Gaussian 09 GINC-KIMIK2065 CBGUSER 000225671 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2074999999998 0 1 AuxInfo=1/0/N:23,22,12,20,16,21,18,17,14,19,15,8,13,11,7,10,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1/rA:39O1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s3s7;s2s3s8;s3s5;s8;s4s6;s11;s5;s14;s13;s15s16;s6;s17;s19s20;s15;s19;s4;s12;s12;s12;s14;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18983.inp" -scrdir="/scratch/" chk=000225671.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225671 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 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 9 10 9 10 11 7 13 24 11 15 13 19 8 9 10 12 14 25 26 27 17 16 28 18 22 18 29 20 30 31 21 23 21 32 33 34 35 36 37 38 39 1.197 1.1988 1.4381 1.4671 1.4366 1.3935 1.4167 1.0291 1.3658 1.3626 1.3681 1.365 1.3577 1.5429 1.504 1.4707 1.4086 1.1004 1.1009 1.1075 1.4186 1.3967 1.0897 1.4114 1.4921 1.3953 1.0911 1.3928 1.0851 1.0858 1.4081 1.4923 1.3974 1.0916 1.0854 1.1042 1.0989 1.0991 1.0996 1.1029 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 7 7 13 11 13 4 4 8 7 7 10 1 1 3 2 2 3 3 3 5 8 8 8 25 25 26 4 4 6 11 11 16 5 5 18 14 14 18 13 13 20 15 15 16 6 6 21 17 17 21 19 19 20 15 15 15 34 34 35 19 19 19 37 37 38 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 11 11 13 24 24 15 19 8 9 9 10 12 12 3 7 7 3 8 8 5 14 14 25 26 27 26 27 27 6 17 17 16 28 28 18 22 22 18 29 29 20 30 30 16 31 31 21 23 23 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.4495 125.0992 124.0688 126.3266 115.286 116.0786 118.0403 118.1028 133.6449 116.2126 110.0169 109.4228 131.3359 119.239 128.8577 126.6517 104.3977 123.2411 131.0667 105.6918 116.2325 120.4002 123.3654 112.3392 111.6619 110.682 108.1284 107.5242 106.2229 119.4147 117.8152 122.7672 117.545 121.042 121.4038 121.8685 116.7216 121.4086 120.1803 119.6634 120.1563 117.8282 121.34 120.828 118.9787 120.1902 120.8306 122.1864 116.464 121.3491 120.2567 119.7932 119.9501 118.8554 120.3854 120.759 111.8133 111.3551 111.3123 107.1673 107.0027 107.9574 111.4229 112.2336 111.1314 107.0158 107.6332 107.1491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 13 13 24 24 7 7 24 24 15 15 11 11 19 19 13 13 4 4 9 9 4 4 8 8 7 7 12 12 7 7 7 10 10 10 3 3 5 5 4 4 6 6 11 11 28 28 5 5 22 22 5 5 5 18 18 18 14 14 29 29 13 13 30 30 6 6 23 23 6 6 6 21 21 21 17 17 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 13 13 13 13 11 11 15 15 13 13 19 19 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 22 22 22 22 22 22 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 21 21 1 7 1 7 2 8 2 8 5 14 5 14 8 9 8 9 6 17 6 17 3 14 18 22 4 17 21 23 10 12 10 12 1 3 1 3 2 3 2 3 25 26 27 25 26 27 16 28 16 28 20 30 20 30 18 29 18 29 16 31 16 31 34 35 36 34 35 36 15 31 15 31 21 32 21 32 20 33 20 33 37 38 39 37 38 39 19 33 19 33 -176.3033 0.3319 10.5756 -172.7892 178.686 -1.0896 -8.1077 172.1167 29.7063 -150.7803 -142.5076 37.0058 -36.0934 148.4698 161.951 -13.4858 -8.4786 172.1259 153.3524 -26.0431 -178.7237 1.7788 -1.0184 179.3787 179.9261 -0.7098 0.4039 -179.8446 -176.9847 2.439 -1.3415 178.0823 -6.1305 177.1354 177.3824 0.6483 -178.2415 1.5096 2.2544 -177.9945 -165.7724 -44.0928 74.0227 13.6048 135.2843 -106.6002 179.2724 -1.8131 -1.2502 177.6643 179.9752 -0.7198 0.6014 179.9065 -0.0561 -179.9492 -178.9665 1.1404 -0.208 -179.9397 179.3764 -0.3553 -1.8544 118.0037 -121.4738 178.5407 -61.6012 58.9213 0.744 -179.5261 -179.3635 0.3665 -0.1763 179.7798 -179.4852 0.471 -0.0066 179.8195 -179.7462 0.08 -126.5827 -6.5833 113.3836 53.171 173.1705 -66.8626 -0.1041 -179.9296 179.9398 0.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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= 14535 NPrTT= 75222 LenC2= 11958 LenP2D= 37609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.02D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00037 0.00054 0.00572 0.00707 0.00838 0.00921 0.01226 0.01348 0.01568 0.01808 0.01866 0.01942 0.01963 0.01983 0.02032 0.02044 0.02068 0.02101 0.02138 0.02152 0.02158 0.02234 0.02265 0.02321 0.02463 0.03000 0.03282 0.04003 0.04483 0.06421 0.06686 0.06898 0.07261 0.07342 0.07609 0.13634 0.15287 0.15380 0.15678 0.15769 0.15894 0.15989 0.15999 0.16004 0.16033 0.16069 0.16108 0.16263 0.16327 0.16435 0.16580 0.17600 0.20222 0.21045 0.21925 0.22070 0.22875 0.23647 0.23741 0.24134 0.24453 0.24829 0.24930 0.25033 0.25541 0.25685 0.26072 0.26461 0.27947 0.30129 0.30767 0.32637 0.32688 0.33245 0.33299 0.33342 0.33522 0.33583 0.33731 0.33752 0.33912 0.34012 0.34648 0.34717 0.34887 0.35329 0.35357 0.35459 0.35929 0.37673 0.39098 0.39907 0.40221 0.41971 0.42920 0.43436 0.43718 0.43837 0.43928 0.44217 0.46623 0.47978 0.49196 0.49758 0.51168 0.53520 0.54152 0.80356 0.85449 0.98617 RFO step: Lambda=-5.02079606D-09. 1 2 0.00035912 0.00000006 0.00000006 0.00000005 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 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 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 2.37563 2.37153 2.64954 2.76111 2.70510 2.61212 2.65320 1.95240 2.56423 2.58671 2.56796 2.59120 2.61467 2.88659 2.81177 2.83661 2.67640 2.09340 2.07648 2.08816 2.69726 2.66379 2.06239 2.68045 2.85877 2.67160 2.06910 2.65329 2.06960 2.06781 2.67490 2.85981 2.67802 2.06894 2.06628 2.08747 2.08383 2.08749 2.08312 2.08794 2.08826 1.89206 2.20638 2.18178 2.33544 1.93068 2.01606 2.06865 2.07485 2.43956 1.93471 1.90890 1.86548 2.34593 2.07150 2.25837 2.15936 1.86481 2.16004 2.22985 1.89328 2.02623 2.09428 2.16252 1.92681 1.92383 1.92155 1.90058 1.85593 1.93403 2.08794 2.05235 2.14282 2.04738 2.10761 2.12814 2.12032 2.02656 2.13624 2.08749 2.09348 2.10218 2.05970 2.10816 2.11531 2.07946 2.09354 2.11018 2.12718 2.02529 2.13071 2.08786 2.09398 2.10134 2.07395 2.09709 2.11215 1.92484 1.94965 1.92238 1.90001 1.86393 1.90079 1.94742 1.92730 1.92748 1.89667 1.89621 1.86654 -3.09263 0.01103 0.12863 -3.05089 3.12513 -0.01960 -0.09473 3.04372 0.68803 -2.47128 -2.36124 0.76263 -0.09556 3.05105 3.09789 -0.03868 -0.06851 3.08602 3.01930 -0.10935 -3.12842 0.03166 -0.03257 3.12092 -3.13165 -0.00370 0.00667 -3.13918 3.13287 -0.03522 -0.01369 3.10140 -0.03676 3.14008 3.10827 0.00192 -3.12433 0.02057 0.03884 -3.09945 -1.84335 0.25710 2.39597 1.26934 -2.91340 -0.77452 -3.12977 0.00072 -0.00735 3.12314 3.12698 -0.01896 -0.00123 3.13601 -0.01601 3.13550 3.13683 0.00516 0.01004 -3.12703 3.13899 0.00191 1.00831 3.12377 -1.04468 -2.12127 -0.00581 2.10893 0.01469 -3.13146 -3.13687 0.00016 0.00324 -3.14105 -3.13398 0.00491 -0.00465 3.13645 3.14146 -0.00063 -3.13926 -1.02786 1.03298 -0.00194 2.10946 -2.11288 -0.00046 -3.14155 -3.13933 0.00276 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 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0.00022 0.00011 -0.00008 0.00007 -0.00005 0.00008 -0.00007 0.00004 -0.00012 -0.00007 -0.00004 -0.00010 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00002 -0.00005 -0.00007 -0.00009 0.00014 0.00005 -0.00002 -0.00011 0.00013 0.00012 0.00001 0.00001 -0.00006 -0.00004 0.00003 0.00005 -0.00002 0.00007 -0.00016 -0.00006 0.00041 0.00037 0.00038 0.00054 0.00050 0.00051 0.00008 -0.00002 0.00006 -0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00014 0.00013 0.00009 0.00007 -0.00020 -0.00030 -0.00024 -0.00015 -0.00024 -0.00019 -0.00008 -0.00007 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00006 0.00005 -0.00006 0.00003 -0.00005 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00006 0.00002 0.00005 0.00002 0.00004 -0.00006 -0.00004 -0.00010 -0.00007 -0.00002 0.00000 0.00034 0.00018 0.00025 0.00009 -0.00018 -0.00023 0.00002 -0.00003 0.00048 0.00036 0.00028 0.00016 -0.00010 0.00006 -0.00002 0.00003 -0.00005 0.00008 -0.00016 -0.00006 -0.00011 -0.00020 -0.00006 -0.00015 0.00007 0.00005 0.00003 0.00002 0.00011 0.00008 0.00018 0.00015 0.00032 0.00026 0.00027 0.00022 0.00016 0.00017 0.00014 0.00007 -0.00003 -0.00011 0.00013 0.00012 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00005 -0.00005 0.00002 -0.00011 -0.00003 -0.00001 -0.00005 -0.00007 0.00004 0.00000 -0.00001 0.00008 0.00000 0.00006 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00017 0.00014 0.00007 0.00003 -0.00042 -0.00052 -0.00046 -0.00032 -0.00043 -0.00036 -0.00009 -0.00006 -0.00005 -0.00001 2.37563 2.37154 2.64952 2.76108 2.70511 2.61209 2.65320 1.95241 2.56426 2.58667 2.56795 2.59121 2.61467 2.88662 2.81175 2.83660 2.67636 2.09340 2.07646 2.08815 2.69727 2.66381 2.06239 2.68048 2.85877 2.67156 2.06909 2.65328 2.06959 2.06781 2.67489 2.85981 2.67803 2.06894 2.06628 2.08747 2.08383 2.08748 2.08312 2.08794 2.08823 1.89209 2.20637 2.18178 2.33543 1.93067 2.01607 2.06863 2.07483 2.43960 1.93469 1.90889 1.86549 2.34592 2.07150 2.25837 2.15938 1.86480 2.16002 2.22988 1.89328 2.02620 2.09430 2.16254 1.92677 1.92390 1.92160 1.90052 1.85597 1.93397 2.08794 2.05233 2.14284 2.04739 2.10761 2.12813 2.12032 2.02660 2.13620 2.08748 2.09346 2.10220 2.05969 2.10816 2.11533 2.07946 2.09351 2.11020 2.12718 2.02530 2.13070 2.08786 2.09400 2.10132 2.07395 2.09709 2.11214 1.92487 1.94962 1.92241 1.89998 1.86394 1.90078 1.94740 1.92726 1.92752 1.89661 1.89623 1.86659 -3.09261 0.01107 0.12857 -3.05093 3.12504 -0.01968 -0.09475 3.04372 0.68837 -2.47110 -2.36099 0.76272 -0.09574 3.05082 3.09791 -0.03872 -0.06803 3.08638 3.01958 -0.10920 -3.12853 0.03173 -0.03259 3.12095 -3.13170 -0.00362 0.00651 -3.13924 3.13276 -0.03541 -0.01375 3.10125 -0.03669 3.14013 3.10831 0.00194 -3.12422 0.02065 0.03902 -3.09930 -1.84303 0.25736 2.39624 1.26956 -2.91324 -0.77435 -3.12962 0.00079 -0.00738 3.12303 3.12711 -0.01883 -0.00123 3.13601 -0.01604 3.13548 3.13687 0.00521 0.01000 -3.12701 3.13888 0.00188 1.00829 3.12371 -1.04474 -2.12123 -0.00581 2.10892 0.01477 -3.13146 -3.13681 0.00015 0.00325 -3.14109 -3.13397 0.00487 -0.00447 3.13659 3.14153 -0.00059 -3.13968 -1.02838 1.03252 -0.00225 2.10904 -2.11324 -0.00055 3.14158 -3.13938 0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001479 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072063e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 9 10 9 10 11 7 13 24 11 15 13 19 8 9 10 12 14 25 26 27 17 16 28 18 22 18 29 20 30 31 21 23 21 32 33 34 35 36 37 38 39 1.2571 1.255 1.4021 1.4611 1.4315 1.3823 1.404 1.0332 1.3569 1.3688 1.3589 1.3712 1.3836 1.5275 1.4879 1.5011 1.4163 1.1078 1.0988 1.105 1.4273 1.4096 1.0914 1.4184 1.5128 1.4138 1.0949 1.4041 1.0952 1.0942 1.4155 1.5133 1.4171 1.0948 1.0934 1.1046 1.1027 1.1047 1.1023 1.1049 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 7 7 13 11 13 4 4 8 7 7 10 1 1 3 2 2 3 3 3 5 8 8 8 25 25 26 4 4 6 11 11 16 5 5 18 14 14 18 13 13 20 15 15 16 6 6 21 17 17 21 19 19 20 15 15 15 34 34 35 19 19 19 37 37 38 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 11 11 13 24 24 15 19 8 9 9 10 12 12 3 7 7 3 8 8 5 14 14 25 26 27 26 27 27 6 17 17 16 28 28 18 22 22 18 29 29 20 30 30 16 31 31 21 23 23 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.4073 126.4161 125.007 133.8106 110.6198 115.512 118.525 118.88 139.7767 110.8507 109.3722 106.8839 134.4121 118.6884 129.3951 123.7224 106.8459 123.7614 127.7612 108.4771 116.0946 119.9934 123.9035 110.3981 110.2275 110.0965 108.8952 106.3371 110.8115 119.6302 117.5912 122.7743 117.3064 120.7572 121.9333 121.4851 116.1135 122.3977 119.6042 119.9475 120.4458 118.0122 120.7888 121.1986 119.1443 119.9507 120.9045 121.8783 116.0408 122.0805 119.6257 119.9764 120.3976 118.8285 120.1543 121.0172 110.2852 111.7069 110.1442 108.8628 106.7955 108.907 111.5787 110.426 110.4367 108.6713 108.6448 106.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 9 9 11 11 9 9 10 10 13 13 24 24 7 7 24 24 15 15 11 11 19 19 13 13 4 4 9 9 4 4 8 8 7 7 12 12 7 7 7 10 10 10 3 3 5 5 4 4 6 6 11 11 28 28 5 5 22 22 5 5 5 18 18 18 14 14 29 29 13 13 30 30 6 6 23 23 6 6 6 21 21 21 17 17 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 13 13 13 13 11 11 15 15 13 13 19 19 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 22 22 22 22 22 22 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 21 1 7 1 7 2 8 2 8 5 14 5 14 8 9 8 9 6 17 6 17 3 14 18 22 4 17 21 23 10 12 10 12 1 3 1 3 2 3 2 3 25 26 27 25 26 27 16 28 16 28 20 30 20 30 18 29 18 29 16 31 16 31 34 35 36 34 35 36 15 31 15 31 21 32 21 32 20 33 20 33 37 38 39 37 38 39 19 33 19 -177.1946 0.6322 7.3699 -174.8032 179.057 -1.1231 -5.4273 174.3925 39.4215 -141.5938 -135.289 43.6957 -5.4752 174.8125 177.496 -2.2163 -3.9255 176.8158 172.9931 -6.2655 -179.2454 1.814 -1.8662 178.8153 -179.4306 -0.212 0.3824 -179.8616 179.5004 -2.0178 -0.7846 177.6972 -2.1059 179.9132 178.091 0.1101 -179.0111 1.1784 2.2251 -177.5855 -105.616 14.7307 137.2792 72.7279 -166.9253 -44.3769 -179.3224 0.0412 -0.421 178.9426 179.1629 -1.0862 -0.0707 179.6802 -0.9171 179.6511 179.7273 0.2955 0.5754 -179.1657 179.8507 0.1095 57.7718 178.9786 -59.8556 -121.5399 -0.3332 120.8327 0.8418 -179.4196 -179.7293 0.0094 0.1858 -179.9691 -179.564 0.2811 -0.2662 179.7054 179.9925 -0.0359 -179.8664 -58.892 59.1855 -0.1109 120.8634 -121.0591 -0.0262 180.0025 -179.8706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2074999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85917 0.97787 0.83278 1.30327 1.09251 1.01143 0.39039 0.20425 0.33084 1.13243 0.85921 0.97550 0.82879 1.26347 1.11923 1.03245 0.36003 0.23059 0.35392 1.15922 0.83094 0.82032 0.75361 0.96085 0.97927 1.13880 0.14819 0.11324 0.43775 1.15909 0.83116 0.81853 0.76052 0.96050 0.99259 1.17463 0.09860 0.16737 0.46731 1.15974 0.83029 0.88759 0.74897 0.99456 1.05046 0.88908 0.02442 0.16454 0.28328 1.15970 0.83032 0.88270 0.75314 1.03883 1.02365 0.88100 0.10397 0.14311 0.25608 1.17431 0.81391 0.75378 0.41427 0.84670 0.92186 0.82171 0.02021 -0.04139 0.17351 1.17429 0.81392 0.74978 0.39312 0.88001 0.91825 0.81791 -0.03219 -0.12997 0.18736 1.17449 0.81390 0.79160 0.22287 0.89056 0.85957 0.75803 