Gaussian 09 GINC-KIMIK2026 CBGUSER 000166371 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:14,16,17,10,8,6,4,3,5,7,9,11,13,12,15,2,1/E:(2,3)/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;;s12;s10;s1s2s13;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27711.inp" -scrdir="/scratch/" chk=000166371.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166371 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 11 15 15 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 14 32 33 34 35 13 16 17 36 15 37 38 39 40 41 42 43 44 45 46 47 1.4203 1.3708 1.2234 1.5314 1.5303 1.0971 1.0972 1.5302 1.097 1.0973 1.5309 1.0967 1.0966 1.5305 1.0967 1.0966 1.5314 1.0968 1.0965 1.5285 1.0969 1.0969 1.5239 1.0961 1.0969 1.5204 1.0961 1.0962 1.0962 1.0965 1.5365 1.5298 1.5309 1.0968 1.5138 1.0969 1.0971 1.0946 1.0947 1.0947 1.0957 1.0951 1.0948 1.095 1.0955 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 14 14 32 1 1 1 9 9 34 13 13 13 16 16 17 12 12 12 15 15 37 10 10 10 39 39 40 1 1 2 12 12 12 42 42 43 12 12 12 45 45 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 9 34 35 34 35 35 16 17 36 17 36 36 15 37 38 37 38 38 39 40 41 40 41 41 2 13 13 42 43 44 43 44 44 45 46 47 46 47 47 115.9215 113.4315 108.9062 109.0616 109.4203 109.061 106.7432 113.4356 109.1685 108.7777 109.3882 109.1085 106.7438 111.208 109.4342 109.5327 109.7534 109.6247 107.2002 111.2058 109.4095 109.5707 109.5308 109.8454 107.1902 111.2715 109.5713 109.2573 109.4266 110.0643 107.1581 111.3431 109.5308 109.6214 109.4568 109.6643 107.1289 112.2193 110.0289 108.6089 109.2235 109.0443 107.5999 111.4852 109.8384 109.8906 109.2382 109.0582 107.2288 109.9558 109.4502 109.5422 109.2244 109.8197 108.8283 110.031 111.444 108.1572 109.7555 108.6937 108.6933 113.1492 110.8585 110.265 109.2523 107.3024 105.6856 110.2659 111.0148 110.9968 108.0656 108.0862 108.3047 125.4233 109.405 125.1514 110.1815 111.0161 112.3082 107.5274 107.2629 108.3538 110.8051 110.2392 112.2646 107.6562 108.3219 107.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 15 15 15 11 11 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 16 16 16 17 17 17 36 36 36 13 13 13 17 17 17 36 36 36 13 13 13 16 16 16 36 36 36 12 12 37 37 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 9 34 35 2 13 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 32 33 14 32 33 14 32 33 1 34 35 1 34 35 1 34 35 39 40 41 39 40 41 39 40 41 15 37 38 15 37 38 15 37 38 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 2 1 2 1 2 -179.9988 60.0192 -59.225 0.0079 -178.4207 -176.9431 60.7986 -55.3268 60.9514 -61.3069 -177.4323 -55.1856 -177.444 66.4306 -178.7546 59.8234 -57.428 -56.9355 -178.3575 64.3911 59.4876 -61.9344 -179.1858 177.0331 55.908 -61.3389 -60.8307 178.0443 60.7973 55.6019 -65.5231 177.2299 -178.7848 -57.6397 59.4805 -57.5495 63.5956 -179.2841 59.9424 -178.9125 -61.7923 -178.4469 -57.2443 60.0286 -57.3929 63.8096 -178.9174 60.0855 -178.712 -61.439 178.6464 56.8117 -60.7259 57.4166 -64.418 178.0444 -60.0896 178.0758 60.5382 178.6312 -60.1405 57.5945 57.3854 178.6137 -63.6513 -59.8693 61.359 179.0941 59.1675 179.2864 -61.4391 -178.5393 -58.4204 60.8541 -61.2082 58.9107 178.1852 179.9227 -60.3436 60.175 58.3456 178.0792 -61.4022 -58.5561 61.1776 -178.3038 63.7156 -59.4228 -176.1083 -58.2716 178.5901 61.9045 -177.691 59.1706 -57.5149 172.9702 53.9618 -67.5211 -64.0458 176.9458 55.4629 54.707 -64.3014 174.2157 -54.5997 -173.6717 66.6612 -176.746 64.182 -55.4851 64.501 -54.5711 -174.2381 -93.7131 87.853 30.3085 -148.1254 144.4345 -33.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 10418 LenP2D= 31937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.23D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00114 0.00160 0.00208 0.00312 0.00353 0.00360 0.00365 0.00378 0.00388 0.00398 0.00471 0.00504 0.00698 0.02329 0.03416 0.03441 0.03452 0.03463 0.03480 0.03488 0.03521 0.03557 0.03695 0.04186 0.04260 0.04508 0.04729 0.04806 0.04811 0.04812 0.04816 0.04824 0.04868 0.04904 0.04918 0.04989 0.05274 0.05476 0.05513 0.05541 0.05544 0.05595 0.05635 0.06323 0.08364 0.08407 0.08423 0.08450 0.08464 0.08466 0.08481 0.08555 0.09019 0.10526 0.12085 0.12220 0.12269 0.12278 0.12288 0.12310 0.12336 0.12409 0.12697 0.13619 0.15381 0.15710 0.15948 0.15994 0.16014 0.16021 0.16178 0.16196 0.16317 0.17007 0.17262 0.18828 0.20037 0.21505 0.21673 0.21901 0.21913 0.21953 0.22011 0.22673 0.22866 0.23242 0.25323 0.26255 0.28082 0.28924 0.29273 0.29328 0.29379 0.29399 0.29452 0.29540 0.29793 0.30179 0.30552 0.31173 0.33172 0.33322 0.33938 0.33974 0.33979 0.34005 0.34012 0.34021 0.34030 0.34035 0.34039 0.34046 0.34051 0.34062 0.34070 0.34088 0.34095 0.34108 0.34122 0.34156 0.34185 0.34214 0.34216 0.34257 0.34270 0.34277 0.34331 0.34381 0.34473 0.34707 0.35495 0.37746 0.47031 0.72352 RFO step: Lambda=-2.70990553D-08. 1 2 0.00168403 0.00000099 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D114 D115 D116 D117 D118 D119 2.82801 2.64585 2.37125 2.92000 2.92016 2.09816 2.09802 2.92048 2.09820 2.09823 2.91891 2.09864 2.09816 2.92011 2.09821 2.09844 2.91926 2.09841 2.09306 2.92133 2.09836 2.09828 2.89044 2.09654 2.09327 2.91772 2.09641 2.09637 2.08931 2.08964 2.95960 2.92344 2.92228 2.09759 2.86828 2.08501 2.08910 2.08945 2.09117 2.09103 2.08902 2.08938 2.09040 2.08970 2.08985 2.08680 2.03376 1.97962 1.90630 1.90796 1.90468 1.90765 1.85338 1.97751 1.90639 1.90900 1.90643 1.90677 1.85364 1.97423 1.90725 1.90599 1.91233 1.90583 1.85436 1.97982 1.90712 1.90561 1.90735 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0.00004 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00019 0.00005 0.00004 0.00007 0.00002 0.00002 0.00022 -0.00003 -0.00007 -0.00005 -0.00005 -0.00003 0.00016 -0.00006 -0.00002 -0.00002 -0.00006 -0.00002 -0.00021 0.00002 0.00011 0.00003 0.00004 0.00004 -0.00013 0.00002 0.00002 0.00003 0.00003 0.00004 0.00014 -0.00010 0.00000 0.00000 -0.00004 0.00000 0.00008 -0.00002 -0.00003 0.00003 -0.00006 0.00000 -0.00010 0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00006 0.00004 -0.00004 -0.00001 0.00002 -0.00008 0.00004 0.00002 -0.00002 0.00003 0.00000 0.00006 -0.00007 0.00006 -0.00001 0.00001 -0.00005 0.00002 -0.00010 0.00003 0.00004 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00003 0.00007 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0.00041 0.00059 0.00035 2.82806 2.64574 2.37123 2.92000 2.92019 2.09815 2.09802 2.92051 2.09820 2.09823 