Gaussian 09 GINC-KIMIK2106 CBGUSER 000135071 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.1199609999998 0 1 AuxInfo=1/0/N:21,20,9,8,11,10,13,12,15,14,17,16,19,18,7,4,5,6,3,2,1/E:(16,17)/CRV:1.3,13.3,14.3,15.1,18.1,21.4/rA:48P4OOOOO1O1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s8;s9;s10;s11;s12;s13;s2s14;s3s15;s3s7;s18;s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31642.inp" -scrdir="/scratch/" chk=000135071.chk nprocshared=8 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 000135071 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 31 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 1 1 2 3 3 4 5 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 2 4 5 6 16 17 18 42 43 18 9 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 38 39 40 41 19 20 21 44 45 46 47 48 1.6175 1.617 1.6171 1.5007 1.4203 1.4204 1.3659 0.9808 0.9808 1.2229 1.5304 1.53 1.0965 1.0968 1.5297 1.0968 1.0968 1.5316 1.0969 1.0971 1.53 1.0967 1.0969 1.5331 1.0974 1.0975 1.5314 1.0966 1.0968 1.525 1.0974 1.0974 1.5239 1.096 1.0969 1.0948 1.0948 1.0965 1.0962 1.4895 1.4981 1.3411 1.0947 1.0949 1.0952 1.0855 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 17 1 1 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 2 2 2 14 14 38 3 3 3 15 15 40 3 3 7 18 18 20 19 19 19 44 44 45 19 19 47 1 1 1 1 1 1 2 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 4 5 6 5 6 6 16 18 42 43 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 7 19 19 20 21 21 44 45 46 45 46 46 47 48 48 102.8112 103.7636 115.0282 103.3021 114.9804 115.3115 118.3818 116.1189 118.9386 118.9414 111.2132 109.8792 109.4803 109.4245 109.5741 107.1813 111.3201 109.6345 109.5111 109.4986 109.6284 107.155 113.4372 109.4365 109.2514 109.1139 108.6403 106.7417 111.3418 109.6373 109.475 109.6444 109.4942 107.1537 115.6743 108.4552 108.8867 108.6569 108.4162 106.3613 111.259 109.1416 109.7149 110.1275 109.3766 107.1298 114.4882 109.4584 109.4308 109.0416 108.655 105.3681 112.2336 109.8855 108.7016 109.3155 108.9618 107.6275 110.9874 109.2544 109.1441 109.5348 109.5033 108.3712 109.9518 109.6392 109.3471 109.8885 109.1673 108.8254 125.4518 109.9905 124.5577 120.3182 117.3136 122.3683 110.6037 110.2943 111.9941 108.5419 107.7292 107.5475 120.9856 122.2175 116.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 2 4 6 1 1 1 18 18 18 17 17 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 3 3 7 7 18 18 18 21 21 21 18 18 20 20 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 2 2 2 4 4 4 5 5 5 16 16 16 17 17 17 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 16 16 16 42 42 42 43 43 43 14 38 39 15 40 41 7 19 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 2 38 39 2 38 39 2 38 39 3 40 41 3 40 41 3 40 41 20 21 20 21 44 45 46 44 45 46 47 48 47 48 -54.261 53.1147 179.9963 -173.8283 78.4448 -48.0546 175.5999 -77.3923 48.8962 -179.9993 59.1132 -59.2232 179.9923 59.0742 -60.1625 0.0034 -179.9489 -178.6828 -57.3731 59.9274 -57.3716 63.9381 -178.7614 60.0858 -178.6045 -61.304 -176.3481 61.5495 -54.9889 62.0751 -60.0273 -176.5657 -55.1717 -177.2741 66.1875 -178.6538 59.8369 -57.4427 59.9573 -61.5521 -178.8317 -57.3324 -178.8418 63.8786 177.8332 -59.8491 55.4939 -59.8852 62.4325 177.7756 56.1321 178.4498 -66.2072 178.3762 -59.8958 57.2057 -60.1185 61.6094 178.711 57.1764 178.9044 -63.9941 176.1604 -61.0782 53.9257 53.9499 176.7113 -68.2848 -61.2507 61.5106 176.5145 178.6426 -59.4968 58.0466 57.49 179.3506 -63.106 -59.9891 61.8715 179.4149 179.2001 -60.078 58.6363 56.2135 176.9355 -64.3503 -58.144 62.5779 -178.7078 -60.8272 59.9408 179.2184 176.9876 -62.2444 57.0332 59.6182 -179.6138 -60.3362 29.9585 -150.0476 -149.9943 29.9996 -66.8624 53.2195 172.9581 113.144 -126.7741 -7.0355 179.9783 0.3025 -0.0279 -179.7037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 288 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 48 48 48 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= 17020 NPrTT= 83957 LenC2= 11391 LenP2D= 34627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.17D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00160 0.00208 0.00324 0.00343 0.00354 0.00360 0.00361 0.00371 0.00378 0.00425 0.00448 0.00640 0.00936 0.01406 0.01464 0.02132 0.02296 0.02859 0.03452 0.03470 0.03472 0.03477 0.03498 0.03519 0.03536 0.03669 0.03733 0.04754 0.04813 0.04814 0.04818 0.04821 0.04828 0.04834 0.04869 0.05328 0.05417 0.05553 0.05641 0.05962 0.07086 0.07314 0.08177 0.08307 0.08353 0.08418 0.08441 0.08445 0.08447 0.08549 0.09458 0.11362 0.11487 0.12023 0.12115 0.12207 0.12243 0.12276 0.12286 0.12301 0.12333 0.12412 0.13496 0.13566 0.13991 0.15547 0.15770 0.15864 0.16002 0.16017 0.16124 0.16173 0.17379 0.20784 0.21735 0.21884 0.21909 0.21913 0.21925 0.21952 0.21986 0.22073 0.22220 0.22539 0.24104 0.24665 0.24942 0.24992 0.25613 0.26559 0.29203 0.29297 0.29369 0.29419 0.29454 0.29484 0.29774 0.29874 0.29933 0.32626 0.32735 0.33963 0.33977 0.33979 0.34003 0.34013 0.34015 0.34027 0.34032 0.34036 0.34041 0.34044 0.34051 0.34058 0.34072 0.34082 0.34098 0.34127 0.34185 0.34222 0.34239 0.34256 0.34272 0.34770 0.35348 0.35416 0.37020 0.40699 0.44466 0.45875 0.47987 0.48328 0.51333 0.51433 0.56651 0.57976 0.91476 RFO step: Lambda=-2.34364541D-08. 1 2 0.00110712 0.00000073 0.00000052 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 3.21274 3.28912 3.24536 2.98661 2.83645 2.82414 2.64481 1.87354 1.86984 2.37542 2.92013 2.91970 2.09809 2.09792 2.92000 2.09770 2.09772 2.92049 2.09722 2.09702 2.91902 2.09813 2.09865 2.92495 2.09756 2.09705 2.91925 2.09277 2.09806 2.88576 2.09061 2.09096 2.88852 2.09680 2.09330 2.09205 2.08735 2.09038 2.08889 2.83873 2.86234 2.57309 2.08777 2.08806 2.08477 2.06983 2.07010 1.87031 1.74711 1.99931 1.71721 1.99850 2.09306 2.10673 2.02130 1.98141 2.01814 1.97596 1.90665 1.90740 1.90750 1.90789 1.85450 1.97638 1.90743 1.90817 1.90662 1.90722 1.85401 1.97465 1.90762 1.90825 1.90706 1.90737 1.85506 1.97611 1.90650 1.90643 1.90678 1.90992 1.85412 1.96310 1.90573 1.90617 1.91410 1.91412 1.85759 1.96811 1.91392 1.90953 1.90267 1.90709 1.85933 1.94760 1.92046 1.92056 1.90062 1.90416 1.86859 1.98723 1.91248 1.91749 1.87712 1.90327 1.86175 1.84791 1.89893 1.88995 1.95396 1.96042 1.90986 1.87211 1.88974 1.88645 1.96136 1.96371 1.88783 2.13823 1.94022 2.20473 2.07543 2.04466 2.16310 1.93752 1.93689 1.93313 1.85746 1.89862 1.89806 2.11919 2.10172 2.06227 -0.98774 0.79474 3.05803 -1.74457 2.73461 0.49331 -2.97784 -1.07158 1.10407 3.07653 0.97354 -1.10080 3.12611 1.00558 -1.03558 -0.00402 3.13663 3.14148 -1.01202 1.01049 -1.01175 1.11793 3.14044 1.01048 3.14016 -1.12051 3.13632 1.00712 -1.01680 