Gaussian 09 GINC-KIMIK2020 CBGUSER 000130086 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.20069999999987 0 1 AuxInfo=1/0/N:21,19,20,17,18,9,10,7,8,13,16,14,15,12,11,2,6,4,5,1,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39NNNN2N2N2CCCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1;s1;s2s7;s2s8;s1s3s4;s3s6;s12;s13;s4s14;s5s6;s14;s15;s17;s18s19;s16;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22560.inp" -scrdir="/scratch/" chk=000130086.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130086 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 21 7 8 11 9 10 30 5 11 12 11 15 16 12 16 9 22 23 10 24 25 26 27 28 29 13 14 31 32 15 17 18 21 19 33 20 34 20 35 36 37 38 39 1.4615 1.4614 1.3528 1.4658 1.4658 1.0195 1.3531 1.3982 1.3753 1.3043 1.4071 1.3323 1.3157 1.3607 1.528 1.0965 1.0968 1.5279 1.0968 1.0966 1.0953 1.0973 1.0971 1.0954 1.4789 1.5004 1.097 1.0971 1.4057 1.4077 1.4071 1.4672 1.3927 1.0877 1.395 1.0888 1.3877 1.0857 1.0858 1.0945 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 5 5 11 11 3 12 1 1 1 9 9 22 1 1 1 10 10 24 2 2 2 7 7 26 2 2 2 8 8 28 1 1 3 3 3 6 12 12 12 14 14 31 13 13 15 4 4 14 5 5 6 14 14 19 15 15 20 17 17 20 18 18 19 16 16 16 37 37 38 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 11 11 10 30 30 11 12 12 15 16 16 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 3 4 4 6 13 13 14 31 32 31 32 32 15 17 17 14 18 18 6 21 21 19 33 33 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 115.4884 121.9258 121.926 110.0581 109.2998 109.2961 120.2517 109.77 129.8648 127.5368 101.6946 102.7287 110.0732 110.6389 109.1589 109.2328 110.4443 107.254 110.0885 109.1676 110.639 110.4389 109.2257 107.2415 111.6861 108.9546 109.7007 109.204 110.1482 107.0248 111.6854 109.706 108.9244 110.2496 109.174 106.9752 115.3176 120.5114 124.1705 109.794 122.6065 127.4058 111.8011 108.7448 110.147 110.691 109.0673 106.2402 121.5165 118.7282 119.7497 126.2613 115.5365 118.1723 115.7936 122.0114 122.1868 121.002 120.3109 118.6871 121.6872 119.7773 118.5355 119.642 120.132 120.2256 119.7441 120.0556 120.1999 111.0921 110.6716 110.7533 107.9449 107.8882 108.3761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 30 30 30 9 9 9 30 30 30 11 12 5 5 12 12 5 5 11 11 15 15 11 11 3 3 16 16 12 12 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 6 6 6 12 12 31 31 32 32 13 13 17 17 13 13 15 15 4 4 14 14 5 5 5 6 6 6 14 14 33 33 15 15 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 5 5 11 11 11 11 12 12 12 12 11 11 15 15 16 16 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 9 22 23 9 22 23 10 24 25 10 24 25 3 4 3 4 7 26 27 7 26 27 8 28 29 8 28 29 16 16 1 4 1 4 6 13 6 13 1 3 14 18 6 21 3 13 5 21 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 14 31 32 14 31 32 15 17 15 17 15 17 4 18 4 18 19 33 19 33 20 34 20 34 37 38 39 37 38 39 20 35 20 35 19 36 19 36 18 36 18 36 51.3457 172.1692 -70.0302 -137.7997 -16.9761 100.8244 -51.3424 70.042 -172.1674 137.8029 -100.8127 16.9779 90.2303 -90.0091 -99.5017 80.2589 58.2825 179.0034 -64.1377 178.3219 -60.9572 55.9017 -58.2705 64.2819 -178.9334 -178.3121 -55.7597 61.025 179.071 -4.4322 20.6257 -159.125 -155.0779 25.1714 4.8244 -170.4604 -179.1187 5.5964 -170.3908 9.3476 -39.483 142.5552 2.8475 -178.175 -2.8072 172.1918 -0.0693 -179.0448 -53.8323 -174.4077 68.3312 -175.4966 63.928 -53.333 66.7731 -53.8023 -171.0634 53.8162 -68.4247 174.3334 -66.8064 170.9526 53.7107 175.4859 53.245 -63.9969 -57.4818 179.9979 63.9528 128.1059 5.5856 -110.4595 54.7351 -126.1359 176.1375 -4.7336 -67.321 111.8079 0.9512 178.865 -178.1691 -0.2553 -179.3381 0.6415 -0.1933 179.7862 178.7217 -1.318 0.586 -179.4538 177.6471 -62.4535 57.7649 -3.4407 116.4587 -123.3229 0.3264 -179.8818 -179.6535 0.1384 -0.4621 179.787 179.5772 -0.1737 -0.002 179.7486 -179.7936 -0.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11818 LenP2D= 38004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.53D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 159 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00181 0.00616 0.00716 0.00811 0.01027 0.01326 0.01447 0.01549 0.01821 0.01958 0.01972 0.02057 0.02076 0.02085 0.02108 0.02196 0.02207 0.02215 0.02433 0.02554 0.02927 0.02950 0.04093 0.04248 0.04629 0.04985 0.05162 0.05547 0.05601 0.06024 0.06243 0.06345 0.06450 0.07342 0.07421 0.07523 0.08390 0.08737 0.08918 0.09015 0.09175 0.09558 0.09615 0.10281 0.11993 0.12590 0.14783 0.15357 0.15635 0.15975 0.16001 0.16027 0.16173 0.16385 0.16410 0.16662 0.19103 0.20788 0.21636 0.22024 0.22662 0.22765 0.23851 0.24417 0.24708 0.25014 0.27971 0.28852 0.30008 0.31616 0.31698 0.32976 0.33284 0.33550 0.33742 0.33795 0.34009 0.34025 0.34044 0.34059 0.34131 0.34195 0.34232 0.34285 0.34297 0.34546 0.34975 0.35075 0.35297 0.35326 0.35808 0.36352 0.36566 0.36898 0.40082 0.41157 0.42004 0.42444 0.43759 0.44302 0.44991 0.45661 0.45966 0.46531 0.47398 0.48567 0.52765 0.55176 0.59079 0.62416 RFO step: Lambda=-1.47257945D-08. 1 2 0.00082817 0.00000045 0.00000055 0.00000049 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 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 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 2.80044 2.79732 2.61129 2.79824 2.79661 1.94097 2.68297 2.72645 2.63319 2.48288 2.66339 2.57370 2.55061 2.64968 2.91315 2.07423 2.09703 2.91616 2.09502 2.07934 2.08850 2.10891 2.11232 2.08872 2.83084 2.88419 2.07995 2.09582 2.71049 2.67005 2.69248 2.82728 2.66862 2.07259 2.65971 2.06860 2.67579 2.06953 2.07082 2.08698 2.08116 2.08688 1.98377 2.19433 2.09320 1.95955 1.97001 1.97024 2.16320 1.91504 2.20028 2.24291 1.77902 1.81860 1.91477 1.92655 1.89111 1.91776 1.89950 1.91375 1.90838 1.91018 1.88747 1.90897 1.95339 1.89499 1.89964 1.90323 1.97991 1.90420 1.88201 1.89372 1.90986 1.97024 1.90513 1.88645 1.90202 1.88904 2.02273 2.11379 2.14592 1.91246 2.12190 2.24754 1.91023 1.88571 1.91874 1.93739 1.92415 1.88714 2.08485 2.11101 2.08727 2.17199 2.03918 2.06967 1.99962 2.13504 2.14852 2.11617 2.07575 2.09125 2.11349 2.05580 2.11389 2.08261 2.09785 2.10267 2.09665 2.08964 2.09688 1.93028 1.92695 1.92771 1.90461 1.87131 1.90186 0.98601 3.10182 -1.08556 -2.32189 -0.20608 1.88972 -0.97692 1.11379 -3.10796 2.32038 -1.87210 0.18933 0.39707 -2.78476 -2.92039 0.18097 1.04241 3.11799 -1.05269 -2.98981 -0.91423 1.19828 -1.04260 1.05896 -3.12269 2.98974 -1.19189 0.90965 3.04815 0.00475 