0.15564 0.11358 0.14902 1.17453 0.81381 0.79413 0.25851 0.91004 0.84405 0.74351 0.12311 0.11548 0.15985 1.17436 0.81415 0.77147 0.29138 0.81961 0.91155 0.82734 -0.04858 0.09388 0.18404 1.17413 0.81427 0.72333 0.71911 0.91708 0.91204 0.92915 0.17802 0.20911 0.21906 1.17439 0.81415 0.77376 0.28809 0.84527 0.89723 0.81074 -0.00998 0.09087 0.15486 1.17432 0.81410 0.75376 0.51907 0.92739 0.92524 0.78882 -0.00449 0.17139 0.21432 1.17443 0.81406 0.77312 0.34258 0.86481 0.91474 0.77635 -0.01786 -0.00902 0.18242 1.17441 0.81410 0.75960 0.50198 0.92966 0.91891 0.76615 0.01408 0.07834 0.21698 1.17429 0.81414 0.74826 0.52266 0.91717 0.91265 0.82079 0.04159 0.18580 0.24265 1.17433 0.81410 0.75238 0.51811 0.94087 0.89929 0.79969 0.19971 0.01187 0.21355 1.17444 0.81405 0.77380 0.33777 0.86837 0.91291 0.77152 0.00415 -0.03022 0.15698 1.17442 0.81412 0.76161 0.48654 0.93456 0.91546 0.76188 0.03449 0.06766 0.19308 1.17431 0.81412 0.75011 0.51688 0.93882 0.89710 0.81038 0.19001 0.02256 0.22141 1.17416 0.81430 0.72607 0.71404 0.93722 0.89067 0.92304 0.23904 0.17329 0.20526 1.17416 0.81429 0.72570 0.71757 0.94499 0.88697 0.91941 0.25114 0.16115 0.20083 0.48598 0.17924 0.50888 0.23854 0.50944 0.26202 0.50003 0.22861 0.51032 0.21217 0.51723 0.24468 0.51768 0.23552 0.51831 0.23831 0.51696 0.24379 0.51771 0.23616 0.50571 0.23494 0.50991 0.26110 0.50970 0.26107 0.50938 0.25594 0.50704 0.24388 0.50869 0.25679 3.2254 0.8325 0.0025 3.3311 -91.1239 -132.3541 -134.9825 3.1920 -2.9961 -7.2537 28.3629 -12.8673 -15.4957 3.1920 -2.9961 -7.2537 1.5634 29.0003 -38.9582 30.7515 16.4717 19.6322 -3.4400 -5.5554 -13.2894 2.5376 -9373.2266 -1807.5935 -435.3170 97.9416 -20.4475 119.0943 -1.9531 8.7625 53.2486 -1985.9663 -2010.9876 -365.6340 -101.4058 -53.8938 13.6448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:23,22,12,20,16,21,18,17,14,19,15,8,13,11,7,10,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1/rA:39O1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s3s7;s2s3s8;s3s5;s8;s4s6;s11;s5;s14;s13;s15s16;s6;s17;s19s20;s15;s19;s4;s12;s12;s12;s14;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713715 0.000000 2.404891 2.397465 0.000000 2.728897 4.897822 3.580625 0.000000 3.052577 4.145214 2.366253 5.280006 0.000000 5.079116 5.752238 5.341861 2.388397 7.374732 0.000000 2.458832 3.525687 2.353819 1.382276 4.354601 3.039244 0.000000 3.568070 2.464915 2.393074 2.597249 4.647613 3.348051 1.383625 0.000000 1.257128 3.521444 1.402078 2.397307 2.969377 4.502140 1.527520 2.376942 0.000000 3.555111 1.254962 1.461117 3.689090 3.634175 4.820911 2.307420 1.487926 2.322598 0.000000 3.058082 2.984387 1.431478 4.891251 1.356931 6.765604 3.752237 3.774078 2.529407 2.565881 0.000000 5.027145 2.994991 3.799750 3.494296 6.025528 3.155150 2.659799 1.501067 3.868111 2.571278 5.097906 0.000000 4.085006 5.866279 4.892698 1.404014 6.671842 1.358908 2.563005 3.413995 3.787221 4.751333 6.249353 3.784484 0.000000 4.295246 3.021272 2.466171 5.989118 2.447672 7.655808 4.766134 4.508925 3.711931 3.111391 1.416292 5.642094 7.290773 0.000000 4.252194 5.104830 3.627939 6.625715 1.368830 8.740026 5.714047 5.951060 4.304936 4.815393 2.342848 7.288776 8.022388 2.800991 0.000000 5.254236 4.272904 3.732526 7.243455 2.822683 9.018926 6.073078 5.880864 4.886309 4.469976 2.413425 7.010112 8.584419 1.409617 2.442099 0.000000 4.686165 7.214181 5.991654 2.421747 7.501528 2.446189 3.774597 4.787643 4.732740 6.052827 7.258707 5.200527 1.427330 8.380896 8.807360 9.607429 0.000000 5.239383 5.183306 4.188822 7.522745 2.431818 9.508708 6.477893 6.501942 5.130225 5.182575 2.757968 7.745238 8.912585 2.440219 1.418431 1.413751 9.802538 0.000000 6.355270 7.001269 6.711922 3.637916 8.733020 1.371203 4.407747 4.658271 5.854978 6.140283 8.136521 4.214092 2.350899 9.009134 10.099325 10.379639 2.793827 10.879762 0.000000 6.082512 8.269310 7.271259 3.696067 8.874917 2.824046 4.975254 5.806269 6.068261 7.175547 8.583155 5.922077 2.427161 9.662885 10.192258 10.925762 1.404062 11.170530 2.438536 0.000000 6.815136 8.185374 7.592596 4.178918 9.437319 2.435962 5.241334 5.761812 6.554375 7.222418 8.982444 5.519008 2.775109 9.954637 10.791300 11.287418 2.438627 11.674139 1.415499 1.417147 0.000000 4.878225 6.435439 4.807635 7.335470 2.446454 9.556237 6.616567 7.029044 5.200106 6.046470 3.701563 8.389180 8.704969 4.312449 1.512795 3.849978 9.312965 2.569027 10.880230 10.703120 11.436221 0.000000 7.498713 7.269629 7.457349 4.834261 9.618603 2.447938 5.308502 5.183953 6.820452 6.625718 8.885135 4.314792 3.707677 9.609160 10.976301 11.007901 4.305958 11.640983 1.513346 3.846356 2.563059 11.865252 0.000000 2.156647 5.438075 3.706488 1.033167 5.014124 3.287196 1.995993 3.363645 2.336105 4.186506 4.838565 4.443752 2.070801 6.026187 6.300813 7.171802 2.534798 7.293933 4.418138 3.930364 4.706677 6.864292 5.723982 0.000000 5.548761 3.175475 4.210030 4.099779 6.216060 3.740750 3.280405 2.153954 4.386357 2.957120 5.401316 1.107779 4.367365 5.978250 7.440246 7.271586 5.722443 7.930842 4.688689 6.400827 5.967788 8.467708 4.691370 5.015259 0.000000 5.316184 4.048973 4.533278 3.261081 6.776056 2.235422 2.861316 2.145039 4.294642 3.481959 5.911831 1.098828 3.144544 6.539526 8.088059 7.928270 4.511588 8.625316 3.160915 5.050406 4.508681 9.123607 3.229318 4.285874 1.795267 0.000000 5.639147 2.791901 4.118780 4.352868 6.382227 3.949469 3.417269 2.148047 4.439905 2.752902 5.289809 1.105006 4.661823 5.557973 7.561082 6.915168 6.081884 7.821386 4.906726 6.758926 6.264589 8.787158 4.783070 5.269451 1.771120 1.814185 0.000000 4.740738 2.564649 2.706907 6.033784 3.423468 7.429785 4.756646 4.275318 3.977305 2.895748 2.185844 5.224875 7.233982 1.091370 3.891552 2.192154 8.415812 3.443322 8.743082 9.622532 9.778714 5.402058 9.205691 6.219039 5.642928 6.132390 4.947861 0.000000 6.246901 4.790205 4.632492 8.143927 3.917575 9.803563 6.938205 6.626574 5.833227 5.185789 3.415047 7.641974 9.451580 2.174128 3.440459 1.094919 10.517293 2.183185 11.147285 11.809456 12.108232 4.746919 11.687476 8.121597 7.915693 8.585932 7.406035 2.533572 0.000000 4.322094 7.547227 6.010169 2.655689 7.221483 3.429032 4.023966 5.226386 4.653031 6.326708 7.149198 5.883810 2.199319 8.342656 8.463165 9.476763 1.095183 9.534486 3.888527 2.182635 3.441256 8.829217 5.399945 2.318869 6.392682 5.332237 6.778233 8.501515 10.428725 0.000000 6.221158 6.191321 5.282157 8.581472 3.413976 10.595944 7.561844 7.591509 6.193495 6.258806 3.851772 8.818338 9.976646 3.438767 2.181535 2.187495 10.830740 1.094239 11.966701 12.208361 12.743674 2.794740 12.734580 8.310236 8.974657 9.711296 8.871735 4.363005 2.530587 10.518434 0.000000 6.754898 9.292694 8.160616 4.586468 9.617921 3.918883 5.921035 6.835726 6.894319 8.168815 9.422075 7.007030 3.427748 10.542150 10.900937 11.764603 2.169374 11.932850 3.437092 1.094838 2.185666 11.307243 4.743182 4.640851 7.464558 6.143967 7.850920 10.553627 12.671234 2.518433 12.945593 