Gaussian 09 GINC-KIMIK2030 CBGUSER 000277155 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.1502095999998 0 1 AuxInfo=1/0/N:20,19,18,26,21,22,16,24,23,17,15,14,25,1,2,3,13,12,11,8,10,7,9,5,6,4/E:(5,6)(8,9)(14,15,16)(17,18)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;;;;;s5s6;s7s9;s8s10;s4;s11s14;;s4;s15s16;s14;s16s19;s17;s17;s12s22;s13s21;s1s2s3s16;s23s24;s18;s19;s20;s21;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2132.inp" -scrdir="/scratch/" chk=000277155.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000277155 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 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 8 9 10 11 12 13 14 14 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 24 26 25 25 25 14 17 11 11 12 13 12 13 15 23 24 15 19 18 18 20 25 21 22 27 20 28 29 24 30 23 31 26 26 32 1.342 1.3431 1.343 1.374 1.4059 1.2183 1.2153 1.2151 1.2146 1.2151 1.2164 1.476 1.4941 1.4932 1.4155 1.404 1.4051 1.3978 1.4092 1.5012 1.398 1.4017 1.103 1.3912 1.09 1.0964 1.4016 1.099 1.3998 1.1007 1.4019 1.4003 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 7 7 9 8 8 10 4 4 15 11 11 14 18 18 20 4 4 21 15 15 16 14 14 20 16 16 19 17 17 24 17 17 23 12 12 22 13 13 21 1 1 1 2 2 3 23 23 24 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 17 6 15 15 9 23 23 10 24 24 15 19 19 14 18 18 20 25 25 21 22 22 16 27 27 20 28 28 19 29 29 24 30 30 23 31 31 22 26 26 21 26 26 2 3 16 3 16 16 24 32 32 119.4867 125.7989 116.7351 117.466 126.3681 116.8087 116.8224 126.2879 117.0067 116.7042 114.0273 125.1429 120.8175 121.6457 119.2879 119.0663 120.1255 118.6918 121.1824 121.6077 115.1014 122.8442 120.1365 118.4195 121.4439 119.3232 120.8624 119.8073 120.5284 120.5712 118.9003 117.5226 121.6763 120.7972 117.519 120.968 121.5071 119.0358 119.1259 121.8383 118.8463 119.2825 121.8703 103.8246 103.8221 115.9495 104.1382 113.8488 113.8989 118.4007 120.7473 120.8517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 5 5 6 6 7 7 9 9 8 8 10 10 4 4 19 19 4 4 15 15 11 11 14 14 20 20 25 25 18 18 25 25 18 18 18 20 20 20 4 4 22 22 4 4 21 21 14 14 28 28 17 17 30 30 17 17 31 31 12 12 22 22 13 13 21 21 4 4 4 4 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 17 17 15 15 15 15 23 23 23 23 24 24 24 24 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 26 26 26 26 15 19 21 22 14 18 14 18 22 26 22 26 21 26 21 26 11 18 11 18 20 28 20 28 16 27 16 27 15 27 15 27 19 29 19 29 1 2 3 1 2 3 24 30 24 30 23 31 23 31 16 29 16 29 13 26 13 26 12 26 12 26 24 32 24 32 23 32 23 32 -173.1923 8.0805 63.037 -124.4264 177.2292 -2.8773 -2.8483 177.0452 -177.8255 2.2453 2.4768 -177.4524 176.108 -3.5499 -4.2694 176.0726 0.5928 -179.301 179.3809 -0.5128 179.0822 0.0534 0.4358 -178.593 -179.7489 0.3007 0.1474 -179.803 0.2871 -179.764 -179.9103 0.0386 -0.3682 179.534 179.8342 -0.2636 179.4298 -60.1937 59.0154 -0.7698 119.6067 -121.1842 172.6917 -6.5948 0.7399 -178.5466 -172.7303 6.3912 -0.2965 178.8249 0.0064 -179.8974 179.0456 -0.8582 179.5074 -0.8439 -1.1995 178.4492 -179.9961 -0.0689 0.8875 -179.1854 179.8912 -0.292 -0.0359 179.7809 -179.844 0.3394 0.5088 -179.3078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 14196 NPrTT= 76030 LenC2= 11062 LenP2D= 35226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.08D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 158 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00085 0.00442 0.00455 0.00589 0.01308 0.01504 0.01586 0.01660 0.01725 0.01906 0.02019 0.02041 0.02063 0.02078 0.02080 0.02093 0.02114 0.02126 0.02149 0.02197 0.02284 0.02594 0.03128 0.08970 0.10069 0.10126 0.10452 0.10835 0.13045 0.15532 0.15894 0.15942 0.15996 0.16140 0.17963 0.19715 0.21839 0.21995 0.23081 0.23519 0.23663 0.24223 0.24287 0.24645 0.24816 0.24978 0.25001 0.25023 0.25079 0.25210 0.25354 0.25612 0.26403 0.28566 0.28773 0.30746 0.31506 0.33043 0.33229 0.33574 0.33668 0.33759 0.34256 0.34910 0.35446 0.36753 0.39363 0.40327 0.41670 0.42408 0.42898 0.44125 0.45168 0.45564 0.45854 0.45996 0.47595 0.48338 0.50281 0.53761 0.55324 0.58747 0.61208 0.63435 0.83640 0.85948 0.95343 0.96110 0.97557 RFO step: Lambda=-1.92951270D-08. 1 2 0.00100029 0.00000099 0.00000041 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.67333 2.66181 2.68479 2.66194 2.66407 2.43332 2.43560 2.43268 2.43126 2.43460 2.43744 2.80648 2.82083 2.81947 2.68521 2.66795 2.66301 2.65800 2.67590 2.84759 2.66107 2.66264 2.06669 2.65848 2.06639 2.06709 2.66388 2.06559 2.65722 2.06426 2.66114 2.65601 2.06359 2.11259 2.17711 2.04833 2.05759 2.17793 2.05278 2.05247 2.17663 2.05576 2.05079 2.13975 2.05478 2.07900 2.13059 2.04568 2.10684 2.10347 2.09570 2.08379 2.15195 2.00967 2.12135 2.08400 2.07527 2.12383 2.10322 2.06753 2.11228 2.08950 2.09720 2.09628 2.05536 2.14644 2.08138 2.05892 2.11560 2.10863 2.06558 2.06928 2.14832 2.06005 2.07257 2.15057 1.87273 1.84980 1.95340 1.85880 1.96638 1.95554 2.03185 2.12509 2.12625 -1.61111 1.68088 -0.04412 3.11948 -2.70215 0.42648 0.45776 -2.69679 -3.13287 0.00868 