Gaussian 09 GINC-KIMIK2106 CBGUSER 000000474 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 371.1381609999998 0 1 AuxInfo=1/0/N:25,26,19,24,21,18,22,16,15,23,20,17,13,12,11,10,14,9,4,3,7,8,5,2,6,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2,22.1,26.4/rA:45P4OOOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s6;s3;s4s15;s2s9s15;s2s16;s5s18;s9s11;s9s10;s10s20;s12s13s22;s11s12;s14;s14;s15;s16;s17;s18;s19;s19;s3;s4;s21;s24;s13;s13;s7;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15384.inp" -scrdir="/scratch/" chk=000000474.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 000000474 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 31 16 16 16 16 16 16 16 14 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 24 25 25 25 26 26 26 5 6 7 8 17 18 15 33 16 34 19 14 39 17 20 21 21 22 20 24 23 24 23 37 38 25 26 16 17 27 18 28 29 19 30 31 32 22 35 23 36 40 41 42 43 44 45 1.6195 1.6208 1.6192 1.502 1.4408 1.438 1.4169 0.9723 1.415 0.9722 1.4172 1.4546 0.981 1.4616 1.3665 1.3704 1.3167 1.3722 1.3414 1.3508 1.3549 1.355 1.4055 1.0109 1.0111 1.4589 1.4589 1.5139 1.5245 1.096 1.5203 1.0961 1.0961 1.5183 1.0952 1.0949 1.0948 1.3858 1.0816 1.3913 1.0847 1.0961 1.0956 1.0953 1.0983 1.093 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 17 15 16 1 1 1 17 17 20 21 20 23 23 23 37 6 6 25 3 3 3 16 16 17 4 4 4 15 15 18 2 2 2 9 9 15 2 2 2 16 16 19 5 5 5 18 18 31 9 9 11 9 9 10 10 10 20 12 12 13 11 11 12 14 14 14 40 40 41 14 14 14 43 43 44 1 1 1 1 1 1 2 3 4 5 6 7 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 26 26 26 6 7 8 7 8 8 18 33 34 19 14 39 20 21 21 22 24 24 37 38 38 25 26 26 16 17 27 17 27 27 15 18 28 18 28 28 9 15 29 15 29 29 16 19 30 19 30 30 18 31 32 31 32 32 11 22 22 10 35 35 20 23 23 13 22 22 12 36 36 40 41 42 41 42 42 43 44 45 44 45 45 103.985 104.0389 114.2739 104.0389 114.7228 114.4677 108.368 107.426 108.4377 119.961 112.4025 118.8604 126.8984 126.0788 107.0229 104.8518 110.464 117.5083 119.2299 120.3515 120.4186 104.5618 104.5878 111.0562 111.8821 111.815 107.4312 101.7792 110.5829 113.3872 111.0274 111.9786 108.573 101.549 111.0247 112.6008 109.2619 107.1497 107.6549 113.6795 107.6254 111.3051 106.0819 109.479 106.7304 113.3771 111.076 109.8123 109.0086 106.8958 111.1467 110.6969 110.7536 108.2733 127.5547 105.2099 127.2354 112.1832 122.5383 125.2765 110.7323 132.3936 116.8741 120.1971 119.0907 120.7122 128.8275 115.6618 115.5107 112.377 109.9829 110.6049 108.2358 108.5557 106.9013 109.7686 111.1688 113.8904 103.3453 106.3052 111.6983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 18 18 18 17 17 17 33 33 33 34 34 34 1 1 1 1 1 20 20 20 21 21 21 17 17 21 21 17 17 20 20 22 22 21 21 24 24 20 20 24 24 23 23 37 37 38 38 6 6 6 26 26 26 6 6 6 25 25 25 3 3 3 17 17 17 27 27 27 3 3 3 16 16 16 27 27 27 4 4 4 15 15 15 28 28 28 2 2 2 16 16 16 30 30 30 9 9 11 11 10 10 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 6 6 6 7 7 7 17 17 17 18 18 18 15 15 15 16 16 16 19 19 19 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 20 20 24 24 23 23 24 24 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 14 14 14 39 39 39 9 15 29 16 19 30 16 17 27 15 18 28 18 31 32 25 26 2 15 29 2 15 29 11 22 11 22 10 35 10 35 9 35 20 23 9 22 12 36 13 22 11 36 12 22 12 22 40 41 42 40 41 42 43 44 45 43 44 45 4 18 28 4 18 28 4 18 28 2 9 29 2 9 29 2 9 29 2 19 30 2 19 30 2 19 30 5 31 32 5 31 32 5 31 32 10 23 10 23 12 13 12 13 -54.1921 54.4685 179.9966 -65.5249 -174.1855 60.0014 79.1051 -172.2742 -46.2998 129.9533 6.3755 -113.4428 18.149 140.8314 -100.3702 -174.0645 -60.6285 64.3884 -58.8255 53.908 178.8542 119.9976 -120.3123 -2.353 -179.9993 -63.18 116.6342 -123.741 0.0115 -63.3933 56.2315 179.984 0.024 -179.9724 -179.9528 0.0509 179.9703 0.4607 -0.0527 -179.5623 0.03 179.5236 0.0038 179.9817 179.9984 -0.006 0.0095 -179.9864 179.9319 -0.0269 0.0069 -179.9972 0.0168 179.975 -179.9737 -0.0156 56.7064 -63.9439 178.203 -55.556 -176.2063 65.9406 -154.7424 91.5417 -35.6981 -42.4965 -156.2124 76.5478 -83.8611 156.9429 37.0245 156.612 37.4161 -82.5023 35.8521 -83.3439 156.7377 -147.6164 91.5661 -30.1632 -28.042 -148.8595 89.4111 90.7385 -30.079 -151.8084 -153.6988 86.1227 -38.0931 -35.1829 -155.3614 80.4228 83.6141 -36.5644 -160.7802 61.3006 -56.0062 -176.1123 179.5298 62.223 -57.8831 -55.5705 -172.8772 67.0166 -0.0349 179.9834 179.9687 -0.0129 -179.9472 0.0942 0.0296 -179.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100283 LenC2= 15958 LenP2D= 48385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.34D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 184 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00187 0.00339 0.00470 0.00603 0.00621 0.00776 0.00891 0.01540 0.01619 0.01621 0.01902 0.02041 0.02066 0.02136 0.02224 0.02274 0.02335 0.02352 0.02690 0.02895 0.03215 0.03397 0.03522 0.03958 0.04439 0.04782 0.05159 0.05380 0.05597 0.05627 0.05826 0.06104 0.06163 0.06250 0.06564 0.06834 0.07238 0.07457 0.07755 0.07841 0.07906 0.09272 0.09913 0.11590 0.11975 0.12178 0.13582 0.14034 0.14955 0.15204 0.15726 0.15987 0.15994 0.15999 0.16007 0.16024 0.16056 0.16241 0.16327 0.16484 0.16969 0.17278 0.17886 0.18461 0.19669 0.20111 0.20258 0.21254 0.22402 0.23244 0.23806 0.24417 0.24906 0.24981 0.25284 0.26237 0.26731 0.26814 0.29792 0.30747 0.30992 0.31878 0.33742 0.33950 0.34020 0.34123 0.34137 0.34207 0.34292 0.34324 0.34459 0.34487 0.34525 0.34730 0.34887 0.35456 0.35674 0.35812 0.36707 0.37473 0.38087 0.38480 0.40404 0.40627 0.40930 0.43518 0.44760 0.45060 0.45568 0.45801 0.45834 0.47192 0.47717 0.49093 0.50683 0.51302 0.51459 0.52597 0.53108 0.54660 0.56713 0.57504 0.60885 0.65083 0.69628 0.73039 0.82841 1.78809 RFO step: Lambda=-4.88066995D-07. 1 2 3 0.00281298 0.00000623 0.00000000 0.00000207 0.00000117 0.00000117 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 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 3.28211 3.33309 3.21486 2.98783 2.76559 2.83507 2.72132 1.92313 2.72785 1.93359 2.81544 2.91247 1.87529 2.79825 2.63900 2.65507 2.54754 2.65909 2.59105 2.58648 2.60429 2.57721 2.58156 1.92392 1.92395 2.81464 2.82573 2.90346 2.95421 2.10060 2.94026 2.10480 2.09312 2.90419 2.09586 2.08024 2.09214 2.68381 2.05228 2.69470 2.06641 2.09125 2.08053 2.08631 2.08768 2.07947 2.09133 1.86853 1.69803 2.06587 1.73021 2.00193 2.04872 1.88005 1.83816 1.94994 2.09027 1.97095 1.98693 2.17304 2.24720 1.86034 1.81656 1.95663 2.07193 2.07860 2.09142 2.11312 1.77881 1.86521 1.96601 1.96997 1.95310 1.96199 1.78626 1.87997 1.90299 1.93976 1.96148 1.95261 1.78846 1.88944 1.92437 1.91095 1.88881 1.90082 1.95229 1.89785 1.91254 1.84245 1.89103 1.90152 1.98571 1.89933 1.93988 1.99873 1.81028 1.88487 1.91023 1.94313 1.91104 2.24568 1.83792 2.19958 1.97118 2.11503 2.19683 1.93873 2.31206 2.03238 2.07311 2.07614 2.13393 2.22969 2.02927 2.02422 1.95395 1.90685 1.86960 1.91268 1.91836 1.90136 1.86497 1.89668 1.95078 1.89848 1.92103 1.93005 0.97935 2.75830 -1.31554 -1.62420 2.90337 0.70556 -0.09772 