Gaussian 09 GINC-KIMIK2023 CBGUSER 000092065 EM64L-G09RevD.01 20-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:16,15,13,12,14,11,9,7,5,3,4,6,8,10,17,2,1/CRV:5.3,6.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;;s12;s11s12;s13;s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32037.inp" -scrdir="/scratch/" chk=000092065.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 000092065 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 15 15 15 16 16 16 17 10 17 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 14 34 13 14 35 36 15 37 38 39 16 40 41 42 43 44 45 1.4222 1.3618 1.2209 1.533 1.5325 1.0975 1.0975 1.5304 1.0968 1.0969 1.5321 1.0968 1.0969 1.5297 1.097 1.0968 1.5329 1.0975 1.0975 1.5225 1.0977 1.0975 1.5018 1.0971 1.0968 1.0963 1.0963 1.3413 1.0871 1.53 1.501 1.0965 1.0969 1.5289 1.0976 1.0974 1.0873 1.5203 1.0962 1.0963 1.0948 1.0946 1.0945 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 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 7 7 7 11 11 30 1 1 1 8 8 32 9 9 14 13 13 13 14 14 35 12 12 12 15 15 37 11 11 12 13 13 13 16 16 40 15 15 15 42 42 43 1 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 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 11 30 31 30 31 31 8 32 33 32 33 33 14 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 39 16 40 41 40 41 41 42 43 44 43 44 44 2 45 45 115.6541 115.9431 108.633 108.439 108.3801 108.7356 106.2936 113.4417 108.8222 109.0878 109.4494 109.0584 106.7653 113.3231 109.0355 108.9806 109.3509 109.1353 106.8086 113.2856 108.9519 109.3715 108.9738 109.2643 106.7868 113.3048 109.0109 109.0862 109.344 109.2606 106.6159 113.8542 109.6024 109.6682 108.7745 109.1798 105.4155 113.2414 109.0895 109.2781 110.497 108.0695 106.4301 108.6802 109.5931 109.4917 109.9406 109.9671 109.1548 123.712 116.726 119.5588 111.2491 109.75 109.6737 108.5181 110.6897 106.8512 111.2709 109.6596 109.8961 109.4041 109.5554 106.9549 123.7768 119.4561 116.7645 111.5075 109.832 109.8923 109.2486 109.0274 107.2307 110.9832 111.018 110.2611 108.3107 108.0878 108.0738 127.29 108.49 124.22 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 17 17 17 10 10 45 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 7 7 30 30 31 31 9 9 34 34 14 14 14 35 35 35 36 36 36 13 13 35 35 36 36 12 12 12 37 37 37 38 38 38 13 13 13 40 40 40 41 41 41 1 1 1 1 1 2 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 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 17 17 17 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 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 32 33 2 45 1 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 11 30 31 11 30 31 11 30 31 1 32 33 1 32 33 1 32 33 14 34 14 34 14 34 12 39 12 39 15 37 38 15 37 38 15 37 38 11 39 11 39 11 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 -179.9987 -59.8343 59.8652 -0.0016 179.9842 179.9838 -176.4118 61.4995 -54.6318 -54.1296 -176.2182 67.6504 60.9907 -61.0979 -177.2293 -177.7659 60.1971 -56.0448 59.8182 -62.2187 -178.4606 -55.3249 -177.3618 66.3963 -177.1433 -55.6741 60.7123 -55.4041 66.0651 -177.5485 61.0604 -177.4705 -61.084 -179.8025 -57.8047 58.2519 -57.9416 64.0562 -179.8872 58.5629 -179.4392 -63.3826 176.5222 54.4471 -60.8267 55.0653 -67.0098 177.7165 -61.2737 176.6512 61.3775 179.1261 -57.3776 58.607 57.3143 -179.1894 -63.2047 -59.0258 64.4705 -179.5449 -179.1667 60.8847 -59.3261 -56.6359 -176.5845 63.2047 57.9148 -62.0338 177.7554 117.5108 -63.1452 -5.2087 174.1353 -121.2866 58.0575 179.8085 -0.8021 0.482 179.8714 178.6221 57.4463 -59.8521 -61.2663 177.5579 60.2595 55.8287 -65.347 177.3545 -119.1339 61.4616 120.0282 -59.3763 3.0733 -176.3313 -178.4085 60.3397 -57.3949 -57.0834 -178.3352 63.9302 59.8673 -61.3845 -179.119 -60.1754 60.3438 -179.9133 61.4153 -178.0655 -58.3226 178.3076 -61.1732 58.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8743 LenP2D= 27278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.30D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00330 0.00334 0.00341 0.00351 0.00360 0.00381 0.00383 0.00458 0.00474 0.00497 0.00712 0.01196 0.01619 0.01886 0.02196 0.02992 0.03444 0.03451 0.03468 0.03508 0.03538 0.03553 0.03561 0.03599 0.03670 0.04070 0.04082 0.04711 0.04788 0.04799 0.04809 0.04823 0.04838 0.04845 0.04861 0.04975 0.05403 0.05454 0.05491 0.05545 0.05614 0.08262 0.08334 0.08372 0.08384 0.08423 0.08426 0.08444 0.08458 0.09349 0.09549 0.10964 0.12102 0.12216 0.12233 0.12240 0.12272 0.12276 0.12284 0.12289 0.12876 0.12917 0.13604 0.15923 0.15991 0.16002 0.16009 0.16042 0.16371 0.20596 0.20802 0.21873 0.21903 0.21907 0.21914 0.21937 0.21948 0.21972 0.21989 0.22138 0.22282 0.22374 0.23169 0.23620 0.28961 0.29135 0.29171 0.29228 0.29312 0.29466 0.29576 0.29815 0.30174 0.30514 0.31722 0.32267 0.33486 0.33570 0.33915 0.33948 0.33957 0.33960 0.33967 0.33973 0.33984 0.33991 0.34012 0.34015 0.34029 0.34033 0.34038 0.34040 0.34057 0.34076 0.34082 0.34100 0.34104 0.34116 0.34235 0.34277 0.34307 0.34780 0.35141 0.35250 0.38140 0.51958 0.58351 0.94262 RFO step: Lambda=-9.65598769D-09. 1 2 0.00122624 0.00000090 0.00000061 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.83616 2.61601 2.35777 2.92009 2.91997 2.09797 2.09768 2.92031 2.09750 2.09746 2.91985 2.09841 2.09807 2.92360 2.09736 2.09743 2.93398 2.09751 2.09476 2.88663 2.09190 2.09184 2.86209 2.09427 2.10035 2.08948 2.08959 2.56823 2.08431 2.93373 2.86198 2.10072 2.09425 2.92101 2.09494 2.09776 2.08453 2.91747 2.09666 2.09620 2.09104 2.09087 2.08942 2.09136 2.02835 1.97554 1.90785 1.90788 1.90696 1.90734 1.85435 1.97547 1.90737 1.90726 1.90707 1.90764 1.85516 1.97679 1.90835 1.90756 1.90633 1.90685 1.85394 1.96568 1.90581 1.90571 1.91346 1.91367 1.85626 1.96978 1.90902 1.91589 1.90626 1.90321 1.85619 1.94970 1.91732 1.91717 1.90541 1.90607 1.86622 1.97283 1.91082 1.88734 1.91529 1.91351 1.86051 1.86991 1.88826 1.88862 1.96279 1.96282 1.88878 2.18791 2.02417 2.07102 1.97389 1.88618 1.91199 1.91216 1.91608 1.85986 1.96990 1.90595 1.90710 1.91448 1.90691 1.85602 2.18983 2.07026 2.02305 1.97118 1.90407 1.90550 1.91256 1.91254 1.85432 1.93693 1.93756 1.94645 1.87752 1.88135 1.88122 2.19488 1.89345 2.19486 3.13139 -1.03165 1.01101 -0.00019 -3.14148 -3.14124 3.14112 1.01152 -1.01182 -1.01222 3.14137 1.11802 1.01077 -1.11883 3.14101 3.14091 1.01066 -1.01193 1.01056 -1.11968 3.14091 -1.01163 3.14132 1.11872 -3.14097 -1.01094 1.01198 -1.01121 1.11882 -3.14144 1.01218 -3.14097 -1.11805 3.13839 -1.01891 1.01148 -1.01343 1.11246 -3.14033 1.00765 3.13353 -1.11926 3.14025 1.02309 -1.02505 1.01455 -1.10262 3.13243 -1.01721 -3.13438 1.10067 3.09446 -1.04787 0.97269 0.96702 3.10787 -1.15475 -1.05468 1.08617 3.10673 -3.14081 1.06985 -1.06782 -1.01676 -3.08929 1.05623 1.01807 -1.05446 3.09106 2.08776 -1.04014 -0.05060 3.10468 -2.08846 1.06682 -3.13799 0.01393 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0.00001 0.00007 0.00002 0.00004 0.00001 0.00010 -0.00005 0.00001 -0.00010 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00005 -0.00138 -0.00141 -0.00147 0.00007 0.00007 0.00001 -0.00047 -0.00044 -0.00044 -0.00047 -0.00044 -0.00044 -0.00042 -0.00039 -0.00039 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00006 -0.00009 -0.00007 -0.00027 -0.00029 -0.00027 -0.00030 -0.00032 -0.00031 -0.00030 -0.00032 -0.00030 -0.00018 -0.00019 -0.00015 -0.00015 -0.00016 -0.00013 -0.00015 -0.00016 -0.00013 -0.00021 -0.00017 -0.00023 -0.00018 -0.00014 -0.00021 -0.00019 -0.00015 -0.00021 -0.00018 -0.00021 -0.00021 -0.00020 -0.00022 -0.00022 -0.00019 -0.00022 -0.00022 -0.00031 -0.00033 -0.00016 -0.00035 -0.00037 -0.00021 -0.00028 -0.00029 -0.00013 -0.00017 -0.00018 -0.00013 -0.00014 -0.00020 -0.00021 0.00009 0.00007 0.00010 0.00008 0.00023 0.00024 0.00028 0.00027 0.00028 0.00032 0.00020 0.00021 0.00025 -0.00089 -0.00087 -0.00092 -0.00089 -0.00087 -0.00085 0.00006 0.00002 0.00006 0.00005 0.00001 0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 2.83596 2.61611 2.35778 2.92009 2.91998 2.09796 2.09767 2.92031 2.09750 2.09746 2.91984 2.09840 2.09807 2.92358 2.09735 2.09743 2.93403 2.09751 2.09476 2.88666 2.09188 2.09182 2.86206 2.09426 2.10034 2.08951 2.08961 2.56823 2.08431 2.93372 2.86193 2.10073 2.09426 2.92099 2.09495 2.09776 2.08453 2.91745 2.09667 2.09621 2.09104 2.09086 