0.01109 -3.13055 3.13375 -0.00694 -0.01106 3.13143 0.13986 -2.98832 3.12905 0.00087 3.01652 -0.10617 0.01994 -3.10276 3.13432 -0.02092 -0.02005 3.10789 0.01873 -3.10882 -3.09978 0.05586 0.00178 3.12140 3.12044 -0.04312 -2.49907 -0.38677 1.70899 0.66535 2.77764 -1.40978 -3.11986 0.02672 -0.00165 -3.13825 3.12233 -0.02845 0.00232 3.13473 -0.02131 -3.14095 3.10089 -0.01875 3.14094 -0.00160 -0.00545 3.13520 -3.14146 0.00018 0.00928 -3.13227 3.13848 -0.00317 -0.00316 3.13838 -3.13865 0.00300 0.00389 -3.13765 -0.00003 0.00000 0.00003 0.00000 0.00002 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0.00002 0.00000 0.00003 0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00007 -0.00005 -0.00002 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00021 0.00022 -0.00002 -0.00006 -0.00001 0.00007 0.00001 0.00005 -0.00006 0.00003 -0.00003 0.00000 -0.00005 0.00000 0.00005 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00156 -0.00147 0.00147 0.00116 0.00130 0.00157 0.00132 0.00160 -0.00007 -0.00007 -0.00013 -0.00013 -0.00006 -0.00005 -0.00008 -0.00007 0.00055 0.00027 0.00048 0.00019 -0.00022 -0.00016 -0.00011 -0.00006 -0.00042 -0.00031 -0.00015 -0.00004 0.00003 -0.00008 0.00011 0.00000 0.00005 0.00005 -0.00003 -0.00002 -0.00019 -0.00015 -0.00021 -0.00012 -0.00008 -0.00013 -0.00021 -0.00012 0.00011 0.00021 0.00022 0.00026 -0.00008 -0.00004 -0.00001 -0.00001 -0.00006 -0.00007 -0.00007 -0.00009 -0.00017 -0.00018 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00007 0.00001 0.00007 0.00001 -0.00004 0.00002 -0.00003 2.67321 2.66183 2.68489 2.66193 2.66409 2.43333 2.43562 2.43266 2.43129 2.43463 2.43746 2.80641 2.82084 2.81951 2.68516 2.66798 2.66304 2.65800 2.67593 2.84759 2.66110 2.66264 2.06669 2.65854 2.06639 2.06708 2.66388 2.06557 2.65726 2.06425 2.66113 2.65600 2.06359 2.11268 2.17718 2.04828 2.05757 2.17788 2.05281 2.05249 2.17665 2.05576 2.05077 2.13953 2.05500 2.07898 2.13053 2.04567 2.10691 2.10347 2.09575 2.08373 2.15198 2.00964 2.12135 2.08395 2.07527 2.12388 2.10319 2.06758 2.11226 2.08951 2.09720 2.09627 2.05534 2.14640 2.08143 2.05892 2.11562 2.10860 2.06560 2.06929 2.14830 2.06004 2.07256 2.15058 1.87273 1.84977 1.95345 1.85876 1.96637 1.95555 2.03187 2.12509 2.12622 -1.61268 1.67941 -0.04265 3.12064 -2.70086 0.42805 0.45908 -2.69519 -3.13294 0.00861 0.01096 -3.13068 3.13369 -0.00699 -0.01114 3.13137 0.14041 -2.98805 3.12953 0.00106 3.01631 -0.10633 0.01982 -3.10282 3.13390 -0.02124 -0.02020 3.10785 0.01876 -3.10890 -3.09967 0.05585 0.00182 3.12145 3.12042 -0.04314 -2.49926 -0.38693 1.70878 0.66523 2.77756 -1.40992 -3.12007 0.02660 -0.00153 -3.13805 3.12255 -0.02819 0.00224 3.13469 -0.02132 -3.14097 3.10083 -0.01881 3.14086 -0.00168 -0.00561 3.13503 -3.14145 0.00019 0.00925 -3.13229 3.13849 -0.00310 -0.00314 3.13844 -3.13864 0.00296 0.00392 -3.13767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.003827 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.568238e-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 1 2 3 4 4 5 6 7 8 9 10 11 12 13 14 14 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 24 26 25 25 25 14 17 11 11 12 13 12 13 15 23 24 15 19 18 18 20 25 21 22 27 20 28 29 24 30 23 31 26 26 32 1.4147 1.4086 1.4207 1.4086 1.4098 1.2877 1.2889 1.2873 1.2866 1.2883 1.2898 1.4851 1.4927 1.492 1.421 1.4118 1.4092 1.4066 1.416 1.5069 1.4082 1.409 1.0936 1.4068 1.0935 1.0939 1.4097 1.0931 1.4061 1.0924 1.4082 1.4055 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 6 7 7 9 8 8 10 4 4 15 11 11 14 18 18 20 4 4 21 15 15 16 14 14 20 16 16 19 17 17 24 17 17 23 12 12 22 13 13 21 1 1 1 2 2 3 23 23 24 4 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 17 6 15 15 9 23 23 10 24 24 15 19 19 14 18 18 20 25 25 21 22 22 16 27 27 20 28 28 19 29 29 24 30 30 23 31 31 22 26 26 21 26 26 2 3 16 3 16 16 24 32 32 121.0423 124.7392 117.3604 117.8912 124.7861 117.6156 117.5981 124.7116 117.7866 117.5015 122.5985 117.7301 119.1178 122.0738 117.209 120.713 120.5198 120.0746 119.3926 123.2977 115.1455 121.5445 119.4045 118.9042 121.6865 120.5056 118.4607 121.0247 119.7194 120.1606 120.108 117.7634 122.9819 119.2541 117.9674 121.2149 120.8156 118.3492 118.5612 123.0896 118.0319 118.7496 123.2184 107.2993 105.9856 111.9214 106.5017 112.665 112.044 116.4163 121.7588 121.8249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 5 5 6 6 7 7 9 9 8 8 10 10 4 4 19 19 4 4 15 15 11 11 14 14 20 20 25 25 18 18 25 25 18 18 18 20 20 20 4 4 22 22 4 4 21 21 14 14 28 28 17 17 30 30 17 17 31 31 12 12 22 22 13 13 21 4 4 4 4 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 17 17 15 15 15 15 23 23 23 23 24 24 24 24 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 26 26 26 15 19 21 22 14 18 14 18 22 26 22 26 21 26 21 26 11 18 11 18 20 28 20 28 16 27 16 27 15 27 15 27 19 29 19 29 1 2 3 1 2 3 24 30 24 30 23 31 23 31 16 29 16 29 13 26 13 26 12 26 12 26 24 32 24 32 23 32 23 -92.31 96.3075 -2.5278 178.7333 -154.8219 24.4353 26.2278 -154.5149 -179.5003 0.4972 0.6354 -179.3671 