1.00684 -1.12236 3.13690 -1.01613 3.13785 1.11393 3.12841 0.99938 -1.02177 0.99827 -1.13075 3.13128 -1.02326 3.13090 1.10975 -3.13466 -1.00561 1.01913 -1.00514 1.12391 -3.13454 1.01797 -3.13616 -1.11142 3.13097 -1.02855 1.00479 -1.02334 1.10032 3.13366 0.99991 3.12358 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0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00006 -0.00007 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00006 0.00005 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00173 0.00166 0.00158 0.00010 0.00021 0.00016 0.00079 0.00067 0.00086 -0.00136 -0.00142 -0.00143 -0.00080 -0.00085 -0.00083 0.00003 0.00001 -0.00017 -0.00016 -0.00017 -0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00016 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00025 -0.00025 -0.00025 0.00028 0.00028 0.00029 0.00032 0.00032 0.00033 0.00031 0.00031 0.00032 0.00014 0.00014 0.00014 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 0.00071 0.00072 0.00071 0.00070 0.00071 0.00070 0.00069 0.00070 0.00069 -0.00025 -0.00026 -0.00027 -0.00024 -0.00025 -0.00025 -0.00025 -0.00026 -0.00027 0.00028 0.00036 0.00038 0.00028 0.00036 0.00038 0.00030 0.00038 0.00040 -0.00009 -0.00007 -0.00001 -0.00009 -0.00007 -0.00001 -0.00008 -0.00006 0.00000 -0.00019 -0.00014 -0.00021 -0.00016 -0.00053 -0.00056 -0.00052 -0.00058 -0.00061 -0.00057 0.00001 0.00001 0.00007 0.00006 3.21275 3.28924 3.24527 2.98664 2.83643 2.82424 2.64477 1.87355 1.86981 2.37544 2.92014 2.91969 2.09808 2.09792 2.91999 2.09770 2.09772 2.92050 2.09722 2.09702 2.91902 2.09813 2.09865 2.92494 2.09755 2.09704 2.91924 2.09277 2.09805 2.88577 2.09061 2.09096 2.88850 2.09681 2.09330 2.09204 2.08736 2.09036 2.08889 2.83873 2.86234 2.57309 2.08777 2.08806 2.08476 2.06983 2.07010 1.87020 1.74703 1.99932 1.71720 1.99867 2.09303 2.10665 2.02130 1.98143 2.01835 1.97596 1.90665 1.90740 1.90751 1.90789 1.85450 1.97638 1.90742 1.90816 1.90663 1.90723 1.85402 1.97466 1.90765 1.90824 1.90706 1.90735 1.85507 1.97612 1.90651 1.90643 1.90677 1.90992 1.85412 1.96309 1.90574 1.90616 1.91410 1.91413 1.85760 1.96811 1.91390 1.90953 1.90268 1.90709 1.85934 1.94764 1.92044 1.92057 1.90062 1.90413 1.86859 1.98724 1.91248 1.91749 1.87710 1.90328 1.86174 1.84791 1.89898 1.88987 1.95398 1.96039 1.90988 1.87210 1.88973 1.88639 1.96141 1.96372 1.88785 2.13824 1.94024 2.20470 2.07542 2.04467 2.16310 1.93750 1.93690 1.93314 1.85744 1.89862 1.89808 2.11918 2.10170 2.06230 -0.98601 0.79641 3.05961 -1.74447 2.73482 0.49347 -2.97705 -1.07091 1.10493 3.07517 0.97213 -1.10223 3.12531 1.00473 -1.03641 -0.00399 3.13664 3.14131 -1.01218 1.01033 -1.01190 1.11779 3.14029 1.01032 3.14001 -1.12067 3.13634 1.00711 -1.01682 1.00685 -1.12238 3.13687 -1.01612 3.13783 1.11390 3.12817 0.99914 -1.02201 0.99803 -1.13099 3.13104 -1.02351 3.13065 1.10949 -3.13438 -1.00533 1.01941 -1.00482 1.12423 -3.13421 1.01828 -3.13585 -1.11111 3.13112 -1.02840 1.00494 -1.02319 1.10048 3.13382 1.00006 3.12372 -1.12612 -3.13819 -1.02633 1.02861 1.02069 3.13255 -1.09571 -1.01332 1.09854 -3.12971 3.13616 -1.04424 0.99579 1.00616 3.10895 -1.13421 -1.01947 1.08331 3.12334 -3.13991 -1.07304 1.08395 1.01991 3.08678 -1.03942 -1.01399 1.05288 -3.07332 -1.13837 0.93657 3.07264 3.02229 -1.18596 0.95011 1.00977 3.08471 -1.06241 0.00137 -3.14014 -3.14123 0.00044 -1.02987 1.03205 -3.14104 2.11164 -2.10963 0.00046 3.14143 0.00014 -0.00008 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.006175 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.821158e-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 R47 1 1 1 1 2 3 3 4 5 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 2 4 5 6 16 17 18 42 43 18 9 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 38 39 40 41 19 20 21 44 45 46 47 48 1.7001 1.7405 1.7174 1.5804 1.501 1.4945 1.3996 0.9914 0.9895 1.257 1.5453 1.545 1.1103 1.1102 1.5452 1.1101 1.1101 1.5455 1.1098 1.1097 1.5447 1.1103 1.1106 1.5478 1.11 1.1097 1.5448 1.1074 1.1102 1.5271 1.1063 1.1065 1.5285 1.1096 1.1077 1.1071 1.1046 1.1062 1.1054 1.5022 1.5147 1.3616 1.1048 1.105 1.1032 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 17 1 1 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 2 2 2 14 14 38 3 3 3 15 15 40 3 3 7 18 18 20 19 19 19 44 44 45 19 19 47 1 1 1 1 1 1 2 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 4 5 6 5 6 6 16 18 42 43 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 7 19 19 20 21 21 44 45 46 45 46 46 47 48 48 107.1606 100.1022 114.5518 98.3889 114.5058 119.9237 120.7067 115.8119 113.5265 115.631 113.2141 109.2432 109.2862 109.2914 109.3143 106.2548 113.2384 109.2877 109.33 109.2415 109.2758 106.2272 113.139 109.2987 109.3348 109.2668 109.2844 106.2872 113.2229 109.2346 109.2306 109.2502 109.4304 106.2334 112.4776 109.1904 109.2156 109.6697 109.671 106.4322 112.7645 109.6594 109.4079 109.0152 109.2683 106.5317 111.5892 110.0343 110.04 108.8973 109.1003 107.0625 113.8599 109.5769 109.864 107.5509 109.0495 106.6702 105.8772 108.8005 108.2859 111.9536 112.3237 109.4271 107.2638 108.274 108.0858 112.3775 112.5126 108.1647 122.5117 111.1666 126.3217 118.9133 117.1502 123.9365 111.0115 110.9755 110.7599 106.4247 108.7832 108.751 121.4207 120.4199 118.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 2 4 6 1 1 1 18 18 18 17 17 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 3 3 7 7 18 18 18 21 21 21 18 18 20 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 4 4 4 5 5 5 16 16 16 17 17 17 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 16 16 16 42 42 42 43 43 43 14 38 39 15 40 41 7 19 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 2 38 39 2 38 39 2 38 39 3 40 41 3 40 41 3 40 41 20 21 20 21 44 45 46 44 45 46 47 48 47 -56.5934 45.5354 175.2125 -99.9565 156.6816 28.2643 -170.6179 -61.3968 63.2587 176.2722 55.78 -63.0711 179.1131 57.6155 -59.3343 -0.2302 179.7157 179.9937 -57.9844 57.897 -57.9691 64.0527 179.9342 57.896 179.9178 -64.2007 179.6981 57.7035 -58.2586 57.6879 -64.3067 179.7312 -58.2199 179.7855 63.8235 179.2444 57.2605 -58.5433 57.1967 -64.7872 179.4091 -58.6286 179.3874 63.5837 -179.603 -57.617 58.3916 -57.5905 64.3954 -179.5959 58.3255 -179.6885 -63.6799 179.3916 -58.9314 57.5704 -58.6332 63.0438 179.5456 57.2907 178.9677 -64.5305 -179.8452 -58.8452 58.8943 58.441 179.441 -62.8195 -58.0983 62.9017 -179.3589 179.703 -59.8155 57.0698 57.6623 178.1437 -64.971 -58.3969 62.0845 178.9698 -179.9193 -61.5013 62.084 58.4206 176.8385 -59.5762 -58.1143 60.3037 -176.1111 -65.2188 53.6656 176.0495 173.1695 -67.9462 54.4377 57.86 176.7443 -60.8717 0.0895 -179.9086 -179.9672 0.0347 -58.9768 59.1642 -179.9387 121.0211 -120.8378 0.0593 179.9897 0.0074 -0.