2.08941 2.09132 2.02834 1.97547 1.90787 1.90789 1.90698 1.90733 1.85437 1.97549 1.90734 1.90727 1.90706 1.90765 1.85517 1.97683 1.90835 1.90752 1.90632 1.90684 1.85394 1.96570 1.90579 1.90573 1.91345 1.91366 1.85627 1.96975 1.90906 1.91590 1.90625 1.90320 1.85620 1.94964 1.91732 1.91716 1.90541 1.90608 1.86628 1.97278 1.91081 1.88731 1.91530 1.91357 1.86053 1.86995 1.88827 1.88871 1.96274 1.96283 1.88868 2.18792 2.02418 2.07101 1.97392 1.88617 1.91199 1.91218 1.91609 1.85981 1.96992 1.90594 1.90710 1.91447 1.90693 1.85599 2.18987 2.07023 2.02304 1.97118 1.90408 1.90549 1.91258 1.91254 1.85429 1.93692 1.93754 1.94647 1.87751 1.88137 1.88123 2.19485 1.89343 2.19491 3.13001 -1.03306 1.00954 -0.00012 -3.14141 -3.14124 3.14065 1.01108 -1.01226 -1.01269 3.14093 1.11759 1.01035 -1.11922 3.14062 3.14088 1.01061 -1.01197 1.01054 -1.11973 3.14087 -1.01169 3.14123 1.11865 -3.14124 -1.01123 1.01171 -1.01151 1.11850 3.14144 1.01188 -3.14129 -1.11835 3.13821 -1.01910 1.01133 -1.01357 1.11230 -3.14046 1.00750 3.13337 -1.11939 3.14004 1.02292 -1.02528 1.01436 -1.10276 3.13223 -1.01740 -3.13452 1.10046 3.09428 -1.04808 0.97248 0.96682 3.10765 -1.15498 -1.05488 1.08595 3.10651 -3.14112 1.06952 -1.06798 -1.01711 -3.08966 1.05602 1.01780 -1.05475 3.09093 2.08759 -1.04032 -0.05073 3.10454 -2.08866 1.06661 -3.13789 0.01400 -0.01031 3.14158 -3.08891 1.06001 -0.96344 -0.96893 -3.10320 1.15654 1.05077 -1.08349 -3.10695 -2.12363 1.00791 2.05430 -1.09735 0.01759 -3.13405 3.13656 1.00519 -1.01429 -1.01714 3.13467 1.11518 1.01100 -1.12037 -3.13986 -1.04313 1.04397 -3.14105 1.08346 -3.11262 -1.01446 3.11169 -1.08440 1.01377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.008656 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.981580e-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 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 15 15 15 16 16 16 17 10 17 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 14 34 13 14 35 36 15 37 38 39 16 40 41 42 43 44 45 1.5008 1.3843 1.2477 1.5452 1.5452 1.1102 1.11 1.5454 1.11 1.1099 1.5451 1.1104 1.1103 1.5471 1.1099 1.1099 1.5526 1.11 1.1085 1.5275 1.107 1.107 1.5146 1.1082 1.1115 1.1057 1.1058 1.3591 1.103 1.5525 1.5145 1.1117 1.1082 1.5457 1.1086 1.1101 1.1031 1.5439 1.1095 1.1093 1.1065 1.1064 1.1057 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 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 7 7 7 11 11 30 1 1 1 8 8 32 9 9 14 13 13 13 14 14 35 12 12 12 15 15 37 11 11 12 13 13 13 16 16 40 15 15 15 42 42 43 1 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 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 11 30 31 30 31 31 8 32 33 32 33 33 14 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 39 16 40 41 40 41 41 42 43 44 43 44 44 2 45 45 116.2159 113.1902 109.3117 109.3133 109.2608 109.2825 106.2465 113.1862 109.2842 109.2781 109.2672 109.2996 106.293 113.2616 109.3403 109.2953 109.2244 109.2545 106.2229 112.6253 109.195 109.189 109.6333 109.6455 106.3558 112.8602 109.379 109.7724 109.2206 109.0461 106.3519 111.7098 109.8543 109.8456 109.1721 109.2095 106.9267 113.0347 109.482 108.1367 109.7378 109.6358 106.5995 107.1378 108.1894 108.2097 112.4596 112.4615 108.2192 125.3582 115.9766 118.6608 113.0955 108.07 109.5491 109.5587 109.7833 106.5623 112.8667 109.2028 109.2687 109.6918 109.2577 106.3424 125.4682 118.6173 115.9121 112.9401 109.0953 109.1769 109.5815 109.5802 106.2446 110.978 111.014 111.5232 107.5739 107.7936 107.7862 125.7575 108.4864 125.7561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 17 17 17 10 10 45 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 7 7 30 30 31 31 9 9 34 34 14 14 14 35 35 35 36 36 36 13 13 35 35 36 36 12 12 12 37 37 37 38 38 38 13 13 13 40 40 40 41 41 1 1 1 1 1 2 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 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 10 10 10 17 17 17 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 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 32 33 2 45 1 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 11 30 31 11 30 31 11 30 31 1 32 33 1 32 33 1 32 33 14 34 14 34 14 34 12 39 12 39 15 37 38 15 37 38 15 37 38 11 39 11 39 11 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 179.4154 -59.1092 57.9263 -0.0109 -179.9937 -179.98 179.9728 57.956 -57.9733 -57.996 179.9872 64.0579 57.9126 -64.1042 179.9665 179.9606 57.9067 -57.9795 57.901 -64.1529 179.9608 -57.962 179.9841 64.0979 -179.9645 -57.9226 57.9824 -57.9382 64.1037 180.0087 57.9936 -179.9645 -64.0596 179.8165 -58.3793 57.9536 -58.065 63.7393 -179.9279 57.7338 179.5381 -64.129 179.9231 58.6186 -58.731 58.1292 -63.1753 179.4751 -58.282 -179.5865 63.0639 177.2997 -60.0384 55.731 55.4062 178.068 -66.1625 -60.4289 62.2329 178.0023 -179.955 61.2976 -61.1816 -58.256 -177.0034 60.5174 58.3314 -60.416 177.1048 119.6201 -59.5959 -2.8992 177.8849 -119.6599 61.1241 -179.7934 0.7981 -0.5967 179.9948 -176.9947 60.7202 -55.2174 -55.5311 -177.8161 66.2463 60.1932 -62.0918 -178.0294 -121.624 57.7988 117.7551 -62.8221 1.0579 -179.5193 179.7086 57.5921 -58.118 -58.2811 179.6024 63.8923 57.925 -64.1914 -179.9015 -59.7673 59.8165 -179.9679 62.0759 -178.3403 -58.1247 178.2858 -62.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,15,13,12,14,11,9,7,5,3,4,6,8,10,17,2,1/CRV:5.3,6.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;;s12;s11s12;s13;s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315157 0.000000 6.293197 7.747323 0.000000 4.947785 6.644473 1.532972 0.000000 7.546383 9.167096 1.532491 2.598853 0.000000 3.779420 5.214927 2.561039 1.530446 3.954957 0.000000 8.843689 10.282524 2.560302 3.956036 1.532130 5.120062 0.000000 2.393228 4.230343 3.928722 2.556008 5.154523 1.529692 6.466007 0.000000 10.105131 11.675006 3.932071 5.158626 2.560336 6.469562 1.532852 7.713706 0.000000 1.422160 2.734933 5.116327 3.922712 6.478763 2.557671 7.674910 1.522501 9.014470 0.000000 11.371980 12.803361 5.094366 6.457646 3.902455 7.653774 2.534156 8.989176 1.501827 10.208620 0.000000 13.616064 14.938837 7.367721 8.770278 6.274471 9.895063 4.861858 11.263100 3.910298 12.418905 2.508092 0.000000 14.797869 16.232624 8.566145 9.894498 7.333487 11.116472 6.029586 12.425791 4.829435 13.653922 3.559605 1.529957 0.000000 12.304762 13.738500 6.084983 7.420584 4.893038 8.626269 3.579020 9.938839 2.508101 11.157477 1.341287 1.500973 2.501649 0.000000 16.120869 17.459867 9.860170 11.244039 8.703840 12.400770 7.324678 13.757609 6.225072 14.933153 4.848482 2.524978 1.528906 3.857659 0.000000 17.309711 18.742653 11.068605 12.394068 9.817887 13.623831 8.519939 14.932912 7.282297 16.166276 6.010897 3.878370 2.520579 5.021628 1.520325 0.000000 1.361828 1.220935 7.459985 6.195898 8.783722 4.905783 10.019317 3.657209 11.333551 2.356710 12.553287 14.757229 15.984022 13.485129 17.273443 18.499373 0.000000 6.477720 7.739852 1.097509 2.151658 2.147962 2.748497 2.786899 4.198108 4.210172 5.219904 5.210055 7.495929 8.744846 6.324580 9.958406 11.205615 7.563964 0.000000 6.454027 7.729463 1.097524 2.149158 2.152574 2.798670 2.757532 4.200642 4.195191 5.220736 5.187819 7.235746 8.516489 6.022532 9.759251 11.030369 7.540416 1.756410 0.000000 5.025434 6.864462 2.153599 1.096829 2.855028 2.159441 4.254264 2.765065 5.308246 4.177036 6.658719 8.879139 9.940034 7.477910 11.334911 12.439087 6.309701 3.052944 2.471376 0.000000 5.100037 6.941380 2.157057 1.096879 2.807887 2.154464 4.248990 2.802857 5.275753 4.235148 6.643715 9.066224 10.099661 7.689916 11.476180 12.556198 6.390408 2.522744 3.053980 1.760750 0.000000 7.667451 9.389246 2.155877 2.848233 1.096764 4.242837 2.159610 5.302674 2.786774 6.683252 4.182853 6.663457 7.597659 5.284355 8.983767 10.009779 8.936642 2.480723 3.055812 3.223659 2.616301 0.000000 7.617957 9.363287 2.155281 2.816376 1.096914 4.258646 2.156954 5.275291 2.788304 6.662390 4.191341 6.409396 7.366799 4.953698 8.799945 9.845475 8.891457 3.052423 2.513654 2.632853 3.092861 1.761221 0.000000 4.061124 5.182621 2.764360 2.153189 4.228701 1.097007 5.203040 2.152810 6.624039 2.760641 7.699236 9.781019 11.067957 8.572423 12.305198 13.581805 5.037836 3.020281 2.552549 2.519265 3.056164 4.757088 4.467259 0.000000 4.103906 5.255379 2.809879 2.158443 4.226809 1.096828 5.243791 2.156408 6.634507 2.812746 