179.5508 -0.3977 -0.6336 179.4179 8.0136 -171.2181 179.2814 0.0497 172.8341 -6.0831 1.1422 -177.7751 179.5834 -1.1988 -1.1487 178.0691 1.0732 -178.1221 -177.6043 3.2004 0.1017 178.8432 178.7882 -2.4704 -143.1859 -22.1605 97.9178 38.1217 159.147 -80.7746 -178.7548 1.5308 -0.0943 -179.8087 178.8961 -1.63 0.1329 179.6068 -1.2212 -179.9633 177.668 -1.0741 179.9625 -0.0915 -0.3121 179.6339 -179.9922 0.0104 0.5317 -179.4657 179.8216 -0.1815 -0.181 179.8159 -179.8314 0.1717 0.223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.1502095999998 AuxInfo=1/0/N:20,19,18,26,21,22,16,24,23,17,15,14,25,1,2,3,13,12,11,8,10,7,9,5,6,4/E:(5,6)(8,9)(14,15,16)(17,18)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;;;;;s5s6;s7s9;s8s10;s4;s11s14;;s4;s15s16;s14;s16s19;s17;s17;s12s22;s13s21;s1s2s3s16;s23s24;s18;s19;s20;s21;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.113383 0.000000 2.113239 2.118634 0.000000 6.403761 6.307059 6.309579 0.000000 6.318581 5.174260 5.141743 3.963913 0.000000 7.141576 6.410561 6.421826 2.369291 2.166432 0.000000 11.104532 11.434672 11.730513 5.913530 9.644809 7.633164 0.000000 9.865736 10.882757 10.340379 5.976766 9.649290 8.009260 4.864902 0.000000 10.279928 10.245404 10.810400 4.945084 8.267192 6.322753 2.168867 6.239124 0.000000 8.217977 9.308052 8.492852 5.049219 8.278046 6.970796 6.232133 2.168771 7.025947 0.000000 6.147794 5.299440 5.291323 2.749350 1.218293 1.215329 8.455129 8.507642 7.146335 7.237850 0.000000 10.198913 10.389880 10.753879 4.860495 8.509636 6.521196 1.215065 5.079785 1.215146 6.046306 7.330954 0.000000 8.781330 9.752252 9.164926 4.937788 8.517174 6.973067 5.073365 1.214562 6.047764 1.216402 7.394771 4.994168 0.000000 5.039948 4.988592 4.986280 1.374025 3.592994 2.782631 6.947733 6.591087 5.979406 5.349789 2.524743 5.910288 5.469605 0.000000 4.840727 4.305578 4.299145 2.339922 2.297978 2.304407 8.170105 7.877048 7.008452 6.496557 1.475997 7.079020 6.726597 1.415450 0.000000 2.412010 2.384937 2.385500 4.164189 4.112599 4.731416 9.426621 8.575707 8.444421 6.986444 3.772756 8.423229 7.422035 2.794660 2.429035 0.000000 7.080631 7.297413 7.259872 1.405906 5.359685 3.637425 4.706780 4.705890 4.124595 4.115771 4.145296 3.766586 3.762024 2.401295 3.645973 5.073717 0.000000 3.678843 2.981287 2.973121 3.637024 2.715524 3.567017 9.329881 8.776370 8.181161 7.226820 2.486338 8.254463 7.600601 2.431079 1.405073 1.397806 4.825685 0.000000 4.209258 4.660804 4.667341 2.465775 4.749430 4.184546 7.079875 6.328039 6.337493 5.029962 3.811263 6.147174 5.226935 1.403999 2.451716 2.431671 2.880056 2.817450 0.000000 2.818100 3.481375 3.491952 3.705670 4.947212 4.973458 8.386077 7.418584 7.605440 5.945404 4.286392 7.463574 6.312627 2.412466 2.810501 1.409161 4.267367 2.432447 1.391247 0.000000 7.198191 7.761495 7.401143 2.447714 6.142992 4.581086 4.967735 3.568282 4.971342 2.721055 4.979815 4.301614 2.492706 3.079068 4.344658 5.417343 1.398032 5.365589 3.181354 4.471039 0.000000 8.059282 8.152863 8.383544 2.369263 6.138583 4.243369 3.568371 4.970887 2.725832 4.966659 4.933726 2.494401 4.299926 3.453115 4.609910 6.090428 1.401720 5.818381 3.901746 5.265594 2.458652 0.000000 9.036166 9.334805 9.501242 3.646007 7.493304 5.552870 2.312183 4.133724 2.312417 4.716917 6.282837 1.494077 3.775577 4.677509 5.919957 7.230170 2.395329 7.088456 4.895300 6.251355 2.807542 1.399841 0.000000 8.289757 8.999447 8.663645 3.697807 7.499603 5.813417 4.126750 2.313388 4.718348 2.311194 6.320933 3.774809 1.493170 4.413874 5.720772 6.682830 2.393751 6.729136 4.351864 5.609127 1.401630 2.806759 2.407043 0.000000 1.342039 1.343097 1.342959 5.664143 5.035108 6.048718 10.829359 9.815292 9.846619 8.138352 4.978868 9.842332 8.671733 4.295739 3.792872 1.501193 6.554766 2.494453 3.812343 2.535724 6.821816 7.557899 8.669290 8.046601 0.000000 9.160730 9.736344 9.648603 4.185790 8.109529 6.243160 2.728434 2.734095 3.571202 3.570008 6.897133 2.497344 2.497171 5.089116 6.408778 7.509565 2.787541 7.503037 5.105042 6.421381 2.449104 2.448576 1.401942 1.400323 8.908156 0.000000 4.046414 2.880668 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13095 0.86128 1.02858 0.89305 1.41466 1.30441 1.22982 0.49074 0.41750 0.36553 1.13096 0.86128 1.02829 0.89898 1.33069 1.23296 1.38278 0.42952 0.36015 0.47773 1.13096 0.86128 1.02830 0.89902 1.29814 1.35629 1.29202 0.40759 0.45720 0.40239 1.13228 0.85928 0.94643 0.90904 0.97509 1.25011 1.23265 0.14049 0.39827 0.40286 1.13260 0.85892 0.98275 0.90661 1.05372 1.12308 1.17329 0.23680 0.35132 0.35186 1.13262 0.85886 0.98696 0.90638 0.98630 1.14135 1.21729 0.18373 0.35736 0.36695 1.13261 0.85890 0.98499 0.90688 0.99788 1.28686 1.06171 0.20726 0.37413 0.34431 1.13261 0.85890 0.98526 0.90724 0.96719 1.33220 1.04653 0.18837 0.39494 0.33941 1.13261 0.85890 0.98484 0.90560 1.32728 0.94859 1.07133 0.40318 0.17373 0.35068 1.13261 0.85891 0.98425 0.90591 1.08232 1.23196 1.03372 0.26049 0.33915 0.33320 1.15947 0.83053 0.89989 0.55154 0.97495 1.00541 1.01197 0.04364 0.25773 