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.1199609999998 AuxInfo=1/0/N:21,20,9,8,11,10,13,12,15,14,17,16,19,18,7,4,5,6,3,2,1/E:(16,17)/CRV:1.3,13.3,14.3,15.1,18.1,21.4/rA:48P4OOOOO1O1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s8;s9;s10;s11;s12;s13;s2s14;s3s15;s3s7;s18;s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617509 0.000000 14.256686 12.754117 0.000000 1.617028 2.528054 14.274380 0.000000 1.617081 2.544778 14.477469 2.536339 0.000000 1.500701 2.631032 15.353489 2.629922 2.634790 0.000000 16.316428 14.782854 2.301838 16.430977 16.506179 17.367054 0.000000 7.740291 6.342282 6.686036 7.810343 7.822288 8.971440 8.778262 0.000000 9.028763 7.545556 5.300974 9.170465 9.187131 10.168353 7.337181 1.530357 0.000000 6.515182 5.021718 7.765534 6.725930 6.769903 7.645377 9.809233 1.530017 2.525354 0.000000 10.266308 8.851472 4.333963 10.304998 10.308190 11.482450 6.402255 2.526690 1.529682 3.885792 0.000000 5.180916 3.811775 9.160000 5.336474 5.340259 6.431044 11.241089 2.559457 3.906835 1.531588 5.085553 0.000000 11.548866 10.071467 2.940215 11.651071 11.651719 12.693562 4.918002 3.887154 2.526681 5.052035 1.529951 6.399565 0.000000 3.948045 2.427831 10.341053 4.357780 4.375350 5.053243 12.373196 3.952345 5.117736 2.594399 6.440317 1.533126 7.643719 0.000000 12.791300 11.367345 2.411819 12.818165 12.801369 13.997896 4.217073 5.053035 3.887432 6.374360 2.526888 7.611010 1.531442 8.949189 0.000000 2.611088 1.420328 11.689507 2.962251 2.973343 3.921664 13.763378 5.130660 6.446731 3.956796 7.657119 2.571805 8.957942 1.524962 10.182556 0.000000 14.079416 12.607215 1.420385 14.154765 14.143479 15.229218 2.714828 6.381139 5.063053 7.588382 3.890317 8.918376 2.536457 10.179619 1.523878 11.483414 0.000000 15.452412 13.923528 1.365851 15.502786 15.714547 16.501404 1.222854 7.967540 6.536013 8.969625 5.658166 10.403178 4.210445 11.523500 3.678214 12.908841 2.364570 0.000000 15.675897 14.140678 2.339878 15.664574 16.082474 16.666518 2.404207 8.454534 7.042001 9.321115 6.353455 10.766765 5.003959 11.795247 4.736076 13.192572 3.661656 1.489466 0.000000 14.596629 13.062675 2.793249 14.560797 15.113248 15.536062 3.685430 7.702835 6.337451 8.409121 5.910003 9.849424 4.728628 10.779687 4.877204 12.179390 4.186855 2.591488 1.498145 0.000000 16.964297 15.432711 3.511666 16.922829 17.396337 17.943249 2.861314 9.774287 8.375497 10.642688 7.652189 12.081009 6.306447 13.101733 5.902832 14.493966 4.724098 2.418723 1.341099 2.488821 0.000000 7.850592 6.547251 6.787358 7.692737 7.976636 9.141480 8.987854 1.096516 2.164613 2.158513 2.749157 2.819978 4.181107 4.263360 5.176964 5.269539 6.564540 8.104539 8.512770 7.733467 9.794413 0.000000 7.806791 6.494838 7.076669 7.948844 7.661435 9.089134 9.076860 1.096759 2.159705 2.160606 2.764731 2.768951 4.174647 4.207459 5.168342 5.227910 6.556139 8.374318 9.020954 8.409758 10.340435 1.765141 0.000000 9.157499 7.638942 5.133215 9.239200 9.501441 10.226685 7.219036 2.161709 1.096804 2.743647 2.159380 4.198576 2.763972 5.247248 4.190816 6.632072 5.195431 6.300141 6.581483 5.689812 7.900099 2.520985 3.066030 0.000000 9.132225 7.609513 5.504007 9.461559 9.246086 10.195969 7.325635 2.160099 1.096759 2.762115 2.161006 4.172732 2.745038 5.217910 4.162112 6.609675 5.172821 6.640746 7.228255 6.586218 8.568491 3.068268 2.495960 1.765074 0.000000 6.679970 5.155740 7.667368 6.792018 7.177614 7.717255 9.743547 2.158984 2.774132 1.096943 4.179918 2.156227 5.191959 2.841569 6.572511 4.237675 7.692831 8.818581 8.996319 7.950622 10.289439 2.485324 3.064673 2.538594 3.130158 0.000000 6.688822 5.141484 7.863008 7.145743 6.896943 7.706177 9.758378 2.156719 2.718998 1.097086 4.156119 2.150228 5.132991 2.805979 6.523222 4.249890 7.631832 8.999689 9.407166 8.535668 10.739233 3.061331 2.525919 3.015330 2.498975 1.760739 0.000000 10.356606 9.003872 4.468958 10.222995 10.438801 11.619909 6.669856 2.764928 2.161080 4.175148 1.096706 5.229849 2.161406 6.639427 2.767070 7.758510 4.176441 5.828199 6.402624 5.916262 7.650168 2.532814 3.114616 2.499135 3.066837 4.349379 4.690615 0.000000 10.313789 8.961030 4.915688 10.401479 10.183364 11.574961 6.813386 2.743421 2.159155 4.173795 1.096906 5.188499 2.159636 6.599624 2.741357 7.718539 4.172350 6.222263 7.092734 6.808386 8.365470 3.053312 2.526182 3.064422 2.514108 4.710785 4.368653 1.765099 0.000000 5.284361 4.085125 9.270427 5.101503 5.499417 6.613603 11.443017 2.788197 4.215645 2.148042 5.222389 1.097368 6.611025 2.151997 7.723042 2.764117 9.083248 10.546533 10.852623 9.913272 12.138550 2.602201 3.089448 4.419367 4.724744 2.483663 3.049395 5.134369 5.375582 0.000000 5.329628 4.108692 9.412357 5.587057 5.152874 6.640571 11.437225 2.761211 4.163462 2.153684 5.174613 1.097459 6.542486 2.148948 7.651350 2.816014 9.006456 10.680785 11.181966 10.379354 12.508224 3.123547 2.516980 4.701519 4.324769 3.057444 2.508837 5.392691 5.042940 1.757022 0.000000 11.661587 10.153255 2.601434 11.716638 11.912500 12.752590 4.720963 4.182485 2.757999 5.173496 2.154878 6.591286 1.096583 7.741787 2.168773 9.103210 2.768739 3.813747 4.314228 3.802068 5.643357 4.381663 4.713364 2.541008 3.077636 5.079138 5.304957 2.494400 3.061379 6.751828 6.906405 0.000000 11.612467 10.102121 3.314662 11.864528 11.681442 12.697727 4.923879 4.163906 2.745487 5.159887 2.162403 6.550148 1.096837 7.694670 2.159389 9.059309 2.776852 4.392720 5.279633 5.069017 6.577323 4.702611 4.347767 3.081643 2.506649 5.376006 5.004993 3.067929 2.516719 6.932344 6.631932 1.764673 0.000000 4.198318 2.650436 10.455944 4.957395 4.516400 5.123421 12.374403 4.257944 5.251582 2.856513 6.633306 2.162299 7.731149 1.097354 9.082967 2.149795 10.244493 11.591643 11.915307 10.936102 13.233114 4.805351 4.411113 5.443008 5.119318 3.216963 2.626930 7.000823 6.738819 3.059539 2.483692 7.873305 7.625306 0.000000 4.202545 2.659134 10.270679 4.482034 4.976116 5.134122 12.316227 4.245418 5.241657 2.802992 6.631629 2.161993 7.737421 1.097417 9.100565 2.144866 10.260366 11.404975 11.539968 10.424815 12.817533 4.470412 4.744311 5.139211 5.399405 2.608203 3.079286 6.775079 6.961481 2.532769 3.057138 7.679329 7.828494 1.745512 0.000000 12.829365 11.451428 3.351505 12.899706 12.701429 14.071728 4.815344 5.169597 4.176470 6.553719 2.765868 7.682251 2.165279 9.063417 1.096022 10.229768 2.151366 4.498078 5.690329 5.934470 6.803500 5.355775 5.049680 4.722030 4.349028 6.922268 6.655211 3.114398 2.525180 7.833913 7.565015 3.074133 2.504367 9.155470 9.342382 0.000000 12.854746 11.478227 2.655354 12.743121 12.894801 14.103250 4.622824 5.163302 4.166409 6.545870 2.736388 7.697269 2.150769 