7.731553 10.000418 11.255404 8.801681 12.483806 13.733233 5.096098 2.548177 3.170201 3.063316 2.486266 4.389055 4.769666 1.761098 0.000000 8.973334 10.268740 2.780834 4.235429 2.155825 5.211439 1.097549 6.631703 2.160738 7.739009 2.761978 5.047956 6.280953 3.970048 7.453836 8.698654 10.092203 2.556758 3.062312 4.773265 4.455925 2.506867 3.059467 5.330987 5.104201 0.000000 8.934356 10.250039 2.785457 4.216698 2.156747 5.228839 1.097486 6.612954 2.159622 7.725304 2.773763 4.707234 5.997329 3.516544 7.229824 8.506405 10.056141 3.120680 2.530107 4.397428 4.752106 3.061926 2.500314 5.080274 5.440061 1.760107 0.000000 2.605767 4.618015 4.186369 2.760416 5.257275 2.161385 6.622351 1.097702 7.780412 2.144464 9.101451 11.315569 12.427335 9.948465 13.797925 14.934550 3.899206 4.703468 4.355707 2.515208 3.098407 5.480320 5.147391 2.528030 3.063658 6.959092 6.702437 0.000000 2.622001 4.627445 4.248891 2.810415 5.305418 2.162093 6.694033 1.097525 7.839226 2.149540 9.171657 11.543240 12.638858 10.188928 13.997643 15.117973 3.913464 4.437541 4.761022 3.111853 2.610872 5.225324 5.467413 3.061925 2.495376 6.819850 7.008917 1.746425 0.000000 10.154229 11.827605 4.211237 5.266160 2.778668 6.656325 2.157155 7.790129 1.097123 9.144103 2.147805 4.133430 4.886880 2.633706 6.366864 7.325430 11.413691 4.733357 4.393263 5.186934 5.423859 3.096546 2.556126 6.778633 6.989485 3.062764 2.510290 7.701910 7.942508 0.000000 10.203022 11.855836 4.218587 5.295363 2.791021 6.654922 2.159372 7.820429 1.096847 9.168630 2.116702 4.499555 5.214229 3.198505 6.602094 7.531158 11.459146 4.390706 4.726386 5.523844 5.183409 2.568037 3.119079 6.978188 6.742735 2.505723 3.063445 7.941124 7.792427 1.757126 0.000000 2.066383 2.711037 5.298358 4.254145 6.705272 2.818061 7.817065 2.158294 9.194834 1.096257 10.329107 12.564542 13.830347 11.354886 15.065363 16.322970 2.638332 5.171766 5.477365 4.749073 4.461288 6.835570 7.054237 3.112208 2.629024 7.726944 7.925804 3.056366 2.495686 9.448959 9.295108 0.000000 2.065157 2.710176 5.233178 4.210656 6.653571 2.806396 7.739240 2.158663 9.129485 1.096301 10.249773 12.334244 13.617020 11.118997 14.859044 16.133318 2.637029 5.391555 5.104903 4.365095 4.762614 7.025660 6.792306 2.559994 3.172436 7.836811 7.633664 2.497907 3.060540 9.230046 9.409934 1.786713 0.000000 11.630391 12.955566 5.363401 6.782670 4.323714 7.874046 2.903114 9.264398 2.214884 10.417177 1.087091 2.728827 3.822928 2.102243 4.889045 6.102011 12.771686 5.253368 5.509052 7.141771 6.922579 4.499833 4.836593 7.945396 7.800466 2.697373 3.228487 9.498191 9.415821 3.102276 2.528237 10.424274 10.484066 0.000000 13.767674 14.998956 7.621032 9.035999 6.656318 10.079473 5.240869 11.460658 4.502165 12.551159 3.196531 1.096496 2.162601 2.121475 2.776494 4.191190 14.866794 7.791892 7.331299 9.094954 9.451294 7.193339 6.734503 9.846913 10.228586 5.473482 4.855999 11.476787 11.837609 4.630221 5.256400 12.730507 12.370819 3.472643 0.000000 13.708858 14.942490 7.434372 8.892554 6.430855 9.942142 4.947013 11.361409 4.137411 12.465625 2.636338 1.096911 2.161938 2.149308 2.732267 4.144799 14.818107 7.400604 7.347486 9.132334 9.155349 6.757258 6.743343 9.851556 9.927202 4.889895 4.871424 11.518239 11.617055 4.617158 4.617535 12.515701 12.404616 2.395438 1.761490 0.000000 14.753815 16.266432 8.530665 9.810655 7.214058 11.089213 5.986427 12.364294 4.654564 13.641350 3.489005 2.162267 1.097592 2.727367 2.158078 2.736438 15.971064 8.672695 8.621655 9.895802 9.896698 7.319995 7.288226 11.148804 11.190277 6.193711 6.152647 12.395666 12.482483 4.771730 4.808993 13.788121 13.692542 3.676362 3.068638 2.527984 0.000000 14.860990 16.363294 8.742483 9.994954 7.471017 11.261195 6.278559 12.508547 5.037843 13.768292 3.971810 2.165124 1.097382 2.749832 2.159856 2.760739 16.066085 9.051665 8.651865 9.919532 10.228505 7.782749 7.341753 11.189283 11.503233 6.702210 6.181625 12.413434 12.743908 4.851342 5.484403 14.029026 13.707481 4.480978 2.498810 3.070202 1.763931 0.000000 12.214758 13.731428 6.163105 7.384183 4.924967 8.645717 3.819366 9.874570 2.726375 11.132372 2.101293 2.214685 2.851400 1.087250 4.278820 5.286130 13.418169 6.581561 6.050076 7.281314 7.688818 5.380775 4.742701 8.566793 8.952945 4.460681 3.663229 9.764405 10.150256 2.391380 3.480436 11.432400 11.068639 3.065890 2.542693 3.104704 3.148650 2.659767 0.000000 16.289903 17.551519 10.087921 11.490997 9.019109 12.587129 7.615527 13.959649 6.644570 15.083239 5.265308 2.769853 2.162483 4.165927 1.096177 2.147511 17.407985 10.218093 9.868141 11.544536 11.820237 9.417958 9.077116 12.396754 12.704430 7.779573 7.362899 13.971345 14.280552 6.733706 7.168514 15.242718 14.929648 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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 1.13233 0.85933 0.95470 0.85201 1.00422 1.20984 1.24051 0.11180 0.38529 0.43495 1.13252 0.85920 0.97836 0.84482 1.30034 1.07180 1.01583 0.42873 0.22661 0.35387 1.17427 0.81419 0.72468 0.60522 0.86448 0.88884 0.91914 0.04386 0.15457 0.19683 1.17426 0.81420 0.72533 0.60458 0.86365 0.89050 0.91987 0.04435 0.14867 0.20349 1.17426 0.81419 0.72514 0.60468 0.86504 0.88845 0.91995 0.04607 0.14515 0.20597 1.17425 0.81423 0.72449 0.60439 0.86185 0.89475 0.92036 0.05242 0.14730 0.18783 1.17428 0.81420 0.72701 0.59825 0.85820 0.88888 0.92183 0.03254 0.14798 0.21679 1.17423 0.81419 0.72495 0.60590 0.86158 0.89397 0.93105 0.05295 0.14168 0.20213 1.17424 0.81417 0.72694 0.63332 0.87269 0.89190 0.92540 0.07683 0.15410 0.20111 1.17431 0.81419 0.74660 0.59907 0.77252 0.89408 0.95991 0.03093 0.11687 0.21853 1.17444 0.81403 0.75536 0.47059 0.88151 0.79762 0.91696 0.08709 0.19553 0.12565 1.17424 0.81418 0.72771 0.62980 0.87454 0.89200 0.92465 0.07566 0.15266 0.19872 1.17429 0.81424 0.72859 0.58872 0.86106 0.88879 0.91897 0.02969 0.14380 0.20437 1.17444 0.81403 0.75630 0.46859 0.88310 0.79529 0.91598 0.08414 0.19411 0.12495 1.17426 0.81426 0.72658 0.58750 0.86450 0.89076 0.91979 0.04668 0.13898 0.19700 1.17422 0.81433 0.72667 0.66943 0.89466 0.90612 0.92198 0.16815 0.19568 0.22910 1.17457 0.81414 0.81540 0.33253 0.86554 0.87620 0.75514 0.12994 0.10247 0.14414 0.51904 0.28565 0.51901 0.28316 0.51884 0.28167 0.51888 0.28138 0.51902 0.28366 0.51929 0.28240 0.51839 0.28620 0.51854 0.27973 0.51910 0.28179 0.51796 0.26860 0.51649 0.26787 0.51674 0.26580 0.51850 0.27382 0.51685 0.28167 0.51732 0.25136 0.51727 0.25167 0.52271 0.23825 0.51666 0.28176 0.51837 0.27546 0.51740 0.27367 0.51888 0.28503 0.52268 0.23844 0.51932 0.28145 0.51964 0.27939 0.51560 0.27299 0.51555 0.27199 0.51627 0.26638 0.51251 0.28168 -2.0773 -1.2545 -0.2852 2.4434 -131.9042 -112.7131 -103.5392 -15.7460 -3.1266 -1.4871 -15.8521 3.3391 12.5130 -15.7460 -3.1266 -1.4871 -165.6781 -1.4062 -0.1658 -8.1729 -124.6682 -43.5366 24.2069 1.4947 -1.0048 -11.2842 -25416.7318 -450.0041 -235.1374 -1570.9865 -444.8237 -16.3021 -16.6545 -4.3709 0.7778 -4281.0300 -3770.9401 -109.5022 -85.9515 -13.0894 15.5333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:16,15,13,12,14,11,9,7,5,3,4,6,8,10,17,2,1/CRV:5.3,6.