2.91892 2.09864 2.09814 2.92015 2.09821 2.09842 2.91931 2.09840 2.09306 2.92135 2.09836 2.09827 2.89040 2.09652 2.09327 2.91775 2.09640 2.09637 2.08931 2.08964 2.95955 2.92344 2.92229 2.09757 2.86832 2.08501 2.08911 2.08945 2.09117 2.09103 2.08904 2.08937 2.09040 2.08968 2.08986 2.08679 2.03369 1.97943 1.90635 1.90799 1.90476 1.90767 1.85341 1.97772 1.90636 1.90893 1.90638 1.90672 1.85362 1.97439 1.90719 1.90596 1.91231 1.90577 1.85434 1.97961 1.90713 1.90572 1.90738 1.90637 1.85338 1.97264 1.90875 1.91101 1.90746 1.90036 1.86023 1.97790 1.90946 1.90804 1.90530 1.90557 1.85344 1.98168 1.91488 1.91707 1.88097 1.90242 1.86277 1.97286 1.90435 1.90466 1.91179 1.91246 1.85391 1.86904 1.88120 1.89518 1.96209 1.96346 1.89013 1.94925 1.95661 1.83708 1.94577 1.88378 1.88544 1.97306 1.90927 1.89693 1.89971 1.88192 1.90174 1.94716 1.93755 1.93667 1.88106 1.88117 1.87739 2.14007 1.93723 2.20573 1.92816 1.94603 1.93830 1.88927 1.87965 1.88011 1.94215 1.92733 1.93919 1.88604 1.87565 1.89144 -2.93204 1.23627 -0.80767 -0.00739 3.11663 -3.14078 1.01290 -1.00896 1.01383 -1.11567 -3.13753 -1.00725 -3.13676 1.12457 -3.11050 1.03723 -0.98431 -0.98104 -3.11650 1.14515 1.03898 -1.09648 -3.11802 -3.12363 1.02691 -0.99331 -0.99413 -3.12678 1.13618 1.02651 -1.10614 -3.12636 -3.13906 -1.00989 1.02244 -1.00646 1.12271 -3.12815 1.01783 -3.13619 -1.10386 -3.13975 -1.00926 1.01363 -1.00724 1.12325 -3.13705 1.01349 -3.13921 -1.11632 -3.10048 1.07697 -0.96547 1.05282 -1.05292 -3.09536 -0.97279 -3.07853 1.16221 -3.13471 -1.00302 1.01571 1.01567 -3.13582 -1.11710 -1.00352 1.12817 -3.13629 1.15560 -3.06466 -0.92527 -3.00285 -0.93993 1.19946 -0.98750 1.07542 -3.06837 3.14138 -1.04338 1.04341 1.01386 3.11229 -1.08410 -1.01341 1.08502 -3.11137 1.02252 -1.09738 3.11126 -1.17552 2.98776 0.91321 3.06222 0.94232 -1.13223 3.01620 0.91451 -1.18245 -1.06300 3.11850 1.02153 1.00497 -1.09672 3.08951 -1.00679 -3.10130 1.08253 3.07645 0.98195 -1.11741 1.00948 -1.08503 3.09880 -1.80144 1.32177 0.32385 -2.83612 2.38441 -0.77557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.007009 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.805223e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 11 15 15 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 14 32 33 34 35 13 16 17 36 15 37 38 39 40 41 42 43 44 45 46 47 1.4965 1.4001 1.2548 1.5452 1.5453 1.1103 1.1102 1.5455 1.1103 1.1103 1.5446 1.1106 1.1103 1.5453 1.1103 1.1104 1.5448 1.1104 1.1076 1.5459 1.1104 1.1104 1.5296 1.1094 1.1077 1.544 1.1094 1.1094 1.1056 1.1058 1.5662 1.547 1.5464 1.11 1.5178 1.1033 1.1055 1.1057 1.1066 1.1065 1.1055 1.1057 1.1062 1.1058 1.1059 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 14 14 32 1 1 1 9 9 34 13 13 13 16 16 17 12 12 12 15 15 37 10 10 10 39 39 40 1 1 2 12 12 12 42 42 43 12 12 12 45 45 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 9 34 35 34 35 35 16 17 36 17 36 36 15 37 38 37 38 38 39 40 41 40 41 41 2 13 13 42 43 44 43 44 44 45 46 47 46 47 47 116.526 113.4238 109.2229 109.318 109.1303 109.3003 106.1911 113.3028 109.2282 109.3778 109.2304 109.2501 106.206 113.1151 109.2775 109.205 109.5684 109.1959 106.247 113.4354 109.2697 109.1834 109.2829 109.2252 106.189 113.0314 109.3625 109.4916 109.2876 108.8809 106.5813 113.3175 109.4094 109.3229 109.1654 109.1836 106.1944 113.5371 109.7156 109.8418 107.7703 109.0043 106.729 113.042 109.1078 109.1282 109.536 109.5766 106.2203 107.0919 107.7813 108.584 112.4214 112.4985 108.2954 111.6886 112.1031 105.2557 111.4856 107.9307 108.0276 113.0449 109.3972 108.6826 108.8461 107.8251 108.9648 111.5632 111.0192 110.9612 107.7745 107.783 107.5658 122.6158 110.9945 126.3813 110.4743 111.4996 111.0563 108.2488 107.6947 107.7227 111.2752 110.4294 111.1031 108.0635 107.4685 108.3736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 15 15 15 11 11 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 16 16 16 17 17 17 36 36 36 13 13 13 17 17 17 36 36 36 13 13 13 16 16 16 36 36 36 12 12 37 37 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 11 11 11 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 9 34 35 2 13 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 14 32 33 14 32 33 14 32 33 1 34 35 1 34 35 1 34 35 39 40 41 39 40 41 39 40 41 15 37 38 15 37 38 15 37 38 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 2 1 2 1 -167.939 70.885 -46.2204 -0.422 178.5847 -179.9717 58.0201 -57.8293 58.0701 -63.9382 -179.7875 -57.7252 -179.7335 64.4172 -178.2187 59.4311 -56.3986 -56.2089 -178.559 65.6113 59.525 -62.8251 -178.6548 -178.9364 58.8669 -56.8771 -56.9294 -179.1261 65.13 58.85 -63.3467 -179.0906 -179.8858 -57.8917 58.5483 -57.6981 64.296 -179.264 58.2889 -179.717 -63.277 -179.8886 -57.8219 58.0844 -57.6992 64.3675 -179.7263 58.0753 -179.858 -63.9517 -177.661 61.6936 -55.3315 60.3029 -60.3425 -177.3677 -55.7515 -176.3969 66.578 -179.5712 -57.4352 58.2261 58.2262 -179.6378 -63.9765 -57.4664 64.6696 -179.6692 66.2058 -175.5979 -53.0192 -172.0583 -53.8621 68.7166 -56.5861 61.6101 -175.8112 179.9769 -59.7918 59.7742 58.0811 178.3124 -62.1216 -58.0715 62.1597 -178.2742 58.5975 -62.8657 178.2678 -67.3441 171.1927 52.3262 175.463 53.9998 -64.8667 172.8 52.3804 -67.7674 -60.9199 178.6605 58.5126 57.5654 -62.8542 176.998 -57.6957 -177.7036 62.0116 176.2521 56.2442 -64.0406 57.8248 -62.1831 177.532 -103.2556 75.7052 18.518 -162.5213 136.5825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:14,16,17,10,8,6,4,3,5,7,9,11,13,12,15,2,1/E:(2,3)/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;;s12;s10;s1s2s13;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306472 0.000000 5.293481 7.335726 0.000000 6.700556 8.795627 1.531369 0.000000 4.341978 6.407395 1.530251 2.559386 0.000000 7.796071 9.835233 2.559442 1.530244 3.928589 0.000000 2.923760 4.915950 2.525951 3.908146 1.530940 5.084991 0.000000 9.159522 11.241415 3.907172 2.525539 5.082543 1.530487 6.398449 0.000000 2.411800 4.218136 3.887533 5.087024 2.527888 6.413832 1.531438 7.609677 0.000000 10.306846 12.334466 5.084075 3.885065 6.409294 2.526145 7.608715 1.528472 8.917422 0.000000 1.420314 2.715296 5.061709 6.407163 3.891195 7.620231 2.536217 8.916060 1.523851 10.142418 0.000000 3.244428 3.294798 7.065233 8.519722 6.705268 9.189845 5.340326 10.668471 5.483050 11.500394 4.511090 0.000000 2.355798 2.433299 7.050241 8.472917 6.381592 9.364864 5.003556 10.784936 4.750530 11.781257 3.679726 1.536510 0.000000 11.645039 