0.000000 7.903006 9.152960 8.662764 5.271983 10.526925 3.417851 6.313396 6.762805 7.643958 8.236721 10.060200 6.386294 3.868073 11.010955 11.882263 12.354156 3.436427 12.760277 2.180410 2.191084 1.093430 12.520532 2.788925 5.786837 6.787960 5.332465 7.074181 10.801097 13.159646 4.358254 13.831869 2.534584 0.000000 5.068231 6.476134 4.963123 7.293834 2.732626 9.444235 6.602517 6.984804 5.312072 6.085460 4.025158 8.273250 8.614480 4.793888 2.160438 4.479963 9.211785 3.295328 10.739753 10.571829 11.287091 1.104641 11.711363 6.865282 8.219711 9.004532 8.755940 5.855577 5.406082 8.748783 3.567682 11.171511 12.355434 0.000000 5.912423 7.207930 5.740360 8.410419 3.382990 10.625314 7.658975 8.011376 6.228109 6.940480 4.514956 9.350149 9.787615 4.860795 2.176810 4.093152 10.398557 2.686221 11.957246 11.791900 12.526768 1.102713 12.921636 7.937400 9.417127 10.124348 9.683426 5.942709 4.805600 9.901027 2.454829 12.388560 13.612750 1.795505 0.000000 4.497212 6.888557 4.963261 7.070761 2.744915 9.386773 6.530438 7.146816 5.075956 6.321707 4.022253 8.575914 8.418171 4.787603 2.158658 4.476534 8.882920 3.289769 10.679593 10.276176 11.117070 1.104651 11.767509 6.466256 8.742716 9.206658 9.039452 5.849384 5.402677 8.296149 3.560969 10.801335 12.195681 1.773606 1.796009 0.000000 8.457078 8.367322 8.534478 5.757351 10.670087 3.383564 6.344997 6.279113 7.845718 7.726180 9.964480 5.404580 4.521225 10.702514 12.032237 12.101089 4.850865 12.721664 2.175416 4.086492 2.676229 12.885732 1.102337 6.582536 5.728369 4.325359 5.844434 10.297485 12.782326 5.934872 13.815120 4.798557 2.444263 12.716127 13.951330 12.754406 0.000000 7.526911 6.967254 7.309904 5.000969 9.574608 2.743430 5.307188 5.049639 6.783960 6.410581 8.716705 4.125432 4.032451 9.302346 10.908149 10.711696 4.789055 11.455934 2.162891 4.476859 3.288015 11.904704 1.104889 5.917924 4.673176 3.085627 4.358536 8.794014 11.313862 5.857460 12.547831 5.402355 3.557222 11.836449 12.931731 11.833203 1.793254 0.000000 7.609887 6.916727 7.329513 5.006780 9.460914 2.745714 5.296087 4.978765 6.822228 6.378418 8.736050 3.923473 4.032900 9.453714 10.807276 10.837556 4.788908 11.464945 2.163154 4.477813 3.289368 11.694597 1.105058 5.955987 4.059300 2.929904 4.427303 9.059762 11.514316 5.855134 12.551285 5.402990 3.559568 11.463124 12.742396 11.684565 1.793094 1.775847 0.000000 0.6690878 0.1149027 0.1006031 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= 246 246 246 246 246 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 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= 14535 NPrTT= 75222 LenC2= 11890 LenP2D= 37273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.09D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1025.07441843418 -1025.21280141457 -0.138382980387 -1025.36954668781 -0.156745273234 -1024.56867316193 0.800873525871 -1025.49269607937 -0.924022917440 -1025.55128852608 -0.058592446706 -1025.55521384524 -0.003925319158 -1025.55542184551 -0.000208000266 -1025.55545593456 -0.000034089060 -1025.55546956399 -0.000013629424 -1025.55548432991 -0.000014765926 -1025.55548958144 -0.000005251526 -1025.55548812860 0.000001452840 -1025.55548976469 -0.000001636085 -1025.55548981661 -0.000000051926 -1025.55548981814 -0.000000001527 -1025.55548981824 -0.000000000096 -1025.55548981824 -0.000000000002 -1025.55548982 18 1.021391486740e+03 -5.955559852891e+03 2.125966135540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26898159e+00 3.27527564e-01 9.68701232e-04 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 8 8 7 7 7 7 6 6 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 -0.012079242 0.076693602 0.023180534 -0.027557511 -0.076364434 -0.012395698 -0.006216316 0.007338294 -0.000752976 -0.000476979 -0.007943365 0.008370174 0.005647877 -0.004651806 0.000100582 -0.006961346 0.007422718 -0.002237013 -0.007562685 0.022221200 0.000751766 -0.011128030 -0.017324385 0.000906603 0.016668628 -0.087750254 -0.026422401 0.032363081 0.089212621 0.015483120 0.008110923 0.005659363 -0.001985384 0.014093550 -0.013260922 -0.004323503 -0.002065454 0.001726186 -0.003298742 0.008442120 -0.005874944 0.001573241 0.006142341 -0.000635532 0.000158609 -0.005988923 -0.009621824 0.003440968 -0.006102032 -0.001330090 0.000021268 -0.003877201 0.004778265 -0.000991277 -0.006217013 0.001190271 -0.000528471 0.008250524 0.010358374 -0.002055539 0.003660771 -0.005088292 0.002231313 -0.000536070 0.014212645 -0.005105761 -0.000336504 -0.013033350 0.006461174 -0.000620044 -0.003054369 0.000503343 -0.004376463 -0.000241022 -0.000552073 0.002198134 0.000860288 -0.001483436 0.000119183 0.001784867 -0.001443476 0.000746535 0.000236906 0.000982316 -0.001283585 -0.002316069 0.001122312 -0.002916103 0.005265706 -0.002970475 -0.005962020 0.001396003 0.000311273 0.001524048 0.002030977 -0.000645102 0.005430408 -0.002000556 0.001389952 0.001483732 -0.003968084 0.001211975 -0.004765931 -0.000731161 -0.002297330 -0.004032729 0.001022875 0.003014405 0.003840723 0.000534167 0.002189662 -0.001359555 0.003264053 -0.001647971 0.003699156 -0.002018923 -0.002267959 0.089212621 0.017168904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.57312151274 -1025.57313407139 -0.000012558652 -1025.57313405822 0.000000013170 -1025.57313408232 -0.000000024100 -1025.57313408585 -0.000000003524 -1025.57313408674 -0.000000000892 -1025.57313408678 -0.000000000039 -1025.57313408677 0.000000000005 -1025.57313409 8 1.020713810693e+03 -5.921377809598e+03 2.109145935970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772663 -18.763535 -14.058166 -14.056126 -14.006060 -13.996832 -10.027596 -10.018435 -9.997315 -9.983617 -9.973794 -9.961419 -9.949546 -9.936416 -9.929113 -9.928722 -9.925100 -9.920644 -9.916569 -9.914354 -9.900465 -9.889096 -9.879976 -0.988256 -0.967661 -0.914129 -0.900413 -0.865409 -0.857075 -0.762362 -0.744327 -0.733678 -0.723160 -0.704976 -0.663622 -0.648399 -0.632112 -0.613512 -0.591509 -0.582961 -0.569656 -0.553805 -0.531506 -0.519256 -0.487451 -0.478443 -0.462552 -0.450528 -0.446115 -0.435047 -0.433909 -0.422066 -0.400954 -0.396424 -0.392567 -0.384680 -0.382644 -0.373960 -0.372586 -0.371686 -0.364145 -0.359137 -0.357270 -0.349858 -0.343603 -0.341027 -0.340557 -0.334884 -0.330134 -0.326123 -0.315371 -0.272766 -0.267830 -0.255153 -0.250056 -0.245411 -0.223381 -0.221911 -0.220359 -0.205604 -0.192276 -0.115580 -0.069578 -0.062829 -0.050831 -0.044444 0.009860 0.043028 0.059086 0.079273 0.080786 0.086889 0.090156 0.099005 0.105795 0.110358 0.116056 0.121410 0.129141 0.131043 0.135916 0.141618 0.151198 0.154103 0.155395 0.162000 0.166113 0.167654 0.175650 0.176638 0.179253 0.190473 0.191213 0.192717 0.208401 0.215932 0.218266 0.223596 0.227836 0.230868 0.236871 0.241872 0.247440 0.254663 0.256920 0.258686 0.262236 0.267916 0.270332 0.279861 0.291120 0.296599 0.301942 0.312488 0.319599 0.323556 0.325610 0.332184 0.340185 0.345240 0.347327 0.350328 0.354266 