1.79893 -2.31912 2.19400 0.06190 -2.01607 0.33779 2.47103 -1.69951 3.09296 -1.18632 0.96214 -2.81015 -0.81728 1.35867 1.12125 -3.08127 -1.05431 2.69538 -1.52184 -2.94904 -0.85540 1.25919 0.28060 2.37424 -1.79435 0.07041 -3.07471 3.14039 -0.00474 3.07487 -0.08404 0.00897 3.13323 -0.00897 -3.13227 0.00572 3.13958 3.13911 0.00174 -0.00321 3.14135 -3.13719 0.00440 0.00019 3.13882 0.00394 -3.13766 3.13529 -0.00630 1.02876 -1.09321 3.13290 -0.96383 -3.08579 1.14032 -3.10838 1.12899 -1.00581 -1.16896 3.06840 0.93360 -1.46380 2.72073 0.68722 2.71712 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0.00006 0.00007 0.00010 0.00007 0.00008 0.00011 -0.00010 -0.00009 -0.00008 -0.00027 -0.00026 -0.00025 -0.00027 -0.00027 -0.00025 0.00077 0.00082 0.00068 0.00099 0.00104 0.00089 0.00090 0.00095 0.00080 -0.00031 -0.00019 -0.00036 -0.00048 -0.00036 -0.00053 -0.00028 -0.00016 -0.00032 0.00209 0.00223 0.00245 0.00211 0.00225 0.00247 0.00222 0.00236 0.00258 -0.00005 -0.00009 0.00009 0.00005 -0.00008 -0.00015 -0.00002 -0.00010 -0.00047 0.00021 0.00029 -0.00002 -0.00009 -0.00007 -0.00003 -0.00028 0.00004 -0.00019 -0.00047 0.00003 0.00008 -0.00007 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00010 -0.00008 0.00001 0.00015 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00029 0.00040 -0.00040 -0.00019 -0.00004 0.00003 0.00000 -0.00025 0.00046 0.00047 0.00015 -0.00053 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 -0.00017 0.00007 0.00012 -0.00006 -0.00005 0.00017 -0.00018 0.00001 -0.00008 0.00008 -0.00023 -0.00023 0.00033 0.00015 0.00011 -0.00006 -0.00018 -0.00001 0.00009 0.00005 -0.00015 -0.00025 0.00016 0.00075 -0.00038 -0.00015 -0.00041 0.00032 0.00036 -0.00015 0.00006 -0.00016 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00005 0.00005 0.00010 0.00009 -0.00026 -0.00020 0.00023 0.00008 -0.00009 -0.00009 -0.00003 0.00006 0.00008 -0.00138 -0.00139 -0.00127 -0.00043 -0.00085 -0.00074 0.00190 0.00226 0.00209 -0.00163 -0.00165 -0.00157 0.00165 0.00232 0.00209 -0.00083 -0.00058 -0.00064 -0.00265 -0.00294 -0.00286 0.00241 0.00222 0.00234 -0.00014 -0.00015 0.00028 0.00027 0.00039 0.00068 0.00066 0.00078 0.00024 0.00036 -0.00008 0.00004 -0.00047 -0.00029 -0.00013 0.00005 0.00015 -0.00003 -0.00012 0.00000 0.00008 -0.00007 0.00002 -0.00003 -0.00004 -0.00003 0.00003 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00023 0.00045 0.00007 0.00042 0.00064 0.00026 0.00018 0.00022 0.00024 0.00006 0.00010 0.00013 0.00003 0.00010 -0.00008 -0.00007 0.00001 -0.00018 -0.00009 -0.00001 -0.00020 0.00078 0.00070 0.00056 0.00099 0.00091 0.00077 0.00087 0.00079 0.00065 -0.00075 -0.00076 -0.00082 -0.00094 -0.00096 -0.00101 -0.00062 -0.00064 -0.00069 0.00220 0.00214 0.00241 0.00229 0.00224 0.00251 0.00224 0.00219 0.00246 0.00005 -0.00005 0.00016 0.00006 -0.00014 -0.00013 -0.00001 0.00000 3.28164 3.33330 3.21515 2.98782 2.76550 2.83500 2.72129 1.92285 2.72789 1.93340 2.81497 2.91250 1.87537 2.79818 2.63901 2.65511 2.54752 2.65909 2.59104 2.58645 2.60426 2.57722 2.58157 1.92392 1.92394 2.81459 2.82574 2.90350 2.95421 2.10059 2.94016 2.10472 2.09313 2.90434 2.09588 2.08021 2.09218 2.68382 2.05228 2.69472 2.06640 2.09129 2.08051 2.08631 2.08770 2.07948 2.09130 1.86883 1.69843 2.06547 1.73002 2.00189 2.04876 1.88004 1.83790 1.95040 2.09075 1.97110 1.98640 2.17302 2.24721 1.86033 1.81656 1.95659 2.07192 2.07858 2.09146 2.11310 1.77877 1.86503 1.96608 1.97008 1.95305 1.96194 1.78643 1.87979 1.90300 1.93968 1.96156 1.95238 1.78823 1.88976 1.92451 1.91106 1.88875 1.90064 1.95228 1.89794 1.91259 1.84230 1.89078 1.90169 1.98647 1.89895 1.93973 1.99832 1.81060 1.88523 1.91008 1.94319 1.91088 2.24565 1.83791 2.19962 1.97120 2.11499 2.19685 1.93874 2.31207 2.03235 2.07309 2.07614 2.13395 2.22973 2.02927 2.02418 1.95401 1.90694 1.86969 1.91242 1.91815 1.90159 1.86505 1.89658 1.95069 1.89845 1.92109 1.93012 0.97797 2.75691 -1.31680 -1.62463 2.90251 0.70482 -0.09581 1.80119 -2.31703 2.19237 0.06026 -2.01765 0.33944 2.47335 -1.69742 3.09212 -1.18690 0.96150 -2.81280 -0.82022 1.35581 1.12365 -3.07905 -1.05197 2.69524 -1.52199 -2.94876 -0.85513 1.25958 0.28127 2.37491 -1.79357 0.07065 -3.07435 3.14031 -0.00469 3.07441 -0.08434 0.00884 3.13328 -0.00881 -3.13230 0.00559 3.13958 3.13919 0.00167 -0.00319 3.14133 -3.13723 0.00437 0.00022 3.13890 0.00394 -3.13767 3.13531 -0.00630 1.02898 -1.09276 3.13297 -0.96341 -3.08515 1.14058 -3.10820 1.12921 -1.00557 -1.16890 3.06851 0.93373 -1.46378 2.72083 0.68714 2.71705 0.61848 -1.41522 0.71239 -1.38618 2.86331 -2.55028 1.62625 -0.47995 -0.43615 -2.54280 1.63418 1.55150 -0.55516 -2.66136 -2.68863 1.52336 -0.64991 -0.60530 -2.67650 1.43341 1.40327 -0.66793 -2.84121 1.86617 -0.15754 -2.27240 -2.37376 1.88572 -0.22914 -0.22255 -2.24625 1.92207 -0.00048 -3.13581 3.13782 0.00249 -3.13918 0.00242 -0.00552 3.13609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000036 0.009614 0.002814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.891167e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 24 25 25 25 26 26 26 5 6 7 8 17 18 15 33 16 34 19 14 39 17 20 21 21 22 20 24 23 24 23 37 38 25 26 16 17 27 18 28 29 19 30 31 32 22 35 23 36 40 41 42 43 44 45 1.7368 1.7638 1.7012 1.5811 1.4635 1.5003 1.4401 1.0177 1.4435 1.0232 1.4899 1.5412 0.9924 1.4808 1.3965 1.405 1.3481 1.4071 1.3711 1.3687 1.3781 1.3638 1.3661 1.0181 1.0181 1.4894 1.4953 1.5364 1.5633 1.1116 1.5559 1.1138 1.1076 1.5368 1.1091 1.1008 1.1071 1.4202 1.086 1.426 1.0935 1.1066 1.101 1.104 1.1048 1.1004 1.1067 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 17 15 16 1 1 1 17 17 20 21 20 23 23 23 37 6 6 25 3 3 3 16 16 17 4 4 4 15 15 18 2 2 2 9 9 15 2 2 2 16 16 19 5 5 5 18 18 31 9 9 11 9 9 10 10 10 20 12 12 13 11 11 12 14 14 14 40 40 41 14 14 14 43 43 44 1 1 1 1 1 1 2 3 4 5 6 7 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 26 26 26 6 7 8 7 8 8 18 33 34 19 14 39 20 21 21 22 24 24 37 38 38 25 26 26 16 17 27 17 27 27 15 18 28 18 28 28 9 15 29 15 29 29 16 19 30 19 30 30 18 31 32 31 32 32 11 22 22 10 35 35 20 23 23 13 22 22 12 36 36 40 41 42 41 42 42 43 44 45 44 45 45 107.0591 97.2901 118.3657 99.1336 114.702 117.3833 107.7187 105.3187 111.7231 119.7638 112.9271 113.8426 124.5061 128.7551 106.5899 104.0815 112.1068 118.7128 119.0952 119.8296 121.0726 101.9186 106.8686 112.6442 112.8708 111.9045 112.4138 102.345 107.7146 109.0336 111.14 112.3844 111.8761 102.4713 108.2568 110.2581 109.4896 108.221 108.9089 111.8581 108.7388 109.5805 105.5647 108.3482 108.9491 113.7729 108.8238 111.1467 114.5186 103.7212 107.9948 109.448 111.3331 109.4948 128.6681 105.3049 126.0267 112.9404 121.1821 125.8691 111.0808 132.4712 116.4467 118.7805 118.9543 122.2652 127.7519 116.2684 115.9795 111.9533 109.2543 107.1203 109.5884 109.9137 108.9397 106.8549 108.6717 111.7715 108.7746 110.0671 110.5834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 8 5 7 8 5 6 8 18 18 18 17 17 17 33 33 33 34 34 34 1 1 1 1 1 20 20 20 21 21 21 17 17 21 21 17 17 20 20 22 