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;;s12;s11s12;s13;s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343433 0.000000 6.368033 7.827766 0.000000 5.009369 6.714931 1.545246 0.000000 7.589004 9.231671 1.545184 2.579893 0.000000 3.835098 5.272080 2.579984 1.545363 3.962338 0.000000 8.928656 10.396451 2.580848 3.962854 1.545121 5.160831 0.000000 2.436595 4.285793 3.958589 2.573167 5.153042 1.547100 6.501425 0.000000 10.169772 11.779058 3.966510 5.160929 2.581059 6.508738 1.552597 7.734039 0.000000 1.500833 2.796434 5.124636 3.927280 6.470344 2.544653 7.705482 1.527540 9.036832 0.000000 11.472175 12.949171 5.138612 6.479465 3.933430 7.718425 2.558253 9.039203 1.514555 10.262996 0.000000 13.818129 15.184122 7.473645 8.869213 6.368235 10.030949 4.939435 11.400572 3.974045 12.562341 2.555257 0.000000 15.027880 16.504366 8.722044 10.037827 7.481861 11.292047 6.159565 12.597563 4.951460 13.830307 3.660892 1.552465 0.000000 12.482136 13.952931 6.182301 7.506785 4.977451 8.743780 3.646225 10.056086 2.554051 11.278223 1.359050 1.514493 2.558988 0.000000 16.380787 17.764879 10.036974 11.410596 8.875644 12.602458 7.480812 13.956818 6.379122 15.137641 4.990234 2.581555 1.545733 3.934363 0.000000 17.598762 19.075491 11.292296 12.603500 10.039158 13.864934 8.723163 15.166994 7.485548 16.404430 6.196566 3.962539 2.575473 5.133740 1.543857 0.000000 1.384333 1.247678 7.558643 6.280870 8.854871 4.982823 10.137393 3.723585 11.433304 2.450408 12.692740 15.001468 16.253900 13.700887 17.575477 18.828401 0.000000 6.561346 7.836018 1.110199 2.180596 2.179883 2.809399 2.809074 4.249848 4.256844 5.245118 5.250871 7.580134 8.883278 6.406226 10.122204 11.422484 7.672961 0.000000 6.559553 7.828198 1.110044 2.180502 2.180049 2.808710 2.809832 4.249019 4.255555 5.243477 5.272316 7.386904 8.708200 6.158541 9.966939 11.275709 7.667868 1.776035 0.000000 5.118536 6.969014 2.180056 1.109950 2.808516 2.179938 4.250705 2.798678 5.276447 4.216338 6.663977 8.980462 10.075070 7.558012 11.492145 12.628369 6.427625 3.095866 2.535735 0.000000 5.120541 6.977378 2.179961 1.109929 2.808548 2.180341 4.250275 2.799617 5.277703 4.217969 6.647171 9.140207 10.226986 7.761351 11.627233 12.759818 6.433364 2.535374 3.095670 1.776284 0.000000 7.663418 9.425152 2.181083 2.809186 1.110429 4.251320 2.179526 5.270386 2.806946 6.651592 4.203903 6.740449 7.733438 5.353426 9.152258 10.234312 8.964355 2.536391 3.096352 3.132334 2.580432 0.000000 7.661891 9.418461 2.180368 2.808978 1.110251 4.250580 2.179784 5.269682 2.804733 6.650143 4.230256 6.521957 7.531414 5.054045 8.979902 10.070016 8.959941 3.095722 2.535497 2.580238 3.132809 1.776110 0.000000 4.146604 5.274583 2.806889 2.178944 4.248390 1.109873 5.277262 2.186142 6.686904 2.777723 7.806273 9.964715 11.279500 8.725120 12.544972 13.849582 5.148575 3.131631 2.578207 2.533726 3.094720 4.784065 4.441095 0.000000 4.148052 5.284721 2.807280 2.178896 4.248895 1.109914 5.277568 2.186329 6.688522 2.779140 7.792638 10.109735 11.416190 8.902620 12.669663 13.970348 5.154754 2.579298 3.131235 3.094425 2.533830 4.442618 4.783825 1.776940 0.000000 9.072120 10.408358 2.814568 4.254859 2.181177 5.284471 1.109956 6.687157 2.185684 7.791345 2.772299 5.095929 6.381528 4.010692 7.590917 8.886503 10.227930 2.586009 3.140027 4.788739 4.445121 2.533433 3.096155 5.463244 5.165300 0.000000 9.075163 10.405396 2.816833 4.259195 2.185172 5.287292 1.108501 6.690973 2.182336 7.793711 2.807842 4.797685 6.130996 3.597028 7.377242 8.692692 10.227977 3.137440 2.589993 4.452664 4.791864 3.098326 2.541544 5.168198 5.463933 1.775829 0.000000 2.648903 4.665983 4.254799 2.812504 5.280724 2.186835 6.689107 1.106986 7.820793 2.160890 9.180802 11.495183 12.635679 10.102772 14.031539 15.196082 3.959266 4.790820 4.448328 2.581530 3.134969 5.459597 5.161762 2.542841 3.102581 7.046354 6.823205 0.000000 2.650098 4.675974 4.255599 2.813241 5.282044 2.186698 6.690090 1.106952 7.823136 2.161347 9.170031 11.622008 12.758863 10.257462 14.144056 15.307256 3.966056 4.449380 4.790744 3.135219 2.583383 5.163808 5.460801 3.102320 2.542156 6.818289 7.050663 1.778846 0.000000 10.240722 11.937460 4.264937 5.296151 2.827665 6.700699 2.187799 7.828757 1.108240 9.179820 2.157726 4.190739 5.005804 2.676637 6.500918 7.508000 11.529585 4.799630 4.450079 5.176506 5.480230 3.158229 2.596335 6.817977 7.051997 3.100330 2.527026 7.758011 7.965731 0.000000 10.183565 11.893507 4.222432 5.239160 2.773689 6.651537 2.172612 7.771475 1.111460 9.128558 2.158837 4.586715 5.364779 3.259706 6.801759 7.787410 11.477628 4.425859 4.761348 5.411351 5.118899 2.538632 3.086590 7.004185 6.781274 2.538690 3.087835 7.898290 7.702182 1.779696 0.000000 2.123943 2.751174 5.312734 4.277141 6.716707 2.839203 7.855995 2.201472 9.236734 1.105707 10.391484 12.699783 14.004989 11.474498 15.268190 16.567075 2.710299 5.198593 5.494432 4.805891 4.464135 6.838312 7.065594 3.167929 2.619346 7.784549 7.987885 3.102192 2.537229 9.506275 9.290125 0.000000 2.124248 2.735522 5.310844 4.275776 6.714527 2.838339 7.853819 2.201540 9.233495 1.105764 10.399687 12.581516 13.890644 11.334042 15.161790 16.462251 2.702156 5.494386 5.194979 4.461227 4.806166 7.064952 6.834435 2.616833 3.168619 7.985079 7.784955 2.537382 3.102612 9.330495 9.453382 1.791601 0.000000 11.687288 13.064434 5.366304 6.764352 4.322691 7.907348 2.894403 9.276749 2.230200 10.432770 1.102969 2.779591 3.939986 2.121664 5.065325 6.331048 12.869394 5.246563 5.558801 7.114635 6.873501 4.491851 4.852410 8.037606 7.825638 2.660968 3.227289 9.543051 9.365756 3.124823 2.588217 10.444640 10.603618 0.000000 14.022540 15.286780 7.742611 9.166270 6.767483 10.238376 5.327430 11.638725 4.575922 12.732902 3.249490 1.111652 2.171758 2.157938 2.771513 4.215241 15.163294 7.881867 7.496300 9.243026 9.558509 7.289955 6.870721 10.051662 10.343386 5.526190 4.953727 11.706550 11.958888 4.696813 5.352944 12.892562 12.655628 3.513876 0.000000 13.886651 15.174746 7.521934 8.968596 6.505637 10.067222 5.011838 11.479071 4.193199 12.591873 2.679019 1.108232 2.188545 2.158246 2.830330 4.266626 15.041469 7.464954 7.490488 9.212922 9.192253 6.810797 6.838272 10.042109 10.023935 4.922579 4.954242 11.678431 11.663468 4.669865 4.697984 12.632641 12.645036 2.437845 1.779413 0.000000 14.994848 16.553026 8.726818 9.985557 7.405861 11.299553 6.159111 12.558693 4.825606 13.839528 3.626819 2.184328 1.108596 2.813575 2.184743 2.811766 16.250495 8.852754 8.853025 10.054105 10.054099 7.497577 7.497739 11.395446 11.396163 6.330823 6.327714 12.622109 12.623730 4.952355 5.008941 13.990355 13.987537 3.824193 3.088742 2.529388 0.000000 15.061106 16.601374 8.863716 10.104581 7.578751 11.396759 6.367571 12.645506 5.105424 13.911508 4.023254 2.186289 1.110086 2.772690 2.180241 2.802754 16.305277 9.157916 8.807265 10.019423 10.329270 7.875290 7.464446 11.350959 11.626178 6.767054 6.280899 12.586253 12.836224 4.914003 5.569821 14.171732 13.942738 4.555094 2.539034 3.101383 1.775900 0.000000 12.436749 13.983400 6.300024 7.512500 5.042235 8.795392 3.915029 10.031389 2.776727 11.293272 2.121288 2.229477 2.881372 1.103084 4.312990 5.343209 13.676546 6.704207 6.219861 7.400869 7.812595 5.478823 4.873947 8.736158 9.088378 4.533876 3.777998 9.956806 10.268482 2.433630 3.528968 11.593523 11.315083 3.096392 2.596715 3.125029 3.212504 2.645871 0.000000 16.507529 17.807691 10.198185 11.600041 9.126408 12.725078 7.706086 14.107206 6.736224 15.234799 5.351261 2.801405 2.177703 4.198076 1.109507 2.182353 17.667741 10.312301 10.007031 11.653596 11.916913 9.525773 9.194010 12.570650 12.816015 7.853668 7.442270 14.158797 14.378040 6.800725 7.308116 15.386005 15.178325 5.481106 2.530062 3.153591 3.096127 2.532906 4.482820 0.000000 16.457655 17.773460 10.089669 11.506679 8.993109 12.648577 7.544565 14.039853 6.535641 15.179736 5.068857 2.806750 2.178580 4.232902 1.109262 2.182154 17.627893 10.052756 10.057555 11.693265 11.689259 9.225516 9.230351 12.621302 12.618390 7.491211 7.491630 14.200842 14.198993 6.836719 6.898821 15.229891 15.230108 4.899960 3.087414 2.601312 2.537674 3.094046 4.845515 1.774834 0.000000 17.668487 19.199335 11.442474 12.698179 10.153115 13.990859 8.911398 15.248206 7.629863 16.513517 6.456780 4.285400 2.841996 5.283255 2.197975 1.106531 18.913639 11.676553 11.391734 12.626056 12.883883 10.383885 10.062386 13.947468 14.182110 9.205631 8.837895 15.196826 15.413651 7.489924 7.971867 16.748203 16.546060 6.767462 4.445337 4.828979 3.173252 2.616193 5.261514 2.548198 3.108466 0.000000 17.621715 19.167567 11.345432 12.612529 10.032833 13.921040 8.771415 15.185638 7.452377 16.462565 6.223489 4.289249 2.842894 5.311314 2.198362 1.106440 18.876319 11.446787 11.436597 12.662952 12.672395 10.107518 10.095838 13.993586 14.002880 8.896753 8.879960 15.236304 15.245830 7.522830 7.596128 16.604205 16.594025 6.303378 4.786919 4.486143 2.627681 3.165624 5.575667 3.108939 2.548898 1.785481 0.000000 18.543809 19.960125 12.209535 13.558050 11.003793 14.780623 9.642462 16.114859 8.466119 17.319046 7.120116 4.780092 3.539098 6.070135 2.204209 1.105675 19.753086 12.296241 12.158933 13.611735 13.734725 11.220437 11.069528 14.737054 14.851549 9.747755 9.569103 16.168188 16.273587 8.530945 8.789157 17.453970 17.353568 7.167752 4.895186 4.958214 3.828187 3.819211 6.328272 2.530575 2.530185 1.787367 1.787209 0.000000 2.027984 2.096470 8.394467 7.031991 9.610199 5.849365 10.956602 4.461603 12.189883 3.390073 13.499623 15.841804 17.050355 14.504141 18.405445 