Gaussian 09 GINC-KIMIK2159 CBGUSER 000005652 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:15,20,12,10,21,19,5,18,9,17,7,6,14,16,11,13,8,4,2,3,1/CRV:5.3,6.3,8.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:46O1OO1NCCCC3CCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;;s9;s2s9;s10;s3s4;s11;s12;s14;s13;s16;s17;s16;s18s19;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s15;s17;s2;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15755.inp" -scrdir="/scratch/" chk=000005652.chk nprocshared=12 mem=21GB #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 000005652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 8 11 40 13 6 8 13 6 7 22 23 24 25 8 26 27 10 11 28 29 12 30 31 14 32 15 33 34 17 16 35 36 37 38 18 20 19 39 21 41 21 42 43 44 45 46 1.2223 1.4314 0.9727 1.2309 1.4515 1.4268 1.4023 1.5101 1.5167 1.0934 1.0971 1.0944 1.0961 1.5118 1.0946 1.0926 1.5324 1.5368 1.0982 1.0987 1.5303 1.0976 1.0969 1.5065 1.0912 1.5205 1.0965 1.0964 1.4745 1.3501 1.0913 1.0946 1.0946 1.0944 1.466 1.5063 1.3382 1.082 1.3436 1.0902 1.448 1.0875 1.0956 1.0913 1.0958 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 8 6 6 6 7 7 22 4 4 4 5 5 24 5 5 5 8 8 26 1 1 4 10 10 10 11 11 28 9 9 9 12 12 30 2 2 2 9 9 14 10 10 10 15 15 33 3 3 4 11 11 16 12 12 12 36 36 37 14 14 18 13 13 19 16 16 21 17 17 21 16 16 16 43 43 44 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 40 8 13 13 7 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 4 7 7 11 28 29 28 29 29 12 30 31 30 31 31 9 14 32 14 32 32 15 33 34 33 34 34 4 17 17 16 35 35 36 37 38 37 38 38 18 20 20 19 39 39 21 41 41 21 42 42 43 44 45 44 45 45 19 46 46 108.169 109.7087 119.27 130.7067 103.0886 112.9738 109.9404 113.0369 109.6349 108.0866 104.3561 111.3432 107.8739 112.7083 111.7536 108.6773 103.4385 111.5939 111.8953 108.6928 110.9778 110.0434 129.0663 123.4806 107.3904 115.4982 108.9088 109.0701 108.2577 109.678 104.8945 115.6356 108.3142 109.2565 108.5538 108.3327 106.3587 108.0245 108.0511 106.3601 112.6762 108.7005 112.7325 113.585 109.2109 109.2107 108.7079 109.0847 106.8208 124.5371 118.8631 116.5906 128.7133 113.2663 118.0118 110.9016 110.8599 110.3471 108.2829 108.1676 108.1844 118.4144 124.1448 117.4405 118.6584 119.9237 121.3968 126.6927 115.4526 117.8546 122.7072 120.6622 116.6213 110.5205 113.7551 110.5081 106.643 108.7271 106.4584 122.8409 120.8519 116.3072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 40 40 40 8 8 8 13 13 13 6 6 13 13 6 6 8 8 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 26 26 27 27 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 2 2 9 9 32 32 10 10 10 33 33 33 34 34 34 3 3 4 4 11 11 35 35 14 14 20 20 14 14 14 18 18 18 13 13 39 39 16 16 41 41 17 17 42 42 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 6 6 6 6 6 6 8 8 8 8 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 9 14 32 5 24 25 5 24 25 1 7 1 7 3 17 3 17 4 24 25 4 24 25 4 24 25 8 26 27 8 26 27 8 26 27 1 4 1 4 1 4 12 30 31 12 30 31 12 30 31 2 14 32 2 14 32 2 14 32 15 33 34 15 33 34 15 33 34 16 35 16 35 16 35 36 37 38 36 37 38 36 37 38 19 39 19 39 18 20 18 20 21 41 21 41 43 44 45 43 44 45 21 42 21 42 19 46 19 46 18 46 18 46 -58.9245 63.2469 -175.4706 -23.0829 -144.9421 95.8968 162.6819 40.8227 -78.3384 -174.5677 2.5885 -1.2051 175.9511 -7.173 171.7107 179.9928 -1.1235 33.9028 154.8575 -82.4077 156.2424 -82.8029 39.9319 -82.9268 38.0279 160.7627 -31.9527 84.7245 -151.473 -154.25 -37.5727 86.2298 85.0931 -158.2296 -34.4271 -163.8702 18.7769 77.4247 -99.9282 -43.7218 138.9253 176.3245 54.2781 -61.1825 54.3005 -67.7458 176.7935 -59.6468 178.3069 62.8463 -176.5505 64.1672 -61.5351 -54.1789 -173.4613 60.8364 59.7392 -59.5431 174.7546 -176.5127 -54.9963 61.4866 -54.5943 66.9221 -176.595 60.5053 -177.9784 -61.4955 116.5784 -62.3169 -124.1548 56.9499 -0.6639 -179.5592 60.2541 -60.0696 -179.9048 -61.5425 178.1338 58.2986 -177.6753 62.001 -57.8342 -31.1059 147.2449 149.9442 -31.7051 -179.0773 1.0951 -0.2268 179.9456 -179.9939 0.0996 -0.1546 179.9388 -119.4173 0.5068 120.1841 60.7535 -179.3223 -59.6451 -179.9458 -1.093 1.7288 -179.4185 -179.8344 0.0974 0.0702 -179.998 179.9961 0.0613 1.0999 -178.8348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78331 LenC2= 11401 LenP2D= 35113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.27D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00215 0.00321 0.00357 0.00391 0.00434 0.00515 0.00638 0.00777 0.00945 0.01185 0.01250 0.01427 0.01457 0.01597 0.01797 0.02062 0.02108 0.02165 0.02212 0.02455 0.02706 0.02956 0.02996 0.03348 0.03469 0.03515 0.03572 0.04073 0.04424 0.04721 0.04806 0.04850 0.04871 0.05097 0.05381 0.05534 0.05570 0.05621 0.05796 0.06177 0.06967 0.07054 0.07327 0.07466 0.08385 0.08400 0.08476 0.08540 0.08630 0.08698 0.09966 0.11145 0.12265 0.12316 0.12514 0.15078 0.15525 0.15732 0.15917 0.15999 0.16010 0.16019 0.16034 0.16054 0.16070 0.16173 0.16403 0.17867 0.20462 0.20766 0.21529 0.21722 0.21909 0.22045 0.22261 0.22372 0.23250 0.23504 0.23739 0.24169 0.24987 0.25092 0.26615 0.28826 0.29207 0.29405 0.29513 0.29809 0.30248 0.30449 0.30930 0.32521 0.32995 0.33855 0.33898 0.33972 0.34027 0.34049 0.34078 0.34098 0.34144 0.34226 0.34249 0.34288 0.34296 0.34315 0.34334 0.34415 0.34491 0.34524 0.34651 0.34723 0.34825 0.34909 0.35181 0.35351 0.35695 0.36107 0.36688 0.37719 0.38180 0.38518 0.39680 0.43462 0.52747 0.55297 0.56319 0.56547 0.58036 0.81857 0.94026 RFO step: Lambda=-1.61556252D-07. 1 2 3 0.00145743 0.00000108 0.00000000 0.00000054 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.37773 2.82828 1.87514 2.40570 2.82017 2.68511 2.70746 2.92704 2.92134 2.08233 2.08674 2.07974 2.09072 2.89906 2.09279 2.08146 2.92354 2.91357 2.09150 2.10059 2.92116 2.09764 2.09590 2.86614 2.09075 2.91767 2.09552 2.09636 2.78526 2.60603 2.08209 2.09068 2.09082 2.08895 2.76454 2.87009 2.60273 2.06766 2.60934 2.08115 2.73204 2.07941 2.09023 2.07732 2.09117 2.07528 1.88337 1.95394 2.06119 2.26648 1.81341 1.95092 1.91859 1.97478 1.92048 1.88521 1.81079 1.91334 1.90804 1.99249 1.96219 1.87547 1.82816 1.95506 2.00160 1.88384 1.91859 1.87364 2.21364 2.19619 1.87323 1.98511 1.91195 1.91138 1.87909 1.90763 1.86467 1.96729 1.90649 1.92279 1.90656 1.90442 1.85271 1.92646 1.94031 1.77990 1.96926 1.90452 1.93415 1.96943 1.90506 1.90557 1.91356 1.91197 1.85468 2.05522 2.16573 2.06223 2.19720 2.02595 2.05987 1.93764 1.93732 1.94568 1.87798 1.88124 1.88119 2.06682 2.13825 2.07812 2.09157 2.06194 2.12965 2.19843 2.02850 2.05622 2.16574 2.05386 2.06358 1.93072 1.94968 1.93425 1.87192 1.86943 1.90501 2.14247 2.09243 2.04829 -1.28113 0.91793 2.98007 -0.31527 -2.45014 1.78141 2.88060 0.74573 -1.30591 -3.11355 0.01167 -0.03433 3.09088 -0.00158 -3.13978 -3.07759 0.06740 0.48043 2.56191 -1.57909 2.61568 -1.58603 0.55616 -1.57416 0.50732 2.64951 -0.47893 1.55855 -2.58355 -2.59832 -0.56085 1.58024 1.57435 -2.67136 -0.53027 -2.85895 0.29881 1.33832 -1.78710 -0.70011 2.45766 3.13946 1.01666 -1.01200 1.03593 -1.08687 -3.11552 -1.00380 -3.12660 1.12793 -2.92757 1.17294 -0.98513 -0.80568 -2.98835 1.13677 1.21362 -0.96905 -3.12712 3.14112 -1.00991 1.01064 -1.01931 1.11284 3.13339 0.99908 3.13122 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0.00012 -0.00013 -0.00014 0.00001 -0.00004 0.00004 0.00009 -0.00001 -0.00003 0.00006 -0.00015 0.00003 -0.00013 0.00009 -0.00002 0.00001 0.00006 0.00000 -0.00014 0.00012 -0.00017 0.00004 0.00005 0.00008 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00014 0.00002 0.00012 0.00000 0.00014 -0.00015 0.00001 -0.00006 0.00008 0.00000 -0.00004 0.00001 0.00007 -0.00005 -0.00002 0.00019 -0.00008 -0.00010 -0.00016 0.00014 0.00002 -0.00013 -0.00001 0.00014 0.00001 -0.00009 0.00008 -0.00003 -0.00002 0.00004 0.00010 -0.00012 0.00002 0.00027 0.00031 0.00036 -0.00040 -0.00030 -0.00040 -0.00097 -0.00087 -0.00097 0.00029 0.00037 0.00096 0.00103 0.00069 0.00063 0.00000 -0.00006 0.00029 0.00013 0.00024 0.00015 0.00000 0.00011 0.00021 0.00006 0.00016 -0.00010 0.00016 0.00012 0.00006 0.00031 0.00027 -0.00007 0.00019 0.00014 -0.00008 -0.00015 -0.00041 -0.00048 -0.00023 -0.00030 0.00041 0.00041 0.00037 0.00027 0.00028 0.00024 0.00026 0.00027 0.00023 -0.00045 -0.00053 -0.00069 -0.00036 -0.00044 -0.00060 -0.00037 -0.00046 -0.00061 0.00002 0.00007 0.00006 0.00006 0.00011 0.00010 0.00009 0.00014 0.00013 -0.00069 -0.00017 -0.00075 -0.00022 -0.00060 -0.00008 0.00031 0.00034 0.00031 0.00028 0.00031 0.00029 0.00026 0.00029 0.00026 -0.00058 -0.00048 -0.00052 -0.00042 0.00025 0.00021 -0.00028 -0.00032 -0.00036 -0.00031 -0.00033 -0.00028 0.00160 0.00151 0.00156 0.00156 0.00147 0.00152 -0.00014 0.00006 -0.00024 -0.00004 0.00033 0.00040 0.00028 0.00035 -0.00028 -0.00035 -0.00048 -0.00055 0.00007 0.00019 0.00005 0.00016 -0.00002 -0.00008 0.00001 0.00018 -0.00010 0.00001 -0.00005 0.00003 -0.00007 -0.00009 -0.00003 0.00006 -0.00006 -0.00017 -0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00011 0.00000 0.00007 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00005 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00003 0.00009 -0.00009 0.00013 -0.00018 0.00000 -0.00011 0.00012 0.00005 -0.00003 -0.00004 0.00011 -0.00015 0.00013 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-0.00142 -0.00158 -0.00117 -0.00125 -0.00140 -0.00121 -0.00129 -0.00144 -0.00008 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00079 0.00056 -0.00088 0.00047 -0.00076 0.00059 0.00041 0.00042 0.00038 0.00040 0.00041 0.00038 0.00041 0.00042 0.00039 0.00009 0.00011 -0.00014 -0.00012 0.00069 0.00061 -0.00069 -0.00076 -0.00002 -0.00004 0.00006 0.00004 0.00108 0.00092 0.00093 0.00100 0.00084 0.00086 -0.00016 0.00019 -0.00018 0.00017 0.00041 0.00053 0.00043 0.00055 -0.00008 -0.00020 -0.00043 -0.00055 2.37780 2.82848 1.87519 2.40586 2.82014 2.68502 2.70747 2.92722 2.92125 2.08234 2.08669 2.07977 2.09065 2.89897 2.09276 2.08152 2.92348 2.91340 2.09147 2.10064 2.92118 2.09763 2.09588 2.86616 2.09072 2.91764 2.09552 2.09637 2.78516 2.60604 2.08216 2.09070 2.09082 2.08897 2.76452 2.87004 2.60278 2.06766 2.60939 2.08114 2.73196 2.07941 2.09023 2.07732 2.09115 2.07530 1.88333 1.95398 2.06128 2.26639 1.81354 1.95074 1.91860 1.97466 1.92060 1.88526 1.81076 1.91330 1.90814 1.99234 1.96232 1.87545 1.82823 1.95544 2.00140 1.88405 1.91834 1.87344 2.21368 2.19604 1.87334 1.98518 1.91199 1.91133 1.87919 1.90748 1.86466 1.96721 1.90655 1.92273 1.90658 1.90449 1.85271 1.92630 1.94046 1.77975 1.96927 1.90456 1.93425 1.96943 1.90506 1.90559 1.91357 1.91195 1.85468 2.05514 2.16578 2.06226 2.19725 2.02605 2.05969 1.93766 1.93728 1.94573 1.87799 1.88118 1.88121 2.06688 2.13824 2.07807 2.09182 2.06183 2.12951 2.19831 2.02859 2.05625 2.16551 2.05390 2.06378 1.93070 1.94954 1.93439 1.87187 1.86949 1.90502 2.14263 2.09231 2.04824 -1.28067 0.91838 2.98062 -0.31516 -2.44981 1.78171 2.88018 0.74553 -1.30613 -3.11328 0.01196 -0.03345 3.09178 -0.00119 -3.13917 -3.07783 0.06737 0.48000 2.56133 -1.57969 2.61510 -1.58676 0.55540 -1.57479 0.50653 2.64869 -0.47834 1.55961 -2.58259 -2.59753 -0.55958 1.58140 1.57507 -2.67017 -0.52918 -2.85946 0.29828 1.33723 -1.78822 -0.70095 2.45679 3.13982 1.01702 -1.01164 1.03610 -1.08671 -3.11537 -1.00362 -3.12643 1.12810 -2.92892 1.17152 -0.98671 -0.80685 -2.98960 1.13536 1.21241 -0.97034 -3.12857 3.14104 -1.00998 1.01057 -1.01935 1.11281 3.13337 0.99908 3.13124 -1.13139 1.13869 -1.98123 -2.96946 0.19381 -0.82774 2.33553 1.04248 -1.04554 3.14018 -1.08489 3.11027 1.01280 -3.11382 1.08135 -1.01612 -0.00736 3.12816 3.13038 -0.01728 -3.13501 0.00814 -0.01547 3.12768 -3.13358 -0.00179 0.00651 3.13830 -2.15759 -0.07383 2.05461 0.98557 3.06933 -1.08542 3.13576 -0.00432 0.00048 -3.13960 3.12720 -0.01132 -0.00445 3.14021 3.13873 -0.00586 -0.00438 3.13422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.007194 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.906479e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 8 11 40 13 6 8 13 6 7 22 23 24 25 8 26 27 10 11 28 29 12 30 31 14 32 15 33 34 17 16 35 36 37 38 18 20 19 39 21 41 21 42 43 44 45 46 1.2582 1.4967 0.9923 1.273 1.4924 1.4209 1.4327 1.5489 1.5459 1.1019 1.1043 1.1006 1.1064 1.5341 1.1075 1.1015 1.5471 1.5418 1.1068 1.1116 1.5458 1.11 1.1091 1.5167 1.1064 1.544 1.1089 1.1093 1.4739 1.3791 1.1018 1.1063 1.1064 1.1054 1.4629 1.5188 1.3773 1.0942 1.3808 1.1013 1.4457 1.1004 1.1061 1.0993 1.1066 1.0982 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 8 6 6 6 7 7 22 4 4 4 5 5 24 5 5 5 8 8 26 1 1 4 10 10 10 11 11 28 9 9 9 12 12 30 2 2 2 9 9 14 10 10 10 15 15 33 3 3 4 11 11 16 12 12 12 36 36 37 14 14 18 13 13 19 16 16 21 17 17 21 16 16 16 43 43 44 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 40 8 13 13 7 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 4 7 7 11 28 29 28 29 29 12 30 31 30 31 31 9 14 32 14 32 32 15 33 34 33 34 34 4 17 17 16 35 35 36 37 38 37 38 38 18 20 20 19 39 39 21 41 41 21 42 42 43 44 45 44 45 45 19 46 46 107.9092 111.9527 118.0975 129.8599 103.9007 111.7794 109.9272 113.1463 110.0357 108.0146 103.7507 109.6261 109.3224 114.161 112.425 107.4562 104.7461 112.0165 114.683 107.9359 109.927 107.3514 126.8324 125.8324 107.328 113.7386 109.5464 109.5143 107.6641 109.299 106.838 112.7176 109.2336 110.1678 109.238 109.1155 106.1524 110.3782 111.1714 101.9805 112.8305 109.121 110.8187 112.8403 109.152 109.1814 109.6388 109.548 106.2654 117.7553 124.0871 118.1573 125.8901 116.0784 118.0218 111.0188 111.0 111.4791 107.6006 107.7874 107.7844 118.4198 122.5125 119.0676 119.8383 118.1406 122.0201 125.9607 116.2243 117.8128 124.088 117.6775 118.2345 110.6223 111.7084 110.8246 107.2528 107.1102 109.1493 122.7542 119.8871 117.3585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 40 40 40 8 8 8 13 13 13 6 6 13 13 6 6 8 8 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 26 26 27 27 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 2 2 9 9 32 32 10 10 10 33 33 33 34 34 34 3 3 4 4 11 11 35 35 14 14 20 20 14 14 14 18 18 18 13 13 39 39 16 16 41 41 17 17 42 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 6 6 6 6 6 6 8 8 8 8 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 9 14 32 5 24 25 5 24 25 1 7 1 7 3 17 3 17 4 24 25 4 24 25 4 24 25 8 26 27 8 26 27 8 26 27 1 4 1 4 1 4 12 30 31 12 30 31 12 30 31 2 14 32 2 14 32 2 14 32 15 33 34 15 33 34 15 33 34 16 35 16 35 16 35 36 37 38 36 37 38 36 37 38 19 39 19 39 18 20 18 20 21 41 21 41 43 44 45 43 44 45 21 42 21 42 19 46 19 46 18 46 18 -73.4032 52.5935 170.7453 -18.0635 -140.3825 102.0674 165.046 42.727 -74.8231 -178.393 0.6687 -1.9671 177.0946 -0.0908 -179.8963 -176.3327 3.8617 27.5268 146.7866 -90.4751 149.8675 -90.8728 31.8655 -90.1925 29.0672 151.8056 -27.4404 89.2981 -148.0267 -148.8726 -32.1341 90.5411 90.2037 -153.0577 -30.3825 -163.8058 17.1205 76.6801 -102.3935 -40.1131 140.8133 179.8776 58.2502 -57.9832 59.3544 -62.2729 -178.5063 -57.5135 -179.1409 64.6257 -167.7376 67.2046 -56.4437 -46.1618 -171.2196 65.132 69.5352 -55.5226 -179.1709 179.9732 -57.8638 57.9051 -58.4019 63.7611 179.53 57.2429 179.406 -64.8251 65.2876 -113.5482 -170.0869 11.0773 -47.3822 133.782 59.7062 -59.929 179.8969 -62.1828 178.182 58.0078 -178.4322 61.9326 -58.2416 -0.4265 179.2244 179.3657 -0.9834 -179.6625 0.4309 -0.8471 179.2464 -179.54 -0.1005 0.3699 179.8094 -123.6828 -4.2827 117.667 56.4112 175.8113 -62.239 179.6748 -0.2587 0.0379 -179.8956 179.1518 -0.6792 -0.2797 179.8893 179.8407 -0.3243 -0.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:15,20,12,10,21,19,5,18,9,17,7,6,14,16,11,13,8,4,2,3,1/CRV:5.3,6.3,8.