22 21 21 24 24 20 20 24 24 23 23 37 37 38 38 6 6 6 26 26 26 6 6 6 25 25 25 3 3 3 17 17 17 27 27 27 3 3 3 16 16 16 27 27 27 4 4 4 15 15 15 28 28 28 2 2 2 16 16 16 30 30 30 9 9 11 11 10 10 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 5 5 5 6 6 6 7 7 7 17 17 17 18 18 18 15 15 15 16 16 16 19 19 19 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 20 20 24 24 23 23 24 24 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 19 19 19 14 14 14 39 39 39 9 15 29 16 19 30 16 17 27 15 18 28 18 31 32 25 26 2 15 29 2 15 29 11 22 11 22 10 35 10 35 9 35 20 23 9 22 12 36 13 22 11 36 12 22 12 22 40 41 42 40 41 42 43 44 45 43 44 45 4 18 28 4 18 28 4 18 28 2 9 29 2 9 29 2 9 29 2 19 30 2 19 30 2 19 30 5 31 32 5 31 32 5 31 32 10 23 10 23 12 13 12 56.1128 158.039 -75.3749 -93.0597 166.3507 40.4258 -5.5987 103.0712 -132.8761 125.7071 3.5467 -115.5125 19.354 141.5793 -97.3747 177.2133 -67.9709 55.1265 -161.0097 -46.8268 77.8459 64.2427 -176.5435 -60.4076 154.4338 -87.1949 -168.9678 -49.0106 72.1465 16.077 136.0342 -102.8087 4.0342 -176.1682 179.9311 -0.2714 176.1773 -4.8154 0.5137 179.521 -0.5138 -179.4658 0.3275 179.8848 179.858 0.0994 -0.1841 179.9862 -179.7477 0.2524 0.0111 179.8413 0.2255 -179.7745 179.639 -0.361 58.9434 -62.6362 179.5021 -55.2233 -176.803 65.3354 -178.097 64.6863 -57.6287 -66.9767 175.8066 53.4916 -83.8698 155.8863 39.375 155.6798 35.4358 -81.0755 40.822 -79.4219 164.0668 -146.1648 93.1375 -27.5313 -25.0461 -145.7439 93.5874 88.8446 -31.8531 -152.5219 -154.0041 87.3258 -37.1904 -34.6273 -153.2974 82.1864 80.4368 -38.2333 -162.7495 106.7977 -9.1491 -130.3372 -136.1376 107.9157 -13.2724 -12.8792 -128.826 109.9859 -0.0301 -179.6653 179.7745 0.1392 -179.8542 0.1459 -0.3156 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.1381609999998 AuxInfo=1/0/N:25,26,19,24,21,18,22,16,15,23,20,17,13,12,11,10,14,9,4,3,7,8,5,2,6,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2,22.1,26.4/rA:45P4OOOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s6;s3;s4s15;s2s9s15;s2s16;s5s18;s9s11;s9s10;s10s20;s12s13s22;s11s12;s14;s14;s15;s16;s17;s18;s19;s19;s3;s4;s21;s24;s13;s13;s7;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329755 0.000000 7.256922 3.579750 0.000000 5.264252 3.588242 3.098845 0.000000 1.619479 2.817328 5.904098 4.438805 0.000000 1.620762 4.592797 7.042363 4.612369 2.553084 0.000000 1.619153 5.230422 7.748995 5.591526 2.552754 2.553765 0.000000 1.501992 5.169638 8.414510 6.629747 2.622717 2.630417 2.625294 0.000000 6.518015 2.366760 3.252330 4.698672 5.098165 6.560571 7.559236 7.177312 0.000000 7.711636 4.205727 5.031265 6.256901 6.535742 7.565058 9.008948 8.095338 2.230354 0.000000 8.199590 4.024696 4.282111 6.567178 6.640294 8.572319 9.073470 8.753101 2.429282 3.567736 0.000000 9.993227 6.024842 6.299687 8.596813 8.541067 10.306794 11.066490 10.313403 4.020990 3.698704 2.440497 0.000000 10.351718 6.751737 7.251128 9.107311 9.108782 10.418427 11.651056 10.530490 4.614907 3.040569 4.237165 2.393056 0.000000 2.557255 4.336571 6.839815 4.685489 3.018902 1.454561 3.882380 3.113454 5.913101 6.548588 8.085748 9.572004 9.404372 0.000000 6.012335 2.386476 1.416939 2.414821 4.695060 5.765047 6.677410 7.115887 2.500016 4.318191 4.214428 6.218450 6.916264 5.469918 0.000000 4.952426 2.364401 2.428685 1.415003 3.762333 4.705384 5.386512 6.228531 3.639065 5.494708 5.327305 7.477299 8.213551 4.743753 1.513888 0.000000 5.717815 1.440794 2.436634 3.609984 4.220226 5.817386 6.531662 6.601626 1.461600 3.634050 3.063499 5.164227 6.046148 5.465013 1.524481 2.357577 0.000000 3.666665 1.437986 3.613461 2.433901 2.390691 3.607666 4.402913 4.816791 3.439548 5.139309 5.299501 7.331627 7.919743 3.570285 2.350495 1.520323 2.334404 0.000000 2.631280 2.414357 4.792861 3.232901 1.417210 3.018948 3.021885 3.926307 4.732885 6.462077 6.289066 8.404404 9.132166 3.550369 3.712802 2.539369 3.564465 1.518299 0.000000 7.612986 3.461191 4.015207 5.962161 6.143958 7.802368 8.646946 8.147009 1.366517 2.269316 1.341431 2.676951 3.668619 7.146891 3.635290 4.841067 2.530216 4.689493 5.861178 0.000000 6.629390 3.042454 4.040302 4.972997 5.423651 6.437842 7.853580 7.177541 1.370423 1.316733 3.509851 4.436848 4.278015 5.524292 3.123538 4.206188 2.524573 3.853897 5.227019 2.200434 0.000000 8.254461 4.388167 5.006880 6.768932 6.915726 8.322995 9.449988 8.643573 2.186646 1.372236 2.443255 2.367349 2.430756 7.455835 4.547258 5.803856 3.616656 5.546357 6.787786 1.385787 2.131451 0.000000 9.479924 5.640997 6.099399 8.104885 8.126644 9.636103 10.676081 9.771334 3.490578 2.528470 2.831677 1.354867 1.405505 8.759779 5.816840 7.103974 4.850967 6.870332 8.051091 2.366258 3.507410 1.391297 0.000000 9.369734 5.293379 5.470974 7.872660 7.836121 9.775464 10.297801 9.802968 3.538648 4.006162 1.350829 1.355013 3.614336 9.209222 5.490563 6.662384 4.381758 6.604945 7.584245 2.211611 4.351470 2.657193 2.316811 0.000000 3.797367 5.228801 7.091710 4.665855 4.287739 2.304621 4.844236 4.434106 6.532133 6.991515 8.857435 10.284345 9.935146 1.458919 5.800904 5.117170 6.125467 4.285603 4.487399 7.827108 5.980020 8.041726 9.376419 9.985239 0.000000 2.877791 5.222063 8.074834 6.114547 3.653800 2.304995 4.322484 2.664513 6.698002 7.057838 8.754709 10.026774 9.702193 1.458881 6.672726 6.047236 6.434871 4.733842 4.579003 7.804972 6.215763 7.973429 9.180065 9.771094 2.405446 0.000000 6.275302 2.937367 2.034504 2.528558 5.116640 5.783631 7.085784 7.325825 2.637812 3.929108 4.677294 6.366407 6.689085 5.268325 1.095955 2.158603 2.202625 2.787975 4.264546 3.837481 2.758695 4.441951 5.755694 5.850436 5.384715 6.471621 0.000000 5.269234 2.845548 2.560831 2.047342 4.028908 5.245813 5.422967 6.589227 4.215533 6.260893 5.475016 7.784107 8.796725 5.519662 2.164226 1.096075 2.792217 2.189422 2.678193 5.251174 5.018077 6.373813 7.591471 6.817471 5.981851 6.789803 3.046858 0.000000 6.225801 2.057949 2.539550 4.213769 4.642755 6.528424 6.870887 7.105031 2.075525 4.291306 2.622849 4.983780 6.282540 6.334802 2.177070 2.861608 1.096071 3.007341 3.934769 2.614379 3.375602 3.929104 4.965700 3.969902 7.079534 7.271075 3.069909 2.882146 0.000000 3.542659 2.043026 4.141207 2.574355 2.612194 3.100966 4.532650 4.600133 3.640080 4.916788 5.801302 7.597986 7.851258 2.725673 2.766974 2.169871 2.891054 1.095190 2.152178 4.969107 3.647543 5.582005 6.951194 7.044211 3.312375 3.955015 2.771792 3.078185 3.783445 0.000000 3.320050 2.649782 4.785668 3.732918 2.027104 3.997762 3.373750 4.506508 4.920647 6.854548 6.082082 8.324518 9.327434 4.611627 3.933001 2.820780 3.638153 2.163098 1.094870 5.890383 5.662209 6.969380 8.147924 7.370727 5.580553 5.546332 4.704038 2.542365 3.691843 3.063860 0.000000 2.649092 3.368536 5.182750 3.006529 2.080017 2.685114 2.650355 4.122403 5.581311 7.258570 7.238151 9.374576 10.037177 3.519316 4.185166 2.788168 4.375909 2.163739 1.094778 6.777843 5.982149 7.679306 8.981202 8.555899 4.217205 4.669354 4.640202 2.884875 4.782608 2.544143 1.774526 0.000000 7.906950 