0.357649 0.362311 0.367809 0.375474 0.377990 0.380327 0.387037 0.392074 0.396016 0.400105 0.405286 0.408170 0.415093 0.417675 0.423446 0.433594 0.442345 0.452378 0.461045 0.469217 0.478462 0.480764 0.491372 0.504145 0.509169 0.517556 0.524088 0.538262 0.556473 0.570821 0.581604 0.587003 0.590864 0.596886 0.604709 0.609107 0.629613 0.636260 0.641186 0.670747 0.674109 0.683811 0.723688 0.729254 0.748428 0.761782 0.770199 0.785407 0.799775 0.813783 0.827765 0.839848 0.853501 0.865408 0.880801 0.894356 0.906116 0.915005 0.917769 0.925505 0.929543 0.934625 0.942758 0.958584 0.966180 0.988636 0.993355 1.027532 1.039325 1.050482 1.068838 1.070643 1.074909 1.092389 1.099492 1.103376 1.106006 1.132545 1.144170 1.154500 1.172304 1.201624 1.228086 1.255449 1.271147 1.274707 1.301312 1.343189 1.381412 1.382179 1.414174 1.421460 1.520552 1.544449 1.679258 1.723086 22.296783 22.335933 22.388583 22.466548 22.474883 22.521952 22.522476 22.537457 22.549869 22.612652 22.621274 22.644097 22.654975 22.659922 22.719533 22.734353 22.743827 31.487096 31.502733 31.554313 31.568985 41.533957 41.552980 29.116960 29.116779 22.044288 22.043362 22.044949 22.044985 15.955293 15.955827 15.956501 15.956516 15.954042 15.956726 15.956606 15.956001 15.954396 15.954467 15.955823 15.954723 15.954249 15.954734 15.955402 15.955445 15.955151 2.368744 2.623323 1.918224 2.128203 1.913639 1.929502 1.660447 1.684181 1.692420 1.662490 1.662565 1.562353 1.502414 1.560174 1.670618 1.830200 1.605958 1.601666 1.584512 1.620676 1.588836 1.522474 1.534503 1.236250 1.249903 1.409899 1.571805 1.596208 1.332457 1.093405 1.466377 1.917717 1.209793 1.289338 1.252655 2.123452 1.233368 1.200594 1.456125 1.464879 1.377559 1.380397 1.332039 1.361384 1.251462 1.338957 1.314422 1.348718 1.552258 1.397403 1.793741 1.457726 1.887690 2.149624 1.694903 1.972865 1.982785 1.577401 2.017619 1.581742 1.654878 1.564581 1.672019 2.214063 1.941951 1.507870 1.898648 1.873872 1.134877 1.376093 1.287093 1.092621 1.334284 1.296755 1.908123 1.201637 1.503825 1.971930 1.441068 1.512606 1.469897 1.196058 1.389461 1.345264 1.050900 1.527746 1.788943 0.912675 1.568447 1.620387 1.362715 1.486874 1.577361 1.380781 1.085978 1.262738 1.274934 1.572270 1.460687 1.419849 1.374021 1.267808 1.863640 1.537537 1.421660 1.452126 1.539865 1.408265 1.650374 1.878227 1.913230 1.513581 1.924310 1.752006 1.636558 2.069489 1.810748 1.764485 1.528733 1.918515 1.968722 1.773345 1.726530 1.620176 1.787194 1.653442 1.989328 1.762777 2.391133 1.724489 2.636787 2.446749 1.705697 2.394656 1.760879 2.183866 1.918714 1.920413 2.285133 2.288022 2.657099 2.195091 1.827594 2.362793 2.161759 2.078953 2.283374 2.209096 2.157238 2.510252 2.576713 2.890528 2.550281 2.791060 2.745073 2.041440 2.308426 2.369938 2.383524 2.291636 2.398681 2.321326 2.379632 2.245146 2.299002 2.314789 2.492565 2.579178 2.579627 2.489788 2.565197 2.743607 2.775119 2.837614 2.733222 2.793842 2.810303 2.817327 2.851306 2.913426 2.921083 2.994412 3.006085 2.852492 2.933204 2.753475 2.656940 2.772498 2.917840 2.589896 2.644090 2.745727 2.721124 2.691672 2.698586 2.689835 2.775376 2.796182 2.872853 2.624470 2.791360 2.774233 2.714777 2.678108 2.615160 2.677751 2.666082 2.916645 3.511692 3.722117 3.238649 3.068750 4.139140 4.238935 5.168540 5.193850 57.409588 57.407609 57.410301 57.412132 57.411304 57.405608 57.408083 57.403541 57.392624 57.399047 57.399004 57.384768 57.386634 57.393699 57.384287 57.384935 57.392963 80.071900 80.072203 80.070809 80.071066 105.842929 105.842681 1.020713810693D+03 PT36490.900S Sat Dec 9 17:13:52 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 O O N N N N C C 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 -0.134968 -0.155615 -0.342205 -0.430295 -0.032937 -0.072504 0.101109 0.227519 0.070742 0.062990 0.160786 -0.795295 0.160614 -0.283913 0.184360 -0.174217 -0.379998 -0.323901 0.216230 -0.143813 -0.335694 -0.797071 -0.796204 0.334785 0.252578 0.228536 0.271363 0.277509 0.238095 0.246799 0.243381 0.239256 0.246128 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1.54445 1.67926 1.72309 22.29678 22.33593 22.38858 22.46655 22.47488 22.52195 22.52248 22.53746 22.54987 22.61265 22.62127 22.64410 22.65498 22.65992 22.71953 22.73435 22.74383 31.48710 31.50273 31.55431 31.56898 41.53396 41.55298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77266 -18.76354 -14.05817 -14.05613 -14.00606 -13.99683 -10.02760 -10.01843 -9.99732 -9.98362 -9.97379 -9.96142 -9.94955 -9.93642 -9.92911 -9.92872 -9.92510 -9.92064 -9.91657 -9.91435 -9.90047 -9.88910 -9.87998 -0.98826 -0.96766 -0.91413 -0.90041 -0.86541 -0.85708 -0.76236 -0.74433 -0.73368 -0.72316 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85912 0.97794 0.86315 1.31186 1.04496 1.01103 0.42651 0.21789 0.36170 1.13254 0.85913 0.97934 0.85186 1.26724 1.09789 1.00489 0.37446 0.25804 0.36594 1.15918 0.83096 0.82141 0.73609 0.96798 0.97881 1.15036 0.13079 0.09101 0.43969 1.15908 0.83115 0.82071 0.75233 0.97150 1.00919 1.15461 0.09118 0.17343 0.44876 1.15971 0.83032 0.88535 0.75312 1.02126 1.00210 0.91611 0.03329 0.14460 0.25125 1.15965 0.83038 0.87812 0.74866 0.99757 1.08090 0.87842 0.01440 0.17875 0.30048 1.17432 0.81394 0.75460 0.41775 0.84675 0.92356 0.81729 0.02644 -0.04919 0.19541 1.17432 0.81397 0.74634 0.40651 0.87552 0.90314 0.82029 -0.05723 -0.10820 0.22256 1.17451 0.81394 0.79048 0.24449 0.89481 0.85904 0.74102 0.17407 0.08508 0.16299 1.17459 0.81384 0.79420 0.27667 0.91081 0.82508 0.73506 0.10385 0.10205 0.17224 1.17435 0.81417 0.77164 0.28660 0.82056 0.89643 0.84631 -0.04219 0.11575 0.16151 1.17415 0.81427 0.72111 0.73911 0.93827 0.88867 0.91970 0.21425 0.17526 0.21273 1.17437 0.81416 0.77491 0.25150 0.83791 0.92115 0.80364 -0.04142 0.08870 0.18868 1.17436 0.81411 0.75532 0.52196 0.91924 0.89573 0.81045 -0.00617 0.18478 0.21558 1.17447 0.81407 0.77378 0.35951 0.86105 0.87969 0.79983 -0.01555 0.02767 0.14256 1.17444 0.81413 0.76061 0.50803 0.92725 0.87856 0.79080 0.02332 0.09587 0.18864 1.17431 0.81416 0.74778 0.53762 0.92315 0.91570 0.79749 0.06468 0.15467 0.25729 1.17438 0.81412 0.75388 0.52807 0.93780 0.87130 0.80949 0.18956 0.07882 0.18879 1.17447 0.81405 0.77402 0.35056 0.86070 0.93555 0.74054 -0.05883 -0.03087 0.20571 1.17445 0.81414 0.76212 0.49463 0.92519 0.94091 0.72817 -0.00575 0.07436 0.22852 1.17436 0.81414 0.75124 0.52767 0.93866 0.90274 0.78433 0.20015 0.01530 0.25713 1.17419 0.81429 0.72605 0.72102 0.92560 0.89052 0.91899 0.21115 0.17591 0.21305 1.17419 0.81429 0.72521 0.72642 0.92321 0.88023 0.93248 0.21404 0.16006 0.22873 0.48069 0.16947 0.50578 0.26013 0.50100 0.19327 0.50660 0.25521 0.51025 0.21997 0.51465 0.24680 0.51309 0.24750 0.51471 0.24673 0.51461 0.24521 0.51431 0.24458 0.50570 0.25006 0.51128 0.27158 0.50521 0.24621 0.51105 0.26308 0.50548 0.24986 0.50553 0.25142 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 O O N N N N C C 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 -0.206700 -0.191324 -0.306279 -0.411944 0.002891 -0.067356 0.079130 0.202792 0.059564 0.091599 0.154883 -0.797530 0.186397 -0.285352 0.182927 -0.161651 -0.386860 -0.346193 0.234083 -0.136736 -0.365708 -0.770765 -0.778859 0.349842 0.234084 0.305728 0.238194 0.269777 0.238557 0.239412 0.238556 0.240184 0.241104 0.244243 0.217140 0.248582 0.225867 0.244667 0.243055 0.00000 1.08435817e+00 5.55531788e-01 2.30082963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7562 1.4120 0.5848 3.1515 -89.3450 -134.4811 -135.3276 2.0456 -2.2097 -3.9200 30.3729 -14.7632 -15.6097 2.0456 -2.2097 -3.9200 -0.7181 46.3069 -67.6065 42.9560 28.3416 -2.4933 -14.8118 -7.3946 -16.3059 24.3411 -9508.3327 -1969.2816 -347.3570 101.2427 -97.4577 108.2387 18.7098 -51.1112 29.0125 -2074.0966 -2098.2575 -376.8785 -69.6328 -19.7406 25.5691 0 -1025.5731341 7.578E-9 6.89E-6 22.5815418,-10.9760914,-11.6054504,1.5208315,-1.6428492,-2.9144192 C01 [X(C17H16N4O2)] 1.0843582 0.5555318 0.230083 @ -0.000000827 -0.000001408 -0.000000151 -0.000005714 -0.000004247 0.000001713 0.000011213 -0.000007935 -0.000010497 -0.000010278 -0.000007318 -0.000005919 -0.000014635 0.000007905 -0.000006349 -0.000008226 0.000006325 -0.000012105 0.000015097 -0.000001351 -0.000001736 -0.000007811 0.000006686 0.000000238 -0.000001903 0.000005678 0.000004988 0.000004241 0.000011169 0.000000090 -0.000010263 -0.000011078 0.000023442 -0.000005352 0.000004563 0.000004889 0.000007487 -0.000012514 0.000010642 0.000013722 0.000010446 -0.000004917 0.000023358 -0.000000475 -0.000006668 -0.000012656 0.000007821 -0.000007167 0.000002421 0.000005485 -0.000002386 -0.000003822 -0.000012087 0.000014707 0.000005192 0.000003058 0.000016191 -0.000006947 0.000000784 0.000002465 -0.000000827 -0.000006586 -0.000007357 0.000005506 0.000002801 0.000006593 -0.000004934 -0.000005943 -0.000014078 -0.000001260 0.000000560 -0.000000669 0.000001508 0.000005016 -0.000002783 -0.000004057 -0.000010219 -0.000004100 0.000006400 0.000000780 -0.000000699 -0.000000527 -0.000001713 -0.000000220 0.000002389 -0.000000436 0.000001127 0.000000378 -0.000001741 0.000000500 0.000002229 0.000002932 0.000000505 0.000001192 -0.000002044 -0.000000402 -0.000000791 -0.000000080 -0.000003405 -0.000003282 0.000002681 0.000001629 -0.000000370 -0.000000639 0.000001562 -0.000002518 0.000000440 -0.000000650 0.000000464 -0.000001851 -0.000000544 0.000001425 0.000003289 0.000001134 0.000002776 0.000001247 0.000000386 292.2074999999998 AuxInfo=1/0/N:23,22,12,20,16,21,18,17,14,19,15,8,13,11,7,10,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1/rA:39O1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s3s7;s2s3s8;s3s5;s8;s4s6;s11;s5;s14;s13;s15s16;s6;s17;s19s20;s15;s19;s4;s12;s12;s12;s14;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000225671 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:23,22,12,20,16,21,18,17,14,19,15,8,13,11,7,10,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1/rA:39O1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s3s7;s2s3s8;s3s5;s8;s4s6;s11;s5;s14;s13;s15s16;s6;s17;s19s20;s15;s19;s4;s12;s12;s12;s14;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22054.inp" -scrdir="/scratch/" chk=000225671-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225671 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 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000065 0.000017 0.104059 0.027774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.9449314005 262 616 262 81 81 IExCor= 1009 DFT=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 0 292.2074999999998 AuxInfo=1/0/N:23,22,12,20,16,21,18,17,14,19,15,8,13,11,7,10,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1/rA:39O1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s3s7;s2s3s8;s3s5;s8;s4s6;s11;s5;s14;s13;s15s16;s6;s17;s19s20;s15;s19;s4;s12;s12;s12;s14;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713715 0.000000 2.404892 2.397465 0.000000 2.728896 4.897822 3.580625 0.000000 3.052578 4.145213 2.366253 5.280006 0.000000 5.079117 5.752239 5.341861 2.388398 7.374733 0.000000 2.458832 3.525688 2.353819 1.382276 4.354602 3.039244 0.000000 3.568071 2.464915 2.393075 2.597249 4.647613 3.348051 1.383626 0.000000 1.257128 3.521444 1.402078 2.397307 2.969376 4.502140 1.527520 2.376943 0.000000 3.555111 1.254962 1.461117 3.689091 3.634175 4.820912 2.307421 1.487927 2.322598 0.000000 3.058082 2.984386 1.431477 4.891250 1.356931 6.765604 3.752237 3.774078 2.529406 2.565881 0.000000 5.027146 2.994992 3.799751 3.494296 6.025529 3.155150 2.659799 1.501067 3.868112 2.571279 5.097906 0.000000 4.085006 5.866279 4.892699 1.404015 6.671842 1.358908 2.563005 3.413995 3.787222 4.751333 6.249352 3.784484 0.000000 4.295247 3.021272 2.466172 5.989118 2.447672 7.655809 4.766135 4.508926 3.711931 3.111391 1.416293 5.642094 7.290774 0.000000 4.252194 5.104830 3.627938 6.625714 1.368830 8.740026 5.714047 5.951060 4.304935 4.815392 2.342849 7.288776 8.022388 2.800991 0.000000 5.254235 4.272903 3.732526 7.243454 2.822682 9.018926 6.073078 5.880863 4.886308 4.469975 2.413425 7.010112 8.584419 1.409616 2.442100 0.000000 4.686164 7.214181 5.991654 2.421747 7.501527 2.446189 3.774596 4.787643 4.732740 6.052827 7.258706 5.200527 1.427330 8.380896 8.807359 9.607428 0.000000 5.239384 5.183306 4.188822 7.522745 2.431818 9.508709 6.477893 6.501942 5.130225 5.182575 2.757968 7.745239 8.912586 2.440219 1.418431 1.413752 9.802538 0.000000 6.355270 7.001270 6.711922 3.637917 8.733021 1.371202 4.407747 4.658271 5.854978 6.140283 8.136521 4.214092 2.350898 9.009134 10.099325 10.379638 2.793827 10.879763 0.000000 6.082512 8.269310 7.271259 3.696068 8.874917 2.824046 4.975254 5.806269 6.068261 7.175547 8.583154 5.922076 2.427161 9.662885 10.192258 10.925762 1.404063 11.170531 2.438536 0.000000 6.815136 8.185374 7.592596 4.178918 9.437319 2.435962 5.241333 5.761812 6.554375 7.222418 8.982443 5.519008 2.775108 9.954637 10.791300 11.287417 2.438627 11.674139 1.415499 1.417146 0.000000 4.878225 6.435439 4.807635 7.335470 2.446454 9.556238 6.616567 7.029044 5.200105 6.046470 3.701563 8.389181 8.704970 4.312449 1.512794 3.849977 9.312964 2.569026 10.880230 10.703120 11.436220 0.000000 7.498714 7.269630 7.457350 4.834262 9.618603 2.447938 5.308502 5.183953 6.820453 6.625719 8.885134 4.314792 3.707676 9.609160 10.976301 11.007900 4.305958 11.640983 1.513346 3.846356 2.563059 11.865252 0.000000 2.156647 5.438075 3.706488 1.033167 5.014124 3.287197 1.995993 3.363646 2.336106 4.186507 4.838565 4.443752 2.070802 6.026188 6.300812 7.171802 2.534798 7.293933 4.418138 3.930364 4.706676 6.864292 5.723983 0.000000 5.548761 3.175475 4.210030 4.099779 6.216060 3.740750 3.280405 2.153954 4.386356 2.957120 5.401316 1.107779 4.367366 5.978250 7.440246 7.271585 5.722443 7.930842 4.688689 6.400827 5.967788 8.467708 4.691370 5.015259 0.000000 5.316184 4.048973 4.533278 3.261081 6.776055 2.235422 2.861315 2.145038 