19.620889 1.106698 8.560014 8.555520 7.088695 7.093850 9.656089 9.652150 6.079644 6.084668 11.088531 11.089495 4.544162 4.549873 12.239727 12.183631 3.708315 3.703169 13.709710 16.031658 15.910656 17.015481 17.068389 14.439577 18.522170 18.484049 19.677981 19.641979 20.568302 0.000000 3.6079544 0.0557057 0.0552760 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= 201 201 201 201 201 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8670 LenP2D= 26992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.33D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 200 200 200 200 201 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.330892188179 -737.394968280676 -0.064076092497 -737.662082795014 -0.267114514338 -736.540815755069 1.121267039946 -737.691568332802 -1.150752577734 -737.810433130103 -0.118864797301 -737.813366269224 -0.002933139121 -737.813773028007 -0.000406758783 -737.813791900271 -0.000018872264 -737.813796960332 -0.000005060061 -737.813795985932 0.000000974400 -737.813797295364 -0.000001309432 -737.813797285541 0.000000009823 -737.813797320445 -0.000000034904 -737.813797322592 -0.000000002147 -737.813797322656 -0.000000000064 -737.813797322689 -0.000000000033 -737.813797323 17 7.349069403930e+02 -3.830178061743e+03 1.300722061809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.17270554e-01 -4.93559003e-01 -1.12206138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 1 1 1 1 1 0.013727500 -0.022368925 -0.009823438 0.001379582 0.037704094 0.014153653 0.000345126 0.003820704 0.001790309 -0.003281864 -0.002612408 0.000489643 0.003608769 -0.000804320 -0.001016769 0.001944523 0.002426319 -0.000703458 0.004057099 0.000190169 0.000829499 0.001342813 -0.007645539 -0.003245841 -0.000494263 -0.000301202 0.001800460 -0.035363296 0.012143277 0.009111064 0.010781785 -0.007018004 -0.001709235 0.005233758 -0.005128458 -0.003896888 -0.003071796 0.006963675 0.002640653 -0.007157842 0.009367365 0.002055592 -0.000730913 -0.004476630 -0.002015543 -0.006302857 0.001586538 0.000562141 0.018500204 -0.030162048 -0.013490037 0.000317393 0.003831757 0.007763408 -0.000721341 0.007447463 -0.003979402 0.000734251 -0.003245798 -0.007774132 0.000577221 -0.007822032 0.003566195 -0.000082836 -0.007576256 0.004290912 -0.000768454 -0.004196604 -0.007634723 -0.001215992 0.008005200 -0.003284963 -0.000636789 0.003042143 0.007780484 -0.000004984 0.003752346 0.007106827 -0.001288481 0.006000997 -0.003785211 -0.000333907 -0.000884010 -0.007100918 0.001202265 -0.005341687 0.004598002 -0.001767179 -0.002035641 -0.006558827 0.003396323 -0.007897966 0.005235185 0.001536036 0.005302098 0.005883866 0.000415659 0.007832848 -0.001148171 -0.000687247 0.003833050 0.008789832 -0.003503562 0.007729143 -0.004940961 0.001175383 0.001671902 0.006314618 0.001130973 -0.005588392 0.003451164 -0.000193519 -0.002924808 -0.006931373 0.000539502 -0.003700720 -0.008786348 0.000838416 0.007315143 -0.003671336 0.001927996 0.003688981 0.006935222 -0.001272555 -0.003154797 -0.006534336 -0.000407274 -0.006383922 0.003667276 -0.008061548 0.001613324 0.001058870 0.002635925 -0.003998369 -0.001842966 0.037704094 0.007621089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.825089818229 -737.825106613945 -0.000016795716 -737.825106617974 -0.000000004028 -737.825106644304 -0.000000026330 -737.825106692061 -0.000000047757 -737.825106693060 -0.000000000999 -737.825106693106 -0.000000000046 -737.825106693075 0.000000000031 -737.825106693 8 7.338632183533e+02 -3.801436392929e+03 1.287058949415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 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 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 -18.812895 -18.769395 -10.027043 -9.958026 -9.902785 -9.899987 -9.893527 -9.891411 -9.891215 -9.890889 -9.890326 -9.889897 -9.888868 -9.888490 -9.887360 -9.885933 -9.878499 -1.011365 -0.937022 -0.740546 -0.730993 -0.718602 -0.700968 -0.679146 -0.653665 -0.625606 -0.595050 -0.564008 -0.540250 -0.529354 -0.518424 -0.514238 -0.509548 -0.484313 -0.463389 -0.447248 -0.426042 -0.415427 -0.406372 -0.406112 -0.391147 -0.385970 -0.379411 -0.372151 -0.368154 -0.364366 -0.351751 -0.348840 -0.333935 -0.331528 -0.327576 -0.316385 -0.309944 -0.303635 -0.297859 -0.296390 -0.290956 -0.288998 -0.283616 -0.281946 -0.280748 -0.275886 -0.274003 -0.263548 -0.262996 -0.234264 -0.203178 -0.055164 -0.008774 0.046372 0.078458 0.080619 0.086187 0.089573 0.097020 0.103162 0.110466 0.115368 0.120027 0.122609 0.128034 0.133833 0.141954 0.143163 0.154400 0.156932 0.158306 0.160222 0.164095 0.166394 0.172429 0.175157 0.178317 0.180213 0.184780 0.189431 0.190891 0.191403 0.191989 0.200701 0.204232 0.207301 0.215000 0.221738 0.227809 0.229676 0.230380 0.231918 0.239382 0.244024 0.247840 0.254083 0.265517 0.275082 0.278247 0.280447 0.294070 0.294948 0.302827 0.303207 0.308518 0.309166 0.315162 0.324671 0.326755 0.334013 0.347170 0.350362 0.358464 0.360328 0.367259 0.374786 0.385125 0.398900 0.405877 0.411197 0.422282 0.428709 0.436191 0.443005 0.451932 0.464174 0.474510 0.477837 0.487350 0.490683 0.495549 0.504177 0.513235 0.527698 0.536654 0.543973 0.554295 0.578260 0.595039 0.613238 0.637908 0.655380 0.675799 0.699882 0.724268 0.783635 0.812273 0.815122 0.826685 0.849257 0.867854 0.876444 0.897125 0.907146 0.934146 0.943592 0.968748 0.971434 0.974791 0.988693 0.992153 1.001956 1.003589 1.014366 1.017617 1.024378 1.039727 1.057440 1.084590 1.100091 1.104839 1.113714 1.125324 1.135812 1.141237 1.154380 1.157520 1.159433 1.169032 1.174245 1.178047 1.191737 1.212376 1.260091 1.292030 1.315776 1.355637 1.390383 1.432777 1.451003 1.533102 1.569598 1.684767 22.365247 22.428908 22.483069 22.525470 22.542584 22.578010 22.606086 22.619141 22.645587 22.659955 22.670733 22.677435 22.683255 22.688533 22.743895 41.462377 41.488872 29.116017 29.117821 15.957513 15.959045 15.957151 15.958302 15.958133 15.955626 15.957321 15.957485 15.958111 15.957596 15.958213 15.958087 15.958995 15.958542 15.957748 2.517620 2.833535 1.358942 1.396518 1.363363 1.423211 1.449426 1.463151 1.520111 1.536867 1.527633 1.562043 1.370464 1.398869 1.203600 1.235480 1.155375 1.571203 0.977034 0.909159 0.887982 1.917245 1.372474 1.090179 1.158367 1.306866 1.048791 1.201931 1.229656 1.261748 1.141517 1.185892 1.329617 1.324997 1.191788 1.464088 1.654343 1.218991 1.171094 1.138230 1.320239 1.156083 1.080868 1.295406 1.021861 1.041052 1.528158 2.241927 2.366211 1.208696 2.260015 1.393728 2.130620 1.017833 1.061458 1.022163 0.984778 1.074134 1.020195 1.028866 1.091560 1.470055 1.060633 1.185932 1.209995 1.150024 1.144022 0.957079 1.032253 1.228392 1.157844 1.197867 1.373082 1.253038 1.184734 1.128452 1.039847 1.195085 1.246702 1.198600 1.170467 1.109179 1.333342 1.421122 1.243212 1.119969 1.430777 2.362219 1.536076 1.548341 1.556118 1.520581 1.406564 1.142946 1.328499 1.469965 1.247649 1.327226 1.511398 1.288080 1.077713 1.363723 1.146810 1.561609 1.190005 1.297595 1.537145 1.406753 1.538339 1.382787 1.776452 1.494001 1.756743 1.596408 1.659904 1.890785 1.710881 1.515597 1.640191 2.267494 1.711192 2.300533 2.174875 2.086801 1.709204 2.686815 2.035477 1.964306 2.487609 2.573432 2.264696 2.044279 2.643673 1.668103 1.313388 1.960188 2.238086 1.676656 2.696444 2.072269 2.660831 2.691071 2.061816 2.194877 2.153040 2.704766 2.826486 2.897775 2.977344 2.865315 3.045159 2.796427 3.046937 3.044151 3.046763 3.067824 3.030049 2.493981 2.851659 3.040662 3.019974 2.867983 2.747589 3.036160 2.854547 2.516309 2.682396 2.571236 2.599064 2.606701 2.600187 2.613186 2.628984 2.698151 2.594392 2.625814 2.570979 2.597216 2.654268 2.608353 2.606421 2.667743 2.750040 2.809790 2.777492 2.839631 2.832763 2.850497 2.757462 3.116987 4.601934 4.978087 57.396144 57.405957 57.411734 57.414351 57.410364 57.412489 57.408924 57.403965 57.395708 57.385742 57.379806 57.374400 57.377353 57.371777 57.393818 105.848690 105.851651 7.338632183533D+02 PT2128.100S 2017-06-20T06:28:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H H H H H H -0.184980 -0.212078 -0.386076 -0.388905 -0.388905 -0.381886 -0.379965 -0.402631 -0.470701 -0.327006 -0.218799 -0.464159 -0.352509 -0.210933 -0.360303 -0.700327 -0.010072 0.195311 0.197825 0.199486 0.199737 0.197321 0.198305 0.195410 0.201730 