13.709063 6.391202 5.044944 7.599593 3.879161 8.900399 2.519929 10.125303 1.520376 11.423285 12.957920 13.180304 0.000000 1.370807 1.223381 6.533487 7.983323 5.669756 9.000315 4.202009 10.407388 3.681478 11.491361 2.366137 2.545870 1.513847 12.868264 0.000000 3.127394 3.955416 5.748549 7.190159 5.612624 7.751667 4.361407 9.244632 4.894762 10.019874 4.265200 1.529813 2.512264 11.491589 3.046950 0.000000 4.000681 3.217922 7.891049 9.398268 7.540455 10.024913 6.087305 11.538701 6.170891 12.321340 4.996441 1.530862 2.534616 13.807547 3.020750 2.503407 0.000000 5.105955 7.202426 1.097118 2.153491 2.159112 2.803699 2.737367 4.225556 4.170514 5.246752 5.175460 6.469910 6.570055 6.622322 6.280406 5.098815 7.405772 0.000000 5.485814 7.313880 1.097196 2.155549 2.154561 2.761463 2.752236 4.168876 4.165161 5.164584 5.169269 7.093285 7.223938 6.530013 6.624675 5.734315 7.729604 1.760985 0.000000 6.816480 9.021593 2.156775 1.096998 2.806389 2.158607 4.207682 2.767712 5.233000 4.189790 6.610330 8.694361 8.533948 5.191098 8.134197 7.431600 9.709635 2.483443 3.059098 0.000000 7.077948 9.085602 2.151968 1.097298 2.757997 2.155241 4.187270 2.721750 5.182477 4.141316 6.568388 9.165429 9.031364 5.117462 8.379854 7.885885 9.959033 3.054334 2.514718 1.760977 0.000000 4.917079 6.800819 2.158953 2.802392 1.096664 4.209196 2.163634 5.187264 2.749346 6.562042 4.165710 7.502939 7.112331 7.647074 6.221019 6.469976 8.213935 3.063761 2.492762 3.163771 2.550927 0.000000 4.510588 6.704171 2.160196 2.785351 1.096643 4.229866 2.161977 5.218145 2.766435 6.617188 4.190442 6.945186 6.471681 7.711703 5.876613 5.943569 7.940556 2.515872 3.061549 2.584836 3.063614 1.765382 0.000000 7.899739 9.788631 2.771939 2.158680 4.189480 1.096731 5.175390 2.160444 6.556987 2.743818 7.661852 9.188685 9.470532 4.152881 9.038128 7.720984 9.874451 3.115051 2.520616 3.063137 2.517224 4.366958 4.734226 0.000000 7.718785 9.786022 2.816423 2.160620 4.251262 1.096568 5.237293 2.164337 6.634640 2.770006 7.744297 8.785806 9.057005 4.186586 8.867693 7.326073 9.692809 2.615188 3.114062 2.492079 3.061967 4.770684 4.458437 1.765262 0.000000 3.255629 4.883777 2.745342 4.188285 2.161411 5.179509 1.096800 6.555121 2.159999 7.652704 2.757085 5.356410 5.231785 8.993263 4.337141 4.315915 5.858481 3.044943 2.515103 4.729951 4.389264 2.516527 3.067128 5.035213 5.386734 0.000000 2.602920 4.750341 2.755094 4.180097 2.157173 5.205257 1.096505 6.584746 2.167909 7.708729 2.787733 4.560081 4.329813 9.054305 3.831123 3.502773 5.486133 2.509845 3.092828 4.363587 4.704511 3.065235 2.497869 5.368443 5.124981 1.764902 0.000000 9.400821 11.427627 4.162798 2.741185 5.154901 2.160588 6.536969 1.096923 7.637168 2.157872 8.992989 11.153581 11.191350 2.738584 10.674658 9.759882 11.959762 4.724364 4.334757 3.087876 2.477734 5.024727 5.346517 2.513751 3.068424 6.646991 6.895613 0.000000 9.270321 11.445034 4.210174 2.764777 5.230554 2.161702 6.607796 1.096865 7.730016 2.160479 9.086818 10.835823 10.860497 2.761434 10.550012 9.460111 11.820584 4.424069 4.716239 2.553500 3.055161 5.406640 5.133626 3.066534 2.504033 6.934790 6.726904 1.764958 0.000000 3.351188 4.813505 4.167860 5.202166 2.747732 6.579166 2.167142 7.667564 1.096081 9.016329 2.150209 6.445264 5.705931 10.148073 4.499537 5.867106 6.992432 4.696408 4.346201 5.419309 5.063653 2.512982 3.081190 6.663993 6.969014 2.524045 3.074663 7.537388 7.836033 0.000000 2.669155 4.629251 4.177811 5.212149 2.757515 6.609353 2.149548 7.711000 1.096892 9.077038 2.148514 5.745175 4.839339 10.221054 3.961640 5.244933 6.627050 4.362449 4.700694 5.125339 5.363255 3.087003 2.541990 6.924122 6.772470 3.057040 2.487008 7.780665 7.674885 1.769641 0.000000 10.279213 12.326551 5.243610 4.194523 6.638596 2.769636 7.739995 2.162141 9.106639 1.096121 10.266200 11.210019 11.568832 2.147381 11.418893 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3.098234 2.551602 7.921457 7.714115 1.779151 0.000000 10.314973 12.129503 5.270740 4.249135 6.682114 2.804491 7.802587 2.177914 9.185927 1.109372 10.346738 11.028706 11.431415 2.181782 11.311539 9.556687 12.044756 5.148454 5.446556 4.443824 4.787998 7.048126 6.802428 3.123588 2.576403 7.927430 7.716741 3.093067 2.535476 9.488354 9.271329 0.000000 10.589789 12.275101 5.285606 4.252424 6.693043 2.810996 7.830226 2.178167 9.208261 1.109354 10.389907 11.549041 11.928423 2.182293 11.600477 10.042439 12.430845 5.465714 5.170421 4.782853 4.444347 6.824032 7.032813 2.581272 3.137850 7.761986 7.953093 2.530793 3.093367 9.331357 9.448636 1.774517 0.000000 2.114835 2.865713 6.093351 7.355504 4.773990 8.665491 3.540102 9.937979 2.202715 11.242806 1.105618 5.296225 4.171377 12.514419 2.804086 5.326731 5.847844 6.251400 6.269686 7.452005 7.467365 4.927721 4.933855 8.796931 8.768821 3.818054 3.821060 10.029840 10.006238 2.476014 2.543379 11.316867 11.343161 0.000000 2.125352 2.551644 5.292782 6.719757 4.278244 7.842739 2.812770 9.239706 2.203804 10.409897 1.105791 4.694922 4.067368 11.781577 2.640607 4.392787 5.062020 5.413627 5.204655 7.048466 6.890860 4.517746 4.792443 7.791858 7.912714 2.614691 3.068169 9.376259 9.476984 2.574182 3.102703 10.455628 10.371169 1.792412 0.000000 4.225067 4.241950 7.691973 9.024940 7.405023 9.613235 6.232012 11.006643 6.418609 11.779681 5.617151 1.109994 2.144709 13.190877 3.477608 2.163951 2.164690 6.911969 7.913565 9.029762 9.821387 8.345308 7.439126 9.808364 8.991582 6.469571 5.259670 11.676969 10.998083 7.460774 6.511985 11.272541 11.943335 6.184618 5.726393 0.000000 2.419765 3.313601 6.736710 8.018453 6.032892 8.940225 4.882820 10.262982 4.640895 11.296948 3.909537 2.194990 1.103337 12.629758 2.145480 2.838388 3.522130 6.160380 7.155066 7.877271 8.679413 6.878329 5.870641 9.273227 8.507438 5.415080 4.062971 10.793896 10.143190 5.684089 4.482491 10.952961 11.564293 4.304183 4.422391 2.422565 0.000000 3.220934 2.715360 8.160711 9.539241 7.410721 10.455138 6.074844 11.841064 5.649345 12.851988 4.503627 2.187279 1.105503 14.232350 2.133828 3.518899 2.752493 7.645310 8.421483 9.499339 10.136939 8.152668 7.384977 10.673852 10.049112 6.389590 5.379987 12.335990 11.798954 6.563975 5.666498 12.518507 13.032659 4.649638 4.770353 2.487036 1.797857 0.000000 12.617884 14.459300 7.361051 6.100675 8.673854 4.781081 9.938187 3.540772 11.244309 2.204844 12.507417 13.528103 13.880196 1.105692 13.679245 12.052834 14.527383 7.456817 7.469491 6.260677 6.276058 8.811567 8.776409 4.939146 4.937182 