0.70295 -2.39759 -2.55306 0.62959 -0.00841 3.08325 -3.04922 0.04244 -3.04623 0.05223 -0.72056 2.49587 0.00032 -3.13776 0.00803 -3.07899 -0.00527 3.13278 -0.97829 -3.05326 1.17642 -3.09937 1.10884 -0.94467 1.08810 -0.98687 -3.04038 0.97027 -1.18169 3.05227 -1.12119 3.01003 0.96081 3.06122 0.90926 -1.13996 -1.11017 3.06144 1.00566 1.97107 -0.14051 -2.19629 1.05153 -2.10061 3.13146 -0.02068 -1.06103 2.07002 0.03335 3.09890 -3.09784 -0.03229 -3.11844 0.01893 0.01259 -3.13322 3.10563 -0.04041 0.03430 -3.11173 -2.12357 -0.01379 2.09086 1.02183 3.13162 -1.04692 0.00612 3.13633 -3.13121 -0.00100 -0.01602 3.13016 3.13016 -0.00684 -0.00455 3.13243 -3.13473 0.00225 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00038 -0.00032 -0.00001 0.00025 -0.00014 -0.00032 -0.00002 0.00025 0.00002 -0.00005 0.00000 -0.00027 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 -0.00008 0.00005 0.00007 0.00004 0.00006 0.00007 0.00004 0.00013 0.00015 0.00011 0.00021 0.00021 0.00017 0.00028 0.00028 0.00024 0.00010 0.00006 0.00011 0.00007 0.00011 0.00007 -0.00014 0.00005 -0.00010 0.00009 -0.00001 0.00000 -0.00005 -0.00004 0.00010 0.00012 -0.00007 -0.00005 -0.00102 -0.00083 -0.00092 -0.00072 -0.00053 -0.00062 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00004 0.00000 -0.00001 -0.00004 0.00005 0.00002 0.00012 -0.00003 -0.00002 -0.00001 0.00007 -0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00001 -0.00006 -0.00004 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 0.00003 -0.00012 -0.00008 -0.00005 -0.00003 -0.00005 0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00001 -0.00005 0.00004 0.00002 0.00009 -0.00002 0.00004 0.00004 -0.00006 -0.00009 0.00006 -0.00001 -0.00004 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00020 -0.00012 -0.00011 -0.00026 -0.00032 -0.00033 -0.00146 -0.00152 -0.00152 0.00022 0.00032 0.00022 0.00135 0.00144 0.00135 0.00048 0.00074 -0.00078 -0.00051 0.00005 0.00004 0.00000 -0.00008 -0.00009 -0.00014 -0.00003 0.00003 0.00000 0.00010 0.00016 0.00013 0.00031 0.00002 0.00003 -0.00024 0.00037 0.00010 -0.00001 0.00001 -0.00031 -0.00029 -0.00009 0.00020 -0.00014 -0.00033 -0.00002 0.00018 0.00000 -0.00002 0.00001 -0.00019 0.00007 0.00006 0.00008 0.00013 0.00012 0.00014 0.00010 0.00009 0.00012 -0.00005 -0.00009 -0.00007 -0.00011 -0.00015 -0.00013 0.00001 -0.00002 0.00000 0.00012 0.00007 0.00004 0.00015 0.00010 0.00006 0.00016 0.00012 0.00022 0.00019 0.00022 0.00019 -0.00014 0.00006 -0.00010 0.00010 -0.00002 -0.00001 -0.00005 -0.00004 0.00010 0.00011 -0.00008 -0.00007 -0.00087 -0.00062 -0.00072 -0.00065 -0.00040 -0.00051 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00004 0.00000 0.00003 0.00004 0.00001 -0.00001 -0.00004 2.80049 2.79735 2.61141 2.79821 2.79659 1.94097 2.68304 2.72643 2.63317 2.48283 2.66338 2.57372 2.55062 2.64963 2.91311 2.07425 2.09702 2.91610 2.09503 2.07934 2.08850 2.10890 2.11231 2.08872 2.83087 2.88421 2.07994 2.09582 2.71045 2.67005 2.69247 2.82727 2.66861 2.07259 2.65969 2.06860 2.67579 2.06953 2.07082 2.08695 2.08113 2.08694 1.98380 2.19422 2.09312 1.95950 1.96997 1.97019 2.16325 1.91502 2.20027 2.24293 1.77900 1.81862 1.91480 1.92650 1.89110 1.91771 1.89954 1.91378 1.90847 1.91017 1.88751 1.90901 1.95333 1.89490 1.89970 1.90322 1.97987 1.90416 1.88204 1.89370 1.90988 1.97025 1.90512 1.88648 1.90199 1.88901 2.02274 2.11382 2.14590 1.91246 2.12188 2.24756 1.91023 1.88575 1.91872 1.93741 1.92410 1.88716 2.08482 2.11103 2.08728 2.17192 2.03925 2.06968 1.99963 2.13499 2.14855 2.11616 2.07576 2.09126 2.11348 2.05581 2.11389 2.08262 2.09785 2.10266 2.09665 2.08965 2.09687 1.93025 1.92697 1.92773 1.90482 1.87120 1.90175 0.98575 3.10149 -1.08589 -2.32335 -0.20760 1.88820 -0.97669 1.11411 -3.10774 2.32173 -1.87066 0.19068 0.39754 -2.78402 -2.92117 0.18045 1.04246 3.11804 -1.05269 -2.98989 -0.91432 1.19814 -1.04263 1.05898 -3.12269 2.98984 -1.19173 0.90978 3.04846 0.00477 0.70298 -2.39783 -2.55268 0.62969 -0.00842 3.08326 -3.04953 0.04215 -3.04632 0.05243 -0.72069 2.49554 0.00030 -3.13759 0.00803 -3.07901 -0.00526 3.13259 -0.97822 -3.05320 1.17650 -3.09925 1.10896 -0.94453 1.08821 -0.98678 -3.04026 0.97021 -1.18178 3.05220 -1.12130 3.00989 0.96069 3.06124 0.90924 -1.13996 -1.11005 3.06151 1.00570 1.97121 -0.14042 -2.19623 1.05168 -2.10049 3.13168 -0.02049 -1.06081 2.07021 0.03321 3.09896 -3.09795 -0.03220 -3.11845 0.01892 0.01255 -3.13326 3.10573 -0.04030 0.03422 -3.11180 -2.12444 -0.01440 2.09014 1.02118 3.13121 -1.04743 0.00610 3.13636 -3.13124 -0.00098 -0.01601 3.13021 3.13016 -0.00681 -0.00451 3.13243 -3.13473 0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.003397 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.598706e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 21 7 8 11 9 10 30 5 11 12 11 15 16 12 16 9 22 23 10 24 25 26 27 28 29 13 14 31 32 15 17 18 21 19 33 20 34 20 35 36 37 38 39 1.4819 1.4803 1.3818 1.4808 1.4799 1.0271 1.4198 1.4428 1.3934 1.3139 1.4094 1.3619 1.3497 1.4022 1.5416 1.0976 1.1097 1.5432 1.1086 1.1003 1.1052 1.116 1.1178 1.1053 1.498 1.5262 1.1007 1.1091 1.4343 1.4129 1.4248 1.4961 1.4122 1.0968 1.4075 1.0947 1.416 1.0951 1.0958 1.1044 1.1013 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 9 9 10 5 5 11 11 3 12 1 1 1 9 9 22 1 1 1 10 10 24 2 2 2 7 7 26 2 2 2 8 8 28 1 1 3 3 3 6 12 12 12 14 14 31 13 13 15 4 4 14 5 5 6 14 14 19 15 15 20 17 17 20 18 18 19 16 16 16 37 37 38 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 11 11 10 30 30 11 12 12 15 16 16 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 3 4 4 6 13 13 14 31 32 31 32 32 15 17 17 14 18 18 6 21 21 19 33 33 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 113.6619 125.726 119.9315 112.2739 112.8732 112.8862 123.9424 109.7235 126.067 128.5091 101.9303 104.1983 109.7081 110.3832 108.3527 109.8794 108.8331 109.65 109.3422 109.4455 108.1441 109.3758 111.921 108.575 108.8412 109.0468 113.4403 109.1025 107.8315 108.502 109.4272 112.8867 109.1556 108.0854 108.9776 108.2337 115.894 121.1112 122.9522 109.5758 121.576 128.7746 109.4481 108.0432 109.9358 111.0042 110.2455 108.1251 119.4532 120.9521 119.592 124.4456 116.8366 118.5833 114.5699 122.3287 123.1011 121.2479 118.932 119.8197 121.0939 117.7888 121.1168 119.3249 120.1978 120.4741 120.1293 119.7277 120.1425 110.5966 110.4061 110.4494 109.1261 107.2184 108.