0.199108 0.213441 0.215637 0.217455 0.207683 0.201481 0.231324 0.231056 0.239042 0.201581 0.206171 0.208929 0.196096 0.238880 0.199229 0.200971 0.211412 0.212460 0.217349 0.205805 0.00000 -9.89999 -9.89353 -9.89141 -9.89122 -9.89089 -9.89033 -9.88990 -9.88887 -9.88849 -9.88736 -9.88593 -9.87850 -1.01136 -0.93702 -0.74055 -0.73099 -0.71860 -0.70097 -0.67915 -0.65366 -0.62561 -0.59505 -0.56401 -0.54025 -0.52935 -0.51842 -0.51424 -0.50955 -0.48431 -0.46339 -0.44725 -0.42604 -0.41543 -0.40637 -0.40611 -0.39115 -0.38597 -0.37941 -0.37215 -0.36815 -0.36437 -0.35175 -0.34884 -0.33393 -0.33153 -0.32758 -0.31638 -0.30994 -0.30363 -0.29786 -0.29639 -0.29096 -0.28900 -0.28362 -0.28195 -0.28075 -0.27589 -0.27400 -0.26355 -0.26300 -0.23426 -0.20318 -0.05516 -0.00877 0.04637 0.07846 0.08062 0.08619 0.08957 0.09702 0.10316 0.11047 0.11537 0.12003 0.12261 0.12803 0.13383 0.14195 0.14316 0.15440 0.15693 0.15831 0.16022 0.16410 0.16639 0.17243 0.17516 0.17832 0.18021 0.18478 0.18943 0.19089 0.19140 0.19199 0.20070 0.20423 0.20730 0.21500 0.22174 0.22781 0.22968 0.23038 0.23192 0.23938 0.24402 0.24784 0.25408 0.26552 0.27508 0.27825 0.28045 0.29407 0.29495 0.30283 0.30321 0.30852 0.30917 0.31516 0.32467 0.32675 0.33401 0.34717 0.35036 0.35846 0.36033 0.36726 0.37479 0.38512 0.39890 0.40588 0.41120 0.42228 0.42871 0.43619 0.44301 0.45193 0.46417 0.47451 0.47784 0.48735 0.49068 0.49555 0.50418 0.51323 0.52770 0.53665 0.54397 0.55429 0.57826 0.59504 0.61324 0.63791 0.65538 0.67580 0.69988 0.72427 0.78363 0.81227 0.81512 0.82669 0.84926 0.86785 0.87644 0.89712 0.90715 0.93415 0.94359 0.96875 0.97143 0.97479 0.98869 0.99215 1.00196 1.00359 1.01437 1.01762 1.02438 1.03973 1.05744 1.08459 1.10009 1.10484 1.11371 1.12532 1.13581 1.14124 1.15438 1.15752 1.15943 1.16903 1.17425 1.17805 1.19174 1.21238 1.26009 1.29203 1.31578 1.35564 1.39038 1.43278 1.45100 1.53310 1.56960 1.68477 22.36525 22.42891 22.48307 22.52547 22.54258 22.57801 22.60609 22.61914 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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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13245 0.85926 0.95881 0.87452 0.98431 1.18900 1.23415 0.14236 0.39671 0.45184 1.13257 0.85916 0.97956 0.85891 1.30017 1.05944 1.00706 0.43965 0.22955 0.36775 1.17431 0.81421 0.72329 0.62085 0.85802 0.88162 0.91221 0.04867 0.14974 0.20113 1.17431 0.81422 0.72392 0.61909 0.85708 0.88099 0.91376 0.04610 0.14494 0.20302 1.17431 0.81421 0.72373 0.61908 0.85906 0.88101 0.91183 0.04696 0.14443 0.19792 1.17430 0.81424 0.72262 0.62280 0.85375 0.88407 0.91534 0.05719 0.14574 0.19052 1.17432 0.81422 0.72531 0.61493 0.85040 0.88240 0.91385 0.03833 0.15050 0.21516 1.17427 0.81422 0.72464 0.61737 0.85277 0.88768 0.92949 0.05067 0.13373 0.20418 1.17429 0.81420 0.72513 0.64903 0.86390 0.88487 0.91767 0.07977 0.15502 0.19512 1.17445 0.81414 0.74828 0.62769 0.74565 0.86634 0.96066 0.04014 0.11069 0.22341 1.17447 0.81406 0.75488 0.48414 0.87998 0.78782 0.90625 0.07604 0.20369 0.12108 1.17429 0.81420 0.72576 0.64680 0.86376 0.88564 0.91726 0.07741 0.15492 0.18951 1.17433 0.81426 0.72701 0.60458 0.84992 0.88226 0.91254 0.03162 0.14790 0.20240 1.17448 0.81407 0.75576 0.48161 0.88025 0.78691 0.90587 0.07282 0.20337 0.12159 1.17431 0.81429 0.72496 0.60565 0.85286 0.88332 0.91305 0.04653 0.14255 0.18851 1.17426 0.81436 0.72489 0.68482 0.88442 0.89991 0.91458 0.16822 0.20016 0.22855 1.17466 0.81417 0.81780 0.34624 0.84947 0.87894 0.73142 0.12357 0.09730 0.15572 0.51363 0.29256 0.51363 0.29040 0.51362 0.29024 0.51365 0.29028 0.51356 0.29554 0.51388 0.29131 0.51328 0.29019 0.51327 0.29044 0.51399 0.29090 0.51351 0.27583 0.51201 0.27226 0.51206 0.27208 0.51369 0.28155 0.51061 0.29424 0.51260 0.25245 0.51246 0.25227 0.51597 0.25947 0.51016 0.29800 0.51354 0.28405 0.51306 0.28225 0.51370 0.29781 0.51594 0.26057 0.51386 0.29395 0.51421 0.29000 0.51085 0.27969 0.51077 0.27839 0.51133 0.27335 0.50757 0.28384 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 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 H H H H H H -0.223407 -0.233813 -0.384047 -0.377419 -0.372533 -0.380578 -0.379413 -0.388995 -0.458992 -0.311461 -0.202419 -0.449559 -0.346815 -0.196729 -0.346026 -0.694166 0.010705 0.193814 0.195968 0.196140 0.196078 0.190906 0.194806 0.196526 0.196286 0.195108 0.210667 0.215730 0.215863 0.204761 0.195149 0.234951 0.235264 0.224553 0.191839 0.202413 0.204688 0.188493 0.223481 0.192196 0.195784 0.209463 0.210834 0.215311 0.208593 0.00000 -8.88756332e-01 -4.82997279e-01 -1.00120961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2590 -1.2277 -0.2545 2.5836 -134.9464 -112.4905 -104.0396 -15.8726 -2.7865 -1.0946 -17.7876 4.6683 13.1193 -15.8726 -2.7865 -1.0946 -218.5725 3.0841 -1.9721 -4.4989 -134.0889 -40.8504 24.2174 2.4907 -1.4854 -9.4098 -26386.8981 -431.0940 -228.4865 -1655.0438 -423.8278 25.1320 -23.5865 -15.4978 -4.8968 -4376.9464 -3913.9138 -105.7047 -73.2601 -15.1419 26.0793 0 -737.8251067 5.08E-9 9.057E-6 -13.2246149,3.4707603,9.7538546,-11.8009233,-2.0716764,-0.8137787 C01 [X(C15H28O2)] -0.8887563 -0.4829973 -0.100121 @ -0.000050734 -0.000017527 0.000021505 -0.000001184 -0.000013100 0.000005415 0.000004662 0.000005242 0.000003405 0.000001444 -0.000003747 -0.000000388 -0.000008038 -0.000002253 -0.000001325 -0.000004158 -0.000002452 0.000004993 0.000019045 0.000011359 0.000001739 0.000004145 -0.000014196 -0.000004116 -0.000027662 -0.000017659 -0.000003630 0.000020521 -0.000013018 -0.000014263 0.000016084 0.000001139 -0.000004650 0.000018139 -0.000005999 -0.000004826 -0.000010195 0.000014035 -0.000005510 -0.000011962 0.000016853 0.000000688 -0.000000189 -0.000006092 -0.000005505 0.000000361 0.000011858 -0.000001203 0.000035973 0.000020166 -0.000002974 -0.000001186 -0.000007405 -0.000001896 0.000001023 -0.000003512 0.000005945 -0.000002501 0.000002752 0.000000533 -0.000000513 -0.000002228 -0.000003353 -0.000001000 -0.000000412 -0.000004237 0.000001232 0.000004644 -0.000000977 0.000002652 -0.000005706 0.000003551 0.000001457 -0.000006153 0.000001407 -0.000003536 -0.000003970 -0.000001985 -0.000001170 -0.000003394 0.000003399 -0.000003107 0.000003941 0.000003650 -0.000003618 -0.000001494 -0.000003526 0.000000831 0.000004635 0.000000402 0.000005816 0.000006071 -0.000006714 -0.000003233 -0.000008862 0.000006658 0.000004482 0.000000621 0.000011333 -0.000003531 -0.000006842 -0.000001762 -0.000000847 0.000005974 0.000006843 -0.000000604 -0.000000125 0.000000083 -0.000000027 0.000004254 -0.000004777 0.000002371 0.000003736 0.000000394 0.000000685 0.000002821 0.000001551 0.000001880 0.000006496 0.000004153 -0.000000152 0.000002797 -0.000001317 0.000000852 0.000008916 -0.000001902 -0.000000737 0.000006252 -0.000007452 0.000002693 0.000003162 -0.000002757 -0.000006464 -0.000001577 0.000003399 212.15929999999992 AuxInfo=1/0/N:16,15,13,12,14,11,9,7,5,3,4,6,8,10,17,2,1/CRV:5.3,6.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;;s12;s11s12;s13;s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000092065 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,15,13,12,14,11,9,7,5,3,4,6,8,10,17,2,1/CRV:5.3,6.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;;s12;s11s12;s13;s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32711.inp" -scrdir="/scratch/" chk=000092065-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 000092065 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 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 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 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 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 (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| 0.000146 0.000048 0.090623 0.025652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.6891307510 226 520 226 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 212.15929999999992 AuxInfo=1/0/N:16,15,13,12,14,11,9,7,5,3,4,6,8,10,17,2,1/CRV:5.3,6.