0.23280 1.15949 0.83052 0.90139 0.55426 1.00221 0.99218 0.99273 0.14286 0.10998 0.27826 1.15949 0.83052 0.90142 0.55464 0.97306 1.02668 0.98709 0.06432 0.19238 0.27372 1.17441 0.81387 0.78072 0.28462 0.79718 0.86524 0.89195 -0.08673 0.13678 0.08098 1.17427 0.81383 0.75625 0.39891 0.94327 0.84360 0.82292 -0.16120 0.13380 0.07412 1.17422 0.81405 0.75227 0.40449 0.88636 0.87337 0.89332 -0.12284 0.06734 -0.04275 1.17438 0.81393 0.77364 0.31057 0.80438 0.92766 0.82781 -0.06516 -0.15722 0.13215 1.17436 0.81391 0.75359 0.60425 0.94823 0.81099 0.86160 0.18584 0.16086 0.12837 1.17427 0.81408 0.75016 0.50748 0.95286 0.84379 0.86358 0.11557 0.17690 0.09158 1.17439 0.81397 0.75493 0.59491 0.91585 0.81543 0.88101 0.06136 0.19381 0.18389 1.17431 0.81397 0.75214 0.57841 0.92738 0.93078 0.78239 0.16842 0.17988 0.20687 1.17435 0.81397 0.75445 0.60455 0.89428 0.97358 0.76148 0.16709 0.21023 0.18410 1.17438 0.81389 0.76965 0.36441 0.85796 0.89368 0.83124 -0.11670 -0.21929 0.19802 1.17437 0.81388 0.76793 0.37342 0.93797 0.79558 0.84999 -0.25415 -0.05386 0.16929 1.17461 0.81378 0.82343 0.24043 0.91150 0.73175 0.74502 0.11521 0.09124 0.09847 1.17433 0.81395 0.75056 0.63271 0.95632 0.91190 0.76291 0.17239 0.17628 0.18219 0.49821 0.18641 0.51145 0.20934 0.50849 0.21644 0.49882 0.17323 0.49567 0.18053 0.49122 0.17336 0.0101 -1.2242 -2.1622 2.4847 -184.8795 -168.8765 -151.8939 -2.1055 -4.9302 -3.0061 -16.3295 -0.3265 16.6560 -2.1055 -4.9302 -3.0061 32.0604 9.6485 -9.2789 58.3539 -18.6010 63.5229 -20.4758 -46.3569 -18.1015 -29.7160 -12411.0738 -2934.8880 -1340.8061 -202.4807 -49.7266 -514.7818 -180.3487 -2.3204 -261.1213 -2571.0365 -2118.5869 -714.7815 -9.8659 -56.7417 -151.2279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.1502095999998 AuxInfo=1/0/N:20,19,18,26,21,22,16,24,23,17,15,14,25,1,2,3,13,12,11,8,10,7,9,5,6,4/E:(5,6)(8,9)(14,15,16)(17,18)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;;;;;s5s6;s7s9;s8s10;s4;s11s14;;s4;s15s16;s14;s16s19;s17;s17;s12s22;s13s21;s1s2s3s16;s23s24;s18;s19;s20;s21;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273855 0.000000 2.264233 2.267021 0.000000 6.374853 6.423522 6.411033 0.000000 6.225420 4.822322 5.880717 4.172229 0.000000 7.155795 6.276603 6.658387 2.758517 2.282690 0.000000 12.152299 12.139513 11.713083 6.003586 8.851332 6.590854 0.000000 10.339744 10.196875 9.101612 6.085050 8.100532 6.144484 4.904862 0.000000 11.292628 11.343110 11.245519 4.963263 7.975417 5.904513 2.282409 6.350417 0.000000 8.243938 8.078679 6.862303 5.097961 6.702800 5.145498 6.344733 2.282300 7.152613 0.000000 6.071977 5.060368 5.684564 2.974246 1.287659 1.288864 7.753051 7.006097 6.937876 5.652561 0.000000 11.128033 11.138691 10.841896 4.867990 7.866363 5.653752 1.287316 5.113966 1.288337 6.110166 6.759076 0.000000 9.075101 8.939704 7.889678 4.967169 6.992792 5.113483 5.107875 1.286566 6.110924 1.289840 5.868499 4.987970 0.000000 5.040489 5.059481 5.018941 1.408639 3.642401 2.892571 7.238769 6.487480 6.353848 5.024495 2.542810 6.170192 5.249658 0.000000 4.793679 4.197790 4.553062 2.481954 2.370957 2.378573 8.039532 6.988889 7.207436 5.368572 1.485127 7.006962 5.745545 1.420951 0.000000 2.421499 2.427050 2.428204 4.226740 4.163307 4.775782 9.952772 8.256474 9.178559 6.252995 3.768913 8.946836 6.972173 2.825627 2.431169 0.000000 7.401923 7.397501 7.106345 1.409767 4.863827 2.915743 4.792439 4.792768 4.167148 4.159336 3.592937 3.774760 3.771522 2.453528 3.380125 5.177403 0.000000 3.642609 2.797849 3.345467 3.758409 2.770204 3.593298 9.381377 7.876520 8.595391 5.991727 2.470895 8.373409 6.608722 2.459752 1.409206 1.406552 4.675886 0.000000 4.225372 4.848263 4.454061 2.414176 4.785747 4.285389 7.992217 6.975934 7.144320 5.364292 3.820882 6.953693 5.732717 1.411818 2.442278 2.441186 3.339251 2.827772 0.000000 2.854784 3.706991 3.196250 3.709297 5.000853 5.059336 9.330700 7.843624 8.538120 5.963725 4.301949 8.320714 6.575939 2.447195 2.817647 1.416028 4.636202 2.450807 1.406806 0.000000 7.404549 7.338336 6.705813 2.479942 5.166781 3.254455 5.031258 3.641730 5.021104 2.751960 3.906827 4.298142 2.487990 2.909864 3.631426 5.167293 1.408177 4.731362 3.607998 4.696434 0.000000 8.675491 8.695423 8.498136 2.379251 5.752558 3.667963 3.641064 5.032231 2.758951 5.014303 4.560962 2.489740 4.294284 3.693373 4.594617 6.495274 1.409007 5.950840 4.543482 5.904144 2.458516 0.000000 9.785348 9.775442 9.390998 3.668192 6.746653 4.514319 2.380516 4.175013 2.381145 4.772011 5.564974 1.492717 3.763180 4.862553 5.699158 7.575205 2.412641 7.028345 5.651682 6.979551 2.805459 1.406141 0.000000 8.712782 8.627566 7.855767 3.733900 6.270801 4.196118 4.167463 2.381394 4.772490 2.380559 5.059773 3.761762 1.492001 4.315968 4.979385 6.507422 2.412360 6.062463 4.953857 6.023596 1.409665 2.802353 2.391566 0.000000 1.414663 1.408569 1.420729 5.733239 5.116410 6.088689 11.412952 9.387632 10.683875 7.252677 4.993556 10.432135 8.121947 4.332079 3.814377 1.506880 6.658256 2.524551 3.816222 2.523947 6.538850 