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 30 30 30 9 9 9 30 30 30 11 12 5 5 12 12 5 5 11 11 15 15 11 11 3 3 16 16 12 12 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 3 3 3 6 6 6 12 12 31 31 32 32 13 13 17 17 13 13 15 15 4 4 14 14 5 5 5 6 6 6 14 14 33 33 15 15 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 5 5 11 11 11 11 12 12 12 12 11 11 15 15 16 16 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 9 22 23 9 22 23 10 24 25 10 24 25 3 4 3 4 7 26 27 7 26 27 8 28 29 8 28 29 16 16 1 4 1 4 6 13 6 13 1 3 14 18 6 21 3 13 5 21 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 14 31 32 14 31 32 15 17 15 17 15 17 4 18 4 18 19 33 19 33 20 34 20 34 37 38 39 37 38 39 20 35 20 35 19 36 19 36 18 36 18 56.4944 177.721 -62.1981 -133.0343 -11.8077 108.2733 -55.9732 63.8156 -178.073 132.9478 -107.2634 10.848 22.7502 -159.5551 -167.3261 10.3686 59.7257 178.6479 -60.3145 -171.3037 -52.3815 68.6562 -59.7366 60.6737 -178.9168 171.2995 -68.2902 52.1194 174.6461 0.2721 40.2761 -137.3718 -146.2793 36.0728 -0.4817 176.6573 -174.7072 2.4318 -174.5361 2.9924 -41.2849 143.0027 0.0182 -179.7806 0.4602 -176.4131 -0.3022 179.4949 -56.0516 -174.9389 67.4038 -177.5811 63.5316 -54.1256 62.3437 -56.5436 -174.2009 55.5923 -67.7061 174.8823 -64.2395 172.4622 55.0506 175.3952 52.0968 -65.3147 -63.6079 175.4073 57.62 112.9338 -8.0509 -125.8383 60.248 -120.3563 179.4196 -1.1846 -60.7925 118.6033 1.9108 177.5539 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.20069999999987 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1.17427 0.81420 0.73351 0.61332 0.88253 0.91110 0.86310 0.12199 0.18900 0.11810 1.17427 0.81420 0.73301 0.62192 0.86694 0.94311 0.84784 0.10646 0.20768 0.11106 1.17426 0.81426 0.77293 0.26214 0.91885 0.84066 0.82508 -0.02000 0.17299 0.19718 1.17431 0.81395 0.77786 0.25663 0.87589 0.85864 0.85376 -0.03370 0.08765 0.11246 1.17411 0.81413 0.72028 0.71090 0.90018 0.93232 0.91280 0.17371 0.17676 0.17385 1.17434 0.81386 0.75695 0.34963 0.92128 0.86570 0.82006 -0.10460 -0.10446 0.10856 1.17430 0.81389 0.76140 0.36022 0.85857 0.91585 0.84150 0.03549 0.01845 0.16797 1.17432 0.81403 0.78572 0.29068 0.86273 0.90444 0.82965 0.13240 0.01023 0.18466 1.17436 0.81401 0.75382 0.54178 0.91334 0.91155 0.80597 0.08729 0.20187 0.22582 1.17437 0.81398 0.75601 0.54258 0.91946 0.90672 0.79710 0.02676 0.19964 0.21836 1.17437 0.81410 0.75621 0.51415 0.94207 0.89571 0.79259 0.15739 0.01460 0.18315 1.17437 0.81412 0.75544 0.51791 0.92247 0.90570 0.80281 0.02936 0.09127 0.21419 1.17411 0.81433 0.72703 0.68103 0.93238 0.90795 0.93306 0.20024 0.19712 0.20376 0.51852 0.27953 0.51758 0.24825 0.51863 0.25463 0.51744 0.27396 0.52032 0.26531 0.51917 0.27995 0.51850 0.26824 0.52017 0.26557 0.51447 0.22200 0.51063 0.22563 0.51146 0.23167 0.52001 0.23981 0.51601 0.22152 0.52026 0.24226 0.51998 0.24146 0.50986 0.23449 0.51063 0.25130 0.51054 0.24848 -0.0090 -0.8272 0.1422 0.8393 -106.9521 -130.4733 -117.9749 6.9925 0.0487 -3.7485 11.5147 -12.0065 0.4919 6.9925 0.0487 -3.7485 46.6459 -0.3120 7.3029 21.0452 -22.4240 -10.4464 -5.0201 2.8273 -19.4258 -13.4123 -4881.2197 -2445.9979 -584.9290 107.9944 -49.3345 173.0322 9.8425 3.0329 2.9445 -1365.4488 -1006.4923 -483.3057 -76.6785 -3.6283 -15.9212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.20069999999987 AuxInfo=1/0/N:21,19,20,17,18,9,10,7,8,13,16,14,15,12,11,2,6,4,5,1,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39NNNN2N2N2CCCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1;s1;s2s7;s2s8;s1s3s4;s3s6;s12;s13;s4s14;s5s6;s14;s15;s17;s18s19;s16;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841595 0.000000 2.394238 4.944718 0.000000 2.347761 5.000284 2.422830 0.000000 2.959430 4.844336 1.419768 3.635565 0.000000 4.593172 6.951241 2.241355 4.303064 2.325725 0.000000 1.481927 2.458350 2.920676 3.716257 3.001932 4.766094 0.000000 1.480280 2.467925 3.760925 2.812174 4.338948 5.996878 2.479546 0.000000 2.472518 1.480765 4.026596 4.774604 3.674321 5.797775 1.541571 2.917307 0.000000 2.466934 1.479904 4.667532 4.116322 4.820969 6.839273 2.904957 1.543166 2.458456 0.000000 1.381837 4.184225 1.442773 1.313883 2.526821 3.632390 2.548925 2.478300 3.670863 3.621791 0.000000 3.655195 6.288598 1.393424 3.056801 2.300581 1.349723 4.114053 4.972124 5.328506 6.011652 2.527922 0.000000 4.272140 7.080256 2.524221 2.986939 3.725574 2.568709 4.959624 5.356047 6.322498 6.636645 3.029674 1.498014 0.000000 4.494660 7.307494 3.073483 2.516065 4.305275 3.534044 5.542370 5.286358 6.771048 6.566886 3.140478 2.469000 1.526247 0.000000 3.695300 6.371386 2.978776 1.409403 4.211251 4.228166 4.986831 4.194863 6.066596 5.441553 2.453304 3.042810 2.557261 1.434328 0.000000 4.209772 6.153441 2.161037 4.504504 1.361945 1.402151 4.168813 5.628119 4.899659 6.180973 3.559316 2.171673 3.647845 4.428792 4.742478 0.000000 5.875032 8.661320 4.362032 3.780777 5.461771 4.348841 6.943857 6.591177 8.138823 7.845388 4.514951 3.572884 2.558134 1.412931 2.460737 5.374056 0.000000 4.676457 7.086305 4.259179 2.414455 5.350515 5.457325 6.084728 4.824737 6.991360 5.939290 3.605850 4.378418 3.856266 2.458220 1.424800 5.909657 2.814112 0.000000 6.529215 9.188280 5.310493 4.260313 6.367401 5.541832 7.759659 7.003455 8.836093 8.188922 5.226090 4.756760 3.862399 2.461849 2.854105 6.413258 1.412174 2.446752 0.000000 6.015422 8.475933 5.262009 3.719713 6.314261 6.010070 7.381041 6.230596 8.320929 7.331679 4.850767 5.078204 4.364725 2.838738 2.466229 6.641236 2.440868 1.407458 1.415966 0.000000 5.432870 6.938625 3.615210 5.938288 2.504529 2.548671 5.160915 6.818704 5.584895 7.135336 4.956766 3.614782 5.043933 5.815586 6.158490 1.496130 6.621531 7.240878 7.621291 7.895497 0.000000 2.129321 3.412715 2.472742 3.969659 2.316571 3.932430 1.097637 3.424637 2.175317 3.891171 2.681835 3.505937 4.542378 5.344679 5.051848 3.289646 6.710546 6.275778 7.662825 7.468485 4.221453 0.000000 2.112612 2.712116 3.672014 4.174792 3.956843 5.429926 1.109700 2.738286 2.170791 3.298185 3.173143 4.691992 5.314148 5.985386 5.468885 5.005547 7.397193 6.583379 8.247378 7.885484 6.021917 1.804282 0.000000 2.124378 2.747407 4.390414 3.365657 5.080095 6.565733 2.767065 1.108639 3.341570 2.178441 3.117004 5.478924 5.690818 5.734040 4.727869 6.308973 7.047452 5.393842 7.507540 6.776260 7.534086 3.765551 2.559861 0.000000 2.101530 3.437112 3.926111 2.336393 4.674254 6.135211 3.408500 1.100339 3.899056 2.204526 2.525885 