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;;s12;s11s12;s13;s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343432 0.000000 6.368033 7.827767 0.000000 5.009369 6.714931 1.545246 0.000000 7.589004 9.231671 1.545184 2.579894 0.000000 3.835098 5.272080 2.579984 1.545363 3.962338 0.000000 8.928656 10.396451 2.580848 3.962854 1.545120 5.160831 0.000000 2.436595 4.285793 3.958590 2.573167 5.153043 1.547101 6.501425 0.000000 10.169772 11.779058 3.966509 5.160929 2.581058 6.508738 1.552597 7.734038 0.000000 1.500833 2.796434 5.124636 3.927280 6.470344 2.544654 7.705482 1.527540 9.036832 0.000000 11.472175 12.949171 5.138612 6.479465 3.933430 7.718425 2.558253 9.039203 1.514555 10.262996 0.000000 13.818130 15.184122 7.473645 8.869213 6.368235 10.030949 4.939435 11.400572 3.974045 12.562341 2.555257 0.000000 15.027880 16.504367 8.722044 10.037827 7.481861 11.292047 6.159565 12.597564 4.951461 13.830307 3.660892 1.552466 0.000000 12.482136 13.952931 6.182300 7.506784 4.977450 8.743780 3.646225 10.056085 2.554051 11.278223 1.359049 1.514494 2.558989 0.000000 16.380787 17.764879 10.036973 11.410596 8.875643 12.602457 7.480812 13.956818 6.379122 15.137641 4.990234 2.581555 1.545732 3.934362 0.000000 17.598762 19.075491 11.292296 12.603500 10.039158 13.864934 8.723163 15.166994 7.485548 16.404430 6.196566 3.962538 2.575473 5.133741 1.543857 0.000000 1.384333 1.247678 7.558643 6.280871 8.854872 4.982824 10.137393 3.723585 11.433304 2.450409 12.692740 15.001469 16.253900 13.700887 17.575477 18.828401 0.000000 6.561346 7.836019 1.110199 2.180597 2.179883 2.809399 2.809074 4.249849 4.256844 5.245118 5.250871 7.580134 8.883278 6.406225 10.122203 11.422484 7.672962 0.000000 6.559553 7.828198 1.110044 2.180502 2.180049 2.808709 2.809832 4.249019 4.255555 5.243477 5.272316 7.386905 8.708201 6.158541 9.966938 11.275709 7.667868 1.776036 0.000000 5.118536 6.969014 2.180056 1.109950 2.808517 2.179938 4.250705 2.798678 5.276447 4.216338 6.663977 8.980462 10.075070 7.558011 11.492144 12.628369 6.427626 3.095867 2.535735 0.000000 5.120541 6.977378 2.179961 1.109928 2.808548 2.180341 4.250275 2.799617 5.277702 4.217969 6.647171 9.140207 10.226986 7.761351 11.627233 12.759818 6.433365 2.535375 3.095670 1.776284 0.000000 7.663418 9.425153 2.181084 2.809186 1.110429 4.251321 2.179526 5.270387 2.806946 6.651592 4.203903 6.740449 7.733438 5.353426 9.152257 10.234312 8.964356 2.536392 3.096352 3.132334 2.580432 0.000000 7.661891 9.418461 2.180368 2.808978 1.110251 4.250580 2.179784 5.269682 2.804732 6.650144 4.230256 6.521957 7.531413 5.054044 8.979902 10.070016 8.959942 3.095723 2.535497 2.580238 3.132808 1.776110 0.000000 4.146604 5.274582 2.806890 2.178944 4.248390 1.109873 5.277262 2.186142 6.686904 2.777722 7.806273 9.964716 11.279500 8.725120 12.544972 13.849582 5.148575 3.131631 2.578207 2.533726 3.094720 4.784066 4.441096 0.000000 4.148052 5.284721 2.807280 2.178896 4.248895 1.109914 5.277568 2.186329 6.688521 2.779140 7.792638 10.109735 11.416190 8.902620 12.669662 13.970347 5.154755 2.579298 3.131235 3.094425 2.533829 4.442618 4.783825 1.776940 0.000000 9.072120 10.408359 2.814568 4.254859 2.181177 5.284471 1.109956 6.687157 2.185684 7.791345 2.772299 5.095929 6.381528 4.010691 7.590916 8.886503 10.227930 2.586009 3.140027 4.788739 4.445121 2.533433 3.096155 5.463244 5.165300 0.000000 9.075163 10.405396 2.816832 4.259195 2.185172 5.287292 1.108501 6.690972 2.182336 7.793710 2.807842 4.797685 6.130997 3.597028 7.377241 8.692692 10.227977 3.137439 2.589993 4.452664 4.791864 3.098325 2.541544 5.168198 5.463933 1.775829 0.000000 2.648903 4.665983 4.254800 2.812505 5.280724 2.186836 6.689107 1.106986 7.820793 2.160890 9.180802 11.495183 12.635679 10.102771 14.031539 15.196082 3.959266 4.790820 4.448327 2.581530 3.134970 5.459597 5.161762 2.542841 3.102581 7.046354 6.823205 0.000000 2.650098 4.675975 4.255599 2.813241 5.282044 2.186699 6.690090 1.106951 7.823136 2.161347 9.170031 11.622008 12.758863 10.257461 14.144056 15.307256 3.966057 4.449381 4.790744 3.135219 2.583383 5.163809 5.460801 3.102320 2.542156 6.818289 7.050663 1.778846 0.000000 10.240723 11.937460 4.264937 5.296151 2.827665 6.700699 2.187799 7.828757 1.108240 9.179820 2.157725 4.190739 5.005804 2.676636 6.500917 7.508000 11.529586 4.799630 4.450079 5.176506 5.480230 3.158229 2.596335 6.817978 7.051997 3.100330 2.527026 7.758011 7.965731 0.000000 10.183565 11.893507 4.222432 5.239160 2.773689 6.651537 2.172612 7.771475 1.111459 9.128559 2.158836 4.586715 5.364779 3.259705 6.801758 7.787409 11.477628 4.425859 4.761348 5.411351 5.118899 2.538632 3.086590 7.004185 6.781274 2.538690 3.087835 7.898290 7.702182 1.779696 0.000000 2.123943 2.751173 5.312735 4.277141 6.716708 2.839203 7.855995 2.201472 9.236734 1.105707 10.391484 12.699784 14.004989 11.474498 15.268190 16.567075 2.710299 5.198593 5.494432 4.805892 4.464136 6.838313 7.065594 3.167928 2.619347 7.784549 7.987885 3.102192 2.537230 9.506275 9.290125 0.000000 2.124248 2.735522 5.310844 4.275776 6.714528 2.838339 7.853819 2.201540 9.233494 1.105764 10.399687 12.581516 13.890645 11.334042 15.161789 16.462251 2.702156 5.494386 5.194979 4.461227 4.806166 7.064952 6.834436 2.616832 3.168619 7.985079 7.784955 2.537382 3.102613 9.330495 9.453383 1.791601 0.000000 11.687288 13.064434 5.366304 6.764352 4.322690 7.907347 2.894402 9.276748 2.230200 10.432769 1.102969 2.779592 3.939986 2.121664 5.065325 6.331048 12.869394 5.246562 5.558801 7.114634 6.873500 4.491850 4.852409 8.037606 7.825638 2.660968 3.227289 9.543050 9.365755 3.124822 2.588216 10.444640 10.603618 0.000000 14.022540 15.286781 7.742611 9.166270 6.767482 10.238376 5.327430 11.638725 4.575923 12.732902 3.249490 1.111652 2.171758 2.157939 2.771512 4.215240 15.163294 7.881867 7.496300 9.243026 9.558509 7.289955 6.870721 10.051662 10.343387 5.526190 4.953728 11.706550 11.958888 4.696812 5.352944 12.892562 12.655629 3.513877 0.000000 13.886651 15.174746 7.521933 8.968595 6.505636 10.067221 5.011837 11.479071 4.193200 12.591873 2.679019 1.108232 2.188546 2.158247 2.830330 4.266627 15.041469 7.464953 7.490488 9.212922 9.192252 6.810796 6.838272 10.042108 10.023935 4.922578 4.954242 11.678431 11.663468 4.669865 4.697983 12.632640 12.645036 2.437845 1.779413 0.000000 14.994848 16.553026 8.726817 9.985557 7.405860 11.299553 6.159111 12.558693 4.825606 13.839527 3.626819 2.184328 1.108596 2.813575 2.184742 2.811766 16.250495 8.852754 8.853025 10.054105 10.054099 7.497577 7.497738 11.395446 11.396163 6.330823 6.327714 12.622109 12.623730 4.952354 5.008940 13.990355 13.987537 3.824193 3.088742 2.529389 0.000000 15.061107 16.601374 8.863716 10.104582 7.578751 11.396759 6.367571 12.645507 5.105424 13.911508 4.023254 2.186289 1.110087 2.772691 2.180240 2.802754 16.305278 9.157916 8.807266 10.019423 10.329270 7.875290 7.464446 11.350959 11.626178 6.767054 6.280900 12.586253 12.836224 4.914003 5.569821 14.171732 13.942738 4.555095 2.539035 3.101385 1.775901 0.000000 12.436749 13.983399 6.300023 7.512500 5.042234 8.795391 3.915029 10.031388 2.776727 11.293272 2.121287 2.229478 2.881373 1.103084 4.312990 5.343209 13.676546 6.704207 6.219861 7.400868 7.812594 5.478822 4.873947 8.736158 9.088377 4.533876 3.777998 9.956806 10.268482 2.433630 3.528967 11.593523 11.315082 3.096391 2.596715 3.125029 3.212504 2.645872 0.000000 16.507529 17.807691 10.198184 11.600041 9.126407 12.725077 7.706086 14.107206 6.736224 15.234799 5.351260 2.801404 2.177702 4.198076 1.109507 2.182352 17.667741 10.312301 10.007031 11.653596 11.916913 9.525772 9.194010 12.570650 12.816014 7.853668 7.442270 14.158797 14.378040 6.800724 7.308116 15.386004 15.178325 5.481106 2.530061 3.153591 3.096127 2.532906 4.482820 0.000000 16.457654 17.773460 10.089668 11.506678 8.993108 12.648576 7.544564 14.039853 6.535641 15.179735 5.068856 2.806749 2.178580 4.232902 1.109262 2.182153 17.627893 10.052755 10.057555 11.693265 11.689258 9.225515 9.230350 12.621302 12.618390 7.491210 7.491630 14.200842 14.198993 6.836719 6.898820 15.229891 15.230108 4.899960 3.087414 2.601312 2.537673 3.094046 4.845515 1.774833 0.000000 17.668487 19.199336 11.442474 12.698179 10.153115 13.990859 8.911398 15.248207 7.629864 16.513518 6.456780 4.285401 2.841996 5.283256 2.197976 1.106531 18.913640 11.676553 11.391735 12.626056 12.883884 10.383885 10.062386 13.947469 14.182111 9.205631 8.837896 15.196826 15.413651 7.489924 7.971867 16.748203 16.546060 6.767463 4.445338 4.828981 3.173253 2.616193 5.261514 2.548199 3.108466 0.000000 17.621715 19.167567 11.345431 12.612529 10.032832 13.921039 8.771414 15.185638 7.452377 