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:46O1OO1NCCCC3CCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;;s9;s2s9;s10;s3s4;s11;s12;s14;s13;s16;s17;s16;s18s19;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s15;s17;s2;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.125645 0.000000 4.335547 9.530609 0.000000 2.393308 10.459910 2.332130 0.000000 3.542469 12.561396 4.223571 2.339661 0.000000 3.545092 11.736800 2.824691 1.451498 1.510050 0.000000 2.412097 12.204654 4.665046 2.368670 1.516695 2.370215 0.000000 1.222295 10.740650 3.684641 1.426799 2.377306 2.353601 1.511778 0.000000 10.697624 2.402506 9.584142 10.813660 13.075149 12.046953 12.750223 11.245085 0.000000 10.634815 3.806647 9.422661 10.705565 13.025487 11.917192 12.670160 11.165779 1.532380 0.000000 9.560578 1.431380 8.883728 9.871595 12.077460 11.165617 11.678623 10.180299 1.536832 2.595694 0.000000 11.975916 4.990925 10.466673 11.907011 14.235320 13.053239 13.940497 12.449565 2.592129 1.530304 3.975466 0.000000 3.113837 9.388332 1.230916 1.402306 3.655274 2.462452 3.751386 2.571384 9.594598 9.458785 8.745892 10.615793 0.000000 8.291717 2.377970 7.385964 8.434941 10.648735 9.700700 10.320411 8.825105 2.533087 3.143728 1.506494 4.575991 7.278712 0.000000 12.171689 6.315566 10.648690 12.082992 14.418438 13.190780 14.091297 12.628714 3.942467 2.552611 5.145208 1.520524 10.806218 5.551517 0.000000 7.042423 3.471786 6.513972 7.342689 9.573046 8.667019 9.142189 7.636436 3.668931 3.904135 2.576082 5.382516 6.251895 1.350052 6.087484 0.000000 2.939644 8.209317 2.332750 2.447821 4.765839 3.785505 4.457589 3.002325 8.422202 8.282598 7.507213 9.518136 1.474539 6.088282 9.733636 4.956706 0.000000 6.035491 4.619651 5.070989 6.025129 8.267165 7.298238 7.963309 6.469329 4.814534 4.943760 3.874829 6.303665 4.871132 2.419773 6.889045 1.465986 3.673270 0.000000 4.094796 7.005947 2.778503 3.609685 5.888790 4.855777 5.695738 4.242145 7.209439 7.158642 6.326284 8.401796 2.420252 4.865456 8.741633 3.840729 1.338179 2.451982 0.000000 6.868091 4.084715 7.165429 7.612234 9.802535 9.015154 9.147208 7.655818 4.287825 4.331493 3.138592 5.828959 6.685242 2.524737 6.354881 1.506271 5.254111 2.540303 4.422123 0.000000 4.749832 5.833583 4.207119 4.849158 7.113736 6.184621 6.713701 5.207612 6.043131 6.014401 5.071833 7.357172 3.782634 3.688402 7.756836 2.511600 2.445746 1.343573 1.448048 2.974273 0.000000 4.470023 13.628707 4.998505 3.294933 1.093364 2.182780 2.189446 3.333262 14.087613 13.992575 13.122002 15.168208 4.565086 11.684688 15.297455 10.608536 5.739864 9.290548 6.882430 10.830437 8.130368 0.000000 3.876736 12.405440 4.486670 2.778451 1.097097 2.147991 2.149943 2.823579 13.091305 13.167842 12.042340 14.411076 3.967377 10.620629 14.705006 9.608671 5.040938 8.303294 6.018996 9.914854 7.235594 1.773094 0.000000 4.386998 11.690926 2.588015 2.112072 2.180344 1.094399 3.328965 3.243196 12.007844 11.935076 11.179653 13.027101 2.660200 9.688093 13.223762 8.764849 4.105623 7.339514 4.949904 9.286481 6.360629 2.710004 2.400698 0.000000 4.003932 12.245613 3.088057 2.070029 2.169947 1.096137 2.815666 2.886052 12.362699 12.099562 11.565710 13.168321 2.861341 10.106960 13.181131 9.049418 4.132121 7.697240 5.252728 9.347363 6.554341 2.442942 3.054335 1.779760 0.000000 2.844271 12.812658 5.135561 2.942019 2.172669 2.835186 1.094602 2.131743 13.216099 13.021577 12.191076 14.254893 4.250289 10.851115 14.294162 9.627388 4.905334 8.484598 6.216040 9.533701 7.185838 2.436231 3.048398 3.889446 2.862107 0.000000 2.686805 12.455883 5.528126 3.227241 2.174889 3.308557 1.092621 2.159167 13.179602 13.190119 12.021006 14.516703 4.564917 10.709606 14.734871 9.532944 5.120502 8.424257 6.289384 9.472560 7.201470 2.727263 2.371556 4.142830 3.867968 1.792144 0.000000 11.609002 2.584350 10.656983 11.829285 14.078162 13.084486 13.713091 12.206927 1.098249 2.155247 2.150714 2.795419 10.635746 3.458404 4.199980 4.577522 9.434089 5.812041 8.235514 5.006855 7.025223 15.101928 14.075685 13.058601 13.415206 14.182394 14.103497 0.000000 10.974617 2.650423 9.473948 10.875136 13.108905 12.036338 12.908857 11.421681 1.098661 2.157630 2.169338 2.837915 9.608677 2.780760 4.263185 4.049516 8.551188 4.958262 7.274817 4.962933 6.258211 14.109923 13.080354 11.897717 12.374260 13.421601 13.364291 1.741693 0.000000 10.485359 4.072470 9.687898 10.776453 13.095203 12.044640 12.616962 11.112495 2.147088 1.097616 2.787105 2.148377 9.598945 3.445348 2.744863 3.943766 8.331522 5.120498 7.304840 3.970695 6.054004 14.064969 13.279712 12.160550 12.203968 12.915898 13.105342 2.516419 3.054150 0.000000 9.851612 4.153930 8.417776 9.780919 12.108094 10.953232 11.804834 10.311893 2.158757 1.096950 2.853685 2.145024 8.504773 2.831996 2.786777 3.397842 7.381944 4.197832 6.265555 4.002149 5.217422 13.053079 12.281035 10.955946 11.103046 12.141939 12.376383 3.059929 2.499128 1.756784 0.000000 9.512023 2.029676 9.277333 10.065535 12.266544 11.416645 11.736960 10.239471 2.151290 2.846513 1.091238 4.251213 9.014370 2.175055 5.257373 2.772959 7.682320 4.220375 6.610596 2.762639 5.244496 13.313324 12.274521 11.531416 11.791949 12.196302 12.041125 2.466144 3.059530 2.598153 3.227647 0.000000 12.778883 5.059393 11.446379 12.821969 15.146308 14.003139 14.809727 13.308290 2.804113 2.156048 4.231721 1.096544 11.552318 5.128964 2.141020 6.021104 10.410034 7.079140 9.283036 6.357974 8.167533 16.099926 15.293988 13.988774 14.149675 15.139767 15.342057 2.559468 3.135956 2.515862 3.051545 4.398755 0.000000 12.233425 5.167328 10.365002 11.967002 14.272183 13.045102 14.092291 12.616434 2.852726 2.155918 4.300515 1.096371 10.630978 4.748941 2.145732 5.671296 9.637024 6.430765 8.465764 6.361455 7.546085 15.192375 14.411895 12.928215 13.174971 14.447754 14.695463 3.147816 2.658723 3.053605 2.475332 4.811424 1.760748 0.000000 8.552406 2.694288 7.135815 8.411419 10.592677 9.585532 10.419336 8.951413 2.804723 3.499343 2.181594 4.736540 7.191354 1.091326 5.781593 2.097035 6.159107 2.580842 4.852575 3.495434 3.924273 11.613255 10.514537 9.451003 10.015980 11.001633 10.844852 3.773487 2.606769 4.075945 3.074979 3.098761 5.352234 4.654306 0.000000 12.107762 6.494323 10.952190 12.214328 14.549071 13.374975 14.111445 12.649323 4.239355 2.820742 5.271508 2.167398 10.997694 5.769782 1.094571 6.165785 9.843746 7.075495 8.927397 6.168660 7.851585 15.432324 14.870107 13.494808 13.348474 14.268050 14.724793 4.398675 4.796487 2.564600 3.166712 5.154490 2.496429 3.063813 6.187415 0.000000 11.520614 6.580647 9.802705 11.301259 13.624578 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13246 0.85921 0.97509 0.83769 1.25884 1.07568 1.06742 0.35419 0.31599 0.31047 1.13230 0.85949 0.94471 0.90644 1.33995 1.13330 0.98779 0.51843 0.39556 0.18862 1.13247 0.85922 0.97235 0.84854 1.31154 1.03671 1.05108 0.44105 0.29264 0.28126 1.15923 0.83093 0.83103 0.68984 0.98217 1.04593 1.06409 0.08467 0.23149 0.26193 1.17420 0.81425 0.72398 0.61361 0.91500 0.89649 0.88993 0.16036 0.14904 0.11143 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0.92509 0.77481 0.91562 0.04730 0.22545 0.14655 1.17442 0.81391 0.76564 0.49941 0.92249 0.75411 0.93488 0.01171 0.18381 0.11146 1.17414 0.81427 0.72295 0.73250 0.94301 0.92709 0.88436 0.25904 0.20598 0.17067 1.17435 0.81395 0.75767 0.50150 0.92348 0.78916 0.92301 0.01150 0.21296 0.11200 0.51655 0.24425 0.51661 0.24620 0.51440 0.21535 0.51815 0.24300 0.51202 0.23362 0.51305 0.22219 0.51546 0.25703 0.51812 0.30190 0.51797 0.29895 0.51793 0.26856 0.52484 0.24136 0.51901 0.28361 0.51926 0.28143 0.52130 0.25396 0.51535 0.27267 0.51521 0.27144 0.51562 0.26538 0.51359 0.21302 0.49895 0.17146 0.52047 0.25238 0.51655 0.22346 0.51119 0.24753 0.51681 0.25197 0.51173 0.25461 0.52169 0.22829 -1.7072 1.3639 -0.1204 2.1885 -88.0494 -143.1116 -123.5034 6.9505 -1.2164 4.1380 30.1721 -24.8901 -5.2820 6.9505 -1.2164 4.1380 -359.9195 8.7425 -25.5589 -51.2831 66.0086 -19.2439 18.4784 -13.7176 8.9156 -36.4460 -15597.9445 -1619.6466 -722.2582 64.0116 -49.7358 68.7484 -23.8539 -105.7203 34.4740 -3507.8068 -3043.5148 -389.2449 57.0155 0.1050 -96.1864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:15,20,12,10,21,19,5,18,9,17,7,6,14,16,11,13,8,4,2,3,1/CRV:5.3,6.3,8.