5.021739 5.214924 4.839559 3.576636 5.904262 6.031931 3.950955 6.258508 5.352488 7.164419 4.220775 3.728560 1.793600 0.000000 3.422566 2.117126 4.755348 5.744972 4.263141 6.280646 2.170943 3.902174 1.105185 3.405689 4.581304 5.954455 6.998223 7.612316 7.021679 5.330934 8.990054 8.018902 9.774349 9.333212 5.825709 2.525395 2.469540 4.134251 4.934499 0.000000 2.759523 2.180093 3.836020 4.809076 3.186572 5.469382 2.162286 3.350031 1.115985 2.777290 3.692905 5.159002 6.306124 6.668079 5.976794 4.404425 7.968727 6.840413 8.619662 8.111741 4.939612 2.449671 3.078375 4.043601 4.140226 1.802677 0.000000 2.760509 2.173994 4.552980 4.117436 4.538429 6.637487 3.342073 2.168356 2.772339 1.117789 3.648918 5.914352 6.650913 6.455819 5.304789 5.883596 7.657540 5.689205 7.917142 7.027937 6.745492 4.140624 4.010742 3.086200 2.476443 3.782408 2.624501 0.000000 3.417224 2.117851 5.673419 4.791876 5.907529 7.877269 3.890927 2.170808 3.406936 1.105301 4.514641 6.983409 7.482216 7.299301 6.079149 7.266076 8.530625 6.398295 8.752957 7.778913 8.233724 4.926238 4.088243 2.467517 2.568094 4.222735 3.788445 1.801194 0.000000 3.829634 1.027119 5.836948 5.942875 5.579717 7.775095 3.377568 3.385333 2.104752 2.104134 5.140413 7.198143 8.055087 8.258724 7.292059 6.868363 9.594152 7.933154 10.076854 9.315978 7.504614 4.235201 3.620314 3.651769 4.263143 2.408441 2.576675 2.567080 2.408114 0.000000 5.315517 8.088910 3.402759 4.070967 4.409104 2.688249 5.876121 6.442324 7.244542 7.708687 4.099200 2.115865 1.100662 2.178336 3.475388 4.004152 2.653965 4.635801 4.064172 4.871558 5.232694 5.335452 6.198717 6.746764 6.314785 7.844073 7.201673 7.708054 8.571332 9.056132 0.000000 4.031321 6.785963 2.821497 2.960648 4.120682 3.299276 4.646533 5.022729 6.119681 6.407659 2.991893 2.146398 1.109062 2.175073 2.866027 4.241506 3.272705 4.190759 4.486061 4.847908 5.668143 4.341021 4.777728 5.149455 4.968103 6.746076 6.299505 6.607363 7.192518 7.795420 1.789128 0.000000 6.610988 9.430793 4.863457 4.675737 5.881678 4.355432 7.538727 7.453603 8.790301 8.720861 5.247061 3.814405 2.750810 2.167633 3.450137 5.552209 1.096768 3.910855 2.176583 3.436109 6.694500 7.175719 7.961546 7.868843 6.981458 9.566323 8.619444 8.553308 9.456989 10.375583 2.383800 3.505645 0.000000 4.584804 6.676026 4.682361 2.588010 5.682347 6.177734 6.056195 4.416266 6.791966 5.396341 3.775113 5.079978 4.718198 3.440086 2.163931 6.435777 3.908519 1.094656 3.446252 2.184402 7.740847 6.418858 6.547618 5.011113 3.412950 7.863362 6.659263 5.125159 5.710988 7.456692 5.591910 4.932370 5.005199 0.000000 7.620337 10.274800 6.318461 5.355233 7.320914 6.318496 8.836587 8.090172 9.911057 9.261002 6.308737 5.661565 4.736420 3.451090 3.949246 7.250559 2.179305 3.441142 1.095150 2.185675 8.372471 8.703943 9.324884 8.587659 7.323285 10.843767 9.665181 8.959579 9.807131 11.155031 4.744816 5.384879 2.508418 4.356921 0.000000 6.828414 9.121930 6.247932 4.584516 7.240302 7.041205 8.241489 6.875499 9.084857 7.880906 5.752636 6.140642 5.460461 3.934548 3.454619 7.608841 3.436803 2.170577 2.182691 1.095831 8.814646 8.400393 8.752718 7.429008 5.909722 10.130653 8.849843 7.525691 8.218324 9.909863 5.948397 5.919722 4.345734 2.516609 2.521647 0.000000 6.021175 7.483419 4.215843 6.617169 3.235755 2.864553 5.561834 7.458122 6.060399 7.825313 5.593788 4.032470 5.375351 6.360648 6.847490 2.149555 7.153075 8.020817 8.266750 8.653789 1.104384 4.523482 6.287224 8.062760 7.885840 6.138042 5.545681 7.548027 8.930580 8.054656 5.414053 5.907892 7.095381 8.577067 8.991102 9.619321 0.000000 5.364971 6.439436 3.957149 6.202514 2.611199 3.445341 4.964258 6.661969 5.084337 6.741362 5.131679 4.303440 5.789363 6.472214 6.599870 2.144828 7.367789 7.625679 8.280097 8.392641 1.101303 4.107664 5.888538 7.421657 7.088008 5.258589 4.324412 6.296270 7.828537 6.883268 6.119644 6.336224 7.556393 7.987221 9.079463 9.262955 1.797094 0.000000 6.177774 7.783772 4.206870 6.368764 3.223704 2.871356 6.086010 7.518320 6.493796 7.844543 5.545839 4.029008 5.349324 5.952010 6.376599 2.147664 6.551434 7.330610 7.465564 7.818366 1.104330 5.201312 6.987029 8.301235 7.737119 6.811310 5.763505 7.344943 8.923677 8.336149 5.424250 6.132344 6.560484 7.883622 8.111566 8.684120 1.777991 1.795289 0.000000 0.4429921 0.2396141 0.1697309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 239 239 239 239 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11763 LenP2D= 37720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -909.263668757497 -909.307787555469 -0.044118797973 -909.414227486241 -0.106439930772 -907.787436160531 1.626791325710 -909.546834796118 -1.759398635587 -909.476357105799 0.070477690319 -909.604706914213 -0.128349808414 -909.627802763970 -0.023095849757 -909.628679608152 -0.000876844181 -909.628894138467 -0.000214530315 -909.628905778378 -0.000011639911 -909.628908502517 -0.000002724139 -909.628928665524 -0.000020163007 -909.628929060935 -0.000000395411 -909.628928925247 0.000000135688 -909.628929144825 -0.000000219578 -909.628929154921 -0.000000010096 -909.628929155199 -0.000000000277 -909.628929155232 -0.000000000034 -909.628929155269 -0.000000000037 -909.628929155 20 9.068611699204e+02 -5.483085535605e+03 1.983642745094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53912683e-03 -3.25427863e-01 5.59381550e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031581860 0.005057360 -0.000021942 0.002974099 0.013303425 0.003036601 0.015345308 0.008698050 0.016479990 0.001836194 0.003959280 -0.007194176 -0.030642247 -0.003201518 -0.022315413 0.015648623 -0.025408409 0.008513871 -0.003040496 -0.005129675 -0.003403129 0.001645357 0.003051648 0.001265325 -0.006158740 0.000076350 0.009873217 -0.003884819 0.001328574 -0.009771218 0.024952898 0.021313874 0.009484214 0.029771438 0.018986677 0.013545013 0.003654498 -0.000720679 0.006090284 0.013012233 -0.013002898 0.002096325 -0.002697018 0.005416238 -0.001671086 -0.024160098 -0.029673316 -0.014854822 -0.002185389 -0.004759993 0.002372815 0.001759514 0.014705807 -0.005328104 0.014912607 -0.007523250 0.000404803 -0.002283264 0.012228444 -0.006677840 -0.008093791 -0.012982862 -0.005920013 0.003345138 -0.003908674 0.002869571 -0.002254033 0.009899341 0.003550034 -0.003127950 0.010850517 -0.001679812 0.003408965 -0.003208474 -0.002339220 -0.003571048 0.003206161 0.006500796 0.006001412 -0.013764942 0.001286211 