4.294642 3.481960 5.911831 1.098827 3.144544 6.539526 8.088059 7.928269 4.511587 8.625316 3.160915 5.050406 4.508681 9.123606 3.229318 4.285874 1.795268 0.000000 5.639147 2.791902 4.118780 4.352868 6.382227 3.949469 3.417270 2.148046 4.439905 2.752902 5.289809 1.105006 4.661822 5.557973 7.561082 6.915167 6.081883 7.821387 4.906726 6.758926 6.264589 8.787158 4.783070 5.269451 1.771119 1.814185 0.000000 4.740738 2.564649 2.706906 6.033784 3.423468 7.429785 4.756646 4.275318 3.977305 2.895747 2.185844 5.224875 7.233982 1.091370 3.891552 2.192154 8.415812 3.443323 8.743081 9.622532 9.778714 5.402058 9.205692 6.219040 5.642927 6.132389 4.947861 0.000000 6.246901 4.790204 4.632491 8.143926 3.917574 9.803563 6.938205 6.626574 5.833226 5.185788 3.415047 7.641975 9.451580 2.174128 3.440459 1.094919 10.517292 2.183185 11.147285 11.809455 12.108231 4.746919 11.687476 8.121596 7.915693 8.585932 7.406035 2.533572 0.000000 4.322094 7.547227 6.010169 2.655689 7.221483 3.429032 4.023966 5.226386 4.653032 6.326708 7.149198 5.883809 2.199319 8.342656 8.463165 9.476763 1.095182 9.534487 3.888527 2.182635 3.441255 8.829217 5.399945 2.318869 6.392682 5.332236 6.778233 8.501515 10.428725 0.000000 6.221159 6.191321 5.282158 8.581472 3.413976 10.595945 7.561845 7.591510 6.193495 6.258806 3.851773 8.818339 9.976647 3.438767 2.181536 2.187496 10.830740 1.094239 11.966701 12.208361 12.743674 2.794740 12.734580 8.310236 8.974657 9.711296 8.871736 4.363006 2.530586 10.518434 0.000000 6.754897 9.292694 8.160615 4.586468 9.617920 3.918883 5.921034 6.835725 6.894319 8.168815 9.422074 7.007029 3.427748 10.542150 10.900936 11.764602 2.169374 11.932849 3.437091 1.094837 2.185665 11.307242 4.743182 4.640851 7.464558 6.143966 7.850920 10.553627 12.671234 2.518433 12.945593 0.000000 7.903006 9.152960 8.662764 5.271983 10.526925 3.417851 6.313396 6.762805 7.643958 8.236721 10.060199 6.386293 3.868072 11.010955 11.882263 12.354155 3.436427 12.760277 2.180410 2.191083 1.093431 12.520532 2.788925 5.786838 6.787960 5.332465 7.074180 10.801097 13.159646 4.358254 13.831869 2.534584 0.000000 5.068231 6.476134 4.963123 7.293834 2.732627 9.444235 6.602517 6.984804 5.312072 6.085460 4.025159 8.273250 8.614480 4.793889 2.160438 4.479963 9.211785 3.295328 10.739753 10.571830 11.287090 1.104641 11.711363 6.865282 8.219711 9.004532 8.755940 5.855577 5.406082 8.748783 3.567683 11.171511 12.355434 0.000000 5.912423 7.207930 5.740360 8.410418 3.382990 10.625314 7.658974 8.011376 6.228108 6.940480 4.514956 9.350149 9.787615 4.860795 2.176810 4.093153 10.398557 2.686221 11.957246 11.791900 12.526768 1.102713 12.921635 7.937399 9.417127 10.124348 9.683426 5.942709 4.805600 9.901027 2.454830 12.388559 13.612749 1.795505 0.000000 4.497212 6.888557 4.963261 7.070760 2.744916 9.386773 6.530438 7.146816 5.075955 6.321707 4.022253 8.575914 8.418171 4.787604 2.158658 4.476534 8.882919 3.289769 10.679593 10.276177 11.117070 1.104651 11.767510 6.466256 8.742716 9.206658 9.039452 5.849385 5.402677 8.296149 3.560969 10.801334 12.195681 1.773606 1.796009 0.000000 8.457079 8.367323 8.534479 5.757352 10.670087 3.383564 6.344997 6.279114 7.845718 7.726181 9.964480 5.404580 4.521225 10.702514 12.032237 12.101089 4.850865 12.721665 2.175416 4.086491 2.676229 12.885732 1.102337 6.582537 5.728369 4.325359 5.844434 10.297485 12.782326 5.934872 13.815121 4.798557 2.444263 12.716127 13.951330 12.754406 0.000000 7.526911 6.967254 7.309904 5.000969 9.574608 2.743429 5.307187 5.049639 6.783960 6.410582 8.716704 4.125431 4.032450 9.302347 10.908149 10.711696 4.789055 11.455935 2.162891 4.476858 3.288015 11.904704 1.104890 5.917924 4.673176 3.085626 4.358536 8.794014 11.313862 5.857459 12.547831 5.402354 3.557222 11.836449 12.931731 11.833203 1.793254 0.000000 7.609886 6.916727 7.329513 5.006780 9.460913 2.745714 5.296087 4.978765 6.822228 6.378418 8.736050 3.923473 4.032899 9.453714 10.807276 10.837555 4.788907 11.464945 2.163154 4.477812 3.289367 11.694597 1.105057 5.955987 4.059300 2.929904 4.427302 9.059762 11.514315 5.855133 12.551285 5.402990 3.559567 11.463124 12.742395 11.684565 1.793094 1.775847 0.000000 C17H16N4O2 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 0 292.2074999999998 AuxInfo=1/0/N:23,22,12,20,16,21,18,17,14,19,15,8,13,11,7,10,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1/rA:39O1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s3s7;s2s3s8;s3s5;s8;s4s6;s11;s5;s14;s13;s15s16;s6;s17;s19s20;s15;s19;s4;s12;s12;s12;s14;s16;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6690878 0.1149027 0.1006031 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= 14535 NPrTT= 75222 LenC2= 11890 LenP2D= 37273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.09D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1025.09769601080 -1025.21685741682 -0.119161406019 -1025.36761987305 -0.150762456227 -1024.51297115806 0.854648714990 -1025.51297411589 -1.000002957834 -1025.56065732336 -0.047683207469 -1025.57027407057 -0.009616747212 -1025.57277875425 -0.002504683674 -1025.57302505881 -0.000246304562 -1025.57304967798 -0.000024619169 -1025.57312854674 -0.000078868765 -1025.57313221090 -0.000003664158 -1025.57312717847 0.000005032428 -1025.57313336820 -0.000006189729 -1025.57313373573 -0.000000367530 -1025.57313374564 -0.000000009908 -1025.57313374602 -0.000000000382 -1025.57313374605 -0.000000000026 -1025.57313374611 -0.000000000062 -1025.57313375 19 1.020713804168e+03 -5.921377652055e+03 2.109145782740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 9.51D+02 1.76D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 4.28D+02 2.80D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.41D+00 8.94D-02. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 7.04D-04 1.53D-03. 89 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.52D-07 2.92D-05. 16 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.77D-11 2.86D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.05D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 575 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.483 -24.313 244.711 0.564 -1.940 112.161 634.710 -107.169 620.954 -3.691 12.296 191.