 3.2770 4.5705 1.1288 3.4513 4.4948 3.6436 3.7604 2.9428 4.2668 3.2505 2.5788 3.9847 7.2263 6.9852 1.0623 3.3302 1.0858 1.1144 5.5009 1.1685 1.2511 5.6599 1.5625 1.2022 1.9011 1.1924 1.3925 7.5143 1.3868 4.5837 1.6604 2.6511 1.1111 3.7152 3.1666 2.4612 2.2890 2.2753 1.3251 2.9171 1.4103 1.2327 1.6754 1.3369 2.1752 1.3971 3.9783 1.2670 1.3012 1.0299 1.1263 1.1023 1.1123 1.3474 1.3291 1.4158 1.6480 1.8491 1.8927 1.4492 1.2173 1.9445 4.3191 1.0726 1.0766 1.0696 1.0931 1.0951 1.0439 1.1029 1.1152 1.1205 2.1749 8.1359 5.9090 6.7960 1.0844 1.0589 1.0571 1.0584 1.0581 1.0591 1.0587 1.0365 1.0970 1.0993 1.0592 1.1022 1.1062 1.1048 1.1049 1.1053 1.1008 1.0993 1.0895 1.0883 1.0954 1.0954 0.0005 0.0021 0.0016 0.0047 0.0171 0.0138 0.0085 0.0352 0.0197 0.0289 0.0663 0.0307 0.0799 0.0794 0.1239 0.0346 0.1805 0.2850 0.2317 0.3569 0.3092 0.4852 0.4408 0.3994 0.6288 1.5729 1.6283 0.3257 1.0387 0.3413 0.3755 1.9288 0.4425 0.5062 2.3107 0.6433 0.5316 0.8850 0.6215 0.7468 4.0598 0.7851 2.6732 0.9749 1.5576 0.6692 2.2946 2.0482 1.6832 1.5743 1.5886 0.9706 2.1814 1.0925 0.9896 1.3923 1.1749 1.9142 1.2344 3.5897 1.1894 1.2292 0.9959 1.0984 1.0872 1.1047 1.3434 1.3375 1.4978 1.7844 2.0110 2.0613 1.6262 1.3832 2.2460 5.2223 1.3502 1.3561 1.3569 1.3894 1.4017 1.3407 1.4233 1.4511 1.4636 2.8781 11.7625 8.9255 10.5944 5.2305 5.4326 5.4294 5.4412 5.4490 5.4795 5.4982 5.3936 5.7623 5.8047 5.5993 5.8659 5.9198 5.9506 6.0116 6.1163 6.1065 6.1105 6.2635 6.3361 6.4686 6.4857 0.2983 0.4014 0.1585 0.0205 0.8965 0.0317 1.1696 4.9191 2.7291 1.4444 2.7561 3.7458 1.3317 1.7675 3.8762 0.0067 0.1660 0.5746 7.0936 0.0023 1.1939 1.3689 0.9041 19.3266 5.9013 48.1495 5.7325 14.3329 0.1163 0.1671 6.2444 2.4478 0.9898 1.3004 31.6515 76.5413 0.0048 2.7490 0.6551 2.2443 99.0756 0.0516 3.6752 6.8975 1.6981 0.1324 8.8043 1.4500 2.2107 4.0461 19.7428 12.6573 10.6873 1.2117 175.5192 0.0059 13.1998 1.6576 0.1694 424.1716 0.0072 5.5525 0.0229 0.8926 0.1627 0.0007 12.6304 1.3329 0.2150 0.6199 5.9583 13.9126 15.9204 11.6584 65.0212 1.3660 0.2139 0.1142 1.6515 5.7036 17.8139 12.9299 5.7743 17.6632 40.1164 37.9899 62.8804 493.8661 44.7336 145.7790 0.1878 4.2355 11.6412 7.9918 24.6347 152.4909 37.7587 0.2097 1.0085 37.5316 2.5098 17.3476 0.7123 95.9327 78.8886 110.2331 54.4157 11.4901 1.5222 13.3248 5.4410 8 8 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 0.00 -0.01 -0.10 0.01 0.02 0.13 0.00 -0.01 -0.06 0.00 -0.01 -0.08 0.00 -0.02 -0.16 -0.01 0.01 0.08 0.00 -0.02 -0.13 -0.01 0.01 0.06 0.00 -0.02 -0.16 -0.01 0.03 0.25 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 -0.01 -0.08 0.00 0.01 0.09 0.01 0.00 -0.02 0.01 0.01 0.07 0.01 0.01 0.14 -0.03 0.05 -0.01 0.03 -0.08 -0.01 0.05 -0.10 -0.14 -0.06 0.08 -0.15 -0.03 0.04 -0.21 0.03 -0.08 -0.21 0.05 -0.08 0.16 -0.06 0.10 0.15 0.00 -0.05 -0.10 0.00 0.02 -0.10 0.05 -0.09 -0.01 -0.08 0.11 -0.03 0.01 0.03 -0.19 -0.01 -0.06 -0.19 -0.08 0.14 0.32 0.05 -0.07 0.34 -0.02 0.04 0.23 0.00 0.00 0.04 0.01 -0.01 -0.15 0.00 0.01 0.15 0.01 0.00 -0.04 0.01 0.02 0.20 0.03 0.12 -0.01 -0.09 -0.15 -0.02 -0.01 0.10 -0.04 0.04 0.04 0.03 0.02 0.14 -0.02 0.00 -0.05 -0.02 0.00 0.16 -0.04 0.06 -0.13 0.07 0.00 0.15 -0.05 0.01 -0.23 0.00 0.01 0.06 0.00 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