7.992380 9.041658 7.825628 0.000000 9.847481 9.790404 9.151551 4.243659 7.014353 4.780733 2.764394 2.769403 3.645645 3.644788 5.820107 2.494245 2.493742 5.161994 5.905989 7.627475 2.836472 7.122522 5.869790 7.077668 2.476572 2.474353 1.408214 1.405500 9.014286 0.000000 3.990121 2.480954 3.518926 4.634985 2.432808 3.865050 10.069951 8.464335 9.308915 6.568237 2.642085 9.086531 7.229848 3.441139 2.161426 2.188714 5.494156 1.093645 3.920863 3.451657 5.503821 6.724648 7.763413 6.766112 2.762197 7.826227 0.000000 4.899407 5.824001 5.262696 2.606665 5.739020 4.964574 7.662639 6.930964 6.799509 5.530741 4.697185 6.638367 5.761258 2.158785 3.425991 3.440192 3.351898 3.920646 1.093484 2.181865 3.706519 4.368979 5.421712 4.919762 4.703572 5.699065 5.013294 0.000000 2.576327 4.059276 3.227760 4.582878 6.065843 6.134573 10.007520 8.418316 9.239411 6.525258 5.395623 9.022626 7.184298 3.437691 3.911463 2.181306 5.452115 3.440351 2.172437 1.093855 5.463140 6.672432 7.705138 6.716962 2.730395 7.770255 4.357327 2.519187 0.000000 6.598634 6.497450 5.709754 2.789572 4.886749 3.344075 6.092839 3.947789 6.097494 2.388203 3.689954 5.390598 2.669855 2.654267 3.188412 4.392498 2.203082 4.048013 3.187601 4.026606 1.093062 3.463263 3.897886 2.165160 5.669026 3.449547 4.810643 3.486226 4.786010 0.000000 8.915410 8.972664 8.986545 2.596956 5.913924 4.013732 3.977956 6.100066 2.428494 6.084131 4.820648 2.700797 5.386606 4.004818 4.900554 6.821512 2.184918 6.266017 4.847545 6.221772 3.450975 1.092359 2.178120 3.894648 8.327467 3.458818 7.026732 4.633436 6.980086 4.375788 0.000000 10.840381 10.769118 10.042358 5.335400 7.956508 5.714598 2.455452 2.463976 4.001085 4.003996 6.798594 2.723651 2.725625 6.235217 6.942272 8.634217 3.928472 8.131976 6.908298 8.087232 3.467326 3.464659 2.189596 2.187828 9.988369 1.092002 8.802813 6.705329 8.745446 4.347861 4.361083 0.000000 0.3608039 0.0916063 0.0841572 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= 257 257 257 258 259 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 14196 NPrTT= 76030 LenC2= 11138 LenP2D= 35441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.54D-04 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= 254 254 254 255 255 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1486.61631536262 -1486.87342654427 -0.257111181652 -1487.28617796561 -0.412751421341 -1487.31126002274 -0.025082057132 -1487.31487080894 -0.003610786197 -1487.33480542498 -0.019934616045 -1487.33646719156 -0.001661766579 -1487.33656133235 -0.000094140784 -1487.33659428243 -0.000032950088 -1487.33660278222 -0.000008499789 -1487.33657730671 0.000025475517 -1487.33657739592 -0.000000089215 -1487.33657745783 -0.000000061907 -1487.33657758069 -0.000000122862 -1487.33657770962 -0.000000128931 -1487.33657771249 -0.000000002871 -1487.33657771265 -0.000000000159 -1487.33657771275 -0.000000000097 -1487.33657771280 -0.000000000048 -1487.33657771 19 1.483524999939e+03 -8.044204569596e+03 2.797446256766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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. 3.97813937e-03 -4.81623971e-01 -8.50658529e-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 9 9 9 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.016762342 -0.043575079 -0.053989148 0.023113003 0.068460368 -0.015659996 0.030223667 -0.028879524 0.060897657 -0.018050838 -0.007767797 -0.009217752 0.085302258 0.032736527 0.041609523 -0.085644911 0.029106271 0.037835254 -0.088111774 -0.041282060 -0.018290371 -0.091846311 -0.031459107 -0.019049133 0.023577644 0.095717819 -0.011217186 0.076645023 -0.055804358 0.027370552 0.007421019 -0.043353697 -0.056331923 0.053610920 -0.046299120 0.024577205 0.012414111 0.073083428 -0.007012447 0.005932689 0.006792006 0.009906774 0.011867320 -0.012734654 -0.017257192 -0.001558921 -0.004658488 -0.005439061 -0.002123617 0.008147222 0.002464322 0.007037219 0.009245143 0.011184128 -0.006345621 -0.000847322 -0.001583232 0.007675098 -0.006136021 -0.008719728 0.005795988 -0.008576059 0.002666446 -0.000844255 0.008101375 -0.001785164 0.008111800 -0.007508445 0.003622408 0.002266834 0.011652408 -0.000914076 -0.031001520 0.004386283 0.008468670 -0.016373211 -0.006052024 -0.004299182 -0.004623471 -0.001970469 -0.002057219 -0.001409134 -0.000362247 -0.000330804 0.001932388 0.001160680 0.001127158 -0.003445249 0.001351276 -0.000944194 -0.001175583 -0.005303239 0.000636109 0.006389780 0.002628904 0.001731601 0.095717819 0.031454996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1487.40015622716 -1487.40027368877 -0.000117461610 -1487.40027269760 0.000000991172 -1487.40027220657 0.000000491027 -1487.40027427569 -0.000002069113 -1487.40027500626 -0.000000730571 -1487.40027501500 -0.000000008741 -1487.40027501714 -0.000000002137 -1487.40027501743 -0.000000000294 -1487.40027501745 -0.000000000019 -1487.40027501744 0.000000000006 -1487.40027502 11 1.481263161132e+03 -8.030615918634e+03 