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4555.100S Sat Dec 9 17:33:00 2017 -18.77267 -18.76354 -14.05817 -14.05613 -14.00606 -13.99683 -10.02760 -10.01844 -9.99732 -9.98361 -9.97380 -9.96142 -9.94955 -9.93642 -9.92912 -9.92873 -9.92510 -9.92064 -9.91657 -9.91435 -9.90046 -9.88909 -9.87998 -0.98826 -0.96766 -0.91413 -0.90041 -0.86541 -0.85708 -0.76236 -0.74433 -0.73368 -0.72316 -0.70498 -0.66362 -0.64840 -0.63211 -0.61351 -0.59151 -0.58296 -0.56966 -0.55380 -0.53151 -0.51926 -0.48745 -0.47844 -0.46255 -0.45053 -0.44612 -0.43505 -0.43391 -0.42207 -0.40096 -0.39643 -0.39257 -0.38468 -0.38264 -0.37396 -0.37259 -0.37169 -0.36415 -0.35914 -0.35727 -0.34986 -0.34360 -0.34103 -0.34056 -0.33488 -0.33013 -0.32612 -0.31537 -0.27277 -0.26783 -0.25515 -0.25006 -0.24541 -0.22338 -0.22191 -0.22036 -0.20560 -0.19228 -0.11558 -0.06958 -0.06283 -0.05083 -0.04444 0.00986 0.04303 0.05908 0.07927 0.08079 0.08689 0.09016 0.09901 0.10580 0.11035 0.11605 0.12141 0.12914 0.13104 0.13591 0.14162 0.15120 0.15410 0.15539 0.16199 0.16612 0.16766 0.17565 0.17664 0.17927 0.19047 0.19121 0.19271 0.20841 0.21593 0.21826 0.22357 0.22783 0.23087 0.23688 0.24187 0.24744 0.25467 0.25692 0.25868 0.26224 0.26790 0.27033 0.27986 0.29112 0.29661 0.30194 0.31248 0.31959 0.32355 0.32560 0.33218 0.34019 0.34523 0.34733 0.35032 0.35427 0.35764 0.36231 0.36781 0.37546 0.37798 0.38034 0.38704 0.39208 0.39601 0.40010 0.40528 0.40817 0.41509 0.41767 0.42344 0.43359 0.44234 0.45237 0.46105 0.46922 0.47846 0.48076 0.49137 0.50414 0.50917 0.51755 0.52408 0.53826 0.55647 0.57083 0.58161 0.58700 0.59087 0.59689 0.60471 0.60911 0.62961 0.63625 0.64119 0.67075 0.67410 0.68381 0.72369 0.72926 0.74842 0.76178 0.77020 0.78541 0.79978 0.81379 0.82778 0.83985 0.85350 0.86540 0.88080 0.89436 0.90613 0.91501 0.91777 0.92551 0.92954 0.93462 0.94276 0.95858 0.96618 0.98863 0.99334 1.02751 1.03932 1.05049 1.06884 1.07065 1.07491 1.09240 1.09949 1.10337 1.10601 1.13255 1.14417 1.15450 1.17230 1.20161 1.22808 1.25545 1.27115 1.27471 1.30131 1.34319 1.38141 1.38218 1.41417 1.42146 1.52055 1.54445 1.67925 1.72308 22.29678 22.33593 22.38858 22.46655 22.47488 22.52195 22.52247 22.53746 22.54987 22.61265 22.62127 22.64410 22.65498 22.65992 22.71953 22.73435 22.74382 31.48709 31.50273 31.55431 31.56899 41.53395 41.55298 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 O O N N N N C C 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 -0.206700 -0.191332 -0.306268 -0.411888 0.002826 -0.067210 0.079023 0.202849 0.059551 0.091592 0.154987 -0.797538 0.186187 -0.285367 0.182924 -0.161675 -0.386854 -0.346189 0.234057 -0.136742 -0.365656 -0.770724 -0.778807 0.349848 0.234095 0.305734 0.238197 0.269771 0.238567 0.239417 0.238554 0.240187 0.241106 0.244231 0.217130 0.248570 0.225857 0.244653 0.243039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C C C C C C C C C C C -0.206700 -0.191332 -0.306268 -0.062040 0.002826 -0.067210 0.079023 0.202849 0.059551 0.091592 0.154987 -0.019513 0.186187 -0.015596 0.182924 0.076891 -0.147437 -0.107635 0.234057 0.103445 -0.124550 -0.060792 -0.065258 0.00000 1.07384971e+00 -5.70756698e-01 -2.41753421e-01 3.88483163e+02 -2.43132607e+01 2.44711127e+02 5.64346788e-01 -1.93962940e+00 1.12160814e+02 -2.8141 0.0005 0.0005 0.0006 1.3905 4.7488 8.8621 31.1421 37.2899 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 8.0627 31.1273 37.2613 57.1665 64.4833 69.6759 80.2123 96.6613 109.5778 141.2232 147.4563 182.4986 193.0286 197.0752 222.5971 243.1257 255.1598 264.7088 287.7870 301.8896 325.7326 372.4462 427.1954 438.4526 439.8312 444.2598 508.9772 535.8907 538.1088 550.8293 588.5212 602.4043 604.8978 631.4049 647.9242 712.1038 716.1347 729.5893 735.5774 742.8096 766.6362 771.0003 785.5845 802.9234 806.5287 884.0392 894.0654 899.1682 933.9328 946.4294 963.2778 976.8441 984.4481 988.7902 998.3372 1026.2106 1046.0453 1047.6437 1049.1464 1063.3187 1071.3914 1092.1451 1093.7772 1164.7151 1176.3338 1179.9674 1221.7029 1242.7929 1258.6304 1294.0200 1300.6285 1323.0030 1349.5600 1364.1197 1388.9092 1390.9843 1395.4927 1403.6419 1419.9341 1441.1468 1444.2713 1455.7792 1457.4446 1459.4445 1474.0759 1477.0378 1480.9416 1533.1623 1570.0865 1579.7269 1582.6938 1589.0293 1628.7521 1666.8976 1696.0262 2973.7310 2990.4464 2992.0693 3050.6841 3074.4818 3078.5437 3101.8947 3103.3162 3118.4088 3136.4967 3142.7712 3153.9466 3164.0639 3173.1677 3193.9071 3377.8813 3.8162 4.2206 4.5325 3.6358 2.7221 1.2976 1.1479 4.3317 2.1157 1.6982 8.0910 4.6006 2.9386 3.5015 5.2795 5.1882 5.0220 4.3507 4.2073 6.1598 4.2439 3.1712 4.0775 6.0680 3.6184 3.8739 7.0075 5.5731 5.3298 7.3134 4.6874 3.5026 6.3090 7.3883 6.6794 6.6741 7.8762 1.8025 2.2829 6.0337 1.6234 3.0229 4.5371 1.9353 1.8597 1.3812 3.5754 1.3693 2.8137 4.2778 3.8892 3.1556 1.3352 1.3480 2.1349 2.5823 1.5847 1.5908 1.4396 3.3342 3.8504 1.6393 1.6123 1.9568 1.1685 1.3114 2.7046 2.1417 3.2613 3.7624 4.1019 7.6840 3.8829 4.4910 1.7513 1.3790 1.2363 2.1522 3.1449 2.0425 2.3148 1.0458 1.0586 1.0871 1.1625 1.2135 1.0509 2.3918 6.5944 5.4732 5.5946 3.8793 6.2347 9.9517 9.3346 1.0398 1.0369 1.0364 1.0935 1.0973 1.0974 1.1005 1.1000 1.0996 1.0884 1.0882 1.0930 1.0964 1.0995 1.0970 1.0746 0.0001 0.0024 0.0037 0.0070 0.0067 0.0037 0.0044 0.0238 0.0150 0.0200 0.1037 0.0903 0.0645 0.0801 0.1541 0.1807 0.1926 0.1796 0.2053 0.3308 0.2653 0.2592 0.4384 0.6873 0.4124 0.4505 1.0696 0.9430 0.9093 1.3074 0.9565 0.7489 1.3601 1.7355 1.6521 1.9940 2.3799 0.5653 0.7278 1.9615 0.5622 1.0587 1.6497 0.7351 0.7127 0.6360 1.6839 0.6523 1.4460 2.2576 2.1263 1.7741 0.7624 0.7765 1.2537 1.6023 1.0217 1.0287 0.9336 2.2211 2.6040 1.1520 1.1364 1.5640 0.9526 1.0758 2.3784 1.9490 3.0440 3.7119 4.0883 7.9243 4.1666 4.9238 1.9905 1.5720 1.4185 2.4983 3.7359 2.4993 2.8448 1.3059 1.3249 1.3643 1.4883 1.5599 1.3580 3.3124 9.5779 8.0474 8.2568 5.7713 9.7449 16.2916 15.8202 5.4175 5.4632 5.4665 5.9960 6.1113 6.1277 6.2387 6.2417 6.3004 6.3084 6.3326 6.4060 6.4672 6.5230 6.5933 7.2240 0.1014 2.0002 1.2907 1.5995 1.1180 2.3097 0.2502 1.1301 1.7890 0.0156 1.1066 1.5492 0.4198 6.3444 8.1174 2.4299 6.4994 0.6007 1.1786 10.9211 1.8927 1.1571 2.9450 6.6196 1.0069 6.3743 5.4790 3.4135 0.4991 9.2091 5.7762 0.1040 24.9555 13.6763 3.8714 0.7887 8.0834 12.4572 10.7880 7.7113 15.6493 42.8925 22.4930 10.1705 126.8525 5.3681 3.1446 1.2317 8.5119 4.4134 77.5712 6.2926 0.9788 0.3550 12.4225 76.1873 10.1600 9.1040 8.6724 11.3065 86.1066 17.4736 5.5959 3.7798 1.2141 20.8062 67.1890 1.4077 97.6953 7.2397 73.9822 24.5963 13.5521 497.4222 136.0898 54.6164 2.2244 114.0703 54.8088 237.3148 127.7560 14.0937 21.6994 1.8719 137.2287 69.9803 5.0631 620.8104 114.0792 34.5748 223.1136 272.0519 388.9095 175.6924 88.3428 24.6228 15.3448 18.0923 16.3365 12.9476 11.9966 22.6892 22.3997 6.9072 5.9642 7.0261 12.4639 25.0876 16.3975 1.3071 85.2391 8 8 7 7 7 7 6 6 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 0.00 -0.01 0.03 0.01 -0.02 0.07 0.01 -0.01 0.04 0.00 -0.03 0.09 -0.02 0.00 -0.03 -0.01 0.01 -0.09 0.00 -0.03 0.07 0.00 -0.03 0.10 0.00 -0.01 0.04 0.01 -0.02 0.07 0.01 0.00 0.00 0.01 -0.05 0.16 0.00 -0.01 0.05 0.03 0.02 0.00 -0.02 0.01 -0.07 0.03 0.03 -0.05 0.01 -0.01 0.14 0.00 0.02 -0.08 -0.01 0.03 -0.14 0.01 0.01 0.08 0.00 0.03 -0.06 -0.05 0.00 -0.11 -0.02 0.05 -0.29 0.00 -0.03 0.10 0.11 -0.21 0.20 0.00 0.01 0.02 -0.08 0.02 0.31 0.05 0.02 0.02 0.05 0.04 -0.05 0.02 -0.02 0.25 0.00 0.03 -0.11 0.02 0.01 0.15 0.00 0.05 -0.10 -0.08 -0.02 -0.10 -0.05 0.01 -0.14 -0.04 0.01 -0.11 -0.02 0.06 -0.32 -0.06 -0.04 -0.35 0.00 0.14 -0.33 -0.01 0.04 -0.08 0.01 0.03 -0.03 -0.01 0.03 -0.04 -0.01 0.02 -0.05 0.04 -0.04 -0.07 0.00 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