0.006864258 -0.012400484 -0.004283170 -0.002111724 0.005275485 -0.005524040 -0.010297312 0.002643322 -0.000191364 0.000023552 -0.002982446 -0.001203444 -0.005034630 0.002170963 0.007872678 -0.000129046 -0.005908415 0.002651729 -0.005846801 0.002135858 0.000924582 0.006663245 -0.001282101 -0.000401374 0.002728929 0.004924969 -0.003253134 0.003637283 -0.002091985 0.001474472 -0.006986307 -0.001347836 0.001324959 -0.004098981 0.000065613 -0.005584189 0.031581860 0.010009423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.679480685089 -909.679506962445 -0.000026277356 -909.679506763894 0.000000198550 -909.679507092508 -0.000000328614 -909.679507103870 -0.000000011362 -909.679507114896 -0.000000011026 -909.679507115287 -0.000000000390 -909.679507115359 -0.000000000073 -909.679507115357 0.000000000002 -909.679507115 9 9.053389220175e+02 -5.434812005981e+03 1.960499988187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.086720 -14.036399 -14.031427 -13.996793 -13.987948 -13.986367 -10.021426 -9.979820 -9.959806 -9.940820 -9.933793 -9.928527 -9.926411 -9.924608 -9.922213 -9.916323 -9.902717 -9.901471 -9.899554 -9.897607 -9.897134 -0.995762 -0.908140 -0.852261 -0.824694 -0.814914 -0.781864 -0.768086 -0.710082 -0.702283 -0.687219 -0.663585 -0.645940 -0.639027 -0.594195 -0.583196 -0.548220 -0.546621 -0.530751 -0.528626 -0.501882 -0.491358 -0.471920 -0.442819 -0.439276 -0.424869 -0.418342 -0.416303 -0.413980 -0.403175 -0.400600 -0.383858 -0.380792 -0.374929 -0.368268 -0.362343 -0.356460 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80.069716 9.053389220175D+02 PT64199.300S Tue Jul 4 23:38:33 2017 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 N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.155335 -0.267496 -0.220972 0.039557 0.007206 -0.068005 -0.359587 -0.349106 -0.421120 -0.426498 0.041636 0.222572 -0.689030 0.398680 0.052365 0.011142 -0.429821 -0.354983 -0.244346 -0.227645 -0.771011 0.201959 0.234173 0.226739 0.208602 0.214374 0.200882 0.213259 0.214259 0.263536 0.263739 0.256868 0.240180 0.262476 0.237485 0.238564 0.255643 0.238071 0.240989 0.00000 -13.98637 -10.02143 -9.97982 -9.95981 -9.94082 -9.93379 -9.92853 -9.92641 -9.92461 -9.92221 -9.91632 -9.90272 -9.90147 -9.89955 -9.89761 -9.89713 -0.99576 -0.90814 -0.85226 -0.82469 -0.81491 -0.78186 -0.76809 -0.71008 -0.70228 -0.68722 -0.66359 -0.64594 -0.63903 -0.59420 -0.58320 -0.54822 -0.54662 -0.53075 -0.52863 -0.50188 -0.49136 -0.47192 -0.44282 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08672 -14.03640 -14.03143 -13.99679 -13.98795 -13.98637 -10.02143 -9.97982 -9.95981 -9.94082 -9.93379 -9.92853 -9.92641 -9.92461 -9.92221 -9.91632 -9.90272 -9.90147 -9.89955 -9.89761 -9.89713 -0.99576 -0.90814 -0.85226 -0.82469 -0.81491 -0.78186 -0.76809 -0.71008 -0.70228 -0.68722 -0.66359 -0.64594 -0.63903 -0.59420 -0.58320 -0.54822 -0.54662 -0.53075 -0.52863 -0.50188 -0.49136 -0.47192 -0.44282 -0.43928 -0.42487 -0.41834 -0.41630 -0.41398 -0.40318 -0.40060 -0.38386 -0.38079 -0.37493 -0.36827 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15914 0.83114 0.81563 0.70240 0.96278 0.98850 1.13567 0.08845 0.11488 0.34528 1.15935 0.83107 0.83233 0.74885 0.92415 0.96914 1.15292 0.12725 0.16142 0.38956 1.15932 0.83082 0.83901 0.73203 0.99980 0.96532 1.08538 0.19468 0.15346 0.34741 1.15947 0.83062 0.85618 0.73127 0.92599 1.12547 0.95099 -0.07111 0.30361 0.29536 1.16011 0.82991 0.90959 0.84580 1.00705 0.85982 0.94392 0.22741 -0.00362 0.28588 1.15985 0.83023 0.89347 0.76252 0.97578 1.02371 0.90745 0.14382 0.17135 0.24087 1.17431 0.81417 0.73476 0.62635 0.81185 0.94591 0.88259 0.04692 0.16073 0.13771 1.17430 0.81419 0.73537 0.61996 0.93955 0.77536 0.92781 0.08757 0.08776 0.17826 1.17433 0.81426 0.73262 0.62856 0.90348 0.81085 0.91738 0.15461 0.09089 0.19421 1.17433 0.81426 0.73198 0.62832 0.82578 0.92048 0.88399 0.07428 0.18829 0.16563 1.17435 0.81445 0.77325 0.21221 0.89354 0.81312 0.84525 -0.02930 0.14185 0.16040 1.17443 0.81399 0.78110 0.28008 0.84665 0.86809 0.82455 -0.03076 0.05469 0.12415 1.17417 0.81415 0.71841 0.73097 0.88981 0.92432 0.90332 0.19105 0.19335 0.14754 1.17438 0.81392 0.75317 0.37942 0.90673 0.83295 0.84626 -0.08436 0.00795 -0.00401 1.17437 0.81395 0.76096 0.38656 0.84109 0.86987 0.86845 0.06008 0.06750 0.06796 1.17445 0.81411 0.78613 0.32685 0.83323 0.90005 0.80601 0.11801 -0.01848 0.18107 1.17439 0.81405 0.75319 0.55238 0.90290 0.86091 0.84946 0.09734 0.20930 0.19770 1.17439 0.81403 0.75357 0.54769 0.90957 0.86057 0.84181 0.05380 0.21159 0.19253 1.17440 0.81417 0.75313 0.52741 0.92401 0.84734 0.83723 0.15929 0.09670 0.12028 1.17442 0.81416 0.75510 0.53099 0.90546 0.85167 0.84794 0.02729 0.13337 0.18326 1.17416 0.81435 0.72538 0.70666 0.93116 0.88369 0.93229 0.20766 0.17723 0.20866 0.51139 0.25189 0.51154 0.26049 0.51149 0.26470 0.50724 0.23640 0.51493 0.27195 0.50969 0.27119 0.51077 0.29335 0.51472 0.26742 0.50610 0.22335 0.50875 0.23525 0.50614 0.24171 0.51614 0.25210 0.51402 0.23870 0.51594 0.25664 0.51609 0.25682 0.50592 0.25359 0.50736 0.25545 0.50564 0.24937 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 N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.143867 -0.296058 -0.307243 -0.107863 -0.065860 -0.109040 -0.335302 -0.340144 -0.421182 -0.407326 0.200866 0.263030 -0.687092 0.373604 0.089205 0.078563 -0.411628 -0.359549 -0.253957 -0.223673 -0.761229 0.236718 0.227968 0.223807 0.256362 0.213118 0.219117 0.195881 0.217852 0.270559 0.255995 0.252150 0.231757 0.247280 0.227422 0.227094 0.240494 0.237184 0.244987 0.00000 -9.43621549e-01 2.69865724e-01 -7.51036415e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3984 0.6859 -0.1909 2.5019 -107.9334 -123.3993 -120.4041 0.0942 2.1077 -4.3152 9.3122 -6.1537 -3.1585 0.0942 2.1077 -4.3152 15.0930 14.0996 1.2527 -19.1484 1.7327 -30.6725 13.2002 13.5686 -31.7438 3.5737 -4774.8343 -2680.7240 -612.0828 65.0595 192.0772 207.7052 215.8486 143.6549 190.9883 -1354.9263 -959.0136 -554.0250 -67.0878 56.0435 60.4426 0 -909.6795071 6.233E-9 1.213E-5 6.9233864,-4.5751028,-2.3482836,0.0700653,1.5669987,-3.2082217 C01 [X(C15H18N6)] -0.9436215 0.2698657 -0.0751036 @ -0.000022609 0.000007304 0.000009066 -0.000000944 0.000000774 0.000001369 0.000026805 0.000030842 0.000007199 -0.000002932 -0.000033815 0.000013724 -0.000030583 -0.000010524 -0.000019525 -0.000027977 -0.000004906 -0.000007394 -0.000014850 