10.028990 10.003054 3.821843 3.817648 11.388016 11.313302 2.530267 2.530825 13.425136 12.612238 13.793967 13.387827 14.970073 0.000000 12.076953 13.968670 6.731813 5.322248 7.871198 4.287471 9.252780 2.845004 10.433705 2.198670 11.791594 13.421226 13.597597 1.106602 13.235147 11.980886 14.435702 7.072931 6.864891 5.488195 5.215678 7.814834 7.968710 4.480330 4.815877 9.364323 9.495710 2.621025 3.161460 10.432354 10.489381 3.108684 2.549366 12.630499 11.930188 13.788804 13.102742 14.684693 1.787221 0.000000 11.833820 13.838617 6.718772 5.318483 7.860644 4.281955 9.227928 2.843946 10.412631 2.197880 11.752001 12.971820 13.159551 1.106528 12.979599 11.572636 14.100911 6.827808 7.075124 5.192552 5.512288 8.011373 7.763763 4.813958 4.466812 9.501369 9.296020 3.169896 2.613779 10.572712 10.327796 2.547611 3.108461 12.605458 12.002738 13.206849 12.561665 14.226022 1.787258 1.785517 0.000000 4.443584 4.758292 6.177779 7.531070 6.297930 7.864550 5.244740 9.323218 5.973777 9.934749 5.482419 2.193561 3.534608 11.416475 4.109617 1.105463 2.818685 5.357408 6.169220 7.769805 8.355218 7.248351 6.608093 7.876125 7.224632 5.199479 4.279804 10.011105 9.504419 6.942631 6.346749 9.429305 9.948527 6.375386 5.303381 2.488415 3.807408 4.356842 11.935825 12.016098 11.585575 0.000000 3.218826 4.331654 5.182329 6.499788 5.054807 7.084944 4.067762 8.491145 4.681586 9.311475 4.395857 2.206692 2.784694 10.730660 3.323860 1.105652 3.525916 4.374193 5.449613 6.554744 7.320110 6.062870 5.153150 7.299275 6.507158 4.368953 2.996461 9.142432 8.521729 5.742688 4.836987 8.873967 9.479003 5.283717 4.550800 2.538599 2.601750 3.810351 11.374646 11.287586 10.779787 1.791647 0.000000 2.991372 3.372312 5.306450 6.797994 5.117842 7.403710 3.829073 8.914164 4.400743 9.731672 3.802329 2.201505 2.900598 11.221676 2.807622 1.106194 2.808723 4.735140 5.239125 7.105481 7.455067 5.944134 5.544756 7.371456 6.991547 3.695939 3.030496 9.436132 9.140556 5.304965 4.933892 9.414513 9.710149 4.727884 3.528558 3.095986 3.310153 3.875699 11.856180 11.675852 11.428055 1.785798 1.786269 0.000000 4.825512 3.510557 9.053586 10.528272 8.613395 11.191094 7.191860 12.674190 7.116201 13.478255 5.893581 2.203447 2.829375 14.952626 3.537709 3.523633 1.105819 8.462254 9.050974 10.697678 11.173138 9.372454 8.845946 11.205046 10.705758 7.154386 6.459270 13.225797 12.803738 7.975281 7.445168 13.071287 13.493240 6.230919 5.687412 2.503396 3.793938 2.544665 15.562445 15.457850 15.087026 3.815602 4.382013 3.842820 0.000000 5.181940 4.266387 8.363278 9.820521 8.218294 10.269630 6.889225 11.768249 7.193553 12.415443 6.188401 2.192774 3.541725 13.918577 4.160846 2.780927 1.105899 7.691588 8.244785 10.097148 10.529486 9.034464 8.573266 10.190782 9.716202 6.709621 6.088662 12.377941 11.987716 8.071118 7.644628 11.954315 12.354588 6.793261 5.832053 2.519342 4.360384 3.769310 14.439394 14.469889 14.125888 2.588974 3.810899 3.110317 1.790037 0.000000 4.011901 2.619279 7.828273 9.352684 7.420273 10.015776 5.950683 11.537089 5.989232 12.352129 4.788723 2.200115 2.860322 13.853700 2.864317 2.852800 1.104287 7.356584 7.677296 9.662993 9.913474 8.094030 7.832134 9.913489 9.637133 5.715461 5.350203 12.008645 11.779680 6.755533 6.536326 12.039512 12.272274 5.277804 4.333931 3.095315 3.888856 3.111798 14.472755 14.284184 14.081852 3.236116 3.855847 2.657920 1.781970 1.792304 0.000000 0.7943063 0.1014367 0.0924401 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= 216 216 216 216 216 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 10359 LenP2D= 31666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.33D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.504499065396 -738.700177259367 -0.195678193971 -738.903710887464 -0.203533628097 -737.588329819133 1.315381068331 -738.889217778225 -1.300887959092 -739.043921187110 -0.154703408886 -739.044380826507 -0.000459639397 -739.044780370375 -0.000399543868 -739.044802570372 -0.000022199997 -739.045040355299 -0.000237784927 -739.045040167060 0.000000188239 -739.045040533342 -0.000000366283 -739.045040584006 -0.000000050664 -739.045040601327 -0.000000017320 -739.045040602346 -0.000000001019 -739.045040602366 -0.000000000020 -739.045040602 16 7.361512045739e+02 -4.104604915520e+03 1.436883208125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10507800e-01 -2.11648114e-01 3.68315559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007456292 -0.013776510 0.016121014 -0.021254066 0.022623943 -0.031108277 0.004295826 0.002978490 0.002434832 -0.004814444 -0.002819564 -0.002762132 -0.000606127 -0.008476963 -0.003264044 -0.000460930 0.009328802 0.003990927 0.002933291 0.007739152 0.002862566 -0.003823544 -0.009882043 -0.004567091 -0.003874255 -0.012024109 0.003882147 0.002470984 0.004796686 0.002514123 0.016070717 0.032255580 -0.016025182 0.005710577 0.004121468 -0.008848038 -0.007804173 0.004997919 0.009313994 0.005789051 -0.003856404 -0.000896165 0.002016235 -0.030666446 0.034912638 0.004382902 -0.008498018 0.002337580 -0.005021844 -0.005482817 0.000290998 -0.003276184 -0.006814784 0.003239111 -0.000751268 -0.002482321 -0.007754477 0.001029627 0.002204046 0.007842357 0.002954351 0.007062758 -0.003144698 0.002484735 0.007123933 -0.003496955 0.000392181 0.002844406 0.007699309 -0.000641662 -0.002394657 -0.007671186 -0.001714221 -0.007226005 0.003165404 -0.000115168 -0.002759646 -0.008081370 -0.003249905 -0.004788086 0.002727589 0.001932225 0.006885315 -0.003251057 0.001164731 0.002112723 0.007529153 0.000396963 0.005857529 -0.004075694 0.000074457 0.003602132 0.006737995 -0.003230729 -0.006860993 0.002906654 -0.002660279 -0.002201767 -0.007310848 -0.007005571 0.004742037 -0.001785547 -0.002669278 0.000216945 -0.007380944 -0.002500024 -0.003725251 0.005814636 0.006350567 -0.001179451 0.002242484 -0.007104479 -0.000589453 -0.002156065 0.007198853 -0.004003832 -0.001089253 0.002594350 0.006163528 -0.002989268 0.001911748 0.001904603 0.006881226 0.001617236 -0.006585145 -0.002767374 0.005028360 0.001866813 0.004693965 0.001205784 0.005128823 -0.003160776 -0.006896633 0.001922423 -0.000851639 0.000768870 -0.006600684 -0.002766836 0.001243871 0.005214896 -0.002935786 0.034912638 0.008035742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.058159177332 -739.058178545763 -0.000019368431 -739.058389598461 -0.000211052698 -739.058388647954 0.000000950508 -739.058389911211 -0.000001263257 -739.058389911043 0.000000000167 -739.058389923529 -0.000000012486 -739.058389923594 -0.000000000065 -739.058389923598 -0.000000000004 -739.058389924 9 7.350625101031e+02 -4.068356403170e+03 1.419509620487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 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 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 -18.797970 -18.752253 -10.020008 -9.949077 -9.911989 -9.906069 -9.898427 -9.888070 -9.886918 -9.885455 -9.884986 -9.884111 -9.883386 -9.882953 -9.881175 -9.877271 -9.875212 -0.997757 -0.920444 -0.738549 -0.730606 -0.718512 -0.696701 -0.668018 -0.646473 -0.621129 -0.610062 -0.582238 -0.547461 -0.524807 -0.513206 -0.508425 -0.506468 -0.491178 -0.439173 -0.427810 -0.423525 -0.410350 -0.405938 -0.400680 -0.387296 -0.380517 -0.376964 -0.373853 -0.366837 -0.355439 -0.352971 -0.348550 -0.336392 -0.332550 -0.325308 -0.321765 -0.316804 -0.305917 -0.297553 -0.296744 -0.292210 -0.288174 -0.285492 -0.282895 -0.282118 -0.278470 -0.274965 -0.272071 -0.269393 -0.255891 -0.247608 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3.022371 2.974854 2.836227 2.884673 2.987291 3.115930 3.100150 3.065568 2.958906 2.890044 2.856404 3.074424 2.958810 2.893733 3.061700 2.989066 2.613464 2.675681 2.638400 2.726516 2.574970 2.710733 2.650720 2.616363 2.607241 2.638662 2.669103 2.590997 2.662238 2.608243 2.558413 2.570846 2.655977 2.573752 2.648386 2.673285 2.717741 2.649781 2.696220 2.845334 2.747503 2.755863 2.944449 2.832198 2.846456 5.081513 5.284746 57.407850 57.414916 57.413008 57.408361 57.413451 57.410550 57.403854 57.396955 57.396154 57.394855 57.372047 57.382310 57.378376 57.375542 57.370963 105.849632 105.841876 7.350625101031D+02 PT8451S 2017-09-10T09:32:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227621 -0.218058 -0.396885 -0.394408 -0.389615 -0.389915 -0.370309 -0.362052 -0.425234 -0.371277 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220 221 222 223 224 225 226 227 228 229 230 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 -18.79797 -18.75225 -10.02001 -9.94908 -9.91199 -9.90607 -9.89843 -9.88807 -9.88692 -9.88545 -9.88499 -9.88411 -9.88339 -9.88295 -9.88118 -9.87727 -9.87521 -0.99776 -0.92044 -0.73855 -0.73061 -0.71851 -0.69670 -0.66802 -0.64647 -0.62113 -0.61006 -0.58224 -0.54746 -0.52481 -0.51321 -0.50842 -0.50647 -0.49118 -0.43917 -0.42781 -0.42353 -0.41035 -0.40594 -0.40068 -0.38730 -0.38052 -0.37696 -0.37385 -0.36684 -0.35544 -0.35297 -0.34855 -0.33639 -0.33255 -0.32531 -0.32176 -0.31680 -0.30592 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0.15327 0.03928 -0.13052 0.10715 0.05290 0.14370 -0.10198 -0.12404 0.00355 -0.03937 0.38646 0.71229 0.37813 0.38338 -0.25353 -0.19827 -0.84402 -0.24789 0.09176 -0.19611 0.32392 0.17215 -0.04142 0.01582 0.17035 0.16711 0.34357 -0.21572 -0.66994 -0.21814 -0.09220 0.05593 -0.19617 0.04240 -0.35560 -0.55584 0.25937 0.05236 0.27384 0.46946 0.29306 0.14743 0.80638 -0.23226 0.21774 -0.31313 -0.60884 0.56797 0.12640 -0.14394 -0.04255 -0.51131 0.78975 -0.21112 0.04936 -0.28904 -0.58475 -0.08924 0.12460 -0.08909 0.18711 0.41840 -0.16264 0.28702 -0.08089 -0.25431 2.36978 -0.41672 0.25848 0.05103 -0.38039 -0.03013 0.08113 0.07977 -0.04814 0.18943 -0.15293 -0.06801 -0.02866 0.38497 -0.37279 -0.05105 -0.01032 -0.00604 -0.07124 -0.01185 0.01535 -0.03337 0.08105 0.10824 -0.05563 0.04137 0.00943 0.00426 0.00381 0.00126 0.00151 0.05744 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13243 0.85924 0.95318 0.89807 1.10861 1.10113 1.19890 0.29620 0.30546 0.41638 1.13253 0.85916 0.97562 0.85529 1.15372 1.17438 1.04900 0.36912 0.39749 0.28299 1.17431 0.81421 0.72346 0.61958 0.86311 0.88296 0.90522 0.06218 0.14565 0.19297 1.17431 0.81421 0.72366 0.61835 0.86230 0.88411 0.90458 0.06281 0.14654 0.19047 1.17431 0.81421 0.72335 0.62058 0.86164 0.88436 0.90610 0.05579 0.14359 0.18859 1.17431 0.81422 0.72390 0.61764 0.86359 0.88328 0.90416 0.05769 0.14732 0.18602 1.17429 0.81422 0.72339 0.62128 0.86184 0.88791 0.90699 0.05264 0.14214 0.17894 1.17432 0.81423 0.72491 0.61169 0.86231 0.88334 0.90347 0.05752 0.13863 0.18318 1.17428 0.81420 0.72432 0.62394 0.85194 0.89358 0.92095 0.04477 0.15755 0.20229 1.17431 0.81428 0.72450 0.60687 0.85705 0.88559 0.90594 0.05059 0.15520 0.18197 1.17444 0.81413 0.74717 0.62893 0.90844 0.78373 0.88275 0.10239 0.09455 0.15010 1.17438 0.81420 0.72745 0.55050 0.86100 0.84707 0.88250 0.02209 0.09638 0.07901 1.17426 0.81416 0.72611 0.66734 0.93979 0.85072 0.89135 0.21078 0.07445 0.15835 1.17427 0.81436 0.72498 0.68414 0.87408 0.91413 0.91024 0.15150 0.22667 0.22223 1.17469 0.81390 0.81011 0.25460 0.76656 0.83209 0.82240 0.08850 0.06958 0.09928 1.17426 0.81433 0.72497 0.69551 0.86849 0.92026 0.91450 0.13552 0.21902 0.22463 1.17425 0.81435 0.72477 0.69159 0.89362 0.92237 0.88967 0.18319 0.21929 0.17847 0.51359 0.29348 0.51382 0.29260 0.51374 0.29471 0.51377 0.29410 0.51377 0.29783 0.51356 0.29363 0.51367 0.29629 0.51360 0.29736 0.51354 0.29811 0.51262 0.26965 0.51353 0.29856 0.51354 0.29899 0.51095 0.29218 0.51149 0.27368 0.51417 0.29122 0.51417 0.29082 0.51412 0.25779 0.51122 0.26372 0.51697 0.27411 0.51052 0.25713 0.50847 0.26820 0.51141 0.27347 0.51092 0.27938 0.51096 0.27942 0.51092 0.27793 0.51092 0.27419 0.51082 0.26939 0.51124 0.27872 0.51089 0.28462 0.50847 0.24755 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 47 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269613 -0.249308 -0.383648 -0.381329 -0.372511 -0.372117 -0.363646 -0.353596 -0.407836 -0.356307 -0.286627 -0.054566 -0.507310 -0.696600 0.268295 -0.691481 -0.691580 0.192926 0.193580 0.191550 0.192134 0.188399 0.192811 0.190040 0.189041 0.188346 0.217734 0.187912 0.187479 0.196871 0.214832 0.194610 0.195008 0.228095 0.225061 0.208913 0.232346 0.223328 0.215123 0.209695 0.209617 0.211145 0.214888 0.219786 0.210039 0.204492 0.243979 0.00000 6.92753932e-01 -1.39391131e-01 4.07744740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7608 -0.3543 1.0364 2.0737 -123.4967 -103.3170 -108.5838 5.9726 -8.7231 -1.3595 -11.6976 8.4822 3.2154 5.9726 -8.7231 -1.3595 1.7771 23.7725 6.0308 -33.9850 -31.2718 48.3881 -14.0143 3.8009 0.1145 -2.5491 -14353.3316 -1655.5396 -339.3414 189.1694 -368.8828 -44.0576 -1.6031 -21.7669 1.2803 -2518.9727 -2341.0461 -345.2131 0.1726 -14.7335 0.6433 0 -739.0583899 7.594E-9 7.572E-6 -8.6968432,6.3062951,2.390548,4.4405127,-6.4854415,-1.0107671 C01 [X(C15H30O2)] 0.6927539 -0.1393911 0.4077447 @ -0.000009673 -0.000018276 0.000008585 0.000012953 -0.000013920 0.000015234 0.000001870 -0.000005829 -0.000002783 -0.000000267 0.000004649 0.000002447 -0.000001122 0.000007774 0.000005971 -0.000008133 -0.000015183 -0.000005370 -0.000000756 -0.000008406 -0.000004506 0.000008514 0.000013016 0.000005127 -0.000008640 0.000012292 0.000000195 -0.000000986 -0.000010369 -0.000003039 -0.000000727 -0.000007458 -0.000004930 0.000001256 -0.000010794 0.000017060 0.000009994 -0.000016697 -0.000021243 0.000009855 0.000006576 0.000001661 -0.000004043 0.000054097 0.000004922 -0.000006842 0.000014345 -0.000001824 0.000000603 0.000010020 0.000002118 0.000003696 0.000000216 -0.000000849 -0.000001930 0.000001339 -0.000001154 0.000000516 -0.000004026 -0.000001479 -0.000001456 0.000000912 0.000003574 0.000001417 0.000000851 0.000005447 -0.000001469 -0.000003528 -0.000002467 -0.000003982 0.000002876 -0.000001152 0.000008328 0.000000852 -0.000004174 0.000001636 0.000001604 0.000003421 0.000001157 -0.000000429 0.000003156 -0.000005701 -0.000002337 0.000001364 0.000001765 -0.000003865 -0.000002628 0.000000507 -0.000001466 0.000006738 -0.000002531 -0.000002266 0.000001073 0.000001150 -0.000003480 -0.000003711 -0.000000215 0.000000016 0.000000033 0.000004157 0.000005663 0.000006965 0.000005767 0.000007953 0.000000323 0.000000136 0.000000738 -0.000001730 -0.000000311 -0.000006652 -0.000001638 -0.000002407 -0.000000997 -0.000000497 -0.000001241 -0.000002946 -0.000002315 -0.000008658 -0.000001452 -0.000002451 0.000001090 -0.000003140 -0.000002512 -0.000000111 -0.000003547 -0.000002726 -0.000000904 -0.000003645 -0.000003446 0.000000513 0.000006114 -0.000000923 0.000001602 0.000001592 -0.000006554 0.000000202 0.000000174 -0.000004398 -0.000006579 -0.000002963 -0.000004914 212.15929999999992 AuxInfo=1/0/N:14,16,17,10,8,6,4,3,5,7,9,11,13,12,15,2,1/E:(2,3)/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;;s12;s10;s1s2s13;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000166371 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:14,16,17,10,8,6,4,3,5,7,9,11,13,12,15,2,1/E:(2,3)/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;;s12;s10;s1s2s13;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29191.inp" -scrdir="/scratch/" chk=000166371-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000166371 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000051 0.000010 0.034652 0.010576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.849005e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.7258699474 230 528 230 68 68 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 47 47 47 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 0 212.15929999999992 AuxInfo=1/0/N:14,16,17,10,8,6,4,3,5,7,9,11,13,12,15,2,1/E:(2,3)/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;;s12;s10;s1s2s13;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329987 0.000000 5.399112 7.241822 0.000000 6.775704 8.722185 1.545198 0.000000 4.393392 6.353224 1.545280 2.583396 0.000000 7.899742 9.736007 2.581749 1.545454 3.965858 0.000000 3.017649 4.832906 2.578338 3.962998 1.544623 5.159897 0.000000 9.261585 11.183334 3.965802 2.583764 5.167093 1.545258 6.508757 0.000000 2.434052 4.236661 3.959249 5.159927 2.576699 6.505296 1.544808 7.743406 0.000000 10.436765 12.264471 5.164087 3.966737 6.512811 2.582395 7.742013 1.545904 9.072561 0.000000 1.496520 2.759290 5.149608 6.494944 3.948135 7.730716 2.571606 9.061804 1.529555 10.312388 0.000000 3.402919 3.262724 7.099208 8.514430 6.734751 9.174406 5.444803 10.619504 5.593740 11.449594 4.694697 0.000000 2.405605 2.477455 7.080752 8.468040 6.394487 9.359119 5.072536 10.755626 4.813190 11.756699 3.797191 1.566154 0.000000 11.782472 13.683358 6.506834 5.161002 7.744282 3.961401 9.069681 2.577245 10.320432 1.543991 11.629676 12.892744 13.145872 0.000000 1.400125 1.254811 6.538729 7.979478 5.672529 8.993787 4.219475 10.411658 3.728385 11.500649 2.464035 2.572493 1.517827 12.895936 0.000000 3.354552 3.836305 5.790325 7.198966 5.659168 7.743601 4.489305 9.208426 5.032876 9.978945 4.468235 1.547020 2.576220 11.443937 3.064133 0.000000 4.298571 3.260150 8.086572 9.567895 7.746695 10.175871 6.348349 11.672187 6.450444 12.444935 5.338258 1.546405 2.582016 13.932365 3.159349 2.556775 0.000000 5.184393 7.038872 1.110300 2.179479 2.178349 2.810848 2.790847 4.247555 4.236559 5.277888 5.244408 6.424011 6.548770 6.677867 6.225914 5.057949 7.484755 0.000000 5.673300 7.242770 1.110226 2.180656 2.180500 2.809617 2.819514 4.258347 4.255409 5.284487 5.293044 7.232423 7.340575 6.693305 6.694214 5.870498 8.038885 1.775618 0.000000 6.816353 8.924514 2.179562 1.110320 2.812728 2.179815 4.242923 2.804705 5.272536 4.250259 6.654967 8.610489 8.457382 5.269438 8.074334 7.378807 9.791041 2.532697 3.095723 0.000000 7.196653 9.088533 2.181510 1.110333 2.813598 2.180080 4.262938 2.820025 5.287340 4.259344 6.694095 9.233071 9.086918 5.288404 8.442894 7.962026 10.225109 3.096298 2.539579 1.775892 0.000000 5.003716 6.826875 2.180445 2.824714 1.110550 4.262461 2.183634 5.303742 2.807391 6.706830 4.248821 7.608189 7.180842 7.844828 6.290875 6.587649 8.526275 3.094680 2.527211 3.156215 2.599272 0.000000 4.478054 6.649114 2.179315 2.799770 1.110296 4.245788 2.178621 5.268693 2.806072 6.679803 4.221479 6.883191 6.406621 7.804663 5.828432 5.913286 8.046855 2.542479 3.095296 2.571280 3.116613 1.776524 0.000000 8.100251 9.748240 2.817926 2.180330 4.258048 1.110326 5.292316 2.180329 6.695328 2.809522 7.834794 9.294073 9.571261 4.251671 9.119614 7.820608 10.154338 3.147036 2.589249 3.095542 2.529961 4.449438 4.784688 0.000000 7.745712 9.574085 2.801038 2.179300 4.246599 1.110447 5.259649 2.179670 6.670134 2.811605 7.784636 8.651348 8.954189 4.248226 8.758631 7.200091 9.691172 2.572129 3.117894 2.540584 3.095048 4.789393 4.441930 1.775790 0.000000 3.454008 4.803656 2.807512 4.259761 2.180882 5.284268 1.110433 6.701511 2.180074 7.831663 2.823340 5.581972 5.396520 9.215661 4.424241 4.555578 6.252094 3.106873 2.592143 4.786156 4.471433 2.541966 3.095570 5.181142 5.436116 0.000000 2.637336 4.552017 2.813561 4.245870 2.180443 5.276754 1.107600 6.677235 2.172693 7.814049 2.780474 4.556028 4.319095 9.185265 3.742175 3.527066 5.592782 2.568828 3.158623 4.422064 4.790892 3.097844 2.529833 5.479667 5.140710 1.778149 0.000000 9.582261 11.482387 4.261888 2.814454 5.292400 2.182027 6.704538 1.110406 7.836744 2.179430 9.214952 