9.085050 1.096918 10.249084 2.147497 3.946851 4.818400 4.902379 5.917475 5.051950 5.346500 4.371735 4.687865 6.676479 6.867990 2.520706 3.045819 7.652584 7.786573 2.506332 3.057688 9.346542 9.199966 1.769926 0.000000 2.843776 2.059509 11.762926 2.551939 3.322217 4.221825 13.914514 5.259390 6.636289 4.233242 7.754249 2.821077 9.107327 2.154233 10.269822 1.094835 11.608830 13.007028 13.236133 12.198047 14.513468 5.168184 5.432429 6.757898 6.968968 4.391773 4.765929 7.700154 7.863168 2.567117 3.184343 9.206977 9.336310 3.055572 2.486866 10.356498 10.219110 0.000000 2.842914 2.058126 11.921645 3.325229 2.564297 4.220472 13.962050 5.258788 6.637261 4.263830 7.745422 2.809515 9.094333 2.153822 10.243993 1.094822 11.586614 13.169051 13.566993 12.643434 14.884944 5.451654 5.124693 6.991318 6.746172 4.782903 4.480725 7.890666 7.650761 3.079725 2.609623 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10.395841 1.107064 11.751378 13.147718 13.393205 12.378283 14.654900 5.183404 5.489650 6.822413 7.058378 4.452422 4.799271 7.757213 7.977229 2.611644 3.163486 9.308766 9.482677 3.095573 2.527398 10.514828 10.332736 0.000000 3.036956 2.124486 12.099403 3.713678 2.631606 4.436027 14.149804 5.314781 6.717493 4.274725 7.858927 2.840685 9.236845 2.198515 10.412880 1.104580 11.771704 13.372861 13.791525 12.934307 15.059912 5.497599 5.203777 7.063823 6.838283 4.801997 4.456075 7.975660 7.788467 3.177467 2.620050 9.498610 9.331420 2.523725 3.098260 10.374234 10.499765 1.805308 0.000000 14.432405 12.796195 2.119861 14.811698 14.508608 15.480208 2.666147 6.711985 5.296645 7.841899 4.273258 9.227634 2.821001 10.396095 2.201701 11.734527 1.106180 2.697994 4.088650 4.726902 5.056966 7.052778 6.854647 5.450878 5.191312 7.944755 7.775041 4.798385 4.486458 9.472053 9.335063 3.107170 2.606819 10.361368 10.485887 2.563344 3.102085 11.990396 11.887843 0.000000 15.226136 13.646633 2.116844 15.438105 15.234282 16.382645 2.689873 7.350008 6.095311 8.664211 4.770582 9.928668 3.543489 11.230647 2.202771 12.471318 1.105395 2.707226 4.089561 4.718007 5.062343 7.454923 7.442394 6.274862 6.259881 8.790200 8.784099 4.937720 4.907522 9.999960 10.001174 3.837488 3.814244 11.338309 11.337954 2.476468 2.539617 12.594567 12.603926 1.791067 0.000000 2.321643 3.306692 15.005292 0.991437 3.499488 2.895845 17.176895 8.711588 10.004570 7.536370 11.218482 6.263463 12.514271 5.180897 13.744252 4.010500 15.041729 16.201502 16.251582 15.104570 17.443198 8.534634 9.009036 9.921042 10.332162 7.427638 7.962747 11.076315 11.456524 6.023153 6.666568 12.452607 12.780114 5.770198 5.011330 13.956739 13.633767 3.550168 4.566544 15.284859 15.921390 0.000000 2.323481 3.537637 15.582809 2.836676 0.989479 3.190539 17.657981 8.798374 10.223214 7.750498 11.336831 6.296631 12.739926 5.396929 13.882226 3.933420 15.265922 16.861120 17.229240 16.301192 18.491967 8.863355 8.651099 10.521053 10.343575 8.141008 7.902870 11.378885 11.227619 6.394918 6.083855 12.986040 12.843678 5.599589 5.935442 13.808980 13.914489 4.038599 3.514685 15.396432 16.074811 3.661216 0.000000 14.757090 13.216999 2.692445 14.666463 15.206561 15.802906 4.093737 7.656006 6.478081 8.631678 5.720721 9.886401 4.753028 10.955532 4.492337 12.217821 4.082431 2.889495 2.171380 1.104799 3.267229 7.406100 8.316124 5.916826 7.021669 8.218521 9.051765 5.394456 6.577875 9.688279 10.409541 3.944815 5.455823 11.302692 10.642259 5.548740 4.095354 12.114166 12.713606 4.806570 4.452989 14.891546 16.056711 0.000000 13.925630 12.327192 2.695939 13.990228 14.469300 14.855890 4.093995 7.036255 5.727015 7.797708 5.306153 9.171566 4.240694 10.088930 4.490204 11.453681 4.088518 2.890321 2.171046 1.104954 3.265960 6.986115 7.787338 5.025641 6.088976 7.296989 8.073006 5.252915 6.265905 9.127585 9.762475 3.233788 4.698967 10.316925 9.718619 5.589009 4.455810 11.470314 11.994416 4.474357 4.804615 14.192686 15.366579 1.769704 0.000000 15.349415 13.794076 3.834344 15.297652 15.965226 16.262076 4.619110 8.673256 7.440582 9.422922 6.960408 10.734765 5.922051 11.624203 5.919577 12.946402 5.327684 3.526144 2.167016 1.103214 2.667684 8.504225 9.447011 6.703044 7.863419 8.851400 9.766000 6.761913 7.902336 10.593192 11.372061 4.961287 6.427494 11.917071 11.176372 7.001989 5.713015 12.879134 13.541626 5.790372 5.780824 15.431223 16.843464 1.795149 1.794914 0.000000 17.436031 15.827159 4.538518 17.511389 18.014204 18.303087 3.970262 10.520055 9.134644 11.309448 8.535660 12.717008 7.220734 13.609480 6.962391 14.999142 5.877605 3.466061 2.146784 2.796827 1.095308 10.498729 11.186274 8.518795 9.351581 10.816749 11.491305 8.522334 9.340958 12.693560 13.276386 6.424072 7.475341 13.774986 13.214538 7.918716 6.970132 15.030426 15.537909 6.080859 6.083103 17.672417 18.920217 3.569617 3.567865 2.465062 0.000000 17.813075 16.165183 4.001291 18.007171 18.247806 18.719348 2.542308 10.526509 9.062349 11.430712 8.301760 12.882295 6.842008 13.860119 6.362359 15.273107 5.015819 2.631136 2.136468 3.531835 1.095452 10.623982 11.038266 8.641756 9.144963 11.098448 11.501905 8.437020 8.936804 12.955874 13.306839 6.275529 6.934554 13.933779 13.599602 7.154796 6.556598 15.390571 15.696904 5.036102 5.047984 18.260887 19.162693 4.182358 4.181320 3.759396 1.879415 0.000000 0.8026304 0.0379970 0.0369649 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= 238 239 239 239 241 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 83957 LenC2= 11250 LenP2D= 34109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.22D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 238 239 239 239 240 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1340.09764999110 -1340.05138144213 0.046268548963 -1340.57527324423 -0.523891802096 -1338.65703673894 1.918236505285 -1340.71313039359 -2.056093654645 -1340.86819693971 -0.155066546123 -1340.87701872989 -0.008821790178 -1340.88456111276 -0.007542382873 -1340.88470857821 -0.000147465450 -1340.88472394636 -0.000015368148 -1340.88483694767 -0.000113001314 -1340.88483539005 0.000001557623 -1340.88483744271 -0.000002052655 -1340.88483743341 0.000000009298 -1340.88483745969 -0.000000026278 -1340.88483746482 -0.000000005134 -1340.88483746521 -0.000000000392 -1340.88483746521 0.000000000000 -1340.88483747 18 1.336832708212e+03 -6.522899579167e+03 2.158010249621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 2818572288 MDV= 2129065127 LenX= 2129065127 LenY= 2128990702 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56886472e-01 1.06520670e+00 1.73713307e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 15 8 8 8 8 8 8 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 0.006616548 -0.009816264 -0.010136882 0.016750725 -0.018057624 -0.023069120 -0.013380752 -0.018772143 0.010757624 0.005995888 -0.009088530 0.061425777 -0.003373817 0.061442701 -0.005244479 -0.057200045 -0.046504579 -0.041531346 0.028022594 0.032921067 -0.021434350 -0.002754254 -0.006607690 -0.005843881 -0.002222946 0.006783366 0.008193372 -0.008079618 -0.000282093 -0.001406248 0.002260312 -0.005920563 -0.008292961 -0.006631987 0.003874036 0.005578024 -0.001110044 0.005652074 0.005843144 0.000613393 -0.010527963 -0.009359586 0.002365141 -0.013189039 -0.001195547 0.037138388 0.021067092 0.015552603 -0.011126826 0.037287866 -0.001897678 -0.009802381 -0.039288486 0.014599522 -0.004273731 -0.002518477 0.000081173 -0.003915206 -0.000625443 0.000840250 0.016123603 -0.005989490 0.002010455 0.000375249 -0.000070419 0.008142569 -0.001452747 0.007833765 -0.000573808 0.001406274 -0.007707956 0.000345335 0.000142350 0.000550834 -0.007661171 0.001861534 -0.007766688 0.000766729 0.001359827 -0.000101463 -0.008286228 0.000018046 -0.000667685 0.007818213 -0.001890907 0.007986220 -0.000190744 -0.000212672 0.000233880 0.009050962 -0.000311202 0.008599864 -0.000372185 0.002937191 -0.005951835 0.000544481 -0.000532132 0.000639939 -0.008218258 -0.001016229 0.001896544 -0.007006449 0.000484147 -0.007276200 0.001711664 0.000533306 0.007035577 -0.001529310 0.000451175 0.000873341 0.007515722 0.000093702 -0.000732615 0.008988059 -0.001264328 0.009141940 -0.000007653 0.002768661 0.001932893 -0.006995911 0.007440982 0.004208998 -0.000549501 -0.000487211 -0.003829630 0.004126361 -0.001717555 0.004125492 -0.003333464 -0.006509802 0.002472665 0.003043677 -0.006554107 0.000765330 -0.003967137 0.003843348 -0.004342565 0.000913819 0.001613474 -0.006855918 0.001822999 0.004604641 0.005165875 -0.001568640 0.061442701 0.013828534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1340.92954736369 -1340.92960438141 -0.000057017721 -1340.92970006793 -0.000095686522 -1340.92969229801 0.000007769922 -1340.92970092025 -0.000008622239 -1340.92970121100 -0.000000290758 -1340.92970122984 -0.000000018834 -1340.92970124011 -0.000000010268 -1340.92970124054 -0.000000000435 -1340.92970124058 -0.000000000035 -1340.92970124056 0.000000000011 -1340.92970124 11 1.334962625589e+03 -6.445486132458e+03 2.120713109610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 2818572288 MDV= 2129065127 LenX= 2129065127 LenY= 2128990702 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -76.535375 -18.809762 -18.809234 -18.805078 -18.802916 -18.760801 -18.753910 -10.023702 -9.961752 -9.953306 -9.932023 -9.908353 -9.902439 -9.902380 -9.901593 -9.896632 -9.894887 -9.892495 -9.892491 -9.892115 -9.891288 -6.503926 -4.720416 -4.720274 -4.719609 -1.002130 -1.002024 -0.948990 -0.944975 -0.923700 -0.894423 -0.744971 -0.740149 -0.729056 -0.707918 -0.677827 -0.642710 -0.628528 -0.609472 -0.590293 -0.569988 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0.05403 -0.00005 -0.00037 -0.00002 0.05820 -0.00003 -0.01797 -0.00014 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74226 1.22731 0.95379 1.02797 1.04981 0.20321 1.83049 1.82911 1.82890 0.16497 0.16566 0.16570 0.56678 0.54757 0.54627 0.27478 0.25803 0.23491 1.13246 0.85933 0.94049 0.96440 0.96434 1.22359 1.20770 0.28747 0.47126 0.46828 1.13241 0.85926 0.95015 0.90548 1.12088 1.06018 1.23205 0.31143 0.25985 0.44933 1.13240 0.85948 0.93971 0.95168 1.29173 1.07951 1.05706 0.56280 0.36229 0.43985 1.13235 0.85953 0.93634 0.95314 1.12553 1.03950 1.27664 0.41051 0.40787 0.54449 1.13276 0.85900 0.97254 0.99702 1.08996 1.11093 1.10400 0.43414 0.45251 0.43539 1.13253 0.85916 0.97576 0.85520 1.14069 1.20536 1.02972 0.35077 0.36512 0.33914 1.17431 0.81421 0.72338 0.62009 0.86011 0.89740 0.89428 0.05323 0.17490 0.17140 1.17431 0.81421 0.72336 0.62066 0.85891 0.89803 0.89503 0.05234 0.17584 0.17369 1.17431 0.81422 0.72384 0.61993 0.85550 0.90019 0.89645 0.04681 0.17600 0.17179 1.17431 0.81422 0.72340 0.62044 0.86012 0.89687 0.89521 0.04786 0.16738 0.17189 1.17430 0.81424 0.72282 0.62391 0.85656 0.89912 0.89695 0.06777 0.16447 0.16307 1.17430 0.81424 0.72381 0.61698 0.85609 0.90701 0.89340 0.04571 0.17619 0.15796 1.17427 0.81421 0.72520 0.61576 0.84533 0.91354 0.90967 0.03565 0.17581 0.16851 1.17428 0.81419 0.72414 0.62576 0.85340 0.90487 0.90877 0.04265 0.17632 0.18198 1.17447 0.81410 0.74908 0.63458 0.78584 0.88142 0.89540 0.03754 0.14977 0.14821 1.17444 0.81412 0.74774 0.62701 0.93065 0.68996 0.95389 0.11243 0.04461 0.18948 1.17464 0.81391 0.80672 0.25679 0.77754 0.90127 0.76515 0.11239 0.06919 0.14563 1.17446 0.81404 0.76416 0.36416 0.90281 0.85842 0.80261 -0.06690 -0.05813 0.10661 1.17420 0.81431 0.72491 0.72535 0.90219 0.91589 0.91152 0.18304 0.19983 0.20598 1.17446 0.81417 0.75810 0.63827 0.89813 0.92614 0.77658 0.15565 0.24631 0.24509 0.51377 0.29233 0.51374 0.29139 0.51365 0.29106 0.51372 0.29025 0.51363 0.28937 0.51357 0.28701 0.51367 0.29227 0.51371 0.29756 0.51346 0.29253 0.51337 0.28951 0.51244 0.27163 0.51346 0.29679 0.51133 0.26735 0.51177 0.27208 0.51077 0.29225 0.51151 0.27471 0.51395 0.26088 0.51292 0.24489 0.51182 0.26243 0.51320 0.25114 0.46909 0.13706 0.46741 0.12969 0.50650 0.25390 0.50668 0.25555 0.51028 0.27446 0.51293 0.25899 0.50727 0.23747 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 48 P O O O O O O 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 1.382479 -0.519328 -0.281017 -0.676492 -0.685897 -0.588249 -0.253450 -0.383284 -0.386364 -0.379024 -0.371688 -0.383218 -0.365678 -0.377956 -0.406357 -0.270408 -0.284326 0.176762 0.337760 -0.757205 -0.632891 0.193907 0.194872 0.195293 0.196028 0.197001 0.199413 0.194058 0.188732 0.194011 0.197119 0.215931 0.189747 0.221323 0.216151 0.196976 0.213785 0.225168 0.242187 0.225750 0.235668 0.393848 0.402901 0.239598 0.237769 0.215262 0.228079 0.255253 0.00000 -5.94439816e-02 2.40507855e-01 1.66221327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1511 0.6113 4.2249 4.2716 -178.8820 -125.8852 -140.9963 -20.1852 -20.3467 -6.9307 -30.2941 22.7026 7.5915 -20.1852 -20.3467 -6.9307 74.7460 -4.3306 1.5156 96.3406 34.8816 350.7351 84.3587 5.2929 20.7563 55.1369 -35149.9031 -1407.4423 -480.8359 -2344.0369 -2122.9238 -33.3291 -25.7390 -16.3341 7.5917 -5055.0391 -5864.3454 -329.9459 -433.0958 -142.9202 8.3442 0 -1340.9297012 6.05E-9 9.925E-6 -22.5229467,16.8788499,5.6440968,-15.0071748,-15.1272617,-5.1527699 C01 [X(C14H27O6P1)] -0.059444 0.2405079 1.6622133 @ 0.000028326 0.000021478 0.000040857 -0.000007837 0.000039840 -0.000032479 0.000017554 -0.000020238 0.000007729 0.000005286 0.000014006 -0.000000991 -0.000013007 -0.000027161 -0.000018388 -0.000020052 -0.000018724 -0.000026115 -0.000006219 -0.000007552 0.000008911 -0.000002367 0.000000275 0.000005431 0.000002511 -0.000003074 -0.000002249 0.000002049 -0.000001579 -0.000000468 -0.000001121 0.000001876 0.000007361 -0.000004551 -0.000005822 -0.000000328 0.000001944 -0.000001886 -0.000000075 0.000001730 0.000006993 0.000004967 0.000001577 -0.000001896 0.000006867 0.000000505 -0.000038221 0.000027902 -0.000007646 0.000020076 -0.000010228 -0.000010925 0.000017957 -0.000012853 0.000002839 0.000005682 -0.000006803 -0.000000914 -0.000007685 -0.000008868 0.000003355 0.000002294 0.000003453 0.000000704 -0.000003579 -0.000001016 0.000000006 0.000000619 0.000003071 -0.000001178 0.000002340 0.000001265 -0.000000376 0.000002979 0.000000921 -0.000003407 0.000000343 -0.000002325 0.000002394 0.000004007 0.000000423 0.000001675 -0.000001495 0.000000703 -0.000001749 -0.000000384 0.000002422 0.000001380 -0.000001216 -0.000000330 -0.000000693 0.000001253 0.000003170 -0.000001661 0.000000792 -0.000000282 -0.000000140 0.000004682 0.000002490 0.000005055 0.000000766 -0.000001882 -0.000004175 -0.000002503 -0.000002193 -0.000001410 0.000002508 0.000003259 0.000000534 -0.000002193 0.000000272 0.000000729 -0.000002444 -0.000002098 -0.000000169 0.000002025 -0.000005033 0.000001081 0.000003876 0.000006550 -0.000000806 -0.000001036 0.000007815 0.000000336 -0.000005722 -0.000003794 0.000006467 -0.000004686 0.000008874 0.000003054 -0.000003518 -0.000000015 -0.000000491 0.000003057 -0.000000244 0.000000097 -0.000000178 -0.000005622 -0.000001126 0.000000882 -0.000007523 0.000000830 0.000002188 -0.000002513 295.1199609999998 AuxInfo=1/0/N:21,20,9,8,11,10,13,12,15,14,17,16,19,18,7,4,5,6,3,2,1/E:(16,17)/CRV:1.3,13.3,14.3,15.1,18.1,21.4/rA:48P4OOOOO1O1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s8;s9;s10;s11;s12;s13;s2s14;s3s15;s3s7;s18;s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000135071 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H27O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.1199609999998 0 1 AuxInfo=1/0/N:21,20,9,8,11,10,13,12,15,14,17,16,19,18,7,4,5,6,3,2,1/E:(16,17)/CRV:1.3,13.3,14.3,15.1,18.1,21.4/rA:48P4OOOOO1O1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s8;s9;s10;s11;s12;s13;s2s14;s3s15;s3s7;s18;s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32055.inp" -scrdir="/scratch/" chk=000135071-Freq.chk nprocshared=8 mem=21GB #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 000135071 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 31 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000042 0.000015 0.121640 0.024961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.8807030924 272 624 272 87 87 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 48 48 48 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 0 295.1199609999998 AuxInfo=1/0/N:21,20,9,8,11,10,13,12,15,14,17,16,19,18,7,4,5,6,3,2,1/E:(16,17)/CRV:1.3,13.3,14.3,15.1,18.1,21.4/rA:48P4OOOOO1O1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s8;s9;s10;s11;s12;s13;s2s14;s3s15;s3s7;s18;s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.700108 0.000000 14.464548 12.849532 0.000000 1.740527 2.768748 14.632942 0.000000 1.717368 2.619921 14.703835 2.617434 0.000000 1.580449 2.760636 15.530721 2.794503 2.855717 0.000000 16.528222 14.879187 2.330242 16.801631 16.759321 17.529486 0.000000 7.886776 6.349437 6.803594 8.159969 7.934137 9.107403 8.892752 0.000000 9.178007 7.566947 5.416137 9.516064 9.327450 10.291437 7.435090 1.545268 0.000000 6.602620 4.987274 7.927705 7.024567 6.829985 7.718638 9.959865 1.545039 2.580146 0.000000 10.464648 8.908726 4.407557 10.698779 10.486672 11.659653 6.466161 2.580637 1.545197 3.962798 0.000000 5.312968 3.820680 9.296691 5.658352 5.410931 6.579058 11.385709 2.579188 3.962127 1.545457 5.159820 0.000000 11.755000 10.146516 3.014379 12.042283 11.861737 12.866851 4.965175 3.962518 2.579914 5.160027 1.544678 6.505354 0.000000 4.043010 2.416413 10.461008 4.637520 4.445760 5.159830 12.495887 3.957208 5.151724 2.571627 6.499883 1.547817 7.731534 0.000000 13.035992 11.470540 2.434285 13.245089 13.042020 14.215363 4.237744 5.153388 3.957611 6.500379 2.572761 7.732560 1.544800 9.057127 0.000000 2.783788 1.500983 11.789596 3.308927 3.021271 4.145404 13.873090 5.122227 6.468135 3.924806 7.702850 2.543047 9.032087 1.527077 10.275586 0.000000 14.327055 12.721939 1.494473 14.579359 14.401758 15.440968 2.740803 6.495643 5.155207 7.735268 3.948048 9.060599 2.575483 10.306791 1.528537 11.595285 0.000000 15.668600 14.033577 1.399572 15.863719 15.966445 16.677423 1.257017 8.108905 6.672916 9.153333 5.757472 10.565669 4.304695 11.664436 3.733179 13.032448 2.452287 0.000000 15.890476 14.270396 2.394507 16.000913 16.331529 16.848402 2.464464 8.629297 7.229017 9.552179 6.490690 10.956994 5.145958 11.965968 4.815625 13.340095 3.776736 1.502189 0.000000 14.901704 13.321889 2.739957 14.904159 15.419624 15.865100 3.787380 7.907962 6.622498 8.762447 6.021982 10.102079 4.909971 11.074999 4.833116 12.407985 4.230625 2.598278 1.514688 0.000000 17.094861 15.466341 3.639369 17.223465 17.583988 18.002146 2.874965 9.936693 8.512735 10.805546 7.816186 12.232440 6.431868 13.189179 6.072480 14.585922 4.890745 2.444856 1.361618 2.539896 0.000000 7.983239 6.540613 6.866732 8.016470 8.052439 9.283602 9.077198 1.110261 2.179774 2.180199 2.809039 2.805667 4.246182 4.244630 5.269483 5.238562 6.666672 8.206568 8.633098 7.784356 9.966107 0.000000 8.012867 6.549298 7.205931 8.357821 7.823811 9.286539 9.210807 1.110174 2.180268 2.180430 2.809109 2.810166 4.254329 4.251854 5.270731 5.245360 6.674566 8.535425 9.210634 8.610168 10.526039 1.776284 0.000000 9.265045 7.634780 5.223792 9.533804 9.609815 10.306940 7.287853 2.180198 1.110054 2.809219 2.179536 4.249148 2.802206 5.265636 4.246160 6.645713 5.273521 6.404579 6.743688 5.987300 7.999787 2.534576 3.095753 0.000000 9.290782 7.642242 5.661480 9.822915 9.419663 10.309519 7.452671 2.180753 1.110064 2.809203 2.179988 4.252549 2.813967 5.271446 4.247778 6.651421 5.283115 6.819860 7.467534 7.026294 8.686038 3.095830 2.536818 1.775711 0.000000 6.724506 5.090600 7.796222 7.051061 7.212284 7.740164 9.848550 2.179953 2.807033 1.109804 4.249599 2.179906 5.273082 2.793577 6.678903 4.212668 7.813109 8.958001 9.189002 8.291955 10.404710 2.536853 3.095716 2.578784 3.129301 0.000000 6.754153 5.096743 8.101853 7.430929 6.949773 7.739024 9.977755 2.180339 2.811906 1.109695 4.252982 2.180054 5.284537 2.799637 6.683978 4.215112 7.824806 9.265963 9.739400 9.076995 10.948294 3.095816 2.534349 3.137225 2.584118 1.775912 0.000000 10.531263 9.040367 4.515641 10.583525 10.568400 