0.000004204 -0.000000561 -0.000013782 -0.000004842 -0.000008836 0.000008129 0.000007093 -0.000002952 0.000007080 -0.000006370 -0.000002417 0.000040231 0.000000264 -0.000020068 -0.000013898 0.000007185 0.000003718 0.000002587 -0.000000705 0.000015430 -0.000000407 0.000010907 -0.000010769 0.000002883 0.000016867 0.000000294 0.000041224 -0.000015868 0.000039762 0.000001806 0.000001030 -0.000002158 0.000010536 -0.000009780 -0.000005256 0.000000704 -0.000005601 0.000005515 -0.000009503 -0.000001564 -0.000003553 -0.000039662 0.000011496 0.000021537 0.000000604 -0.000001003 0.000001138 0.000004787 0.000004183 -0.000005788 0.000005736 0.000001066 -0.000006685 -0.000002644 0.000002837 -0.000006872 -0.000003185 0.000001914 0.000000874 -0.000002519 -0.000000627 0.000000381 -0.000001680 -0.000002186 -0.000005660 -0.000001939 0.000001366 -0.000008179 0.000005218 -0.000003356 -0.000008844 0.000000538 0.000005548 0.000001617 -0.000001553 0.000006425 -0.000001801 -0.000001450 0.000001531 0.000003750 -0.000000781 -0.000002862 -0.000004347 -0.000001037 -0.000001760 0.000000014 0.000001380 -0.000005526 -0.000002280 0.000014833 0.000002159 0.000005996 0.000013813 0.000000139 0.000001491 0.000005041 -0.000013838 0.000001068 264.20069999999987 AuxInfo=1/0/N:21,19,20,17,18,9,10,7,8,13,16,14,15,12,11,2,6,4,5,1,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39NNNN2N2N2CCCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1;s1;s2s7;s2s8;s1s3s4;s3s6;s12;s13;s4s14;s5s6;s14;s15;s17;s18s19;s16;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000130086 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.20069999999987 0 1 AuxInfo=1/0/N:21,19,20,17,18,9,10,7,8,13,16,14,15,12,11,2,6,4,5,1,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39NNNN2N2N2CCCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1;s1;s2s7;s2s8;s1s3s4;s3s6;s12;s13;s4s14;s5s6;s14;s15;s17;s18s19;s16;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28651.inp" -scrdir="/scratch/" chk=000130086-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130086 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000057 0.068973 0.023168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238285e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1659.2935730593 246 576 246 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 264.20069999999987 AuxInfo=1/0/N:21,19,20,17,18,9,10,7,8,13,16,14,15,12,11,2,6,4,5,1,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39NNNN2N2N2CCCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1;s1;s2s7;s2s8;s1s3s4;s3s6;s12;s13;s4s14;s5s6;s14;s15;s17;s18s19;s16;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841595 0.000000 2.394238 4.944718 0.000000 2.347761 5.000284 2.422830 0.000000 2.959429 4.844336 1.419768 3.635565 0.000000 4.593172 6.951241 2.241356 4.303065 2.325726 0.000000 1.481927 2.458350 2.920676 3.716258 3.001932 4.766094 0.000000 1.480280 2.467925 3.760924 2.812174 4.338948 5.996878 2.479546 0.000000 2.472517 1.480765 4.026596 4.774604 3.674321 5.797775 1.541571 2.917307 0.000000 2.466934 1.479904 4.667531 4.116322 4.820969 6.839273 2.904957 1.543165 2.458456 0.000000 1.381837 4.184224 1.442772 1.313884 2.526820 3.632390 2.548925 2.478301 3.670863 3.621791 0.000000 3.655196 6.288598 1.393424 3.056802 2.300582 1.349722 4.114053 4.972124 5.328507 6.011653 2.527922 0.000000 4.272140 7.080256 2.524221 2.986940 3.725574 2.568708 4.959624 5.356048 6.322498 6.636645 3.029674 1.498014 0.000000 4.494660 7.307493 3.073483 2.516064 4.305275 3.534045 5.542370 5.286357 6.771048 6.566885 3.140478 2.469000 1.526247 0.000000 3.695300 6.371386 2.978776 1.409403 4.211252 4.228167 4.986831 4.194864 6.066596 5.441553 2.453304 3.042811 2.557261 1.434328 0.000000 4.209772 6.153441 2.161038 4.504505 1.361945 1.402151 4.168814 5.628119 4.899660 6.180972 3.559316 2.171673 3.647845 4.428792 4.742479 0.000000 5.875032 8.661319 4.362031 3.780776 5.461771 4.348841 6.943857 6.591176 8.138823 7.845387 4.514951 3.572884 2.558133 1.412931 2.460736 5.374055 0.000000 4.676457 7.086304 4.259178 2.414454 5.350515 5.457325 6.084728 4.824738 6.991360 5.939289 3.605850 4.378418 3.856267 2.458220 1.424799 5.909657 2.814111 0.000000 6.529215 9.188280 5.310493 4.260313 6.367401 5.541833 7.759659 7.003455 8.836093 8.188922 5.226090 4.756760 3.862398 2.461849 2.854104 6.413258 1.412174 2.446753 0.000000 6.015423 8.475933 5.262009 3.719713 6.314261 6.010070 7.381041 6.230597 8.320929 7.331679 4.850768 5.078205 4.364724 2.838738 2.466229 6.641236 2.440868 1.407459 1.415966 0.000000 5.432869 6.938625 3.615210 5.938288 2.504529 2.548672 5.160915 6.818704 5.584895 7.135336 4.956766 3.614782 5.043934 5.815587 6.158491 1.496131 6.621531 7.240878 7.621292 7.895498 0.000000 2.129320 3.412715 2.472743 3.969660 2.316572 3.932431 1.097637 3.424637 2.175317 3.891171 2.681835 3.505937 4.542378 5.344679 5.051848 3.289647 6.710546 6.275778 7.662825 7.468485 4.221453 0.000000 2.112612 2.712116 3.672014 4.174793 3.956842 5.429926 1.109699 2.738285 2.170791 3.298185 3.173143 4.691993 5.314148 5.985385 5.468886 5.005548 7.397193 6.583379 8.247379 7.885484 6.021917 1.804282 0.000000 2.124379 2.747406 4.390414 3.365657 5.080096 6.565734 2.767066 1.108639 3.341570 2.178441 3.117005 5.478925 5.690818 5.734039 4.727870 6.308974 7.047452 5.393842 7.507540 6.776261 7.534086 3.765551 2.559861 0.000000 2.101530 3.437112 3.926111 2.336393 4.674255 6.135212 3.408501 1.100340 3.899056 2.204526 2.525886 5.021740 5.214924 4.839559 3.576636 5.904263 6.031930 3.950955 6.258508 5.352489 7.164420 4.220775 3.728560 1.793600 0.000000 3.422565 2.117126 4.755348 5.744972 4.263141 6.280646 2.170942 3.902173 1.105185 3.405688 4.581303 5.954455 6.998223 7.612315 7.021678 5.330934 8.990053 8.018901 9.774349 9.333212 5.825709 2.525395 2.469539 4.134250 4.934499 0.000000 2.759523 2.180093 3.836020 4.809077 3.186572 5.469383 2.162286 3.350030 1.115985 2.777290 3.692905 5.159002 6.306125 6.668079 5.976795 4.404426 7.968726 6.840413 8.619662 8.111742 4.939613 2.449672 3.078374 4.043601 4.140227 1.802677 0.000000 2.760508 2.173994 4.552980 4.117437 4.538428 6.637487 3.342073 2.168356 2.772338 1.117788 3.648918 5.914353 6.650913 6.455819 5.304789 5.883596 7.657539 5.689205 7.917142 7.027938 6.745492 4.140623 4.010742 3.086199 2.476443 3.782408 2.624500 0.000000 3.417224 2.117851 5.673418 4.791876 5.907529 