3.946409 0.972313 3.942958 6.509279 7.708688 8.515337 8.971006 2.981610 4.542929 3.756968 5.571057 6.513893 7.365378 1.943781 3.254252 2.598024 4.245247 5.515802 3.497302 3.750472 4.398920 5.387638 4.822827 7.621123 8.527864 2.293983 3.465609 2.658063 4.687918 5.514136 6.001677 0.000000 5.247922 3.673777 3.461671 0.972198 4.539630 4.385142 5.796412 6.520219 4.579926 5.838715 6.682522 8.528069 8.781887 4.199894 2.575167 1.953862 3.734169 2.560699 3.549237 5.900093 4.582664 6.527392 7.893091 7.942840 4.003329 5.624988 2.285761 2.852677 4.533777 2.286686 4.248516 3.366571 4.156378 0.000000 6.088689 3.041137 4.172355 4.425712 5.057338 5.679711 7.346859 6.687816 2.154631 2.132758 4.500145 5.513344 5.173251 4.680530 3.056009 3.901522 2.825799 3.474194 4.867633 3.233351 1.081605 3.184288 4.536054 5.415630 4.988793 5.445668 2.450992 4.861760 3.853410 2.995381 5.486657 5.488228 4.070126 3.875698 0.000000 10.015504 5.993668 6.021435 8.546538 8.449312 10.525567 10.838457 10.453999 4.458524 5.089925 2.066513 2.068510 4.459204 10.057321 6.192583 7.292495 5.097704 7.299098 8.164892 3.199245 5.382378 3.741583 3.278387 1.084727 10.882721 10.624386 6.667308 7.302798 4.493125 7.844618 7.820749 9.140207 5.397961 8.711058 6.431133 0.000000 11.255661 7.644238 8.067044 10.055165 9.995784 11.378704 12.544043 11.390819 5.517255 4.048443 4.809349 2.596742 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7.448320 7.000118 9.270250 10.138994 3.020167 4.035464 2.611716 4.194797 2.196698 1.107112 6.658335 6.137275 7.716242 9.005695 8.353296 3.343572 4.442067 4.621252 2.425811 4.480438 2.887355 1.803030 0.000000 7.452669 4.060016 1.017679 3.988191 6.886937 7.674675 9.081281 7.115871 3.042667 4.963644 1.848969 4.235820 6.060303 6.714339 1.970733 3.325824 2.693149 4.351676 5.643711 2.704176 4.429173 4.089143 4.695436 2.968724 7.173919 7.350400 2.326939 3.546834 2.747596 4.760499 5.898181 5.799988 0.000000 3.304555 4.050953 4.132100 1.023212 3.632062 2.873725 4.931339 3.351018 5.459246 7.405402 6.284034 8.468959 9.603365 1.738624 3.343687 2.055251 4.369215 2.633063 3.022575 6.235684 6.312959 7.356768 8.427862 7.486585 2.584756 2.604846 3.440109 2.561914 4.989771 2.643924 4.043615 2.645259 4.981852 0.000000 6.208988 2.618540 5.265141 5.836269 5.206793 7.497990 7.249632 5.872297 2.175670 2.170830 4.579203 5.605443 5.277366 7.504655 4.177744 4.782902 2.904339 3.839291 4.763516 3.277116 1.086020 3.233187 4.622633 5.519517 8.518177 8.225198 4.163531 5.374608 3.495862 3.819533 4.565908 5.757435 5.175185 6.265566 0.000000 10.140574 6.571307 4.163996 6.823748 9.662097 10.552974 11.755457 9.490452 4.556366 5.202084 2.096155 2.088591 4.449154 9.558362 4.855580 6.344847 5.154930 7.138258 8.557024 3.267580 5.493932 3.817323 3.328342 1.093495 10.138671 9.926668 4.672717 6.698043 5.207311 7.294304 8.753039 8.862059 3.162236 7.836351 6.542939 0.000000 11.543972 7.945863 7.534419 9.521191 11.001531 12.559991 12.873816 10.652802 5.584561 4.122357 4.786923 2.544657 1.018094 11.965909 7.430888 8.878533 6.976650 8.905813 10.308489 4.482366 5.354082 3.356742 2.062852 3.901333 12.936541 12.235460 6.971490 9.504427 7.273581 8.746658 10.340608 11.028252 6.627231 10.374203 6.290316 4.557684 0.000000 10.502253 6.972539 7.381874 9.036676 9.881821 11.686291 11.699041 9.660861 4.784941 2.818749 4.842242 3.286974 1.018109 11.287953 6.975742 8.290573 6.260627 8.024982 9.330662 4.050591 4.159565 2.653460 2.070375 4.424321 12.341332 11.625461 6.538347 8.960420 6.645255 7.820821 9.294056 10.167040 6.613243 9.787367 4.937724 5.349856 1.772856 0.000000 2.289938 5.836549 8.566776 6.187412 2.464654 3.201091 0.992361 3.540551 8.006584 9.149904 10.036497 11.892448 12.085515 4.648995 7.331245 6.127132 7.196125 4.963092 3.889033 9.296722 7.958777 9.904091 11.261892 11.300491 5.424268 5.349638 7.455120 6.419096 7.773434 4.747712 4.256766 4.161346 9.293523 5.409353 7.166187 12.011857 13.049304 11.807984 0.000000 4.328202 7.101888 7.318573 4.497701 5.101540 2.581746 5.050819 5.100267 8.919378 10.871357 9.771450 12.024607 13.193731 2.162293 6.793770 5.347916 7.685471 5.663115 5.068340 9.779399 9.693113 10.918475 12.017382 10.975150 1.106640 2.736227 7.023729 5.268855 8.088221 5.755291 5.930298 4.181860 8.273213 3.596340 9.453485 11.213968 13.970542 13.347027 5.530322 0.000000 4.005661 5.719577 6.018423 3.584412 4.163095 2.574070 4.986443 4.952084 7.626730 9.691181 8.551110 10.901427 12.095439 2.124166 5.536872 4.040926 6.280937 4.405457 3.720956 8.541073 8.457106 9.734287 10.881120 9.822190 1.100970 3.427150 5.995210 3.724647 6.538069 4.797082 4.457674 2.684865 7.013842 2.816369 8.224918 10.095785 12.897520 12.254103 5.241134 1.803811 0.000000 4.780984 6.398329 5.840643 3.270055 5.324188 3.334356 5.968619 5.236380 7.896743 9.965550 8.383633 10.657435 12.040766 2.098921 5.547661 4.252191 6.661783 5.020925 4.840586 8.581119 8.857172 9.810435 10.803189 9.530917 1.104030 2.741409 5.801643 4.139591 7.020410 5.211318 5.729426 3.945031 6.784270 2.643784 8.806161 9.664087 12.753658 12.306398 6.451689 1.809920 1.794452 0.000000 4.331263 6.566498 6.209623 3.234363 5.478440 3.395708 5.604056 4.029334 7.715106 9.437939 8.202210 10.151021 11.321000 2.101048 5.620459 4.608753 6.830790 5.134067 5.384327 8.291924 8.501614 9.316628 10.216604 9.206426 2.752876 1.104754 5.373803 5.092806 7.528548 4.778022 6.464750 4.918907 6.950977 2.645814 8.490402 9.411009 11.996556 11.542552 6.382162 3.128953 3.744811 2.547507 0.000000 3.038620 6.065682 6.646752 3.566462 4.494923 2.685797 4.210156 2.450403 7.357684 8.816481 8.302760 10.117178 10.929320 2.121421 5.701766 4.682604 6.618701 4.651633 4.825764 8.101409 7.872212 8.940894 9.945370 9.343811 3.419982 1.100411 5.338852 5.369870 7.459448 4.014571 5.917933 4.657795 7.325793 2.846889 7.694588 9.739773 11.678428 10.998438 5.086365 3.725524 4.231156 3.737178 1.792739 0.000000 3.861573 7.280506 7.625986 4.483276 5.289946 2.673033 4.647725 3.900663 8.788868 10.428258 9.638565 11.606490 12.577404 2.165244 6.871791 5.649658 7.855641 5.788648 5.609169 9.555245 9.405581 10.511149 11.526414 10.717760 2.722394 1.106684 6.699462 6.051235 8.550737 5.400298 6.661236 5.118845 8.423726 3.608162 9.198073 11.015302 13.319217 12.686345 5.478055 2.506150 3.724453 3.088132 1.812247 1.814372 0.000000 0.4085486 0.0840240 0.0771096 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100283 LenC2= 15723 LenP2D= 47792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.51D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 284 285 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1662.53695952426 -1662.33247178243 0.204487741834 -1662.89439090004 -0.561919117608 -1662.97433003152 -0.079939131481 -1663.14779165753 -0.173461626009 -1663.15684795821 -0.009056300678 -1663.15925344870 -0.002405490492 -1663.15959362991 -0.000340181213 -1663.15962245876 -0.000028828849 -1663.15976381980 -0.000141361040 -1663.15976108373 0.000002736069 -1663.15976482910 -0.000003745372 -1663.15976478369 0.000000045413 -1663.15976486441 -0.000000080720 -1663.15976486893 -0.000000004514 -1663.15976486905 -0.000000000126 -1663.15976486916 -0.000000000113 -1663.15976487 17 1.659026604765e+03 -9.312184607714e+03 3.287082230394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86806732e-01 -6.97589713e-02 -1.63741407e+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 15 8 8 8 8 8 8 8 7 7 7 7 7 7 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 -0.007316076 -0.002047243 0.022204500 -0.004874548 -0.017116616 0.018932048 0.001469262 0.024066074 0.004258718 0.023092443 0.027243131 -0.004615749 -0.037930428 -0.010026377 0.021163153 0.042181143 0.046273230 -0.041542477 0.034709334 0.043706378 0.007363503 0.010790399 -0.071725971 0.039161641 0.026206059 0.027963195 0.006492906 -0.005865998 -0.028575187 -0.028015711 0.000370088 0.010664340 0.010356434 -0.011861002 -0.004278926 0.002789993 0.010564998 0.022896830 0.018219201 -0.025515457 -0.016941799 -0.017625641 -0.006674318 0.001296966 0.007901219 -0.004265913 -0.002224254 -0.005473844 -0.016804044 -0.012382441 0.005099734 0.018967152 -0.000676224 0.006071223 -0.013751932 0.021767358 -0.006080750 0.002812572 0.012322241 0.015182685 0.020872252 -0.002741911 -0.017266029 -0.005154398 -0.007791141 -0.005295142 -0.031498261 -0.037762890 -0.022051865 -0.009665625 0.007581115 0.014455877 0.002145251 0.014010609 -0.010099675 -0.014619221 -0.040080694 -0.012810754 0.004312240 -0.012480656 -0.006943766 0.000411281 0.004409413 0.000417198 -0.008225182 0.004938607 0.001563666 0.008560192 -0.004223608 -0.009171314 -0.004973222 0.004480710 0.004188009 0.004520645 0.006241774 -0.006366127 -0.018593415 0.002226627 -0.002873429 0.001490271 -0.009860646 -0.014064075 0.003377456 -0.001969741 -0.001683239 -0.003852283 0.002383066 0.005301044 -0.005443697 -0.000750969 0.002835450 0.004851741 -0.001089354 -0.003927560 0.002513536 -0.002180377 0.001424145 0.009553195 -0.001603496 -0.002521176 0.000471296 0.005837354 0.000630554 -0.004808231 -0.005522367 0.001906938 -0.002429069 0.001282282 -0.009570263 0.004486191 0.001201251 0.006754711 0.005393321 0.001260339 0.003324035 0.071725971 0.016527940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1663.25730495463 -1663.25731389018 -0.000008935554 -1663.25731158885 0.000002301333 -1663.25731436827 -0.000002779419 -1663.25731442265 -0.000000054383 -1663.25731442869 -0.000000006036 -1663.25731443014 -0.000000001446 -1663.25731443025 -0.000000000117 -1663.25731443029 -0.000000000037 -1663.25731443 9 1.656445339518e+03 -9.241175797653e+03 3.253748436898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 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= 46971 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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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 N 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|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 0.74229 1.22726 0.95449 1.02664 1.06140 0.21580 1.82875 1.82990 1.82912 0.16541 0.16528 0.16528 0.54854 0.55847 0.55217 0.24866 0.25548 0.22569 1.13241 0.85928 0.94664 0.92801 0.96852 1.30846 1.12499 0.21791 0.43047 0.37592 1.13231 0.85946 0.94216 0.91574 1.07912 1.11384 1.25626 0.27742 0.39051 0.46715 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0.91747 0.77603 0.12051 0.14857 0.06304 1.17449 0.81399 0.75100 0.58519 0.74119 0.89309 0.88458 0.03399 0.14511 0.07437 1.17448 0.81395 0.74577 0.58342 0.75993 0.96312 0.82048 0.00088 0.16296 0.05683 1.17444 0.81407 0.74969 0.64965 0.85224 0.76095 0.96464 0.10461 0.08370 0.19896 1.17426 0.81408 0.76594 0.25521 0.85295 0.88400 0.86403 0.01348 0.11628 0.03425 1.17444 0.81417 0.78187 0.44457 0.90158 0.79696 0.85995 0.11806 0.15278 0.15310 1.17420 0.81399 0.75215 0.38490 0.91244 0.87228 0.86122 0.00421 0.20095 0.12611 1.17442 0.81407 0.77916 0.24680 0.88307 0.81480 0.84941 0.13069 0.05116 0.08459 1.17446 0.81422 0.78226 0.46526 0.83010 0.83693 0.88935 0.19144 0.18603 0.16898 1.17429 0.81428 0.73945 0.68305 0.92096 0.80340 0.95391 0.18362 0.08935 0.20400 1.17429 0.81430 0.73867 0.69502 0.95899 0.88115 0.84085 0.20219 0.15287 0.11852 0.50986 0.24754 0.51275 0.26133 0.51176 0.22367 0.50735 0.19709 0.50678 0.21978 0.51321 0.26003 0.45276 0.16299 0.45504 0.13530 0.50775 0.20066 0.51513 0.23425 0.48613 0.17771 0.48587 0.16576 0.46369 0.12218 0.50774 0.25309 0.51108 0.24735 0.50542 0.24591 0.50573 0.25173 0.50513 0.20123 0.50795 0.26279 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 P O O O O O O O N N N N N N 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 1.399368 -0.292604 -0.433973 -0.458769 -0.516843 -0.440352 -0.664205 -0.583451 -0.185360 -0.085876 -0.155072 -0.063388 -0.606047 -0.149626 -0.122812 -0.182977 -0.097003 -0.081810 -0.352968 0.225521 -0.197461 -0.102444 0.171832 -0.339025 -0.566307 -0.576840 0.242601 0.225922 0.264574 0.295566 0.273449 0.226753 0.384252 0.409667 0.291595 0.250619 0.336157 0.348369 0.414128 0.239172 0.241565 0.248669 0.242534 0.293642 0.229258 0.00000 9.73120902e-01 6.65581378e-01 6.12642192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4734 1.6917 1.5572 3.3771 -127.0869 -169.9625 -155.3824 24.2431 -7.9606 4.2121 23.7237 -19.1519 -4.5718 24.2431 -7.9606 4.2121 -154.4775 130.7183 18.3148 -79.2500 19.0582 -6.7702 56.3922 24.5887 15.3956 0.2113 -12693.9489 -1710.8969 -1756.1398 1263.5231 -266.2245 444.7814 336.1270 197.4177 283.7712 -2484.3778 -2335.1331 -560.5101 -14.5374 24.3378 -25.3024 0 -1663.2573144 4.842E-9 4.872E-5 17.6379877,-14.2389327,-3.399055,18.0241488,-5.9185427,3.1315773 C01 [X(C12H19N6O7P1)] 0.9731209 0.6655814 0.6126422 @ -0.000152508 0.000100149 0.000089954 0.000098511 0.000049508 -0.000026088 -0.000151157 -0.000012688 -0.000045085 0.000031315 -0.000027894 0.000007453 -0.000081270 0.000033761 -0.000128248 0.000021062 0.000013575 -0.000035801 0.000108322 -0.000138745 0.000020820 0.000039795 0.000010883 0.000019094 0.000073462 0.000038547 -0.000006116 0.000019247 0.000050302 0.000010004 -0.000004069 0.000014460 -0.000019831 -0.000021696 -0.000003626 0.000023890 -0.000004670 -0.000012339 0.000008651 0.000015769 0.000051696 -0.000033247 -0.000046329 -0.000097164 0.000057716 -0.000022209 0.000047569 0.000081372 -0.000140611 -0.000020459 -0.000085915 -0.000058176 0.000026885 -0.000061154 0.000103164 -0.000105674 0.000078308 -0.000013466 -0.000008457 0.000011170 -0.000046200 -0.000053713 0.000003334 0.000009972 -0.000007120 -0.000000074 0.000013677 0.000027272 -0.000014499 0.000046284 -0.000048446 -0.000020066 -0.000052050 0.000011596 -0.000014089 0.000012651 -0.000050909 -0.000038541 0.000011938 0.000034966 0.000011105 0.000021013 -0.000023961 -0.000002353 -0.000000245 -0.000000663 0.000020887 -0.000026154 0.000017049 -0.000014749 -0.000005468 0.000015440 -0.000019292 -0.000000962 0.000017717 0.000009545 0.000201489 0.000010987 0.000050991 -0.000018038 -0.000027110 -0.000027078 0.000002021 