11.792349 6.727791 2.803353 2.179616 4.246661 1.110283 5.270153 2.179364 6.673487 2.804625 7.774055 4.231770 5.905612 6.508365 5.871959 7.866129 2.573823 3.123440 2.538710 3.095203 4.441974 4.783517 0.000000 10.563962 9.055530 5.002492 10.856007 10.407736 11.803151 6.891203 2.813452 2.179769 4.253273 1.110558 5.283315 2.181903 6.686402 2.796982 7.789513 4.230835 6.339469 7.242168 6.916615 8.548863 3.140084 2.584808 3.095089 2.531116 4.786482 4.444413 1.776362 0.000000 5.463373 4.138645 9.336631 5.457868 5.590850 6.828651 11.523888 2.803519 4.244764 2.179047 5.271802 1.109980 6.675815 2.187320 7.803980 2.778858 9.177492 10.634463 10.953913 9.999853 12.250311 2.571886 3.129512 4.436529 4.782047 2.535703 3.094493 5.145698 5.458424 0.000000 5.492473 4.137800 9.598533 5.935511 5.242042 6.818787 11.639134 2.809890 4.252245 2.179171 5.281112 1.109709 6.690223 2.187136 7.815042 2.776052 9.193316 10.899780 11.423644 10.663873 12.718908 3.132502 2.583873 4.785609 4.446780 3.094415 2.531281 5.451062 5.168670 1.777748 0.000000 11.831177 10.206658 2.650458 12.061161 12.091861 12.889310 4.742946 4.256988 2.821159 5.288808 2.182541 6.691147 1.107445 7.817589 2.174317 9.167439 2.802631 3.875387 4.437620 4.009350 5.736095 4.439361 4.793526 2.587921 3.155928 5.166603 5.479278 2.531553 3.097990 6.802674 7.047573 0.000000 11.847122 10.205832 3.420687 12.289835 11.940816 12.884093 4.977817 4.254566 2.807683 5.280105 2.181378 6.690401 1.110245 7.814542 2.179678 9.168578 2.813408 4.513398 5.458527 5.424755 6.642104 4.784844 4.455581 3.119154 2.584765 5.449638 5.168806 3.096336 2.542133 7.033667 6.822500 1.777299 0.000000 4.271168 2.620851 10.608437 5.219027 4.613757 5.175501 12.525539 4.258888 5.286462 2.814700 6.695028 2.189267 7.830242 1.106304 9.204436 2.156428 10.389284 11.768040 12.130389 11.339117 13.320860 4.790795 4.456256 5.462120 5.170963 3.131260 2.586920 7.040317 6.823555 3.104404 2.544487 7.962535 7.755502 0.000000 4.232767 2.621414 10.372647 4.667105 5.005976 5.187783 12.419284 4.255197 5.281169 2.815248 6.688311 2.189476 7.818675 1.106487 9.195715 2.159188 10.376029 11.523353 11.689543 10.717253 12.874666 4.444546 4.793964 5.159558 5.463031 2.580840 3.141398 6.806941 7.046320 2.544241 3.104385 7.747223 7.942886 1.779485 0.000000 13.129054 11.596286 3.387447 13.390184 12.993179 14.343644 4.841717 5.289067 4.254198 6.691832 2.818868 7.830131 2.183174 9.203104 1.109579 10.354985 2.142541 4.566597 5.779655 5.909140 6.978022 5.475406 5.170744 4.788117 4.437039 7.042232 6.811583 3.156723 2.585968 7.950811 7.754571 3.092543 2.525340 9.305049 9.469982 0.000000 13.092254 11.576724 2.643645 13.155538 13.106495 14.328694 4.638395 5.269120 4.250255 6.681130 2.801007 7.807940 2.185491 9.186151 1.107728 10.330744 2.160732 3.975323 4.862662 4.672397 6.158710 5.149342 5.439214 4.453188 4.785735 6.811716 7.036650 2.575584 3.109929 7.721161 7.927933 2.542884 3.098415 9.461696 9.289573 1.778596 0.000000 2.990413 2.132972 11.882392 2.879200 3.282914 4.460974 14.047249 5.302469 6.705422 4.268204 7.843867 2.831599 9.218676 2.195817 10.395841 1.107063 11.751378 13.147718 13.393205 12.378283 14.654900 5.183405 5.489649 6.822413 7.058378 4.452422 4.799271 7.757213 7.977229 2.611644 3.163486 9.308766 9.482677 3.095573 2.527398 10.514828 10.332736 0.000000 3.036956 2.124486 12.099403 3.713677 2.631606 4.436027 14.149804 5.314781 6.717492 4.274724 7.858926 2.840684 9.236845 2.198514 10.412880 1.104579 11.771704 13.372861 13.791524 12.934307 15.059912 5.497599 5.203776 7.063823 6.838282 4.801997 4.456075 7.975659 7.788466 3.177466 2.620050 9.498610 9.331419 2.523724 3.098260 10.374234 10.499764 1.805307 0.000000 14.432405 12.796195 2.119862 14.811698 14.508607 15.480209 2.666148 6.711984 5.296645 7.841899 4.273259 9.227634 2.821001 10.396096 2.201702 11.734527 1.106180 2.697994 4.088650 4.726902 5.056967 7.052778 6.854648 5.450878 5.191312 7.944756 7.775041 4.798384 4.486458 9.472053 9.335062 3.107170 2.606820 10.361368 10.485887 2.563344 3.102085 11.990396 11.887843 0.000000 15.226135 13.646633 2.116844 15.438104 15.234281 16.382645 2.689873 7.350007 6.095311 8.664212 4.770582 9.928668 3.543488 11.230647 2.202770 12.471317 1.105394 2.707225 4.089560 4.718007 5.062343 7.454923 7.442394 6.274861 6.259880 8.790200 8.784098 4.937720 4.907522 9.999960 10.001173 3.837487 3.814244 11.338309 11.337953 2.476468 2.539617 12.594566 12.603925 1.791067 0.000000 2.321642 3.306692 15.005292 0.991437 3.499488 2.895845 17.176896 8.711588 10.004570 7.536370 11.218482 6.263463 12.514271 5.180896 13.744253 4.010500 15.041729 16.201502 16.251582 15.104570 17.443198 8.534635 9.009036 9.921042 10.332162 7.427638 7.962748 11.076315 11.456524 6.023153 6.666569 12.452608 12.780114 5.770197 5.011331 13.956739 13.633767 3.550168 4.566544 15.284859 15.921390 0.000000 2.323481 3.537637 15.582809 2.836676 0.989479 3.190540 17.657981 8.798374 10.223213 7.750497 11.336830 6.296631 12.739926 5.396928 13.882226 3.933420 15.265921 16.861120 17.229239 16.301192 18.491966 8.863355 8.651098 10.521052 10.343574 8.141008 7.902870 11.378885 11.227618 6.394917 6.083855 12.986040 12.843677 5.599589 5.935442 13.808980 13.914488 4.038599 3.514685 15.396432 16.074810 3.661216 0.000000 14.757090 13.216999 2.692444 14.666462 15.206561 15.802906 4.093737 7.656006 6.478081 8.631678 5.720721 9.886401 4.753027 10.955532 4.492337 12.217821 4.082431 2.889496 2.171380 1.104800 3.267229 7.406100 8.316125 5.916826 7.021669 8.218522 9.051766 5.394456 6.577876 9.688280 10.409541 3.944815 5.455823 11.302693 10.642259 5.548740 4.095354 12.114167 12.713606 4.806570 4.452989 14.891546 16.056711 0.000000 13.925630 12.327192 2.695938 13.990228 14.469300 14.855891 4.093995 7.036255 5.727015 7.797709 5.306153 9.171566 4.240694 10.088930 4.490204 11.453681 4.088518 2.890321 2.171046 1.104954 3.265960 6.986116 7.787339 5.025641 6.088976 7.296989 8.073007 5.252914 6.265905 9.127586 9.762475 3.233788 4.698967 10.316926 9.718619 5.589008 4.455810 11.470314 11.994416 4.474358 4.804614 14.192687 15.366579 1.769704 0.000000 15.349414 13.794075 3.834343 15.297652 15.965226 16.262076 4.619109 8.673256 7.440582 9.422923 6.960408 10.734765 5.922050 11.624203 5.919577 12.946401 5.327684 3.526145 2.167017 1.103214 2.667684 8.504225 9.447011 6.703044 7.863419 8.851400 9.766000 6.761912 7.902336 10.593192 11.372061 4.961287 6.427494 11.917071 11.176371 7.001989 5.713015 12.879134 13.541625 5.790372 5.780824 15.431223 16.843463 1.795149 1.794913 0.000000 17.436030 15.827159 4.538518 17.511388 18.014204 18.303087 3.970262 10.520055 9.134644 11.309448 8.535661 12.717008 7.220733 13.609480 6.962391 