2.792426345405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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. (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 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13103 0.86123 1.03143 0.91352 1.34528 1.40274 1.15979 0.45769 0.49296 0.36127 1.13103 0.86122 1.03180 0.91204 1.30899 1.35413 1.24644 0.43433 0.46532 0.40711 1.13105 0.86122 1.03267 0.91306 1.41830 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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 F F F O O O O O O O N N N C C C C C C C C C C C C C H H H H H H -0.156930 -0.152410 -0.153331 -0.282999 -0.170365 -0.169963 -0.179422 -0.176801 -0.184203 -0.191598 0.016044 0.021930 0.022293 0.227365 0.302226 0.320837 0.499416 -0.478663 -0.300601 -0.312774 -0.493123 -0.538628 0.472095 0.449147 0.276912 -0.525359 0.318978 0.283429 0.280556 0.312461 0.322975 0.340507 0.00000 1.24469894e+00 1.63070818e-01 -1.70585905e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1637 0.4145 -4.3359 5.3834 -186.1049 -168.6894 -145.2040 3.9212 -1.7033 1.3251 -19.4388 -2.0233 21.4621 3.9212 -1.7033 1.3251 122.4937 35.9711 -45.5609 53.9469 -24.9581 6.2191 10.4411 -22.7755 -28.2566 -25.1688 -13078.6739 -2452.2531 -1157.0644 517.2911 280.2419 60.0616 80.7261 186.1765 -29.3921 -2510.8019 -2011.1842 -611.4806 77.5380 87.1152 -7.9519 0 -1487.400275 7.576E-9 1.256E-5 -14.4522705,-1.504243,15.9565135,2.915351,-1.2663337,0.985154 C01 [X(C13H6F3N3O7)] 1.2446989 0.1630708 -1.705859 @ -0.000011156 -0.000009555 0.000025668 0.000001016 -0.000000604 -0.000004151 0.000009703 -0.000028075 0.000005569 0.000020724 -0.000007656 -0.000007869 0.000011624 0.000011670 -0.000006663 -0.000008552 0.000004008 0.000006139 0.000002865 0.000010966 -0.000001559 -0.000025262 -0.000012071 0.000014134 -0.000010316 0.000004058 -0.000001665 0.000027939 -0.000008834 0.000007553 -0.000001548 -0.000010329 0.000004844 0.000001191 -0.000022836 -0.000002723 -0.000000510 0.000014243 0.000000140 -0.000028967 0.000021039 0.000004506 -0.000002336 0.000011004 -0.000006730 0.000005732 0.000010280 0.000021399 -0.000017440 0.000006646 -0.000015137 0.000017287 -0.000003900 -0.000008015 -0.000011450 -0.000005073 -0.000012639 0.000022046 -0.000009694 -0.000013414 0.000000703 -0.000023613 0.000010586 0.000025119 0.000008626 -0.000001965 -0.000024251 -0.000011057 0.000003766 -0.000004776 0.000006747 0.000002241 -0.000001002 0.000036057 -0.000033707 0.000012945 0.000008087 0.000004148 -0.000004176 0.000008786 0.000002513 -0.000000406 -0.000005196 0.000001372 0.000000480 -0.000004157 -0.000000151 -0.000001048 0.000009484 0.000003296 -0.000005654 -0.000006002 -0.000003632 -0.000000524 -0.000003049 0.000002146 367.1502095999998 AuxInfo=1/0/N:20,19,18,26,21,22,16,24,23,17,15,14,25,1,2,3,13,12,11,8,10,7,9,5,6,4/E:(5,6)(8,9)(14,15,16)(17,18)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;;;;;s5s6;s7s9;s8s10;s4;s11s14;;s4;s15s16;s14;s16s19;s17;s17;s12s22;s13s21;s1s2s3s16;s23s24;s18;s19;s20;s21;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000277155 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H6F3N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.1502095999998 0 1 AuxInfo=1/0/N:20,19,18,26,21,22,16,24,23,17,15,14,25,1,2,3,13,12,11,8,10,7,9,5,6,4/E:(5,6)(8,9)(14,15,16)(17,18)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;;;;;s5s6;s7s9;s8s10;s4;s11s14;;s4;s15s16;s14;s16s19;s17;s17;s12s22;s13s21;s1s2s3s16;s23s24;s18;s19;s20;s21;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16080.inp" -scrdir="/scratch/" chk=000277155-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277155 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 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000029 0.110350 0.030599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.051583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2269.5261022882 272 648 272 94 94 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 32 32 32 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 0 367.1502095999998 AuxInfo=1/0/N:20,19,18,26,21,22,16,24,23,17,15,14,25,1,2,3,13,12,11,8,10,7,9,5,6,4/E:(5,6)(8,9)(14,15,16)(17,18)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;;;;;s5s6;s7s9;s8s10;s4;s11s14;;s4;s15s16;s14;s16s19;s17;s17;s12s22;s13s21;s1s2s3s16;s23s24;s18;s19;s20;s21;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273856 0.000000 2.264233 2.267022 0.000000 6.374854 6.423523 6.411033 0.000000 6.225421 4.822322 5.880718 4.172229 0.000000 7.155796 6.276603 6.658387 2.758517 2.282690 0.000000 12.152298 12.139512 11.713082 6.003585 8.851332 6.590853 0.000000 10.339744 10.196875 9.101612 6.085050 8.100532 6.144484 4.904863 0.000000 11.292627 11.343109 11.245519 4.963262 7.975416 5.904512 2.282409 6.350417 0.000000 8.243938 8.078679 6.862302 5.097962 6.702801 5.145498 6.344733 2.282300 7.152613 0.000000 6.071978 5.060368 5.684565 2.974245 1.287659 1.288864 7.753050 7.006097 6.937875 5.652561 0.000000 11.128034 11.138691 10.841896 4.867990 7.866363 5.653752 1.287315 