16.462564 6.223488 4.289249 2.842894 5.311314 2.198362 1.106440 18.876319 11.446787 11.436597 12.662951 12.672395 10.107517 10.095837 13.993586 14.002879 8.896753 8.879960 15.236304 15.245830 7.522829 7.596127 16.604205 16.594024 6.303378 4.786918 4.486144 2.627680 3.165624 5.575667 3.108938 2.548898 1.785481 0.000000 18.543809 19.960124 12.209534 13.558049 11.003793 14.780623 9.642462 16.114859 8.466119 17.319046 7.120116 4.780091 3.539098 6.070135 2.204209 1.105674 19.753086 12.296240 12.158933 13.611735 13.734724 11.220436 11.069527 14.737054 14.851549 9.747754 9.569103 16.168187 16.273586 8.530944 8.789156 17.453970 17.353567 7.167752 4.895186 4.958214 3.828187 3.819211 6.328272 2.530575 2.530185 1.787367 1.787209 0.000000 2.027984 2.096469 8.394467 7.031991 9.610199 5.849365 10.956602 4.461603 12.189883 3.390073 13.499623 15.841805 17.050355 14.504140 18.405445 19.620889 1.106698 8.560014 8.555519 7.088695 7.093851 9.656089 9.652150 6.079644 6.084668 11.088531 11.089494 4.544162 4.549873 12.239727 12.183631 3.708315 3.703169 13.709710 16.031658 15.910655 17.015481 17.068388 14.439576 18.522169 18.484049 19.677981 19.641979 20.568301 0.000000 C15H28O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,15,13,12,14,11,9,7,5,3,4,6,8,10,17,2,1/CRV:5.3,6.3,15.3,16.1/rA:45OO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;;s12;s11s12;s13;s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6079553 0.0557057 0.0552760 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= 12561 NPrTT= 61866 LenC2= 8670 LenP2D= 26992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.33D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 200 201 201 201 201 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.369440236633 -737.395730115735 -0.026289879102 -737.646499299603 -0.250769183868 -736.659741970086 0.986757329516 -737.734453133262 -1.074711163176 -737.820196635253 -0.085743501991 -737.824061560672 -0.003864925419 -737.825271376619 -0.001209815947 -737.825288708368 -0.000017331749 -737.825064530786 0.000224177582 -737.825064514445 0.000000016341 -737.825064662652 -0.000000148206 -737.825064681074 -0.000000018423 -737.825064688728 -0.000000007653 -737.825064689281 -0.000000000553 -737.825064689324 -0.000000000043 -737.825064689315 0.000000000008 -737.825064689 17 7.338634395964e+02 -3.801436786997e+03 1.287059151960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861360. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.06D+02 7.62D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 5.96D+01 2.55D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.98D-01 4.95D-02. 133 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.46D-05 7.81D-04. 52 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.85D-09 6.88D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.60D-13 5.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 593 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.082 -2.256 143.017 7.777 2.450 132.555 296.906 1.587 255.089 23.505 4.781 239.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2210.600S 2017-06-20T06:37:32.000+02:00 -18.81289 -18.76940 -10.02705 -9.95803 -9.90278 -9.89999 -9.89352 -9.89140 -9.89121 -9.89088 -9.89032 -9.88989 -9.88887 -9.88849 -9.88735 -9.88593 -9.87850 -1.01137 -0.93702 -0.74054 -0.73099 -0.71860 -0.70097 -0.67914 -0.65366 -0.62560 -0.59505 -0.56401 -0.54025 -0.52935 -0.51842 -0.51424 -0.50955 -0.48431 -0.46339 -0.44725 -0.42604 -0.41542 -0.40637 -0.40611 -0.39114 -0.38597 -0.37941 -0.37215 -0.36815 -0.36436 -0.35175 -0.34884 -0.33393 -0.33153 -0.32758 -0.31638 -0.30994 -0.30363 -0.29786 -0.29639 -0.29095 -0.28900 -0.28361 -0.28194 -0.28075 -0.27589 -0.27400 -0.26354 -0.26300 -0.23427 -0.20317 -0.05516 -0.00877 0.04637 0.07846 0.08062 0.08619 0.08957 0.09702 0.10317 0.11047 0.11537 0.12003 0.12261 0.12804 0.13383 0.14195 0.14317 0.15440 0.15694 0.15831 0.16022 0.16409 0.16640 0.17243 0.17516 0.17832 0.18021 0.18478 0.18943 0.19090 0.19141 0.19199 0.20070 0.20423 0.20730 0.21500 0.22174 0.22781 0.22968 0.23038 0.23192 0.23938 0.24402 0.24782 0.25409 0.26552 0.27510 0.27825 0.28045 0.29409 0.29495 0.30283 0.30321 0.30852 0.30917 0.31517 0.32468 0.32676 0.33402 0.34718 0.35037 0.35846 0.36034 0.36727 0.37479 0.38513 0.39893 0.40588 0.41122 0.42229 0.42872 0.43620 0.44301 0.45194 0.46418 0.47451 0.47784 0.48736 0.49069 0.49555 0.50419 0.51324 0.52771 0.53667 0.54398 0.55431 0.57826 0.59501 0.61324 0.63791 0.65539 0.67579 0.69989 0.72428 0.78364 0.81227 0.81512 0.82669 0.84926 0.86786 0.87645 0.89712 0.90715 0.93415 0.94359 0.96875 0.97144 0.97479 0.98870 0.99215 1.00196 1.00360 1.01437 1.01762 1.02438 1.03973 1.05744 1.08459 1.10009 1.10484 1.11371 1.12533 1.13581 1.14124 1.15439 1.15753 1.15943 1.16903 1.17425 1.17805 1.19174 1.21237 1.26009 1.29203 1.31578 1.35563 1.39039 1.43278 1.45101 1.53311 1.56961 1.68476 22.36523 22.42892 22.48308 22.52548 22.54259 22.57802 22.60610 22.61915 22.64559 22.65997 22.67074 22.67744 22.68326 22.68854 22.74390 41.46238 41.48887 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 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 H H H H H H -0.223391 -0.233804 -0.384010 -0.377390 -0.372501 -0.380571 -0.379385 -0.388899 -0.459023 -0.311538 -0.202385 -0.449538 -0.346813 -0.196706 -0.345865 -0.694243 0.010690 0.193796 0.195953 0.196124 0.196065 0.190895 0.194792 0.196515 0.196270 0.195092 0.210648 0.215701 0.215842 0.204764 0.195154 0.234982 0.235280 0.224539 0.191829 0.202401 0.204672 0.188474 0.223462 0.192154 0.195745 0.209471 0.210842 0.215324 0.208586 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 -0.223391 -0.233804 0.005739 0.014799 0.013186 0.012214 0.026355 0.042644 -0.059105 0.158724 0.022154 -0.055308 0.046333 0.026756 0.042035 -0.058606 0.219276 0.00000 -8.87046302e-01 -4.95352018e-01 -3.12214165e-02 2.52082327e+02 -2.25554182e+00 1.43017149e+02 7.77666178e+00 2.44973224e+00 1.32554504e+02 -33.6594 -13.4520 -1.7141 -0.0015 0.0008 0.0019 3.3953 11.9632 20.3308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.2882 10.4997 19.4603 21.2435 43.4239 47.8272 55.9903 68.0197 72.5162 95.1762 99.1217 109.4146 111.4085 135.7685 146.2384 167.0096 179.7559 212.2348 230.5088 264.7602 285.4303 302.7754 335.5190 355.5963 382.0314 433.7695 465.3346 501.7505 537.8849 719.1429 724.0480 727.8364 732.4083 744.8560 760.1643 783.9821 805.6788 847.5525 855.4168 887.9298 916.0791 918.8016 960.4665 972.7823 978.6499 985.0868 1001.7700 1006.0346 1020.8308 1037.8738 1055.8307 1067.7311 1070.5170 1074.1530 1079.7707 1099.7481 1100.5710 1106.2938 1110.1007 1150.1469 1164.9807 1198.6158 1204.0921 1210.5195 1233.7313 1243.1452 1244.9915 1263.2788 1265.2099 1277.0340 1278.0296 1279.1270 1284.3758 1290.4895 1292.5834 1297.7815 1299.6410 1312.1015 1329.5194 1338.8636 1342.9770 1347.6004 1351.3519 1356.0202 1370.2068 1386.6029 1456.2518 1456.9711 1459.8359 1461.1112 1464.5348 1465.7954 1467.9575 1474.8230 1475.3770 1477.0423 1482.2912 1486.1104 1487.7633 1621.9328 1685.0611 2945.9121 2947.3385 2950.0586 2952.0787 2955.4225 2959.0421 2962.2674 2966.8919 2967.6349 2971.0926 2985.1401 2990.5704 2993.2650 2997.6072 3003.0213 3003.3023 3010.5508 3012.3829 3029.1269 3036.4866 3036.7847 3041.6483 3048.2435 3058.0712 3067.4455 3069.0337 3069.9787 3078.1077 2.4668 3.0547 4.0265 4.7132 2.7385 3.9401 2.8651 2.1425 2.5923 2.5355 2.4453 3.1600 2.3478 2.0874 2.0669 3.6334 3.3840 3.3166 1.1078 3.4666 2.1455 3.9811 2.4657 3.2211 3.3701 3.2881 3.2863 3.3825 2.6158 1.0636 1.0823 1.0868 7.4525 1.1519 1.2566 1.1777 1.3741 1.3329 6.6502 1.7883 1.3779 1.3125 1.6061 1.0918 1.6792 4.8881 3.2989 1.9902 1.9816 3.6976 1.9448 1.7700 2.3961 2.7415 2.1362 2.2673 5.6018 2.8775 2.8233 1.4588 2.0360 1.5193 1.3338 1.3675 1.3342 1.2895 1.2910 1.2411 1.1801 1.1481 1.2027 1.0910 1.0857 1.1175 1.1138 1.2166 1.2315 1.3476 1.3570 1.2419 1.4141 1.5711 1.5692 1.6229 1.4918 1.2140 1.0848 1.0827 1.0745 1.0736 1.0723 1.0737 1.0899 1.0949 1.0696 1.0465 1.0983 1.0775 1.0990 8.5573 6.6519 1.0619 1.0611 1.0593 1.0590 1.0593 1.0590 1.0599 1.0599 1.0607 1.0362 1.0965 1.0598 1.0984 1.0956 1.0976 1.0571 1.0993 1.1019 1.1041 1.0914 1.1031 1.1038 1.1044 1.0942 1.0957 1.0927 1.0993 1.1082 0.0009 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