14.999142 5.877605 3.466062 2.146785 2.796826 1.095309 10.498729 11.186275 8.518795 9.351580 10.816749 11.491305 8.522334 9.340958 12.693560 13.276385 6.424072 7.475341 13.774987 13.214537 7.918716 6.970132 15.030426 15.537908 6.080860 6.083103 17.672417 18.920216 3.569617 3.567865 2.465062 0.000000 17.813075 16.165183 4.001291 18.007171 18.247805 18.719349 2.542308 10.526509 9.062349 11.430713 8.301760 12.882295 6.842007 13.860120 6.362359 15.273107 5.015819 2.631136 2.136469 3.531835 1.095452 10.623982 11.038267 8.641756 9.144963 11.098448 11.501905 8.437019 8.936804 12.955875 13.306838 6.275529 6.934554 13.933779 13.599601 7.154795 6.556598 15.390571 15.696904 5.036102 5.047984 18.260888 19.162692 4.182358 4.181320 3.759397 1.879416 0.000000 C14H27O6P 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 0 295.1199609999998 AuxInfo=1/0/N:21,20,9,8,11,10,13,12,15,14,17,16,19,18,7,4,5,6,3,2,1/E:(16,17)/CRV:1.3,13.3,14.3,15.1,18.1,21.4/rA:48P4OOOOO1O1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s8;s9;s10;s11;s12;s13;s2s14;s3s15;s3s7;s18;s19;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s5;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8026304 0.0379970 0.0369649 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= 17020 NPrTT= 83957 LenC2= 11250 LenP2D= 34109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.22D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 240 240 240 240 241 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1340.15190287454 -1339.91605098784 0.235851886693 -1340.43012136817 -0.514070380329 -1338.83749732305 1.592624045124 -1340.83545841698 -1.997961093933 -1340.86609981118 -0.030641394199 -1340.91442716439 -0.048327353213 -1340.92907764972 -0.014650485327 -1340.92964458348 -0.000566933757 -1340.92967875893 -0.000034175453 -1340.92968460380 -0.000005844875 -1340.92971387947 -0.000029275663 -1340.92971335461 0.000000524861 -1340.92971406996 -0.000000715355 -1340.92971409593 -0.000000025970 -1340.92971413453 -0.000000038597 -1340.92971413596 -0.000000001428 -1340.92971413602 -0.000000000060 -1340.92971413602 0.000000000000 -1340.92971414 19 1.334962585513e+03 -6.445486169679e+03 2.120713166937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 2818572288 MDV= 2129064671 LenX= 2129064671 LenY= 2128990246 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699450041. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.71D+02 6.56D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.47D+02 3.27D+00. 144 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.26D-01 6.39D-02. 143 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.35D-05 9.53D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 6.17D-09 9.84D-06. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 8.49D-13 1.54D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.20D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 653 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.742 -7.095 185.889 10.894 -2.037 151.485 359.070 -9.155 320.343 22.153 -7.593 279.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2576S 2017-07-11T07:23:02.000+02:00 -76.53537 -18.80976 -18.80923 -18.80508 -18.80292 -18.76080 -18.75391 -10.02370 -9.96175 -9.95331 -9.93202 -9.90835 -9.90244 -9.90238 -9.90159 -9.89663 -9.89489 -9.89250 -9.89249 -9.89212 -9.89129 -6.50392 -4.72041 -4.72027 -4.71961 -1.00213 -1.00202 -0.94899 -0.94497 -0.92370 -0.89442 -0.74497 -0.74015 -0.72906 -0.70792 -0.67783 -0.64271 -0.62853 -0.60947 -0.59029 -0.56999 -0.54475 -0.52703 -0.51782 -0.51726 -0.51067 -0.48950 -0.47788 -0.44379 -0.44026 -0.43153 -0.42530 -0.41417 -0.40704 -0.40549 -0.39077 -0.38524 -0.38437 -0.37514 -0.37258 -0.36882 -0.36518 -0.35144 -0.34730 -0.34394 -0.33892 -0.33766 -0.33151 -0.32149 -0.31857 -0.31389 -0.31083 -0.30383 -0.30012 -0.29555 -0.29293 -0.28853 -0.28479 -0.28218 -0.27810 -0.26844 -0.26665 -0.25671 -0.25315 -0.25066 -0.23747 -0.22404 -0.08392 -0.07217 -0.00013 0.00879 0.02666 0.04587 0.05350 0.06602 0.07018 0.07753 0.07950 0.08321 0.09129 0.09811 0.10421 0.10636 0.11152 0.11692 0.12604 0.13077 0.13630 0.13806 0.14328 0.14739 0.14929 0.15218 0.15797 0.16736 0.17095 0.17333 0.17706 0.17914 0.18199 0.18716 0.18979 0.19052 0.19374 0.20011 0.21172 0.21803 0.22386 0.22671 0.22733 0.22912 0.23350 0.23909 0.24353 0.25490 0.26170 0.27167 0.28004 0.28440 0.28893 0.29555 0.29883 0.29912 0.30356 0.30879 0.31701 0.32079 0.32485 0.33273 0.33616 0.35076 0.35824 0.36371 0.37207 0.37710 0.37776 0.38582 0.40080 0.40551 0.41431 0.42036 0.43342 0.44117 0.44680 0.45260 0.45452 0.47124 0.47283 0.47591 0.48427 0.49852 0.50652 0.50720 0.52225 0.53364 0.54242 0.54541 0.55824 0.56642 0.58604 0.59456 0.60063 0.61578 0.61820 0.65708 0.66699 0.69400 0.71594 0.72658 0.73718 0.75681 0.77087 0.78134 0.79032 0.81479 0.82900 0.83120 0.83688 0.84796 0.85375 0.86112 0.87905 0.89934 0.90973 0.92725 0.92994 0.94531 0.95774 0.96972 0.97268 0.97652 0.98702 1.00283 1.00902 1.01344 1.01694 1.03515 1.04538 1.06549 1.08324 1.09918 1.10813 1.11734 1.12423 1.12903 1.14026 1.16293 1.16765 1.16970 1.17414 1.19899 1.20431 1.21024 1.23188 1.24158 1.29163 1.31331 1.34197 1.35078 1.37064 1.43509 1.47438 1.52874 1.55426 1.65696 1.74753 1.77256 4.56856 4.59226 4.68562 6.12716 22.32377 22.46718 22.50844 22.54013 22.54650 22.57679 22.60760 22.62323 22.63527 22.65662 22.67297 22.68243 22.68688 22.68713 41.36094 41.41346 41.46471 41.51378 41.53370 41.55993 166.46977 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 48 P O O O O O O 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 1.382534 -0.519343 -0.281029 -0.676511 -0.685905 -0.588263 -0.253458 -0.383297 -0.386363 -0.379032 -0.371706 -0.383231 -0.365684 -0.377978 -0.406351 -0.270381 -0.284299 0.176783 0.337754 -0.757176 -0.632939 0.193909 0.194879 0.195297 0.196028 0.197007 0.199416 0.194060 0.188738 0.194015 0.197127 0.215936 0.189749 0.221330 0.216160 0.196977 0.213779 0.225162 0.242180 0.225742 0.235659 0.393845 0.402897 0.239602 0.237763 0.215259 0.228084 0.255273 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 P O O O O O O C C C C C C C C C C C C C C 1.382534 -0.519343 -0.281029 -0.282666 -0.283008 -0.588263 -0.253458 0.005492 0.004963 0.017392 0.011091 0.007912 0.040002 0.059512 0.004404 0.196962 0.177101 0.176783 0.337754 -0.064552 -0.149582 0.00000 5.94731295e-02 -1.44541959e-01 1.67337004e+00 2.66741758e+02 -7.09488386e+00 1.85888976e+02 1.08935478e+01 -2.03682191e+00 1.51484583e+02 -4.8455 -0.0019 -0.0018 -0.0009 3.5819 7.6939 7.8963 12.1265 16.7672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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