0.000012901 0.000000399 -0.000013587 0.000005479 0.000012563 0.000000791 0.000000866 0.000006080 -0.000006386 0.000004188 0.000002166 -0.000018316 0.000040118 0.000030063 0.000004867 0.000014252 0.000001001 0.000035302 0.000004018 0.000001229 0.000029926 -0.000010670 0.000000537 -0.000000732 -0.000005949 -0.000002746 0.000001693 -0.000000129 0.000014557 -0.000017972 0.000001532 0.000022086 371.1381609999998 AuxInfo=1/0/N:25,26,19,24,21,18,22,16,15,23,20,17,13,12,11,10,14,9,4,3,7,8,5,2,6,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2,22.1,26.4/rA:45P4OOOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s6;s3;s4s15;s2s9s15;s2s16;s5s18;s9s11;s9s10;s10s20;s12s13s22;s11s12;s14;s14;s15;s16;s17;s18;s19;s19;s3;s4;s21;s24;s13;s13;s7;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000000474 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H19N6O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1381609999998 0 1 AuxInfo=1/0/N:25,26,19,24,21,18,22,16,15,23,20,17,13,12,11,10,14,9,4,3,7,8,5,2,6,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2,22.1,26.4/rA:45P4OOOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s6;s3;s4s15;s2s9s15;s2s16;s5s18;s9s11;s9s10;s10s20;s12s13s22;s11s12;s14;s14;s15;s16;s17;s18;s19;s19;s3;s4;s21;s24;s13;s13;s7;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16209.inp" -scrdir="/scratch/" chk=000000474-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 000000474 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 31 16 16 16 16 16 16 16 14 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000460 0.000087 0.085573 0.025736 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.229895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2667.7247091833 306 712 306 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1381609999998 AuxInfo=1/0/N:25,26,19,24,21,18,22,16,15,23,20,17,13,12,11,10,14,9,4,3,7,8,5,2,6,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2,22.1,26.4/rA:45P4OOOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s6;s3;s4s15;s2s9s15;s2s16;s5s18;s9s11;s9s10;s10s20;s12s13s22;s11s12;s14;s14;s15;s16;s17;s18;s19;s19;s3;s4;s21;s24;s13;s13;s7;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.591699 0.000000 6.729119 3.653375 0.000000 4.078526 3.691750 3.168436 0.000000 1.736816 3.447308 6.170886 4.173861 0.000000 1.763793 5.453517 6.814444 3.870381 2.815108 0.000000 1.701230 5.888116 8.357941 5.754964 2.580810 2.637757 0.000000 1.581092 4.667479 6.534678 3.920612 2.850557 2.818089 2.805055 0.000000 6.555707 2.404267 3.302596 4.737576 5.704588 7.444400 7.944425 6.153194 0.000000 7.923283 4.211807 5.453910 6.751898 7.140455 9.116022 9.111050 7.296070 2.295198 0.000000 8.281593 4.493525 2.779434 5.320743 7.670219 8.829072 9.846113 7.737759 2.494578 3.651490 0.000000 10.187247 6.460268 5.205200 7.528026 9.644680 10.930559 11.682636 9.421205 4.100920 3.781015 2.453360 0.000000 10.637580 7.010566 6.907894 8.783944 10.049006 11.698810 11.937614 9.789907 4.684062 3.107589 4.231894 2.361847 0.000000 2.757581 5.328439 5.841397 2.747638 3.644385 1.541214 4.050812 3.181834 7.019039 8.850160 8.008704 10.153313 11.173377 0.000000 5.498782 2.452848 1.440059 2.458485 4.944640 5.840892 7.114759 5.239356 2.521965 4.721286 3.060736 5.386184 6.675409 5.051407 0.000000 4.293390 2.433997 2.480783 1.443517 3.793350 4.411313 5.904786 4.339354 3.676961 5.835291 4.595521 6.910319 8.081256 3.669682 1.536445 0.000000 5.719231 1.463486 2.489456 3.689232 4.769177 6.378838 7.160497 5.592254 1.480770 3.728312 3.096704 5.221038 6.114741 5.926542 1.563304 2.414878 0.000000 3.366771 1.500255 3.696415 2.493042 2.545965 4.034370 4.849968 3.512632 3.485322 5.351216 5.173868 7.277919 8.008813 3.831512 2.411233 1.555920 2.393532 0.000000 2.793809 2.462561 4.876455 3.318266 1.489868 3.323736 3.977050 3.621742 4.799848 6.568376 6.585901 8.726834 9.382839 3.596142 3.779500 2.590477 3.627642 1.536831 0.000000 7.703863 3.736690 3.365293 5.379699 6.994252 8.497212 9.164809 7.148885 1.396498 2.331227 1.371124 2.726455 3.696034 7.889305 3.063317 4.501519 2.546721 4.652693 6.050401 0.000000 6.760644 2.883260 4.694930 5.726848 5.866532 7.920344 7.959396 6.298314 1.405004 1.348099 3.589948 4.522768 4.357811 7.718789 3.775092 4.703043 2.602203 4.088404 5.244645 2.246034 0.000000 8.439236 4.592028 4.779697 6.560741 7.742468 9.432121 9.790518 7.763684 2.239246 1.407131 2.487492 2.415653 2.445303 8.939692 4.365438 5.721649 3.676188 5.618362 6.979195 1.420212 2.172660 0.000000 9.713557 5.962579 5.552825 7.568259 9.107063 10.652137 11.101920 8.937898 3.571992 2.592897 2.866652 1.378131 1.366103 10.049513 5.397666 6.848249 4.927342 6.915650 8.322823 2.419564 3.584113 1.425974 0.000000 9.511907 5.803068 3.969918 6.505245 8.971821 10.079253 11.078062 8.848312 3.629458 4.109465 1.368704 1.363799 3.601431 9.206025 4.373041 5.905990 4.437447 6.494762 7.932289 2.272848 4.454178 2.724151 2.359042 0.000000 3.932520 6.121579 6.215888 3.444361 4.513516 2.354132 4.973906 4.627630 7.873214 9.875243 8.681736 10.957169 12.164250 1.489442 5.704234 4.265279 6.624082 4.696808 4.243545 8.709888 8.702770 9.876618 10.967638 9.894668 0.000000 3.398006 6.316964 6.577000 3.431368 4.705894 2.439012 4.546245 3.257021 7.721467 9.382494 8.535522 10.502641 11.496385 1.495312 5.796934 4.634232 6.814616 4.837553 4.858990 8.457994 8.375961 9.424948 10.430859 9.614533 2.483819 0.000000 5.481573 2.942517 2.128408 2.552173 5.200272 5.951015 7.124644 4.905467 2.583748 4.458018 2.983994 5.039692 6.239162 5.117013 1.111591 2.153053 2.193853 2.779512 4.278157 2.925071 3.682135 4.068205 5.019277 4.146274 5.975151 5.595527 0.000000 4.807224 2.858977 2.586096 2.126608 4.100501 4.671615 6.308264 5.149522 4.235709 6.485496 5.020162 7.434300 8.720155 3.966236 2.161821 1.113813 2.806511 2.204897 2.705616 5.044492 5.318825 6.335492 7.448487 6.344765 4.184624 5.127362 3.055894 0.000000 6.450478 2.102202 2.551632 4.312466 5.327515 6.972638 7.833251 6.511872 2.115026 4.230677 3.274055 5.433448 6.451078 6.523506 2.198035 2.942611 1.107629 3.102288 4.041005 2.930748 3.191804 4.084978 5.245368 4.579962 7.018358 7.538322 3.068446 2.917641 0.000000 2.934075 2.135757 4.218462 2.592281 2.588980 3.883230 4.472351 2.641426 3.677402 5.243038 5.378411 7.279793 7.853248 3.713420 2.822579 2.182780 2.955658 1.109080 2.195839 4.773558 4.086272 5.580575 6.844722 6.609676 4.861905 4.430237 2.742938 3.094571 3.878418 0.000000 3.669366 2.414569 5.190710 4.220192 2.051717 4.264840 4.571793 4.555151 4.801757 6.486971 6.734137 8.835061 9.392323 4.641340 4.184069 3.227694 3.652486 2.167994 1.100815 6.115624 5.139197 6.986980 8.366017 8.085371 5.135594 5.944656 4.822754 3.122572 3.837507 2.966427 0.000000 3.011984 3.287752 4.910796 3.092308 2.112945 2.900962 4.188517 4.004478 5.510458 7.448320 7.000118 9.270250 10.138994 3.020166 4.035464 2.611716 4.194796 2.196698 1.107111 6.658335 6.137274 7.716242 9.005695 8.353296 3.343572 4.442066 4.621251 2.425811 