11.213453 11.257755 2.805972 10.780490 9.826391 12.228111 4.789878 4.464441 3.124275 2.594698 5.193913 5.446348 2.539333 3.096846 6.849621 7.044741 0.000000 9.284650 11.334431 4.250758 2.815123 5.284488 2.180874 6.679192 1.110362 7.816448 2.179633 9.172949 10.685165 10.737318 2.800273 10.476514 9.338121 11.844319 4.432457 4.789554 2.578776 3.150841 5.489937 5.150016 3.096437 2.534391 7.044222 6.784241 1.775848 0.000000 3.388610 4.866266 4.272764 5.323579 2.840946 6.722027 2.184869 7.874967 1.109442 9.247444 2.146212 6.589492 5.790866 10.436296 4.577127 6.032362 7.325768 4.794024 4.452610 5.512685 5.217192 2.618100 3.182291 6.840485 7.057366 2.516189 3.092065 7.811629 8.003897 0.000000 2.631049 4.706015 4.242394 5.258431 2.792392 6.671929 2.185201 7.798753 1.107712 9.184228 2.161026 5.823745 4.881853 10.353218 4.007443 5.365616 6.856505 4.443607 4.783738 5.135468 5.431091 3.100451 2.564251 7.033718 6.797280 3.098234 2.551602 7.921456 7.714115 1.779151 0.000000 10.314973 12.129503 5.270740 4.249135 6.682114 2.804491 7.802587 2.177914 9.185927 1.109372 10.346738 11.028706 11.431415 2.181782 11.311539 9.556686 12.044755 5.148454 5.446555 4.443824 4.787998 7.048125 6.802428 3.123588 2.576403 7.927430 7.716741 3.093068 2.535476 9.488354 9.271329 0.000000 10.589789 12.275101 5.285606 4.252424 6.693043 2.810996 7.830226 2.178166 9.208261 1.109354 10.389907 11.549041 11.928422 2.182293 11.600477 10.042438 12.430845 5.465714 5.170420 4.782852 4.444347 6.824031 7.032812 2.581272 3.137850 7.761985 7.953092 2.530793 3.093367 9.331357 9.448636 1.774518 0.000000 2.114835 2.865712 6.093351 7.355505 4.773990 8.665491 3.540102 9.937979 2.202716 11.242806 1.105618 5.296226 4.171377 12.514419 2.804086 5.326732 5.847844 6.251400 6.269687 7.452006 7.467365 4.927722 4.933855 8.796931 8.768822 3.818055 3.821061 10.029840 10.006239 2.476015 2.543379 11.316867 11.343161 0.000000 2.125352 2.551645 5.292782 6.719756 4.278244 7.842739 2.812770 9.239706 2.203804 10.409897 1.105791 4.694922 4.067368 11.781577 2.640607 4.392787 5.062020 5.413627 5.204655 7.048465 6.890859 4.517746 4.792443 7.791858 7.912713 2.614691 3.068169 9.376259 9.476984 2.574182 3.102704 10.455628 10.371168 1.792413 0.000000 4.225067 4.241951 7.691974 9.024940 7.405023 9.613235 6.232013 11.006643 6.418610 11.779682 5.617151 1.109995 2.144709 13.190878 3.477608 2.163952 2.164690 6.911970 7.913566 9.029762 9.821387 8.345308 7.439126 9.808364 8.991582 6.469572 5.259670 11.676970 10.998084 7.460775 6.511986 11.272541 11.943336 6.184618 5.726394 0.000000 2.419765 3.313601 6.736711 8.018453 6.032893 8.940225 4.882820 10.262982 4.640895 11.296948 3.909537 2.194990 1.103337 12.629758 2.145480 2.838388 3.522129 6.160380 7.155066 7.877271 8.679413 6.878329 5.870641 9.273227 8.507439 5.415080 4.062971 10.793896 10.143191 5.684089 4.482491 10.952961 11.564293 4.304183 4.422391 2.422565 0.000000 3.220935 2.715360 8.160711 9.539241 7.410722 10.455138 6.074844 11.841065 5.649345 12.851988 4.503627 2.187280 1.105503 14.232350 2.133829 3.518900 2.752493 7.645310 8.421484 9.499339 10.136939 8.152668 7.384977 10.673852 10.049112 6.389590 5.379987 12.335990 11.798954 6.563976 5.666499 12.518507 13.032658 4.649638 4.770353 2.487035 1.797857 0.000000 12.617884 14.459301 7.361051 6.100676 8.673854 4.781081 9.938188 3.540772 11.244310 2.204844 12.507418 13.528103 13.880196 1.105693 13.679245 12.052834 14.527383 7.456817 7.469491 6.260677 6.276058 8.811567 8.776409 4.939146 4.937183 10.028990 10.003054 3.821844 3.817648 11.388016 11.313303 2.530267 2.530826 13.425137 12.612239 13.793968 13.387828 14.970074 0.000000 12.076953 13.968670 6.731814 5.322248 7.871198 4.287472 9.252780 2.845005 10.433705 2.198670 11.791594 13.421227 13.597597 1.106602 13.235147 11.980886 14.435702 7.072931 6.864891 5.488195 5.215679 7.814834 7.968710 4.480330 4.815877 9.364323 9.495711 2.621026 3.161461 10.432354 10.489382 3.108685 2.549367 12.630500 11.930188 13.788805 13.102743 14.684694 1.787221 0.000000 11.833820 13.838617 6.718772 5.318484 7.860644 4.281956 9.227928 2.843946 10.412631 2.197880 11.752001 12.971820 13.159550 1.106528 12.979599 11.572636 14.100910 6.827808 7.075123 5.192552 5.512288 8.011373 7.763764 4.813958 4.466812 9.501369 9.296020 3.169897 2.613779 10.572712 10.327796 2.547611 3.108462 12.605459 12.002737 13.206849 12.561666 14.226022 1.787259 1.785518 0.000000 4.443584 4.758293 6.177779 7.531069 6.297930 7.864549 5.244740 9.323217 5.973777 9.934748 5.482419 2.193561 3.534608 11.416475 4.109617 1.105462 2.818685 5.357408 6.169220 7.769804 8.355217 7.248350 6.608093 7.876125 7.224632 5.199478 4.279803 10.011105 9.504419 6.942631 6.346749 9.429304 9.948526 6.375386 5.303381 2.488416 3.807407 4.356842 11.935825 12.016098 11.585575 0.000000 3.218825 4.331654 5.182329 6.499787 5.054807 7.084943 4.067762 8.491145 4.681586 9.311474 4.395857 2.206692 2.784693 10.730659 3.323860 1.105652 3.525916 4.374193 5.449612 6.554744 7.320109 6.062869 5.153149 7.299274 6.507157 4.368953 2.996460 9.142431 8.521728 5.742688 4.836987 8.873966 9.479002 5.283717 4.550800 2.538600 2.601750 3.810351 11.374646 11.287586 10.779787 1.791647 0.000000 2.991373 3.372313 5.306451 6.797993 5.117842 7.403709 3.829073 8.914164 4.400743 9.731672 3.802330 2.201505 2.900598 11.221676 2.807622 1.106194 2.808723 4.735141 5.239126 7.105481 7.455067 5.944134 5.544755 7.371456 6.991546 3.695939 3.030497 9.436131 9.140555 5.304965 4.933892 9.414513 9.710148 4.727885 3.528559 3.095987 3.310153 3.875699 11.856180 11.675852 11.428055 1.785797 1.786269 0.000000 4.825512 3.510557 9.053586 10.528272 8.613396 11.191094 7.191860 12.674190 7.116201 13.478256 5.893581 2.203447 2.829375 14.952626 3.537709 3.523634 1.105820 8.462254 9.050974 10.697678 11.173138 9.372454 8.845945 11.205046 10.705758 7.154386 6.459270 13.225797 12.803738 7.975282 7.445168 13.071287 13.493240 6.230919 5.687412 2.503396 3.793938 2.544665 15.562446 15.457851 15.087026 3.815603 4.382014 3.842821 0.000000 5.181941 4.266387 8.363279 9.820521 8.218295 10.269630 6.889225 11.768249 7.193553 12.415444 6.188401 2.192774 3.541725 13.918577 4.160846 2.780928 1.105898 7.691589 8.244786 10.097148 10.529486 9.034464 8.573266 10.190782 9.716202 6.709621 6.088663 12.377941 11.987717 8.071118 7.644628 11.954315 12.354588 6.793262 5.832054 2.519342 4.360384 3.769309 14.439395 14.469890 14.125888 2.588975 3.810899 3.110317 1.790037 0.000000 4.011901 2.619279 