5.113966 1.288338 6.110166 6.759075 0.000000 9.075101 8.939704 7.889678 4.967169 6.992792 5.113482 5.107875 1.286566 6.110924 1.289841 5.868499 4.987969 0.000000 5.040488 5.059480 5.018941 1.408640 3.642402 2.892572 7.238769 6.487481 6.353848 5.024496 2.542810 6.170193 5.249658 0.000000 4.793679 4.197790 4.553061 2.481954 2.370957 2.378573 8.039532 6.988889 7.207436 5.368572 1.485127 7.006963 5.745545 1.420951 0.000000 2.421500 2.427050 2.428204 4.226740 4.163307 4.775782 9.952772 8.256474 9.178559 6.252994 3.768913 8.946836 6.972173 2.825626 2.431168 0.000000 7.401923 7.397500 7.106344 1.409766 4.863827 2.915743 4.792439 4.792768 4.167148 4.159337 3.592937 3.774760 3.771522 2.453528 3.380125 5.177402 0.000000 3.642609 2.797849 3.345467 3.758409 2.770205 3.593298 9.381376 7.876520 8.595391 5.991727 2.470895 8.373409 6.608722 2.459752 1.409205 1.406552 4.675885 0.000000 4.225372 4.848262 4.454060 2.414177 4.785747 4.285389 7.992217 6.975935 7.144320 5.364292 3.820882 6.953693 5.732718 1.411818 2.442278 2.441186 3.339251 2.827772 0.000000 2.854784 3.706991 3.196250 3.709297 5.000854 5.059336 9.330700 7.843624 8.538120 5.963724 4.301949 8.320714 6.575939 2.447195 2.817647 1.416028 4.636201 2.450807 1.406805 0.000000 7.404549 7.338335 6.705812 2.479942 5.166781 3.254454 5.031258 3.641731 5.021104 2.751960 3.906827 4.298143 2.487990 2.909865 3.631426 5.167292 1.408177 4.731361 3.607998 4.696433 0.000000 8.675491 8.695422 8.498135 2.379251 5.752558 3.667962 3.641064 5.032231 2.758951 5.014303 4.560961 2.489740 4.294283 3.693373 4.594617 6.495273 1.409007 5.950840 4.543482 5.904144 2.458516 0.000000 9.785348 9.775442 9.390997 3.668192 6.746653 4.514318 2.380516 4.175013 2.381146 4.772010 5.564973 1.492718 3.763179 4.862553 5.699158 7.575204 2.412641 7.028345 5.651682 6.979550 2.805459 1.406141 0.000000 8.712782 8.627566 7.855767 3.733900 6.270802 4.196118 4.167462 2.381394 4.772490 2.380559 5.059774 3.761762 1.492001 4.315969 4.979385 6.507422 2.412361 6.062463 4.953857 6.023596 1.409665 2.802353 2.391566 0.000000 1.414663 1.408568 1.420729 5.733239 5.116411 6.088690 11.412952 9.387633 10.683875 7.252677 4.993556 10.432136 8.121947 4.332079 3.814377 1.506881 6.658256 2.524552 3.816222 2.523947 6.538850 7.992380 9.041658 7.825629 0.000000 9.847481 9.790404 9.151551 4.243659 7.014353 4.780733 2.764394 2.769403 3.645645 3.644787 5.820106 2.494245 2.493741 5.161995 5.905989 7.627475 2.836473 7.122522 5.869790 7.077668 2.476572 2.474353 1.408214 1.405500 9.014286 0.000000 3.990122 2.480954 3.518925 4.634985 2.432809 3.865050 10.069950 8.464335 9.308915 6.568237 2.642085 9.086531 7.229848 3.441139 2.161425 2.188714 5.494155 1.093646 3.920863 3.451657 5.503820 6.724647 7.763413 6.766112 2.762197 7.826226 0.000000 4.899407 5.824001 5.262696 2.606665 5.739021 4.964574 7.662638 6.930965 6.799509 5.530741 4.697185 6.638367 5.761258 2.158785 3.425991 3.440192 3.351898 3.920646 1.093485 2.181865 3.706519 4.368979 5.421712 4.919762 4.703572 5.699066 5.013294 0.000000 2.576327 4.059277 3.227760 4.582879 6.065843 6.134573 10.007519 8.418317 9.239411 6.525258 5.395623 9.022627 7.184299 3.437691 3.911463 2.181307 5.452114 3.440352 2.172437 1.093855 5.463140 6.672432 7.705138 6.716963 2.730395 7.770255 4.357328 2.519187 0.000000 6.598634 6.497449 5.709753 2.789573 4.886749 3.344075 6.092839 3.947789 6.097495 2.388203 3.689954 5.390599 2.669855 2.654268 3.188412 4.392497 2.203083 4.048012 3.187601 4.026606 1.093062 3.463264 3.897886 2.165161 5.669026 3.449547 4.810642 3.486226 4.786010 0.000000 8.915410 8.972663 8.986544 2.596955 5.913923 4.013731 3.977955 6.100066 2.428494 6.084130 4.820647 2.700797 5.386606 4.004818 4.900554 6.821511 2.184917 6.266017 4.847545 6.221771 3.450975 1.092358 2.178119 3.894648 8.327467 3.458818 7.026732 4.633436 6.980086 4.375788 0.000000 10.840381 10.769117 10.042358 5.335400 7.956507 5.714597 2.455453 2.463976 4.001086 4.003996 6.798594 2.723651 2.725624 6.235217 6.942272 8.634216 3.928472 8.131976 6.908298 8.087232 3.467326 3.464659 2.189595 2.187827 9.988370 1.092002 8.802812 6.705328 8.745446 4.347861 4.361083 0.000000 C13H6F3N3O7 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 0 367.1502095999998 AuxInfo=1/0/N:20,19,18,26,21,22,16,24,23,17,15,14,25,1,2,3,13,12,11,8,10,7,9,5,6,4/E:(5,6)(8,9)(14,15,16)(17,18)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;;;;;s5s6;s7s9;s8s10;s4;s11s14;;s4;s15s16;s14;s16s19;s17;s17;s12s22;s13s21;s1s2s3s16;s23s24;s18;s19;s20;s21;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3608039 0.0916063 0.0841572 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= 14196 NPrTT= 76030 LenC2= 11138 LenP2D= 35441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.54D-04 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= 254 254 254 254 255 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1486.59823734098 -1486.86403279116 -0.265795450184 -1487.25755752502 -0.393524733863 -1483.04530272256 4.212254802462 -1486.72821041502 -3.682907692456 -1487.32640068180 -0.598190266785 -1486.99185429218 0.334546389626 -1487.37349603749 -0.381641745318 -1487.39497829155 -0.021482254053 -1487.39867389552 -0.003695603977 -1487.40023666666 -0.001562771138 -1487.40042508302 -0.000188416359 -1487.40042972954 -0.000004646524 -1487.40027259290 0.000157136647 -1487.40027320421 -0.000000611315 -1487.40026503020 0.000008174007 -1487.40027393889 -0.000008908682 -1487.40027553323 -0.000001594341 -1487.40027555038 -0.000000017156 -1487.40027555481 -0.000000004432 -1487.40027555568 -0.000000000864 -1487.40027555565 0.000000000031 -1487.40027555561 0.000000000034 -1487.40027556 23 1.481263104178e+03 -8.030615669442e+03 2.792426187420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244270 IEndB= 244270 NGot= 402653184 MDV= 402499811 LenX= 402499811 LenY= 402425386 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.69D-14 1.01D-09 XBig12= 8.45D+02 1.05D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.69D-14 1.01D-09 XBig12= 1.63D+03 8.18D+00. 96 vectors produced by pass 2 Test12= 1.69D-14 1.01D-09 XBig12= 2.22D+00 1.57D-01. 96 vectors produced by pass 3 Test12= 1.69D-14 1.01D-09 XBig12= 2.51D-03 5.53D-03. 96 vectors produced by pass 4 Test12= 1.69D-14 1.01D-09 XBig12= 1.04D-06 7.40D-05. 39 vectors produced by pass 5 Test12= 1.69D-14 1.01D-09 XBig12= 1.51D-10 8.52D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.01D-09 XBig12= 4.65D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 522 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.284 -11.865 176.561 1.165 3.781 142.033 638.444 5.479 412.987 -4.833 21.682 297.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4218.300S 2018-03-21T02:53:30.000+01:00 -24.33847 -24.33617 -24.33094 -18.87066 -18.84108 -18.84073 -18.83181 -18.83133 -18.83007 -18.82986 -14.25347 -14.24259 -14.24104 -10.18854 -10.05519 -10.04340 -10.03158 -10.01958 -10.01843 -10.00263 -9.99420 -9.99227 -9.98640 -9.98192 -9.97913 -9.97869 -1.22158 -1.15230 -1.14772 -1.14210 -1.14066 -1.14005 -1.05770 -0.99673 -0.98752 -0.98607 -0.87887 -0.86710 -0.80449 -0.79768 -0.78595 -0.76037 -0.70008 -0.69732 -0.69102 -0.68291 -0.63613 -0.62117 -0.59120 -0.56732 -0.55582 -0.55098 -0.54807 -0.54711 -0.52569 -0.51648 -0.51104 -0.50704 -0.50209 -0.50131 -0.49880 -0.49687 -0.49432 -0.47472 -0.46841 -0.46479 -0.46070 -0.45190 -0.42520 -0.42200 -0.41823 -0.41705 -0.40983 -0.40448 -0.40149 -0.39460 -0.39075 -0.37753 -0.37417 -0.37374 -0.35736 -0.31506 -0.30839 -0.30436 -0.30294 -0.29861 -0.29598 -0.29342 -0.28935 -0.28297 -0.27551 -0.26967 -0.26875 -0.26695 -0.17775 -0.17204 -0.16544 -0.12835 -0.10566 -0.08632 -0.07734 -0.01845 -0.00784 0.00116 0.00960 0.01621 0.03940 0.04413 0.04652 0.06292 0.06704 0.08412 0.09249 0.10155 0.10624 0.11099 0.11346 0.11718 0.12171 0.12747 0.13201 0.16184 0.16279 0.17208 0.18350 0.18938 0.20107 0.20505 0.20885 0.21517 0.21955 0.22992 0.23831 0.24472 0.24874 0.25329 0.25806 0.26574 0.26719 0.27335 0.27911 0.28319 0.28548 0.29287 0.31000 0.31725 0.31987 0.32639 0.32966 0.33837 0.34433 0.35147 0.35261 0.36382 0.36531 0.36821 0.37674 0.38119 0.38500 0.40610 0.41673 0.44090 0.44736 0.45624 0.46834 0.47509 0.48696 0.49666 0.50339 0.51013 0.51297 0.52083 0.52191 0.53200 0.54301 0.54886 0.55787 0.56526 0.57409 0.58129 0.60231 0.61096 0.61888 0.62676 0.63049 0.64013 0.65065 0.66092 0.66411 0.67851 0.68139 0.68523 0.70428 0.71591 0.72940 0.74079 0.74601 0.75484 0.76899 0.78827 0.79445 0.80727 0.82657 0.83356 0.84227 0.85822 0.87260 0.88774 0.89763 0.90259 0.92027 0.92296 0.93831 0.96089 0.96886 0.98310 0.99433 1.01420 1.02126 1.03839 1.05398 1.06616 1.07774 1.08800 1.11092 1.12615 1.16225 1.17491 1.24403 1.26778 1.28528 1.31077 1.32759 1.37390 1.38665 1.42365 1.51862 1.52746 1.53645 1.67455 1.70346 1.75141 1.76712 1.80465 1.82117 2.14794 22.16091 22.21765 22.35386 22.47321 22.48973 22.50392 22.51629 22.57562 22.62098 22.62644 22.62754 22.70240 22.71200 31.29709 31.30104 31.32932 41.41287 41.41705 41.42215 41.49420 41.51338 41.54005 41.54261 52.87749 52.90037 53.02768 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 F F F O O O O O O O N N N C C C C C C C C C C C C C H H H H H H -0.156943 -0.152404 -0.153339 -0.283075 -0.170365 -0.169955 -0.179425 -0.176797 -0.184208 -0.191604 0.016041 0.021929 0.022309 0.227375 0.302023 0.320880 0.499654 -0.478582 -0.300484 -0.312857 -0.493150 -0.538663 0.472124 0.449122 0.276965 -0.525452 0.318943 0.283425 0.280560 0.312423 0.322989 0.340545 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 22 23 24 25 26 F F F O O O O O O O N N N C C C C C C C C C C C C C -0.156943 -0.152404 -0.153339 -0.283075 -0.170365 -0.169955 -0.179425 -0.176797 -0.184208 -0.191604 0.016041 0.021929 0.022309 0.227375 0.302023 0.320880 0.499654 -0.159640 -0.017060 -0.032297 -0.180728 -0.215675 0.472124 0.449122 0.276965 -0.184907 0.00000 -1.32077023e+00 -2.55145104e-01 -1.63603015e+00 2.92284226e+02 -1.18652033e+01 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