7.877269 3.890927 2.170808 3.406935 1.105301 4.514641 6.983409 7.482216 7.299301 6.079149 7.266076 8.530625 6.398295 8.752958 7.778914 8.233724 4.926238 4.088242 2.467517 2.568094 4.222734 3.788444 1.801194 0.000000 3.829633 1.027119 5.836947 5.942875 5.579716 7.775094 3.377568 3.385332 2.104751 2.104134 5.140412 7.198143 8.055087 8.258723 7.292059 6.868363 9.594151 7.933153 10.076854 9.315978 7.504614 4.235200 3.620313 3.651768 4.263143 2.408440 2.576673 2.567079 2.408114 0.000000 5.315517 8.088910 3.402759 4.070966 4.409104 2.688249 5.876121 6.442324 7.244542 7.708686 4.099200 2.115865 1.100661 2.178337 3.475388 4.004152 2.653965 4.635801 4.064172 4.871558 5.232695 5.335452 6.198717 6.746764 6.314785 7.844073 7.201673 7.708054 8.571332 9.056131 0.000000 4.031320 6.785962 2.821497 2.960647 4.120682 3.299276 4.646532 5.022728 6.119681 6.407658 2.991893 2.146398 1.109063 2.175073 2.866027 4.241506 3.272705 4.190759 4.486061 4.847908 5.668143 4.341020 4.777728 5.149455 4.968102 6.746075 6.299505 6.607362 7.192517 7.795419 1.789128 0.000000 6.610989 9.430792 4.863457 4.675737 5.881678 4.355432 7.538727 7.453604 8.790301 8.720861 5.247061 3.814405 2.750809 2.167633 3.450137 5.552209 1.096769 3.910855 2.176584 3.436110 6.694500 7.175719 7.961546 7.868843 6.981459 9.566323 8.619445 8.553308 9.456989 10.375583 2.383800 3.505646 0.000000 4.584805 6.676027 4.682361 2.588010 5.682348 6.177735 6.056196 4.416267 6.791966 5.396341 3.775113 5.079979 4.718199 3.440086 2.163931 6.435777 3.908519 1.094656 3.446252 2.184403 7.740848 6.418858 6.547619 5.011114 3.412950 7.863363 6.659264 5.125160 5.710988 7.456692 5.591910 4.932370 5.005200 0.000000 7.620337 10.274800 6.318460 5.355232 7.320914 6.318496 8.836587 8.090172 9.911057 9.261002 6.308736 5.661565 4.736420 3.451090 3.949246 7.250558 2.179305 3.441142 1.095149 2.185675 8.372471 8.703942 9.324884 8.587659 7.323285 10.843767 9.665181 8.959579 9.807131 11.155030 4.744816 5.384879 2.508418 4.356921 0.000000 6.828414 9.121930 6.247932 4.584516 7.240302 7.041205 8.241490 6.875499 9.084857 7.880905 5.752636 6.140643 5.460461 3.934548 3.454618 7.608841 3.436803 2.170577 2.182692 1.095831 8.814646 8.400393 8.752718 7.429009 5.909722 10.130652 8.849843 7.525691 8.218325 9.909863 5.948397 5.919722 4.345734 2.516609 2.521646 0.000000 6.021174 7.483419 4.215843 6.617169 3.235754 2.864552 5.561833 7.458121 6.060399 7.825312 5.593787 4.032469 5.375351 6.360648 6.847491 2.149555 7.153074 8.020816 8.266750 8.653789 1.104384 4.523481 6.287224 8.062760 7.885840 6.138042 5.545682 7.548027 8.930579 8.054656 5.414054 5.907891 7.095381 8.577067 8.991102 9.619320 0.000000 5.364971 6.439436 3.957149 6.202514 2.611198 3.445340 4.964258 6.661968 5.084337 6.741361 5.131678 4.303440 5.789363 6.472213 6.599870 2.144827 7.367788 7.625678 8.280097 8.392641 1.101303 4.107664 5.888537 7.421658 7.088009 5.258589 4.324412 6.296270 7.828537 6.883267 6.119644 6.336224 7.556393 7.987221 9.079463 9.262955 1.797094 0.000000 6.177774 7.783772 4.206871 6.368765 3.223704 2.871357 6.086010 7.518320 6.493796 7.844543 5.545839 4.029009 5.349324 5.952011 6.376600 2.147664 6.551434 7.330610 7.465565 7.818366 1.104330 5.201313 6.987029 8.301235 7.737120 6.811310 5.763506 7.344943 8.923677 8.336148 5.424251 6.132344 6.560485 7.883623 8.111566 8.684120 1.777991 1.795289 0.000000 C15H18N6 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 0 264.20069999999987 AuxInfo=1/0/N:21,19,20,17,18,9,10,7,8,13,16,14,15,12,11,2,6,4,5,1,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39NNNN2N2N2CCCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s1;s1;s2s7;s2s8;s1s3s4;s3s6;s12;s13;s4s14;s5s6;s14;s15;s17;s18s19;s16;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4429921 0.2396141 0.1697309 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11763 LenP2D= 37720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -909.330998302277 -909.258336743426 0.072661558851 -909.568078749407 -0.309742005981 -909.602405397782 -0.034326648375 -909.669323414617 -0.066918016835 -909.677902888600 -0.008579473983 -909.679316835434 -0.001413946834 -909.679371040616 -0.000054205183 -909.679397587232 -0.000026546615 -909.679439800333 -0.000042213102 -909.679439441873 0.000000358461 -909.679440287534 -0.000000845662 -909.679440426688 -0.000000139154 -909.679440469913 -0.000000043225 -909.679440473240 -0.000000003327 -909.679440473428 -0.000000000188 -909.679440473444 -0.000000000016 -909.679440473480 -0.000000000036 -909.679440473 18 9.053392366046e+02 -5.434812697616e+03 1.960500447478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063808. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 6.65D+02 1.23D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.05D+02 2.13D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 6.69D-01 7.43D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.20D-04 1.02D-03. 78 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.66D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.06D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.54D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.617 12.202 216.589 5.925 12.253 132.121 526.612 12.493 393.596 14.336 39.109 239.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3818.700S Tue Jul 4 23:54:53 2017 -14.08671 -14.03639 -14.03141 -13.99678 -13.98794 -13.98636 -10.02142 -9.97981 -9.95979 -9.94082 -9.93379 -9.92852 -9.92641 -9.92460 -9.92222 -9.91633 -9.90272 -9.90147 -9.89955 -9.89761 -9.89713 -0.99575 -0.90813 -0.85226 -0.82469 -0.81491 -0.78186 -0.76808 -0.71008 -0.70228 -0.68722 -0.66358 -0.64594 -0.63903 -0.59419 -0.58319 -0.54822 -0.54662 -0.53075 -0.52862 -0.50188 -0.49136 -0.47192 -0.44282 -0.43927 -0.42486 -0.41834 -0.41630 -0.41398 -0.40317 -0.40060 -0.38386 -0.38079 -0.37493 -0.36826 -0.36234 -0.35646 -0.35149 -0.34736 -0.33405 -0.31912 -0.31663 -0.31421 -0.31260 -0.30621 -0.30288 -0.27317 -0.25697 -0.24621 -0.23323 -0.22387 -0.21850 -0.20675 -0.18059 -0.17185 -0.06497 -0.03543 -0.02856 0.00307 0.00765 0.05602 0.07580 0.08369 0.08894 0.09663 0.10364 0.10791 0.11274 0.11669 0.12003 0.12961 0.13135 0.13591 0.13966 0.14249 0.14590 0.14973 0.15248 0.16009 0.16346 0.16848 0.17089 0.17267 0.17492 0.18512 0.18782 0.19657 0.19912 0.20049 0.20288 0.21426 0.21874 0.22404 0.22908 0.24373 0.24963 0.25911 0.26073 0.26488 0.27543 0.27958 0.28370 0.28964 