4.480438 2.887355 1.803030 0.000000 7.452669 4.060016 1.017679 3.988192 6.886937 7.674675 9.081281 7.115871 3.042668 4.963644 1.848970 4.235820 6.060303 6.714338 1.970732 3.325823 2.693149 4.351676 5.643711 2.704177 4.429173 4.089144 4.695437 2.968724 7.173918 7.350399 2.326939 3.546834 2.747597 4.760499 5.898182 5.799988 0.000000 3.304554 4.050952 4.132100 1.023211 3.632062 2.873725 4.931338 3.351017 5.459246 7.405402 6.284034 8.468958 9.603365 1.738624 3.343686 2.055251 4.369215 2.633063 3.022574 6.235684 6.312959 7.356767 8.427861 7.486585 2.584756 2.604846 3.440109 2.561914 4.989771 2.643923 4.043614 2.645259 4.981852 0.000000 6.208988 2.618540 5.265141 5.836269 5.206793 7.497989 7.249632 5.872297 2.175669 2.170830 4.579202 5.605443 5.277366 7.504654 4.177744 4.782902 2.904339 3.839291 4.763516 3.277116 1.086020 3.233186 4.622633 5.519516 8.518176 8.225197 4.163531 5.374608 3.495862 3.819533 4.565908 5.757434 5.175185 6.265565 0.000000 10.140575 6.571307 4.163996 6.823749 9.662098 10.552975 11.755457 9.490452 4.556366 5.202084 2.096155 2.088590 4.449154 9.558362 4.855580 6.344847 5.154930 7.138259 8.557024 3.267580 5.493932 3.817324 3.328343 1.093495 10.138671 9.926668 4.672718 6.698044 5.207312 7.294305 8.753039 8.862059 3.162237 7.836351 6.542939 0.000000 11.543972 7.945864 7.534420 9.521192 11.001532 12.559992 12.873816 10.652803 5.584561 4.122357 4.786923 2.544657 1.018094 11.965909 7.430888 8.878534 6.976650 8.905813 10.308489 4.482366 5.354083 3.356743 2.062853 3.901333 12.936541 12.235460 6.971491 9.504428 7.273581 8.746658 10.340609 11.028252 6.627231 10.374203 6.290316 4.557684 0.000000 10.502253 6.972539 7.381874 9.036676 9.881821 11.686291 11.699041 9.660861 4.784941 2.818749 4.842241 3.286974 1.018109 11.287953 6.975742 8.290573 6.260627 8.024981 9.330662 4.050591 4.159566 2.653460 2.070375 4.424320 12.341332 11.625461 6.538347 8.960420 6.645255 7.820821 9.294056 10.167039 6.613243 9.787367 4.937723 5.349855 1.772856 0.000000 2.289938 5.836548 8.566776 6.187411 2.464653 3.201090 0.992361 3.540551 8.006583 9.149904 10.036496 11.892448 12.085514 4.648994 7.331245 6.127132 7.196125 4.963092 3.889032 9.296722 7.958776 9.904090 11.261891 11.300491 5.424268 5.349638 7.455119 6.419096 7.773433 4.747712 4.256766 4.161346 9.293523 5.409352 7.166187 12.011857 13.049304 11.807984 0.000000 4.328202 7.101887 7.318573 4.497701 5.101541 2.581747 5.050819 5.100267 8.919378 10.871358 9.771450 12.024607 13.193731 2.162293 6.793770 5.347915 7.685471 5.663115 5.068340 9.779399 9.693113 10.918475 12.017382 10.975150 1.106640 2.736227 7.023729 5.268854 8.088221 5.755291 5.930298 4.181860 8.273212 3.596340 9.453484 11.213968 13.970542 13.347026 5.530322 0.000000 4.005661 5.719577 6.018423 3.584412 4.163095 2.574070 4.986442 4.952084 7.626730 9.691182 8.551111 10.901426 12.095439 2.124166 5.536873 4.040926 6.280937 4.405457 3.720956 8.541074 8.457106 9.734287 10.881120 9.822190 1.100971 3.427150 5.995209 3.724647 6.538069 4.797082 4.457674 2.684865 7.013842 2.816369 8.224918 10.095786 12.897521 12.254103 5.241133 1.803811 0.000000 4.780984 6.398329 5.840643 3.270055 5.324188 3.334356 5.968619 5.236380 7.896744 9.965551 8.383634 10.657435 12.040767 2.098921 5.547661 4.252191 6.661784 5.020926 4.840586 8.581120 8.857172 9.810436 10.803189 9.530918 1.104030 2.741409 5.801643 4.139591 7.020410 5.211318 5.729426 3.945032 6.784270 2.643785 8.806161 9.664087 12.753658 12.306398 6.451689 1.809920 1.794452 0.000000 4.331263 6.566498 6.209624 3.234363 5.478440 3.395708 5.604056 4.029334 7.715107 9.437939 8.202210 10.151021 11.321000 2.101048 5.620459 4.608753 6.830791 5.134067 5.384327 8.291924 8.501614 9.316628 10.216604 9.206427 2.752876 1.104754 5.373803 5.092806 7.528548 4.778022 6.464750 4.918907 6.950977 2.645814 8.490402 9.411010 11.996557 11.542552 6.382162 3.128953 3.744811 2.547507 0.000000 3.038620 6.065682 6.646753 3.566462 4.494923 2.685797 4.210155 2.450403 7.357684 8.816482 8.302760 10.117178 10.929321 2.121421 5.701767 4.682604 6.618701 4.651634 4.825764 8.101410 7.872212 8.940894 9.945370 9.343812 3.419981 1.100410 5.338853 5.369870 7.459448 4.014571 5.917933 4.657795 7.325793 2.846889 7.694588 9.739773 11.678429 10.998438 5.086364 3.725524 4.231156 3.737178 1.792738 0.000000 3.861573 7.280506 7.625987 4.483276 5.289946 2.673033 4.647725 3.900662 8.788868 10.428258 9.638566 11.606490 12.577405 2.165245 6.871791 5.649658 7.855641 5.788648 5.609169 9.555246 9.405581 10.511149 11.526414 10.717761 2.722394 1.106685 6.699462 6.051235 8.550738 5.400298 6.661236 5.118845 8.423726 3.608162 9.198073 11.015303 13.319217 12.686346 5.478055 2.506150 3.724453 3.088132 1.812247 1.814371 0.000000 C12H19N6O7P 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 0 371.1381609999998 AuxInfo=1/0/N:25,26,19,24,21,18,22,16,15,23,20,17,13,12,11,10,14,9,4,3,7,8,5,2,6,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2,22.1,26.4/rA:45P4OOOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s6;s3;s4s15;s2s9s15;s2s16;s5s18;s9s11;s9s10;s10s20;s12s13s22;s11s12;s14;s14;s15;s16;s17;s18;s19;s19;s3;s4;s21;s24;s13;s13;s7;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4085486 0.0840240 0.0771096 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= 19701 NPrTT= 100283 LenC2= 15723 LenP2D= 47792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.51D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1662.63676994569 -1661.67028892598 0.966481019713 -1662.54714463897 -0.876855712992 -1661.84149214871 0.705652490263 -1663.19738203992 -1.355889891215 -1663.21853651276 -0.021154472836 -1663.25339155860 -0.034855045840 -1663.25652297195 -0.003131413351 -1663.25697932133 -0.000456349380 -1663.25704334763 -0.000064026304 -1663.25706544238 -0.000022094744 -1663.25716412149 -0.000098679115 -1663.25716196674 0.000002154751 -1663.25716628561 -0.000004318863 -1663.25716830473 -0.000002019124 -1663.25716909240 -0.000000787666 -1663.25716912672 -0.000000034330 -1663.25716912781 -0.000000001088 -1663.25716912801 -0.000000000194 -1663.25716912794 0.000000000069 -1663.25716913 20 1.656446025469e+03 -9.241176021309e+03 3.253748117529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652424 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= 680000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.30D+02 1.32D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.95D+02 2.80D+00. 135 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 9.32D-01 8.09D-02. 135 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 6.26D-04 2.02D-03. 111 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.33D-07 2.50D-05. 19 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.49D-11 2.52D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.44D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 672 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.576 0.977 223.181 26.462 0.916 158.820 457.433 3.406 440.608 86.586 -3.073 306.