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:46O1OO1NCCCC3CCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;;s9;s2s9;s10;s3s4;s11;s12;s14;s13;s16;s17;s16;s18s19;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s15;s17;s2;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.092178 0.000000 4.341128 9.600537 0.000000 2.397008 10.500493 2.317784 0.000000 3.647279 12.796411 4.205353 2.392746 0.000000 3.631358 11.807802 2.735043 1.492367 1.548924 0.000000 2.489326 12.324860 4.646468 2.381376 1.545909 2.437110 0.000000 1.258243 10.798185 3.678696 1.420897 2.439401 2.414864 1.534118 0.000000 11.127452 2.494830 9.868219 11.159807 13.531116 12.340790 13.197070 11.674898 0.000000 11.373936 3.882048 9.898736 11.287327 13.671773 12.406809 13.356061 11.860370 1.547069 0.000000 9.831820 1.496663 9.019546 10.076269 12.438691 11.342325 12.000663 10.467970 1.541795 2.586696 0.000000 12.783095 5.060286 10.995286 12.542759 14.907736 13.583870 14.679446 13.202449 2.574896 1.545813 3.961509 0.000000 3.095034 9.324619 1.273041 1.432726 3.736725 2.508762 3.793333 2.584788 9.845727 9.956874 8.833621 11.176760 0.000000 8.598104 2.485964 7.515443 8.657854 11.024897 9.884479 10.664312 9.139498 2.547970 3.163075 1.516695 4.567754 7.377620 0.000000 13.252467 6.408539 11.320733 12.917161 15.255958 13.886266 15.046267 13.614140 3.955250 2.574143 5.160754 1.543966 11.566486 5.568496 0.000000 7.280216 3.178740 6.632523 7.518975 9.877156 8.821069 9.421479 7.889064 3.865399 4.388290 2.579629 5.851441 6.318715 1.379053 6.722571 0.000000 2.932707 8.030479 2.428210 2.493605 4.859590 3.854664 4.527322 3.047137 8.710450 8.904581 7.589391 10.217694 1.473898 6.189908 10.699544 5.026520 0.000000 6.288895 4.509502 5.183533 6.216139 8.584559 7.455754 8.251889 6.736579 4.960690 5.288706 3.887789 6.648187 4.947056 2.441779 7.362206 1.462930 3.753454 0.000000 4.241457 6.892022 2.876104 3.752311 6.122702 4.976124 5.892863 4.423584 7.409960 7.601103 6.366322 8.885883 2.467676 4.918170 9.406411 3.859088 1.377306 2.481307 0.000000 7.071490 3.277062 7.340278 7.791122 10.078456 9.202141 9.409352 7.888527 4.591697 5.217445 3.084965 6.743565 6.778858 2.541652 7.632514 1.518784 5.350558 2.570180 4.464577 0.000000 4.909266 5.580854 4.321502 4.987216 7.345959 6.313256 6.921474 5.395799 6.283434 6.589646 5.103820 7.976344 3.829041 3.743892 8.614679 2.533619 2.493820 1.380805 1.445734 3.018979 0.000000 4.566417 13.811423 4.939407 3.325935 1.101922 2.209063 2.223347 3.378748 14.459804 14.531379 13.400235 15.737973 4.624085 11.973017 16.013843 10.844576 5.818781 9.532249 7.056857 11.070683 8.312557 0.000000 4.033602 12.891403 4.552777 2.896143 1.104255 2.187338 2.186074 2.940437 13.748708 13.998399 12.643693 15.232295 4.118791 11.239696 15.672285 10.102321 5.185146 8.823181 6.407611 10.301032 7.604383 1.785001 0.000000 4.410336 11.776446 2.496724 2.131126 2.237371 1.100552 3.376705 3.262440 12.260623 12.365458 11.335696 13.477479 2.680005 9.851582 13.816265 8.875621 4.102559 7.466320 5.039923 9.392493 6.434380 2.808250 2.430615 0.000000 4.176260 12.167579 2.916287 2.131626 2.220504 1.106360 2.968150 3.018683 12.510818 12.439670 11.575900 13.574438 2.900635 10.110265 13.753929 9.091017 4.249852 7.714032 5.276245 9.527578 6.627470 2.445198 3.083028 1.779257 0.000000 2.911491 12.792475 5.131283 2.974212 2.213566 2.953082 1.107455 2.150901 13.564801 13.619508 12.379511 14.941728 4.312755 11.060347 15.212973 9.815295 5.010190 8.671664 6.352202 9.769935 7.347005 2.459906 3.082550 4.009202 3.093882 0.000000 2.738452 12.667082 5.531039 3.245165 2.241694 3.386770 1.101463 2.172225 13.718742 13.970860 12.457424 15.333991 4.604022 11.173481 15.773186 9.890618 5.161580 8.799996 6.532709 9.749870 7.443602 2.827763 2.443548 4.195162 4.027107 1.779677 0.000000 11.975906 2.604833 10.911626 12.130213 14.497674 13.345295 14.113721 12.584058 1.106774 2.182685 2.153522 2.815453 10.841788 3.473005 4.252271 4.704028 9.659976 5.914560 8.388167 5.183467 7.197030 15.443926 14.696525 13.279792 13.539781 14.485078 14.592431 0.000000 11.279917 2.818917 9.699229 11.132295 13.469664 12.247023 13.250659 11.743261 1.111583 2.185850 2.178435 2.802345 9.779948 2.762722 4.243671 4.124611 8.731949 5.022342 7.394127 5.062161 6.384589 14.400919 13.626293 12.068549 12.451254 13.684420 13.782573 1.781376 0.000000 11.396606 4.117488 10.256652 11.487585 13.877839 12.657840 13.452646 11.959323 2.181052 1.110023 2.819885 2.180007 10.214584 3.541023 2.804423 4.571236 9.098657 5.577290 7.863895 5.136991 6.777330 14.727987 14.258894 12.710328 12.658370 13.647673 14.051318 2.526126 3.099838 0.000000 10.636297 4.257836 8.935926 10.404720 12.777335 11.471633 12.518662 11.045695 2.192418 1.109105 2.832125 2.177737 9.057120 2.833104 2.793013 3.951616 8.082749 4.598957 6.770968 4.992223 5.883834 13.606797 13.132923 11.419735 11.462235 12.766642 13.183524 3.103475 2.557402 1.774049 0.000000 9.835966 2.037527 9.384157 10.275054 12.640585 11.590744 12.084649 10.556464 2.172262 2.801326 1.106376 4.242258 9.097218 2.171917 5.268651 2.853510 7.791001 4.245179 6.651680 2.927993 5.318455 13.588280 12.908589 11.685586 11.783581 12.386246 12.525862 2.509081 3.089756 2.579308 3.130396 0.000000 13.537480 5.117157 11.944396 13.420103 15.796916 14.508289 15.517139 14.021130 2.798014 2.178061 4.240049 1.108903 12.069008 5.144137 2.182737 6.441983 11.044893 7.392007 9.722021 7.168424 8.720596 16.653468 16.098843 14.415029 14.534330 15.791279 16.129137 2.582912 3.118103 2.530260 3.091377 4.431635 0.000000 12.904335 5.221369 10.832737 12.506716 14.840416 13.487313 14.715895 13.251228 2.798976 2.178772 4.242198 1.109348 11.107407 4.681069 2.181898 6.015377 10.224496 6.683253 8.861281 7.062404 8.044981 15.672336 15.110451 13.291826 13.508180 15.038607 15.379374 3.140351 2.567333 3.093974 2.535877 4.770084 1.774662 0.000000 8.898756 3.238891 7.251398 8.658188 11.011143 9.774920 10.797588 9.300263 2.644749 3.036419 2.232384 4.231572 7.301603 1.101795 5.172989 2.131531 6.271306 2.611930 4.920075 3.526743 3.992679 11.925563 11.222756 9.646103 9.957742 11.209071 11.378228 3.707304 2.511752 3.685589 2.470588 3.032745 4.964551 4.139599 0.000000 13.307894 6.593792 11.663196 13.124249 15.471722 14.140278 15.164989 13.734323 4.279919 2.840330 5.322372 2.198447 11.820359 5.831008 1.106343 6.883733 10.895779 7.609343 9.654073 7.620321 8.796269 16.221869 15.937053 14.154048 13.979254 15.270172 15.878938 4.472567 4.810350 2.617601 3.151667 5.196852 2.550062 3.108543 5.614176 0.000000 12.661614 6.675538 10.516633 12.185070 14.489877 13.086243 14.341353 12.944799 4.280509 2.841812 5.324709 2.198263 10.832645 5.425431 1.106415 6.485277 10.060131 6.920238 8.783191 7.521646 8.124673 15.208931 14.933698 13.003072 12.904736 14.488215 15.114324 4.817541 4.470277 3.170502 2.607317 5.491122 3.108843 2.547041 4.896152 1.785614 0.000000 14.291286 7.254787 12.199837 13.876060 16.196536 14.799862 16.038865 14.618198 4.772634 3.537607 6.096977 2.203562 12.509985 6.550424 1.105426 7.749564 11.691213 8.365807 10.385451 8.685777 9.636129 16.938937 16.603797 14.688184 14.651504 16.211636 16.782459 4.941251 4.928116 3.819312 3.811190 6.256594 2.529730 2.530021 6.092421 1.786943 1.786968 0.000000 2.147748 8.138224 3.374201 2.682747 4.871079 4.169034 4.212093 2.678642 9.045342 9.303218 7.801340 10.693078 2.211506 6.506575 11.213215 5.225956 1.094160 4.154954 2.166154 5.233092 2.780835 5.860253 5.192621 4.607064 4.632412 4.668859 4.685707 9.928489 9.159861 9.398823 8.557523 7.891598 11.457917 10.778547 6.760163 11.328800 10.639096 12.241344 0.000000 10.098315 0.992279 9.356511 10.356368 12.616520 11.612465 12.244419 10.731165 2.769516 4.234349 2.034204 5.290247 9.153835 2.605737 6.697513 3.330272 7.929536 4.460664 6.765714 3.682199 5.555872 13.641143 12.644651 11.494367 12.018989 12.781766 12.585049 2.992376 2.688331 4.688027 4.507530 2.864756 5.408828 5.241993 3.117186 7.031151 6.902598 7.486672 8.114285 0.000000 6.840931 4.886651 4.968398 6.383460 8.727637 7.474670 8.578503 7.110005 4.905858 5.109268 4.131343 6.312138 5.009271 2.615597 6.965564 2.185607 4.063016 1.101296 2.687749 3.547346 2.130380 9.631330 8.962125 7.358780 7.673557 9.011064 9.209569 5.945534 4.786574 5.568785 4.291859 4.660355 7.152326 6.208903 2.300985 7.343024 6.423319 7.907805 4.699150 4.705620 0.000000 5.051773 7.134300 2.519579 4.062284 6.355580 5.041557 6.373052 5.006215 7.359888 7.462793 6.506379 8.621908 2.639345 4.998468 9.083615 4.182885 2.125027 2.720141 1.100378 5.086292 2.192300 7.222505 6.631881 4.918120 5.251655 6.836704 7.104094 8.395562 7.223826 7.842575 6.553057 6.911628 9.524733 8.494870 4.754586 9.429207 8.382845 10.004196 3.116417 6.921012 2.458292 0.000000 6.568313 3.712956 7.164771 7.421475 9.620215 8.855344 8.930748 7.429420 5.391691 6.171639 3.873641 7.669000 6.504454 3.283243 8.629645 2.171067 5.060890 2.846367 4.334113 1.106102 2.955457 10.652297 9.749659 9.034022 9.297528 9.378303 9.173240 5.942909 5.728937 6.168930 5.944680 3.855704 8.074171 7.899847 4.182384 8.670208 8.508483 9.663866 4.829859 3.939321 3.873616 5.068197 0.000000 8.089661 2.592740 8.419155 8.883457 11.158088 10.298604 10.461125 8.947651 4.143018 4.907511 2.620432 6.405861 7.875791 2.671604 7.388612 2.179490 6.447797 3.497447 5.545813 1.099270 4.100918 12.155230 11.364243 10.481963 10.625758 10.814408 10.765883 4.531105 4.742855 4.735927 4.919853 2.271786 6.672553 6.800329 3.765932 7.319101 7.437789 8.415511 6.306695 3.220411 4.358171 6.118015 1.775698 0.000000 6.636763 4.221266 7.224555 