7.828274 9.352684 7.420273 10.015775 5.950683 11.537089 5.989232 12.352129 4.788722 2.200114 2.860322 13.853700 2.864317 2.852800 1.104287 7.356585 7.677297 9.662993 9.913473 8.094030 7.832133 9.913489 9.637133 5.715461 5.350203 12.008645 11.779680 6.755534 6.536326 12.039512 12.272274 5.277804 4.333931 3.095315 3.888855 3.111797 14.472755 14.284184 14.081852 3.236116 3.855847 2.657920 1.781969 1.792304 0.000000 C15H30O2 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 0 212.15929999999992 AuxInfo=1/0/N:14,16,17,10,8,6,4,3,5,7,9,11,13,12,15,2,1/E:(2,3)/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;;s12;s10;s1s2s13;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7943063 0.1014367 0.0924401 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= 13203 NPrTT= 64708 LenC2= 10359 LenP2D= 31666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.33D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.548089844841 -738.727691667423 -0.179601822582 -738.866904820297 -0.139213152874 -737.637306734468 1.229598085829 -738.926520873565 -1.289214139098 -739.051706613068 -0.125185739503 -739.057349509638 -0.005642896570 -739.058163577409 -0.000814067771 -739.058216863854 -0.000053286445 -739.058393423418 -0.000176559564 -739.058392139437 0.000001283981 -739.058393793966 -0.000001654528 -739.058393817945 -0.000000023979 -739.058393836664 -0.000000018720 -739.058393839623 -0.000000002958 -739.058393839654 -0.000000000031 -739.058393839644 0.000000000010 -739.058393840 17 7.350624868625e+02 -4.068356348494e+03 1.419509597844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039638. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.58D+02 4.30D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 6.00D+01 2.85D+00. 141 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.42D-02 2.31D-02. 139 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.84D-05 3.31D-04. 52 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 7.15D-10 2.00D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.42D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 617 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.118 1.712 165.087 -3.917 0.377 139.996 267.578 7.026 254.753 -15.893 8.752 252.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2876.600S 2017-09-10T09:44:28.000+02:00 -18.79797 -18.75225 -10.02001 -9.94908 -9.91199 -9.90607 -9.89843 -9.88807 -9.88692 -9.88546 -9.88499 -9.88411 -9.88339 -9.88295 -9.88118 -9.87727 -9.87521 -0.99776 -0.92044 -0.73855 -0.73061 -0.71851 -0.69670 -0.66802 -0.64647 -0.62113 -0.61006 -0.58224 -0.54746 -0.52481 -0.51321 -0.50842 -0.50647 -0.49118 -0.43917 -0.42781 -0.42353 -0.41035 -0.40594 -0.40068 -0.38730 -0.38052 -0.37696 -0.37385 -0.36684 -0.35544 -0.35297 -0.34855 -0.33639 -0.33255 -0.32531 -0.32176 -0.31680 -0.30592 -0.29755 -0.29674 -0.29221 -0.28817 -0.28549 -0.28289 -0.28212 -0.27847 -0.27497 -0.27207 -0.26939 -0.25589 -0.24761 -0.21694 -0.04145 0.05663 0.08008 0.08508 0.08776 0.09220 0.09638 0.09840 0.10801 0.11547 0.11955 0.12970 0.13256 0.13467 0.14111 0.14344 0.14686 0.15025 0.15171 0.15842 0.15928 0.16158 0.16516 0.16771 0.17079 0.17726 0.17982 0.18294 0.18663 0.18836 0.19457 0.19635 0.19914 0.20050 0.20554 0.20807 0.20956 0.21506 0.22518 0.22959 0.23284 0.23858 0.24112 0.24455 0.25284 0.25960 0.26136 0.27419 0.28096 0.28251 0.29383 0.29704 0.30181 0.30947 0.31094 0.31200 0.31964 0.32711 0.33298 0.33890 0.34108 0.34646 0.34906 0.35804 0.35920 0.36976 0.38282 0.38405 0.39900 0.41191 0.42431 0.42843 0.43155 0.44787 0.45203 0.46006 0.47280 0.47579 0.48172 0.48818 0.49479 0.50490 0.51136 0.51670 0.52087 0.52608 0.54554 0.55253 0.58723 0.60291 0.63207 0.68130 0.71776 0.75615 0.77039 0.81411 0.82620 0.84102 0.85726 0.86739 0.88187 0.89566 0.90737 0.94479 0.94637 0.96311 0.96889 0.97957 0.98260 0.98931 0.99509 1.00802 1.01980 1.02087 1.03947 1.05764 1.07542 1.08219 1.08578 1.08809 1.10967 1.12495 1.12614 1.13436 1.13729 1.14251 1.15854 1.16125 1.17421 1.17698 1.18006 1.18837 1.20322 1.22393 1.23651 1.27649 1.29137 1.30691 1.32154 1.37320 1.39456 1.46421 1.55408 1.68513 1.74961 22.40005 22.47746 22.52751 22.54064 22.56518 22.59521 22.62234 22.63415 22.64036 22.64825 22.66204 22.66755 22.68303 22.69402 22.69546 41.51696 41.55214 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 47 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269610 -0.249310 -0.383641 -0.381333 -0.372520 -0.372111 -0.363647 -0.353595 -0.407841 -0.356313 -0.286623 -0.054603 -0.507282 -0.696592 0.268289 -0.691469 -0.691574 0.192926 0.193578 0.191550 0.192137 0.188403 0.192812 0.190037 0.189040 0.188345 0.217738 0.187912 0.187477 0.196872 0.214834 0.194612 0.195008 0.228095 0.225058 0.208921 0.232348 0.223319 0.215122 0.209694 0.209616 0.211144 0.214888 0.219783 0.210037 0.204494 0.243980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.269610 -0.249310 0.002862 0.002353 0.008694 0.006966 0.042437 0.021795 0.003865 0.033306 0.166530 0.154318 -0.051616 -0.062160 0.268289 -0.045654 -0.033063 0.00000 -6.93906440e-01 1.43709209e-01 4.04234226e-01 2.07118318e+02 1.71164024e+00 1.65087143e+02 -3.91680932e+00 3.77058161e-01 1.39996340e+02 -5.9821 -1.0614 -0.0008 0.0007 0.0014 8.0927 13.0096 24.6991 27.0430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8358 23.6773 25.9921 29.0761 42.0966 48.6538 68.0888 73.0918 93.1040 110.1783 119.9673 133.0055 146.5841 152.5664 172.0781 192.5976 209.0234 225.3377 226.3384 241.5439 244.4128 291.7459 321.8718 358.3446 359.5390 416.2305 433.4637 461.2413 467.0562 511.3661 579.8643 718.4792 721.8523 728.4530 736.0222 751.1853 784.8721 791.8015 831.3399 865.7512 886.6104 890.6215 900.3699 912.4589 929.0737 954.3343 964.5336 968.2265 986.1888 1007.4632 1014.4892 1028.3620 1057.6287 1063.2540 1071.8698 1078.4898 1079.4869 1089.5918 1105.4513 1123.5167 1145.9295 1168.5284 1184.4571 1189.4995 1196.9682 1214.9611 1225.3975 1246.1132 1249.6891 1257.1527 1268.5249 1275.9562 1279.7305 1285.3738 1288.8875 1294.6468 1296.5666 1320.5741 1328.7318 1342.9407 1345.6864 1353.7638 1355.6119 1361.9580 1364.8961 1384.9050 1390.0636 1402.4633 1450.4457 1451.7098 1459.6443 1459.9285 1463.4385 1465.5490 1467.0888 1470.7509 1473.2081 1476.4399 1476.5549 1479.6007 1484.1326 1484.9566 1486.1966 1488.6499 1630.5021 2948.6083 2949.5584 2950.7212 2954.1248 2959.9626 2964.5955 2967.7743 2971.5055 2972.0753 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