0.30004 0.30938 0.31180 0.31872 0.32451 0.33188 0.33893 0.34235 0.34943 0.35222 0.35953 0.36514 0.37102 0.37259 0.37882 0.38249 0.38549 0.38808 0.40432 0.40539 0.41521 0.42037 0.42720 0.42880 0.43845 0.45235 0.45483 0.46112 0.46456 0.47496 0.48166 0.49964 0.50209 0.51432 0.51936 0.52420 0.53557 0.54551 0.55519 0.56072 0.57374 0.59740 0.60875 0.61686 0.62740 0.63331 0.64508 0.67293 0.67925 0.69821 0.70403 0.70815 0.73886 0.76738 0.77712 0.78942 0.79752 0.83049 0.83718 0.84924 0.86055 0.87417 0.87843 0.90322 0.91561 0.92630 0.93601 0.94304 0.95141 0.96276 0.99091 0.99787 1.00744 1.02038 1.04533 1.05572 1.06737 1.07119 1.09250 1.09645 1.11662 1.12160 1.12538 1.13501 1.14115 1.18074 1.20061 1.20233 1.21282 1.23116 1.27409 1.29176 1.30508 1.35258 1.37616 1.42337 1.43446 1.44159 1.47609 1.47941 1.49109 1.55766 22.30859 22.42061 22.45320 22.49178 22.50735 22.55625 22.56176 22.58729 22.61063 22.62929 22.65032 22.65852 22.67679 22.68869 22.78646 31.44821 31.48480 31.50253 31.52536 31.53757 31.58776 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 N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.144016 -0.296149 -0.307202 -0.107782 -0.065903 -0.109129 -0.335379 -0.339747 -0.420925 -0.407332 0.200995 0.262980 -0.686880 0.373142 0.089116 0.078671 -0.411398 -0.359363 -0.254025 -0.223678 -0.761280 0.236717 0.227974 0.223706 0.256268 0.213082 0.219041 0.195847 0.217833 0.270557 0.255979 0.252149 0.231670 0.247230 0.227453 0.227096 0.240499 0.237188 0.244992 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 N N N N N N C C C C C C C C C C C C C C C -0.144016 -0.025592 -0.307202 -0.107782 -0.065903 -0.109129 0.129313 0.140228 0.011198 0.006348 0.200995 0.262980 -0.178752 0.373142 0.089116 0.078671 -0.179727 -0.112132 -0.026573 0.003418 -0.038600 0.00000 9.63215668e-01 -1.81729348e-01 -8.87285619e-02 2.90617258e+02 1.22017289e+01 2.16588856e+02 5.92524987e+00 1.22532516e+01 1.32121283e+02 -7.4269 -4.2314 -0.0004 -0.0004 0.0003 7.3534 33.8836 45.8741 53.0142 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8497 45.8346 53.0125 81.2909 91.4026 106.8125 148.9052 171.8505 185.7535 220.8542 237.0299 266.8898 279.8971 304.3863 319.4445 345.5627 362.8983 386.4471 408.8980 424.5470 447.7692 455.3602 485.5311 538.2144 553.2336 561.8215 608.0591 629.0384 640.0579 663.8368 672.5842 681.1602 714.2569 733.5034 764.8306 770.9264 790.3172 830.9312 841.1711 859.2070 872.5175 897.5066 922.7529 933.1364 947.5666 963.2293 980.6973 1004.7836 1019.1624 1034.8910 1049.5798 1051.0249 1055.7855 1067.7925 1090.0113 1099.5271 1132.8063 1145.7193 1159.3213 1165.5775 1169.0252 1191.9031 1197.1620 1232.6918 1254.6139 1271.1071 1273.3590 1284.3055 1296.7211 1305.5629 1319.8841 1332.5533 1348.9834 1360.8521 1369.7776 1381.6608 1397.5875 1420.1363 1442.2779 1444.5566 1448.2742 1450.4872 1452.8558 1458.0350 1460.6095 1467.0224 1472.3219 1475.4629 1493.1100 1504.4448 1568.3570 1602.1682 1631.7462 2879.8082 2902.2409 2971.8263 2974.7957 2982.7147 2997.8099 3042.4504 3045.8539 3079.8274 3098.3569 3103.3404 3118.3000 3120.9901 3129.0730 3132.2026 3152.5228 3166.6474 3465.7062 4.1562 3.6224 4.0063 4.0878 2.2321 1.3870 4.1003 4.2395 5.5552 2.9310 3.3712 2.9384 3.5840 2.9943 3.5766 4.1234 3.1084 5.1659 2.4373 3.1993 3.0216 3.1888 2.1457 3.7583 2.9028 5.7265 4.6205 5.3149 4.7675 4.8243 1.7229 6.5874 6.1444 3.0562 1.6458 3.9115 4.6939 3.7308 1.5865 2.7114 1.7661 2.8958 2.1020 2.7029 1.5527 3.3258 1.3197 2.1668 2.6595 2.2802 1.7172 1.5227 1.8994 4.4600 2.5762 2.3686 2.5909 1.9235 2.5304 1.8419 1.1101 2.2026 1.1044 1.8747 1.6193 1.3515 2.7019 1.4569 3.1435 2.0457 1.2583 1.2472 2.4831 1.7032 5.2157 1.4732 1.2543 2.4692 1.4384 1.3292 1.2755 1.8772 1.6110 1.0498 1.0775 1.1176 1.1012 2.7021 1.9273 8.9350 6.5160 7.0182 9.1269 1.0704 1.0690 1.0696 1.0682 1.0678 1.0371 1.0901 1.0928 1.0978 1.0930 1.0944 1.0995 1.0869 1.0924 1.0887 1.0939 1.1003 1.0754 0.0028 0.0045 0.0066 0.0159 0.0110 0.0093 0.0536 0.0738 0.1129 0.0842 0.1116 0.1233 0.1654 0.1635 0.2150 0.2901 0.2412 0.4545 0.2401 0.3397 0.3569 0.3896 0.2980 0.6414 0.5235 1.0650 1.0065 1.2391 1.1508 1.2526 0.4592 1.8008 1.8469 0.9688 0.5672 1.3697 1.7274 1.5177 0.6614 1.1794 0.7922 1.3743 1.0545 1.3867 0.8214 1.8181 0.7478 1.2889 1.6275 1.4388 1.1146 0.9911 1.2474 2.9961 1.8034 1.6872 1.9589 1.4876 2.0038 1.4744 0.8939 1.8436 0.9326 1.6784 1.5017 1.2866 2.5812 1.4158 3.1143 2.0544 1.2916 1.3049 2.6623 1.8583 5.7659 1.6569 1.4435 2.9341 1.7629 1.6343 1.5763 2.3270 2.0035 1.3149 1.3544 1.4171 1.4065 3.4658 2.5316 11.9151 9.4433 10.6143 14.3180 5.2302 5.3053 5.5658 5.5693 5.5971 5.4915 5.9453 5.9732 6.1351 6.1820 6.2098 6.2991 6.2377 6.3019 6.2931 6.4052 6.5004 7.6106 0.6960 0.2825 0.0502 1.4486 0.2927 0.3384 1.5272 0.8308 1.0214 2.1268 0.6159 5.0983 10.0790 1.6580 7.4597 3.4904 1.5710 0.9408 11.0635 5.2368 3.4529 3.3540 77.1458 1.7712 33.3746 2.9496 7.9219 3.1319 16.6423 1.8944 71.5158 2.4586 0.1305 18.0060 70.9747 12.9963 5.3616 4.1676 0.2470 7.4246 2.2142 12.0965 6.0105 6.8495 5.5624 21.4607 0.0651 0.7249 90.0946 12.0898 0.4025 4.3770 14.9555 4.4576 33.3666 1.4388 24.1922 38.3036 13.9946 4.8580 0.5639 13.2961 1.8960 5.5796 102.5900 0.8214 69.9518 16.0724 52.5181 17.4814 44.1204 1.3643 52.6138 29.1622 0.4910 2.9837 10.6005 80.0544 6.2736 21.5479 9.3090 118.3701 11.6377 14.3916 1.8396 38.1779 2.0833 42.1398 50.7551 12.4166 3.3617 350.7575 628.1898 79.2348 65.6869 52.0813 19.7905 62.8954 18.8362 49.5565 64.7119 11.8557 4.1790 7.4454 9.7998 6.2460 5.0505 11.7828 26.1070 28.3855 0.7739 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 -0.17 0.07 -0.09 0.23 -0.01 0.02 -0.08 0.01 0.01 -0.11 -0.05 0.05 -0.08 -0.02 0.01 0.04 -0.02 0.01 -0.07 -0.02 0.01 -0.08 0.10 -0.08 0.10 0.11 -0.07 0.10 0.00 0.02 -0.12 0.01 0.00 0.00 0.05 -0.04 0.03 0.01 -0.01 0.03 0.00 0.01 -0.04 -0.06 0.04 -0.01 0.00 -0.02 0.11 -0.03 0.03 -0.05 -0.03 0.00 0.10 -0.05 0.03 0.03 -0.10 0.07 0.01 0.01 0.03 -0.18 -0.16 0.07 -0.01 -0.18 0.01 -0.04 0.02 0.03 -0.19 0.06 -0.08 0.18 0.25 -0.12 0.04 0.27 -0.09 0.04 0.07 -0.08 0.18 0.14 -0.15 0.36 0.06 -0.05 0.09 0.10 -0.06 -0.01 0.01 -0.04 0.16 -0.05 0.05 -0.11 -0.04 -0.01 0.16 -0.07 0.04 0.02 -0.06 0.04 0.03 -0.12 0.09 -0.04 -0.13 0.09 0.06 0.02 0.01 0.06 -0.01 -0.05 -0.04 0.01 0.00 0.03 0.03 0.00 0.01 -0.05 0.01 -0.02 -0.05 -0.03 0.05 0.05 0.05 -0.09 0.01 -0.01 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