7.503405 9.775555 8.932035 9.001674 7.505081 5.250008 5.614734 3.816939 7.159713 6.577506 3.252657 7.866116 2.173999 5.141672 2.890083 4.404428 1.106602 3.030359 10.725313 10.099078 9.240707 9.176968 9.250576 9.365063 5.853851 5.831104 5.368393 5.314518 3.423102 7.624530 7.585908 4.166835 7.734316 7.698076 8.953914 4.919834 4.720546 3.904162 5.123865 1.779962 1.797506 0.000000 4.511552 5.645350 4.938056 5.119003 7.398574 6.550563 6.761468 5.231807 6.658543 7.042524 5.323209 8.506429 4.192550 4.154564 9.179983 2.796768 2.727366 2.150314 2.180694 2.682055 1.098189 8.388986 7.654713 6.806685 6.918773 7.160045 7.163700 7.471718 6.882460 7.096277 6.447825 5.371176 9.165163 8.671635 4.644596 9.260478 8.771272 10.234177 2.560013 5.732656 3.110148 3.144516 2.417696 3.768029 2.513857 0.000000 0.6871361 0.0674963 0.0634157 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= 243 243 243 243 243 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78331 LenC2= 11119 LenP2D= 34248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.25D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.414028473729 -941.330647074931 0.083381398798 -941.774615430961 -0.443968356029 -941.780770258849 -0.006154827889 -941.887413664558 -0.106643405709 -941.959159908462 -0.071746243903 -941.960315973834 -0.001156065372 -941.960448948624 -0.000132974790 -941.960480649501 -0.000031700877 -941.960454103041 0.000026546460 -941.960451693182 0.000002409858 -941.960454857466 -0.000003164284 -941.960454865349 -0.000000007883 -941.960454918284 -0.000000052935 -941.960454920913 -0.000000002629 -941.960454921148 -0.000000000235 -941.960454921186 -0.000000000038 -941.960454921188 -0.000000000003 -941.960454921 18 9.386338814941e+02 -5.241775036570e+03 1.838218498217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755197. IVT= 226122 IEndB= 226122 NGot= 2818572288 MDV= 2242706752 LenX= 2242706752 LenY= 2242638711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.71677910e-01 5.36613931e-01 -4.73879736e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036605946 -0.023517761 0.023864602 0.006624464 -0.034974459 -0.000206446 -0.012053506 0.036870220 -0.043654837 -0.000864732 -0.004931465 0.004031064 -0.015494155 -0.002851619 -0.004583293 -0.006646221 0.017379618 -0.015389112 -0.006966739 -0.004170380 -0.006212868 -0.016947506 0.015964148 -0.011710386 0.007057720 0.008633529 0.003106419 -0.005111980 -0.000246369 0.002644609 -0.003455417 0.023366581 0.003804289 0.002064766 -0.006598238 -0.004811784 0.019933525 -0.032217008 0.041293688 0.017069017 0.001548086 -0.002340686 -0.000610408 0.002268127 0.001169067 -0.017641955 0.001570315 0.009292463 -0.025008753 0.000420604 0.010668571 0.027812633 -0.004724191 -0.011012744 0.033453228 -0.006669687 -0.004291427 0.002327155 -0.000576636 0.001839709 -0.024101443 0.004487617 0.009881865 -0.004749115 0.003304851 -0.001374233 -0.000757885 -0.002862238 -0.004290463 0.002845393 0.003194098 -0.003243564 -0.003794752 0.008748292 0.000348235 -0.002536126 0.001447184 0.007428007 0.000077608 -0.004828735 0.006681447 0.004945205 -0.005728839 0.002032804 -0.003078038 0.002305679 -0.009215993 -0.000893053 -0.001890120 0.008520666 -0.007626949 0.003112242 0.000107862 -0.001225907 -0.004815228 0.005388673 0.007407674 -0.004291411 -0.000773440 0.001029362 0.001928082 -0.008232271 -0.000672093 0.003261282 -0.007820398 -0.000138133 -0.001310164 0.007405940 -0.006176101 0.004471664 0.000475092 0.004695169 0.005750989 0.000487230 -0.002743856 -0.006929291 0.006413500 0.000545691 0.003005498 -0.016739117 0.000660609 0.002241019 -0.007326535 -0.002208665 0.003153432 -0.007200231 -0.006138399 -0.003309304 0.001781491 0.006777330 -0.002122430 -0.000336870 -0.004303943 0.003798979 0.004497040 0.000013334 -0.002666562 0.007602364 0.043654837 0.011676888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.987088459243 -941.987163261144 -0.000074801901 -941.987160111629 0.000003149516 -941.987052150097 0.000107961531 -941.987052239693 -0.000000089595 -941.987052411454 -0.000000171762 -941.987052439670 -0.000000028215 -941.987052466795 -0.000000027125 -941.987052468879 -0.000000002084 -941.987052469021 -0.000000000142 -941.987052469056 -0.000000000035 -941.987052469053 0.000000000003 -941.987052469 12 9.372403972835e+02 -5.181898013160e+03 1.809237508927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755197. IVT= 226122 IEndB= 226122 NGot= 2818572288 MDV= 2242706752 LenX= 2242706752 LenY= 2242638711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758203 -18.754734 -18.742123 -14.051582 -10.017146 -10.008804 -9.955173 -9.943501 -9.928735 -9.920562 -9.920191 -9.919299 -9.918627 -9.915599 -9.911749 -9.905054 -9.895662 -9.894660 -9.893407 -9.891689 -9.882525 -0.969882 -0.948130 -0.921093 -0.867568 -0.764435 -0.741034 -0.732627 -0.722903 -0.688289 -0.669664 -0.658792 -0.634418 -0.616131 -0.597449 -0.566727 -0.558907 -0.537694 -0.519476 -0.506695 -0.492067 -0.464824 -0.457486 -0.445763 -0.439358 -0.426876 -0.421447 -0.413392 -0.400865 -0.395245 -0.391179 -0.379917 -0.377835 -0.375423 -0.370920 -0.365437 -0.355184 -0.354182 -0.352047 -0.351404 -0.335939 -0.331708 -0.327948 -0.326450 -0.320106 -0.313961 -0.307241 -0.303652 -0.299591 -0.296868 -0.289049 -0.280825 -0.273405 -0.252889 -0.233409 -0.220652 -0.219914 -0.209127 -0.194580 -0.111220 -0.059412 -0.025731 0.020361 0.048896 0.058901 0.069629 0.074407 0.083431 0.086735 0.089319 0.098286 0.100364 0.111876 0.116633 0.117367 0.120067 0.123543 0.131331 0.133969 0.138280 0.146060 0.152572 0.153635 0.154705 0.159768 0.166121 0.171065 0.173600 0.179194 0.181762 0.185466 0.191065 0.192862 0.197684 0.200490 0.204222 0.210867 0.215025 0.224860 0.231938 0.235099 0.240568 0.244515 0.248819 0.258755 0.262488 0.268869 0.271036 0.274052 0.276641 0.279225 0.285175 0.294228 0.296026 0.307813 0.309381 0.314438 0.317111 0.319571 0.329479 0.335495 0.336085 0.341917 0.344503 0.350207 0.355844 0.362292 0.364210 0.374840 0.383623 0.385911 0.395288 0.397322 0.405600 0.408061 0.418260 0.425567 0.434810 0.441310 0.449889 0.456033 0.463349 0.470706 0.476592 0.479802 0.488627 0.493607 0.501121 0.509686 0.518515 0.530764 0.534081 0.548395 0.561171 0.590870 0.601427 0.621618 0.628476 0.648861 0.654984 0.658300 0.676633 0.708097 0.717819 0.729165 0.766386 0.781250 0.790490 0.805920 0.825140 0.853081 0.855573 0.864806 0.877361 0.882775 0.898333 0.906431 0.908894 0.922745 0.932560 0.943199 0.957821 0.962758 0.978333 0.995287 1.009037 1.018379 1.025162 1.032550 1.039905 1.052552 1.058661 1.075743 1.077821 1.087345 1.091727 1.100150 1.113021 1.127293 1.140083 1.174009 1.178738 1.198247 1.205604 1.213198 1.242338 1.283464 1.303535 1.330443 1.361663 1.375998 1.392186 1.394858 1.427374 1.460773 1.470174 1.679460 1.694820 1.707502 22.328807 22.404479 22.443477 22.487829 22.503340 22.525718 22.570756 22.586019 22.596207 22.626622 22.633513 22.646760 22.660721 22.676837 22.715634 22.767688 22.779324 31.498313 41.509465 41.542437 41.557016 29.118527 29.117047 29.117483 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13252 0.85918 0.97437 0.85914 1.24585 1.06789 1.06579 0.37554 0.31250 0.34708 1.13241 0.85941 0.94983 0.91578 1.33440 1.05424 1.03067 0.54087 0.37013 0.24467 1.13253 0.85918 0.97306 0.86613 1.31559 1.03384 1.02255 0.46340 0.28069 0.32359 1.15930 0.83090 0.83101 0.72062 0.96944 1.02509 1.06461 0.12242 0.20924 0.29662 1.17426 0.81428 0.72267 0.63543 0.89423 0.88847 0.88716 0.13798 0.15073 0.13900 1.17433 0.81425 0.73607 0.62509 0.78827 0.88895 0.95293 0.04661 0.11175 0.22200 1.17424 0.81419 0.72497 0.65598 0.85766 0.92933 0.90056 0.11613 0.20444 0.14431 1.17462 0.81410 0.79611 0.25773 0.91170 0.78591 0.76076 0.05153 0.11262 0.13559 1.17430 0.81414 0.72394 0.64172 0.89051 0.87704 0.89248 0.15571 0.09950 0.16704 1.17431 0.81427 0.72484 0.60977 0.89093 0.86620 0.89561 0.13861 0.07886 0.16437 1.17446 0.81399 0.73886 0.59338 0.89302 0.73377 0.91471 0.07887 0.03728 0.19541 1.17431 0.81429 0.72439 0.60917 0.88484 0.86744 0.89739 0.14667 0.06644 0.16083 1.17456 0.81402 0.79219 0.25527 0.86188 0.83193 0.78524 0.04789 0.07861 0.12575 1.17445 0.81394 0.75251 0.55927 0.91002 0.85502 0.81318 0.01275 0.20203 0.24085 1.17426 0.81436 0.72463 0.68626 0.91741 0.87835 0.90422 0.22906 0.15930 0.20754 1.17446 0.81391 0.76022 