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7956.100S 2017-04-15T05:29:56.000+02:00 -76.54532 -18.84118 -18.82369 -18.82129 -18.79535 -18.77613 -18.74337 -18.73727 -14.10199 -14.07590 -14.03371 -14.02129 -14.01133 -14.00634 -10.00748 -10.00519 -9.98694 -9.98569 -9.97610 -9.97393 -9.97381 -9.96264 -9.95783 -9.95036 -9.94596 -9.93922 -6.51419 -4.73065 -4.73054 -4.72984 -1.01802 -0.98531 -0.97952 -0.96103 -0.95568 -0.92277 -0.91283 -0.91187 -0.91029 -0.87214 -0.83169 -0.82696 -0.80281 -0.72808 -0.71075 -0.70283 -0.67756 -0.65567 -0.61886 -0.61276 -0.60395 -0.58680 -0.56471 -0.54918 -0.54479 -0.52512 -0.51338 -0.50071 -0.49313 -0.48321 -0.47728 -0.46960 -0.46555 -0.45490 -0.44975 -0.43756 -0.42949 -0.42629 -0.41793 -0.41271 -0.40817 -0.40607 -0.39274 -0.39195 -0.38656 -0.38576 -0.37363 -0.36864 -0.36744 -0.35817 -0.35365 -0.34934 -0.33392 -0.33160 -0.32288 -0.31631 -0.30066 -0.29700 -0.29255 -0.27907 -0.27200 -0.26595 -0.26226 -0.25966 -0.24973 -0.24053 -0.23839 -0.23032 -0.21654 -0.21480 -0.20766 -0.20556 -0.09678 -0.07156 -0.05374 -0.04769 -0.02075 -0.01726 -0.00331 0.00891 0.03440 0.05264 0.05384 0.05889 0.06499 0.07213 0.07757 0.08190 0.08939 0.09182 0.09371 0.09969 0.10315 0.11546 0.11669 0.12737 0.13107 0.13450 0.14008 0.14409 0.15012 0.15440 0.15796 0.16127 0.16834 0.17208 0.17804 0.18498 0.19107 0.19537 0.19753 0.20961 0.21422 0.21451 0.21867 0.22628 0.23719 0.24103 0.24418 0.25458 0.25988 0.26211 0.26499 0.26666 0.27429 0.28558 0.28910 0.29873 0.29964 0.30250 0.31139 0.31606 0.32247 0.32782 0.33015 0.33592 0.34060 0.35452 0.35697 0.35986 0.36692 0.37798 0.38379 0.39558 0.39912 0.40133 0.40877 0.41178 0.41957 0.42938 0.43133 0.44134 0.45059 0.46324 0.46357 0.47344 0.48547 0.49785 0.50336 0.51703 0.53050 0.53627 0.54701 0.56602 0.57530 0.58214 0.58625 0.60177 0.60531 0.61988 0.62461 0.63204 0.63224 0.65263 0.66261 0.67267 0.67857 0.68368 0.69511 0.71863 0.73135 0.73894 0.74648 0.75145 0.75885 0.76969 0.79739 0.80042 0.80569 0.81084 0.81491 0.82318 0.83342 0.84776 0.85282 0.85742 0.88725 0.88932 0.90527 0.91972 0.92791 0.93473 0.94711 0.95236 0.96614 0.97133 0.97922 0.99355 1.00537 1.01896 1.02704 1.04011 1.05575 1.05964 1.07821 1.07961 1.10035 1.10967 1.12664 1.13047 1.13296 1.14877 1.16068 1.18842 1.19495 1.21438 1.22431 1.23063 1.23900 1.26517 1.29856 1.34254 1.34743 1.37857 1.40110 1.44719 1.44908 1.46507 1.48051 1.50453 1.54866 1.56370 1.71043 1.77396 1.81013 1.84282 4.60899 4.63644 4.68405 6.16882 22.33780 22.43326 22.44980 22.49268 22.50562 22.50777 22.55698 22.56222 22.57176 22.59962 22.64730 22.70251 31.43414 31.44069 31.47652 31.51280 31.53656 31.55632 41.37466 41.40157 41.44793 41.51239 41.55178 41.56897 41.60037 166.50787 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 P O O O O O O O N N N N N N 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 1.399714 -0.292746 -0.434012 -0.458776 -0.516966 -0.440521 -0.664207 -0.583501 -0.185583 -0.085885 -0.155199 -0.063386 -0.606027 -0.149585 -0.122718 -0.182956 -0.096500 -0.082161 -0.352614 0.225834 -0.197379 -0.102559 0.171833 -0.338997 -0.566252 -0.576861 0.242525 0.225926 0.264525 0.295578 0.273431 0.226622 0.384240 0.409599 0.291550 0.250582 0.336158 0.348373 0.414132 0.239145 0.241546 0.248648 0.242529 0.293641 0.229261 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 P O O O O O O O N N N N N N C C C C C C C C C C C C 1.399714 -0.292746 -0.049772 -0.049177 -0.516966 -0.440521 -0.250075 -0.583501 -0.185583 -0.085885 -0.155199 -0.063386 0.078503 -0.149585 0.119808 0.042970 0.168025 0.213418 0.147438 0.225834 0.094170 -0.102559 0.171833 -0.088415 0.163088 0.188570 0.00000 -9.37703854e-01 -7.96620532e-02 -9.37857121e-01 2.85576013e+02 9.77411803e-01 2.23181444e+02 2.64621484e+01 9.15511329e-01 1.58819608e+02 -9.0043 -6.7099 -5.2125 -0.0011 -0.0006 -0.0005 11.1967 21.5989 35.6437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1433 21.1313 35.6224 46.0428 54.4795 79.5379 83.5917 88.8416 103.4853 116.4433 128.4006 143.6770 169.6539 171.4803 180.7068 202.0780 208.8844 224.8885 233.6299 247.0967 257.8537 260.6511 279.1069 280.5529 287.0146 304.9959 314.2913 329.6272 348.8366 385.2761 406.1690 421.1741 451.5128 460.9497 494.7597 516.9962 519.8293 533.4699 550.7759 557.9849 564.8372 567.7170 606.3225 615.1380 628.4690 644.6955 664.1837 675.1267 709.7248 739.5887 751.3629 785.2500 792.5889 813.1444 830.2106 844.4760 846.0078 865.4420 877.9491 930.0162 931.3050 961.2108 975.3217 977.2078 987.8572 998.5768 1003.9258 1022.4792 1032.0104 1058.4812 1077.7072 1082.5978 1093.2095 1098.3356 1110.4615 1147.3150 1162.2330 1180.4674 1183.8742 1188.7178 1203.9363 1219.7626 1228.7702 1252.1640 1254.4979 1270.8583 1282.3258 1294.3221 1314.5698 1324.6527 1330.3507 1344.1900 1354.4911 1371.3700 1374.1819 1379.4608 1405.5883 1423.1037 1431.7834 1437.5472 1442.7624 1449.2354 1454.7701 1468.0143 1471.3222 1481.2921 1488.8089 1537.7516 1581.1099 1636.2282 2922.0745 2942.0330 2971.8801 2976.8244 2986.1192 2996.4536 3002.7733 3005.5633 3081.2357 3084.2366 3087.0498 3108.7208 3117.4691 3121.3924 3171.4661 3261.1811 3537.5474 3578.2166 3692.1246 6.5077 6.6047 6.0874 6.0473 6.6204 4.2229 4.4578 5.3262 5.6121 5.8437 6.0265 4.4040 4.7729 5.2068 3.3315 1.0679 5.4637 2.8473 4.1585 1.2740 3.6327 4.8379 3.5554 2.6772 4.9160 4.3464 4.2752 6.6517 7.2433 3.6001 5.6148 3.7479 3.7423 4.6031 3.8567 7.3564 5.5255 1.2666 3.6218 1.0783 3.9778 4.5841 7.4997 6.2978 6.4819 5.1585 9.2761 6.5434 7.2668 10.6846 13.3061 3.9789 5.5808 1.2431 3.0655 1.3073 1.2669 8.1257 3.5281 1.4327 6.0689 2.6686 2.7055 2.0837 2.0122 3.8579 5.0245 5.3058 4.3395 4.7563 4.1698 1.2746 3.2827 3.1918 2.6293 4.7351 1.6053 1.7459 2.6950 1.2895 1.6822 2.3561 1.1623 1.5282 1.2490 1.5026 1.8995 3.6720 1.3426 2.7912 1.3422 1.3524 1.2845 1.9000 1.4424 5.3297 1.1378 1.1482 2.8754 1.1089 1.0589 1.2003 1.0409 1.0636 3.9540 1.3564 1.0550 8.4121 1.8329 2.8120 1.0769 1.0788 1.0844 1.0346 1.0386 1.0831 1.0708 1.0823 1.1007 1.0678 1.0986 1.1000 1.1012 1.1026 1.0925 1.0989 1.0444 1.0659 1.1056 0.0005 0.0017 0.0046 0.0076 0.0116 0.0157 0.0184 0.0248 0.0354 0.0467 0.0585 0.0536 0.0809 0.0902 0.0641 0.0257 0.1405 0.0848 0.1337 0.0458 0.1423 0.1937 0.1632 0.1242 0.2386 0.2382 0.2488 0.4258 0.5193 0.3149 0.5458 0.3917 0.4495 0.5762 0.5562 1.1585 0.8797 0.2124 0.6473 0.1978 0.7477 0.8705 1.6244 1.4041 1.5084 1.2632 2.4110 1.7572 2.1566 3.4434 4.4259 1.4455 2.0656 0.4843 1.2449 0.5493 0.5342 3.5858 1.6023 0.7301 3.1013 1.4527 1.5163 1.1724 1.1569 2.2665 2.9836 3.2682 2.7231 3.1397 2.8534 0.8802 2.3115 2.2686 1.9103 3.6724 1.2776 1.4334 2.2255 1.0735 1.4366 2.0653 1.0340 1.4117 1.1581 1.4299 1.8402 3.6244 1.3670 2.8856 1.3996 1.4397 1.3885 2.1053 1.6048 5.9754 1.3245 1.3701 3.4730 1.3501 1.2987 1.4853 1.2979 1.3505 5.0432 1.7536 1.3778 11.7200 2.6997 4.4355 5.4175 5.5014 5.6431 5.4019 5.4563 5.7295 5.6883 5.7601 6.1571 5.9846 6.1683 6.2634 6.3053 6.3294 6.4744 6.8858 7.7005 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