0.39446 0.92445 0.83904 0.79812 -0.06508 -0.08796 0.03093 1.17435 0.81399 0.75333 0.56128 0.90562 0.87985 0.83847 0.01242 0.18929 0.21769 1.17445 0.81390 0.75930 0.57106 0.92849 0.85326 0.80679 0.03763 0.17279 0.20270 1.17447 0.81393 0.76381 0.53871 0.93332 0.85731 0.79358 -0.00327 0.11906 0.16092 1.17417 0.81428 0.72093 0.75164 0.95012 0.89028 0.90009 0.27849 0.17839 0.19295 1.17440 0.81399 0.75655 0.52974 0.92374 0.86549 0.82090 0.00661 0.14284 0.18502 0.51314 0.25364 0.51366 0.25077 0.51099 0.22177 0.51273 0.24492 0.50677 0.24474 0.50912 0.23132 0.51127 0.26369 0.51241 0.30583 0.51279 0.29355 0.51470 0.27765 0.51589 0.25901 0.51394 0.28832 0.51399 0.29096 0.51436 0.26110 0.51072 0.27781 0.51076 0.27889 0.51122 0.27104 0.50338 0.20087 0.48909 0.18213 0.51461 0.25895 0.50950 0.23271 0.50713 0.25957 0.51043 0.20529 0.50716 0.26395 0.51544 0.23529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.239854 -0.432397 -0.270556 -0.229242 -0.444192 -0.360254 -0.521816 0.199348 -0.436380 -0.357764 -0.173754 -0.345759 0.232656 -0.334031 -0.695398 0.417445 -0.346282 -0.320375 -0.151830 -0.851337 -0.219264 0.233228 0.235567 0.267237 0.242354 0.248497 0.259563 0.225045 0.181759 0.193657 0.207646 0.225104 0.197744 0.195046 0.224538 0.211467 0.210350 0.217734 0.295742 0.328779 0.226439 0.257799 0.233295 0.284277 0.228895 0.249275 0.00000 -3.46725650e-01 4.94518181e-01 -2.49805537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8813 1.2569 -0.6349 1.6612 -91.2745 -138.2454 -127.8503 4.4160 -1.9782 5.3703 27.8489 -19.1220 -8.7269 4.4160 -1.9782 5.3703 -357.8501 4.7568 -24.6356 -27.9410 86.5874 -34.0311 12.2298 -9.5656 -11.3835 -22.3079 -17002.6538 -1816.2961 -516.9872 -262.5354 -129.3055 -271.8681 135.4933 -150.0810 125.9909 -3815.6781 -3310.0745 -379.0522 166.2030 -83.0788 -173.2070 0 -941.9870525 5.672E-9 2.993E-5 20.7049785,-14.2167151,-6.4882635,3.2832003,-1.4707182,3.9927217 C01 [X(C17H25N1O3)] -0.3467256 0.4945182 -0.2498055 @ 0.000006390 -0.000022482 0.000035079 0.000043303 -0.000083357 0.000009404 0.000003673 0.000075469 -0.000065645 -0.000012934 0.000023855 0.000000063 -0.000019609 -0.000099231 -0.000005641 0.000032794 0.000055929 0.000024281 0.000015616 0.000088638 0.000014842 -0.000017013 0.000051232 -0.000067500 -0.000018947 -0.000047285 0.000063563 -0.000011916 0.000008390 -0.000006665 -0.000005894 0.000085684 -0.000020430 -0.000000970 -0.000013790 -0.000002680 -0.000000848 -0.000116676 0.000090485 0.000019901 0.000043886 0.000101072 -0.000010474 -0.000007836 -0.000016869 0.000011639 -0.000024518 -0.000026939 -0.000017191 0.000022766 -0.000022743 0.000019161 -0.000002895 0.000004282 0.000045464 -0.000028392 -0.000035264 -0.000053516 0.000030816 0.000002282 -0.000039697 0.000009922 -0.000012331 0.000006699 0.000016193 0.000005515 0.000002574 0.000011843 0.000003614 -0.000004134 -0.000005622 -0.000015226 -0.000001044 -0.000013856 -0.000022288 -0.000013088 -0.000028206 0.000002884 0.000001042 -0.000011193 -0.000007960 -0.000007264 0.000006222 0.000002361 -0.000001594 -0.000008237 -0.000015890 -0.000001088 0.000001222 -0.000003989 -0.000000936 -0.000017275 -0.000004152 0.000015683 -0.000009168 -0.000006191 -0.000002339 -0.000003599 0.000001722 0.000008538 -0.000000673 -0.000001672 -0.000023229 -0.000005019 -0.000038357 0.000009984 0.000000411 0.000001424 0.000000008 -0.000008641 -0.000005623 0.000007427 0.000005110 -0.000002287 0.000001188 0.000002110 0.000002424 -0.000005107 -0.000004237 -0.000019539 -0.000000511 0.000009709 0.000015465 -0.000006357 0.000008397 0.000011401 0.000016608 -0.000006298 -0.000001133 0.000005391 0.000007617 0.000007571 0.000003487 -0.000007279 -0.000002693 -0.000000868 0.000010344 0.000029975 266.18679999999983 AuxInfo=1/0/N:15,20,12,10,21,19,5,18,9,17,7,6,14,16,11,13,8,4,2,3,1/CRV:5.3,6.3,8.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:46O1OO1NCCCC3CCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;;s9;s2s9;s10;s3s4;s11;s12;s14;s13;s16;s17;s16;s18s19;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s15;s17;s2;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000005652 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:15,20,12,10,21,19,5,18,9,17,7,6,14,16,11,13,8,4,2,3,1/CRV:5.3,6.3,8.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:46O1OO1NCCCC3CCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;;s9;s2s9;s10;s3s4;s11;s12;s14;s13;s16;s17;s16;s18s19;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s15;s17;s2;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21898.inp" -scrdir="/scratch/" chk=000005652-Freq.chk nprocshared=8 mem=31GB #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 000005652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000575 0.000103 0.082786 0.025480 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.497434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.4330633164 260 604 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:15,20,12,10,21,19,5,18,9,17,7,6,14,16,11,13,8,4,2,3,1/CRV:5.3,6.3,8.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:46O1OO1NCCCC3CCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;;s9;s2s9;s10;s3s4;s11;s12;s14;s13;s16;s17;s16;s18s19;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s15;s17;s2;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.092178 0.000000 4.341128 9.600536 0.000000 2.397008 10.500492 2.317784 0.000000 3.647279 12.796411 4.205353 2.392746 0.000000 3.631358 11.807802 2.735044 1.492368 1.548924 0.000000 2.489326 12.324860 4.646468 2.381375 1.545909 2.437110 0.000000 1.258243 10.798184 3.678696 1.420896 2.439401 2.414864 1.534119 0.000000 11.127452 2.494829 9.868218 11.159806 13.531116 12.340790 13.197069 11.674898 0.000000 11.373936 3.882048 9.898735 11.287327 13.671773 12.406809 13.356061 11.860369 1.547070 0.000000 9.831821 1.496662 9.019545 10.076269 12.438691 11.342325 12.000663 10.467970 1.541794 2.586696 0.000000 12.783095 5.060285 10.995285 12.542759 14.907735 13.583870 14.679445 13.202448 2.574896 1.545812 3.961508 0.000000 3.095034 9.324619 1.273041 1.432726 3.736725 2.508762 3.793333 2.584788 9.845727 9.956874 8.833621 11.176760 0.000000 8.598104 2.485964 7.515442 8.657854 11.024897 9.884479 10.664312 9.139498 2.547969 3.163075 1.516696 4.567753 7.377620 0.000000 13.252468 6.408539 11.320733 12.917161 15.255959 13.886267 15.046267 13.614140 3.955250 2.574143 5.160754 1.543966 11.566486 5.568496 0.000000 7.280216 3.178739 6.632523 7.518975 9.877156 8.821070 9.421479 7.889064 3.865399 4.388290 2.579629 5.851441 6.318716 1.379053 6.722571 0.000000 2.932707 8.030478 2.428209 2.493604 4.859590 3.854664 4.527322 3.047136 8.710451 8.904581 7.589392 10.217694 1.473899 6.189908 10.699545 5.026521 0.000000 6.288896 4.509501 5.183533 6.216140 8.584560 7.455755 8.251889 6.736578 4.960690 5.288706 3.887789 6.648187 4.947057 2.441779 7.362207 1.462930 3.753455 0.000000 4.241457 6.892021 2.876103 3.752311 6.122702 4.976125 5.892863 4.423583 7.409960 7.601103 6.366322 8.885883 2.467677 4.918170 9.406411 3.859088 1.377307 2.481307 0.000000 7.071490 3.277062 7.340278 7.791122 10.078456 9.202142 9.409351 7.888526 4.591697 5.217445 3.084965 6.743565 6.778859 2.541653 7.632514 1.518784 5.350559 2.570180 4.464577 0.000000 4.909267 5.580854 4.321502 4.987216 7.345959 6.313256 6.921474 5.395798 6.283434 6.589645 5.103820 7.976343 3.829042 3.743892 8.614679 2.533619 2.493820 1.380805 1.445734 3.018979 0.000000 4.566417 13.811422 4.939407 3.325934 1.101922 2.209062 2.223346 3.378748 14.459804 14.531378 13.400235 15.737972 4.624085 11.973017 16.013843 10.844576 5.818780 9.532249 7.056857 11.070683 8.312557 0.000000 4.033602 12.891402 4.552776 2.896142 1.104255 2.187338 2.186074 2.940437 13.748708 13.998398 12.643693 15.232294 4.118790 11.239695 15.672285 10.102321 5.185145 8.823181 6.407611 10.301031 7.604383 1.785002 0.000000 4.410337 11.776445 2.496724 2.131126 2.237372 1.100552 3.376705 3.262441 12.260622 12.365458 11.335696 13.477478 2.680004 9.851582 13.816264 8.875621 4.102558 7.466320 5.039923 9.392493 6.434380 2.808250 2.430615 0.000000 4.176260 12.167579 2.916287 2.131627 2.220504 1.106360 2.968150 3.018683 12.510819 12.439670 11.575900 13.574438 2.900635 10.110265 13.753930 9.091018 4.249852 7.714032 5.276245 9.527578 6.627471 2.445197 3.083028 1.779257 0.000000 2.911491 12.792475 5.131283 2.974211 2.213565 2.953082 1.107454 2.150902 13.564801 13.619508 12.379511 14.941728 4.312755 11.060347 15.212973 9.815295 5.010190 8.671664 6.352202 9.769935 7.347005 2.459906 3.082550 4.009203 3.093882 0.000000 2.738452 12.667081 5.531039 3.245165 2.241693 3.386770 1.101463 2.172226 13.718742 13.970860 12.457425 15.333991 4.604023 11.173481 15.773187 9.890618 5.161580 8.799996 6.532709 9.749870 7.443603 2.827763 2.443547 4.195162 4.027108 1.779678 0.000000 11.975907 2.604834 10.911626 12.130214 14.497674 13.345296 14.113722 12.584058 1.106774 2.182685 2.153522 2.815453 10.841789 3.473005 4.252271 4.704028 9.659977 5.914560 8.388168 5.183467 7.197030 15.443927 14.696525 13.279792 13.539782 14.485079 14.592432 0.000000 11.279917 2.818917 9.699229 11.132295 13.469664 12.247023 13.250659 11.743261 1.111582 2.185850 2.178435 2.802345 9.779948 2.762722 4.243671 4.124611 8.731949 5.022341 7.394127 5.062161 6.384589 14.400919 13.626293 12.068548 12.451254 13.684420 13.782573 1.781376 0.000000 11.396606 4.117487 10.256652 11.487585 13.877839 12.657840 13.452646 11.959323 2.181052 1.110023 2.819884 2.180007 10.214584 3.541023 2.804423 4.571236 9.098657 5.577289 7.863895 5.136991 6.777329 14.727987 14.258894 12.710327 12.658370 13.647673 14.051318 2.526126 3.099837 0.000000 10.636297 4.257836 8.935926 10.404721 12.777335 11.471634 12.518662 11.045695 2.192418 1.109105 2.832125 2.177736 9.057121 2.833105 2.793012 3.951617 8.082749 4.598957 6.770969 4.992224 5.883834 13.606797 13.132923 11.419735 11.462236 12.766643 13.183525 3.103476 2.557403 1.774048 0.000000 9.835967 2.037526 9.384157 10.275054 12.640585 11.590745 12.084649 10.556464 2.172262 2.801326 1.106376 4.242257 9.097219 2.171917 5.268651 2.853510 7.791002 4.245178 6.651681 2.927993 5.318455 13.588281 12.908588 11.685586 11.783582 12.386246 12.525863 2.509081 3.089755 2.579308 3.130397 0.000000 13.537480 5.117157 11.944396 13.420104 15.796916 14.508289 15.517138 14.021129 2.798014 2.178061 4.240049 1.108903 12.069009 5.144137 2.182736 6.441983 11.044893 7.392007 9.722020 7.168424 8.720596 16.653468 16.098842 14.415029 14.534331 15.791279 16.129137 2.582912 3.118103 2.530260 3.091376 4.431634 0.000000 12.904335 5.221369 10.832738 12.506717 14.840416 13.487314 14.715895 13.251228 2.798977 2.178773 4.242198 1.109348 11.107407 4.681070 2.181897 6.015378 10.224497 6.683253 8.861282 7.062405 8.044981 15.672337 15.110451 13.291826 13.508181 15.038608 15.379375 3.140351 2.567333 3.093974 2.535878 4.770084 1.774661 0.000000 8.898757 3.238890 7.251398 8.658188 11.011143 9.774920 10.797588 9.300262 2.644749 3.036419 2.232384 4.231571 7.301604 1.101795 5.172989 2.131531 6.271306 2.611930 4.920075 3.526744 3.992679 11.925563 11.222755 9.646103 9.957742 11.209071 11.378228 3.707304 2.511752 3.685588 2.470588 3.032744 4.964551 4.139600 0.000000 13.307894 6.593792 11.663196 13.124249 15.471722 14.140279 15.164989 13.734323 4.279920 2.840330 5.322372 2.198447 11.820360 5.831008 1.106343 6.883733 10.895780 7.609343 9.654073 7.620321 8.796269 16.221869 15.937053 14.154047 13.979254 15.270172 15.878939 4.472567 4.810350 2.617601 3.151667 5.196851 2.550062 3.108543 5.614176 0.000000 12.661615 6.675538 10.516633 12.185071 14.489877 13.086244 14.341353 12.944799 4.280509 2.841813 5.324709 2.198263 10.832646 5.425431 1.106415 6.485278 10.060132 6.920239 8.783191 7.521647 8.124673 15.208931 14.933698 13.003072 12.904737 14.488215 15.114325 4.817541 4.470277 3.170503 2.607317 5.491122 3.108843 2.547041 4.896152 1.785615 0.000000 14.291286 7.254786 12.199837 13.876061 16.196536 14.799863 16.038865 14.618197 4.772634 3.537607 6.096976 2.203562 12.509985 6.550424 1.105426 7.749564 11.691213 8.365807 10.385451 8.685777 9.636128 16.938936 16.603797 14.688184 14.651504 16.211636 16.782459 4.941251 4.928116 3.819312 3.811189 6.256594 2.529730 2.530020 6.092421 1.786943 1.786968 0.000000 2.147748 8.138224 3.374201 2.682746 4.871078 4.169034 4.212093 2.678641 9.045343 9.303218 7.801341 10.693078 2.211507 6.506575 11.213215 5.225956 1.094160 4.154955 2.166155 5.233093 2.780835 5.860252 5.192620 4.607064 4.632412 4.668858 4.685706 9.928490 9.159862 9.398823 8.557524 7.891599 11.457917 10.778548 6.760164 11.328800 10.639097 12.241344 0.000000 10.098316 0.992279 9.356511 10.356368 12.616520 11.612465 12.244419 10.731165 2.769515 4.234350 2.034204 5.290247 9.153835 2.605738 6.697513 3.330272 7.929536 4.460664 6.765714 3.682199 5.555872 13.641143 12.644650 11.494367 12.018989 12.781766 12.585049 2.992376 2.688331 4.688027 4.507530 2.864755 5.408827 5.241993 3.117186 7.031151 6.902598 7.486671 8.114286 0.000000 6.840931 4.886650 4.968398 6.383461 8.727637 7.474670 8.578503 7.110005 4.905857 5.109268 4.131343 6.312137 5.009272 2.615596 6.965564 2.185607 4.063017 1.101296 2.687750 3.547347 2.130381 9.631330 8.962126 7.358780 7.673558 9.011065 9.209570 5.945534 4.786574 5.568784 4.291858 4.660355 7.152326 6.208903 2.300985 7.343024 6.423319 7.907805 4.699151 4.705620 0.000000 5.051773 7.134299 2.519579 4.062285 6.355581 5.041557 6.373052 5.006215 7.359888 7.462793 6.506379 8.621907 2.639346 4.998467 9.083615 4.182884 2.125027 2.720141 1.100377 5.086292 2.192300 7.222506 6.631881 4.918120 5.251656 6.836704 7.104094 8.395562 7.223826 7.842575 6.553057 6.911628 9.524733 8.494870 4.754585 9.429207 8.382845 10.004195 3.116417 6.921011 2.458292 0.000000 6.568313 3.712956 7.164770 7.421475 9.620215 8.855344 8.930748 7.429420 5.391691 6.171639 3.873641 7.668999 6.504455 3.283243 8.629645 2.171066 5.060890 2.846366 4.334113 1.106102 2.955457 10.652297 9.749659 9.034021 9.297528 9.378303 9.173240 5.942909 5.728936 6.168929 5.944680 3.855704 8.074171 7.899847 4.182384 8.670208 8.508483 9.663866 4.829859 3.939322 3.873616 5.068196 0.000000 8.089661 2.592740 8.419155 8.883457 11.158087 10.298604 10.461125 8.947651 4.143018 4.907511 2.620433 6.405861 7.875792 2.671604 7.388612 2.179490 6.447797 3.497446 5.545813 1.099269 4.100918 12.155230 11.364243 10.481963 10.625758 10.814408 10.765883 4.531106 4.742855 4.735927 4.919853 2.271787 6.672553 6.800329 3.765932 7.319101 7.437789 8.415511 6.306696 3.220412 4.358171 6.118015 1.775698 0.000000 6.636763 4.221265 7.224555 7.503406 9.775555 8.932036 9.001675 7.505081 5.250007 5.614733 3.816939 7.159713 6.577507 3.252657 7.866116 2.173999 5.141672 2.890082 4.404428 1.106601 3.030359 10.725314 10.099078 9.240707 9.176968 9.250577 9.365064 5.853851 5.831104 5.368393 5.314518 3.423102 7.624530 7.585908 4.166834 7.734316 7.698077 8.953913 4.919835 4.720546 3.904162 5.123865 1.779962 1.797505 0.000000 4.511553 5.645349 4.938056 5.119003 7.398574 6.550563 6.761468 5.231807 6.658543 7.042524 5.323210 8.506428 4.192551 4.154564 9.179983 2.796768 2.727367 2.150313 2.180695 2.682054 1.098189 8.388986 7.654713 6.806685 6.918774 7.160045 7.163700 7.471718 6.882460 7.096276 6.447825 5.371177 9.165163 8.671635 4.644596 9.260477 8.771273 10.234176 2.560013 5.732656 3.110148 3.144516 2.417696 3.768028 2.513857 0.000000 C17H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:15,20,12,10,21,19,5,18,9,17,7,6,14,16,11,13,8,4,2,3,1/CRV:5.3,6.3,8.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:46O1OO1NCCCC3CCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;;s9;s2s9;s10;s3s4;s11;s12;s14;s13;s16;s17;s16;s18s19;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s15;s17;s2;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6871361 0.0674963 0.0634157 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78331 LenC2= 11119 LenP2D= 34248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.25D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.470955680601 -941.618371909400 -0.147416228799 -941.728731281283 -0.110359371884 -941.020815651858 0.707915629425 -941.940854711717 -0.920039059859 -941.976055244929 -0.035200533212 -941.985024660230 -0.008969415301 -941.986951339082 -0.001926678852 -941.987003324634 -0.000051985552 -941.987014413711 -0.000011089076 -941.986961260531 0.000053153180 -941.986960298498 0.000000962033 -941.986961619681 -0.000001321183 -941.986961633945 -0.000000014264 -941.986961663790 -0.000000029845 -941.986961665929 -0.000000002139 -941.986961666139 -0.000000000210 -941.986961666141 -0.000000000002 -941.986961666182 -0.000000000040 -941.986961666 19 9.372407229167e+02 -5.181898604296e+03 1.809237856396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754593. IVT= 225518 IEndB= 225518 NGot= 4160749568 MDV= 3584884636 LenX= 3584884636 LenY= 3584816595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542696. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.96D+03 4.16D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 6.76D+02 5.40D+00. 138 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.64D+00 9.84D-02. 138 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.48D-04 1.34D-03. 72 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.01D-08 1.62D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.29D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 9.50D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.320 -22.606 187.645 -17.487 -17.029 141.598 877.392 -62.891 349.182 -53.828 -59.586 247.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2377S 2017-04-14T02:07:42.000+02:00 -18.75820 -18.75473 -18.74212 -14.05157 -10.01714 -10.00880 -9.95517 -9.94350 -9.92872 -9.92056 -9.92019 -9.91930 -9.91863 -9.91560 -9.91174 -9.90505 -9.89566 -9.89465 -9.89340 -9.89168 -9.88252 -0.96988 -0.94813 -0.92109 -0.86757 -0.76443 -0.74103 -0.73262 -0.72290 -0.68829 -0.66966 -0.65879 -0.63441 -0.61613 -0.59745 -0.56673 -0.55891 -0.53769 -0.51948 -0.50669 -0.49207 -0.46482 -0.45748 -0.44576 -0.43936 -0.42688 -0.42144 -0.41339 -0.40086 -0.39524 -0.39118 -0.37992 -0.37782 -0.37542 -0.37092 -0.36543 -0.35518 -0.35418 -0.35205 -0.35140 -0.33594 -0.33171 -0.32795 -0.32645 -0.32011 -0.31396 -0.30724 -0.30365 -0.29959 -0.29687 -0.28905 -0.28083 -0.27340 -0.25288 -0.23341 -0.22065 -0.21991 -0.20913 -0.19458 -0.11122 -0.05941 -0.02573 0.02038 0.04891 0.05890 0.06963 0.07441 0.08343 0.08674 0.08933 0.09829 0.10036 0.11189 0.11663 0.11737 0.12007 0.12355 0.13134 0.13398 0.13828 0.14607 0.15257 0.15364 0.15471 0.15977 0.16614 0.17107 0.17361 0.17920 0.18178 0.18548 0.19107 0.19287 0.19769 0.20050 0.20423 0.21087 0.21503 0.22486 0.23194 0.23511 0.24058 0.24453 0.24882 0.25877 0.26250 0.26888 0.27104 0.27407 0.27667 0.27925 0.28519 0.29426 0.29603 0.30782 0.30942 0.31447 0.31712 0.31958 0.32951 0.33551 0.33609 0.34192 0.34453 0.35021 0.35586 0.36231 0.36424 0.37484 0.38363 0.38591 0.39529 0.39733 0.40559 0.40808 0.41828 0.42558 0.43481 0.44133 0.44991 0.45604 0.46335 0.47069 0.47660 0.47981 0.48861 0.49360 0.50113 0.50969 0.51851 0.53075 0.53408 0.54839 0.56117 0.59082 0.60142 0.62162 0.62849 0.64888 0.65498 0.65831 0.67663 0.70810 0.71784 0.72917 0.76638 0.78126 0.79048 0.80591 0.82515 0.85307 0.85558 0.86480 0.87737 0.88278 0.89834 0.90644 0.90891 0.92275 0.93257 0.94320 0.95784 0.96277 0.97834 0.99530 1.00904 1.01839 1.02517 1.03257 1.03993 1.05255 1.05868 1.07574 1.07783 1.08734 1.09173 1.10015 1.11304 1.12729 1.14008 1.17401 1.17874 1.19824 1.20560 1.21320 1.24233 1.28347 1.30354 1.33044 1.36166 1.37600 1.39223 1.39489 1.42741 1.46078 1.47017 1.67945 1.69482 1.70749 22.32881 22.40448 22.44348 22.48783 22.50334 22.52572 22.57076 22.58602 22.59620 22.62662 22.63352 22.64675 22.66072 22.67684 22.71564 22.76769 22.77933 31.49832 41.50947 41.54244 41.55702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.239842 -0.432418 -0.270523 -0.229185 -0.444165 -0.360264 -0.521773 0.199264 -0.436369 -0.357568 -0.173688 -0.345959 0.232579 -0.334144 -0.695247 0.417613 -0.346216 -0.320336 -0.151786 -0.851428 -0.219303 0.233217 0.235566 0.267230 0.242364 0.248490 0.259559 0.225018 0.181723 0.193585 0.207618 0.225124 0.197782 0.195072 0.224574 0.211421 0.210312 0.217712 0.295663 0.328775 0.226391 0.257791 0.233303 0.284303 0.228885 0.249279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.239842 -0.103643 -0.270523 -0.229185 0.024617 0.149330 -0.013725 0.199264 -0.029628 0.043635 0.051436 0.046895 0.232579 -0.109570 -0.055802 0.417613 -0.050553 -0.093944 0.106006 -0.104937 0.029976 0.00000 -3.33012948e-01 5.42293790e-01 -1.49243966e-01 4.74320071e+02 -2.26055283e+01 1.87645463e+02 -1.74874568e+01 -1.70288570e+01 1.41598321e+02 -22.6285 -5.4268 -0.0014 -0.0007 -0.0002 2.4270 9.2625 21.7627 27.4147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.5974 21.7448 27.1308 38.0054 47.9707 59.1001 69.9938 102.1853 104.9266 109.1650 120.4832 147.1632 151.7718 158.2879 162.4296 187.4070 202.2953 226.1172 243.6342 246.0169 263.3113 274.1927 303.8849 307.9568 311.4045 352.5732 373.8278 402.9319 414.9459 480.5340 500.4918 509.6162 534.5598 544.6101 574.5868 625.0023 633.4934 665.5206 703.5805 731.3736 783.6967 789.3547 806.1239 839.6454 847.0691 869.7115 879.1484 882.8535 909.0792 920.7651 927.8116 936.9756 955.1128 990.3973 998.9228 1016.4321 1021.3083 1030.5063 1033.0625 1045.0908 1067.6935 1068.0364 1080.4255 1087.8105 1103.7091 1138.7449 1157.6959 1179.7705 1188.6367 1191.4477 1201.4338 1205.6448 1215.7080 1229.5288 1244.6167 1258.2569 1262.1374 1273.1849 1282.7567 1285.4324 1287.5756 1305.2942 1316.7308 1321.1913 1338.5120 1347.5756 1350.3683 1357.1965 1361.5221 1383.2620 1392.6281 1402.5134 1448.6180 1462.3106 1464.1292 1468.2138 1476.8203 1477.3249 1478.3627 1486.7995 1488.3471 1491.8453 1540.2472 1589.6004 1616.9814 1633.0040 1643.3899 2956.9513 2961.1108 2971.0346 2973.9090 2983.7009 2999.4720 3003.9465 3005.3455 3018.3192 3023.5880 3025.5083 3048.3554 3056.3837 3070.0723 3073.7188 3073.9550 3083.9234 3087.4156 3093.7113 3099.3703 3104.0690 3120.1289 3123.5039 3154.2692 3542.6504 4.8020 4.5951 4.7008 4.1775 3.8170 1.8327 2.7997 3.5056 3.6797 5.0298 3.3376 2.3998 2.4867 1.2316 2.4787 3.0401 2.7277 1.2031 2.7612 2.9293 1.8669 2.0723 3.2915 2.8745 3.3243 4.0110 7.4118 4.4272 3.1536 4.1539 3.5325 2.2652 2.4866 2.7112 4.7276 3.2433 3.4941 3.7962 4.9446 1.0785 1.4012 3.0391 1.7481 2.4114 2.1181 2.7648 1.4846 1.7282 1.8181 1.6012 1.9599 2.5590 1.1748 2.6011 3.5025 2.2472 2.4225 1.1114 1.7642 1.5119 2.4440 2.0056 2.5109 2.2010 1.7166 2.3284 1.4156 1.9692 1.7227 1.4348 1.5398 1.5004 1.9287 1.5335 1.5192 1.9304 1.3714 1.2549 1.3479 1.5909 1.0710 1.4926 1.3501 1.4097 1.4243 1.6905 1.5397 1.8863 1.3528 1.4962 1.2166 1.3680 1.0808 1.0727 1.0743 1.0713 1.0427 1.0897 1.0682 1.0651 1.0855 1.0851 10.4017 5.6648 5.2558 5.5418 11.2713 1.0632 1.0604 1.0601 1.0363 1.0396 1.0976 1.0666 1.0675 1.0848 1.0633 1.0996 1.0999 1.0969 1.1004 1.0962 1.0930 1.0902 1.0976 1.0969 1.0914 1.1027 1.0899 1.0953 1.0924 1.0663 0.0003 0.0013 0.0020 0.0036 0.0052 0.0038 0.0081 0.0216 0.0239 0.0353 0.0285 0.0306 0.0337 0.0182 0.0385 0.0629 0.0658 0.0362 0.0966 0.1045 0.0763 0.0918 0.1791 0.1606 0.1899 0.2938 0.6103 0.4235 0.3199 0.5651 0.5213 0.3466 0.4186 0.4738 0.9196 0.7464 0.8262 0.9906 1.4421 0.3399 0.5071 1.1157 0.6693 1.0016 0.8954 1.2322 0.6761 0.7936 0.8853 0.7998 0.9940 1.3237 0.6315 1.5033 2.0591 1.3679 1.4888 0.6954 1.1093 0.9729 1.6415 1.3479 1.7269 1.5346 1.2321 1.7790 1.1179 1.6149 1.4340 1.2000 1.3096 1.2850 1.6794 1.3659 1.3865 1.8007 1.2871 1.1985 1.3068 1.5488 1.0461 1.4983 1.3792 1.4498 1.5035 1.8087 1.6542 2.0471 1.4776 1.6867 1.3902 1.5854 1.3363 1.3514 1.3568 1.3606 1.3399 1.4013 1.3755 1.3872 1.4167 1.4228 14.5390 8.4335 8.0965 8.7071 17.9351 5.4773 5.4779 5.5134 5.4000 5.4526 5.8180 5.6707 5.6809 5.8228 5.7271 5.9305 6.0219 6.0370 6.1108 6.1017 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35.8774 18.9980 21.1613 7.1572 0.9069 31.6550 22.6537 3.6271 44.3136 7.6046 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.10 0.16 0.08 0.00 -0.09 0.03 -0.08 -0.15 0.03 0.01 0.00 0.02 0.04 0.06 0.03 0.00 -0.05 0.03 0.11 0.14 0.03 0.08 0.10 0.00 0.02 0.01 -0.08 -0.01 0.05 0.02 -0.03 -0.06 -0.12 0.07 0.12 0.02 -0.03 -0.06 0.01 -0.06 -0.09 -0.21 0.04 0.17 0.02 -0.05 -0.07 0.02 -0.03 -0.03 0.01 -0.07 -0.09 0.01 -0.06 -0.07 0.03 -0.03 -0.02 0.01 -0.05 -0.05 0.04 0.08 0.05 -0.02 -0.03 0.11 0.01 -0.08 -0.09 0.07 0.06 -0.12 0.07 0.20 0.12 0.01 0.11 0.22 0.03 0.05 0.03 0.03 0.04 0.01 -0.10 -0.03 0.04 -0.11 -0.05 0.03 -0.01 -0.06 -0.07 -0.08 0.11 0.14 -0.10 0.09 0.13 0.00 -0.08 -0.13 -0.24 0.01 0.16 -0.25 0.00 0.15 -0.24 0.09 0.22 0.02 0.01 0.03 0.11 0.02 -0.10 0.00 -0.09 -0.13 0.01 -0.09 -0.13 0.02 -0.04 0.02 0.03 -0.03 -0.03 0.05 0.00 -0.01 0.02 -0.03 0.00 0.05 0.08 0.17 -0.06 0.05 -0.09 -0.08 -0.03 -0.11 -0.03 -0.03 -0.02 -0.03 -0.16 -0.05 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