Gaussian 09 GINC-KIMIK2030 CBGUSER 000174265 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.2236999999997 0 1 AuxInfo=1/0/N:20,27,25,26,23,24,15,14,13,19,12,11,21,10,22,17,18,16,7,6,5,9,8,3,2,1,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,23.2,24.1,25.1,26.1/rA:44O1O1O1ONNNN2N2C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s6s10;s7;s10s12;s11;s12s14;s1s5s6;s8;s2s7s17;s3s17;s19;s9;s4s21;s21;s22;s23;s24s25;s4;s13;s14;s5;s15;s6;s7;s17;s20;s20;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9062.inp" -scrdir="/scratch/" chk=000174265.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174265 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 16 16 16 16 14 14 14 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 15 17 17 17 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 27 27 16 18 19 22 27 10 16 30 11 16 32 12 18 33 9 17 21 11 13 14 13 15 28 15 29 31 18 19 34 20 35 36 37 22 23 24 25 38 26 39 26 40 41 42 43 44 1.2226 1.2285 1.2307 1.3626 1.4259 1.3949 1.4236 1.0125 1.3948 1.4236 1.0126 1.396 1.4019 1.0177 1.2482 1.4651 1.405 1.3917 1.3763 1.3765 1.3984 1.4123 1.0785 1.3984 1.0834 1.0881 1.5178 1.518 1.0978 1.5083 1.0929 1.0921 1.0937 1.3923 1.3925 1.3948 1.3947 1.0869 1.3949 1.0867 1.3949 1.0861 1.0861 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 22 10 10 16 11 11 16 12 12 18 9 8 5 5 11 6 6 10 7 7 13 10 10 12 11 11 15 12 12 14 1 1 5 8 8 8 18 18 19 2 2 7 3 3 17 19 19 19 35 35 36 9 9 22 4 4 21 21 21 25 22 22 26 23 23 26 24 24 25 4 4 4 42 42 43 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 16 30 30 16 32 32 18 33 33 17 21 11 13 13 10 14 14 13 15 15 12 28 28 15 29 29 14 31 31 5 6 6 18 19 34 19 34 34 7 17 17 17 20 20 35 36 37 36 37 37 22 23 23 21 24 24 25 38 38 26 39 39 26 40 40 25 41 41 42 43 44 43 44 44 117.0135 108.6434 124.9734 126.3832 108.6473 124.9742 126.3785 128.1248 115.1777 116.6961 111.5536 109.593 108.3988 129.4414 122.1598 108.408 129.4431 122.1489 119.5193 119.3836 121.0971 116.7499 117.7207 125.5294 116.7527 122.1068 121.1404 121.0916 120.1062 118.8022 127.0318 127.0656 105.9025 105.6087 107.9419 111.6783 113.4766 111.0012 107.1673 126.7273 120.7686 112.5028 122.8739 120.719 116.4048 109.6284 110.1676 109.557 110.189 108.4919 108.7766 120.4195 119.2208 120.3597 120.9533 119.2322 119.8145 119.8238 120.7113 119.4649 120.0054 120.4068 119.5878 119.9973 120.0087 119.9941 119.9994 120.0028 119.9978 110.693 110.5289 108.2381 110.0832 108.5932 108.6374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 27 27 22 22 22 16 16 30 30 10 10 30 30 16 16 32 32 11 11 32 32 18 18 33 33 12 12 33 33 17 9 9 9 8 8 5 5 13 13 5 5 11 11 6 6 10 10 7 7 15 15 7 7 13 13 11 11 29 29 8 8 19 19 34 34 8 8 18 18 34 34 3 3 3 17 17 17 9 9 23 23 9 9 22 22 4 4 21 21 21 21 38 38 22 22 39 39 23 23 40 40 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 27 27 27 10 10 10 10 16 16 16 16 11 11 11 11 16 16 16 16 12 12 12 12 18 18 18 18 9 17 17 17 21 21 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 21 24 42 43 44 11 13 11 13 1 6 1 6 10 14 10 14 1 5 1 5 13 15 13 15 2 17 2 17 21 18 19 34 22 23 6 14 6 14 12 28 12 28 15 29 15 29 10 28 10 28 14 31 14 31 12 31 12 31 2 7 2 7 2 7 3 20 3 20 3 20 35 36 37 35 36 37 4 24 4 24 25 38 25 38 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 41 90.0023 -90.0091 -60.7768 61.4587 -179.68 -0.0038 179.9963 -179.9795 0.0206 -179.9196 0.0043 0.0557 179.9796 0.001 -179.9965 179.9769 -0.0207 179.9206 -0.0033 -0.0548 -179.9787 0.2363 -179.7507 179.7894 -0.1976 0.428 179.9966 -179.1193 0.4494 179.9428 91.0289 -147.2873 -29.7338 90.0209 -89.9997 0.0017 179.9995 -179.9984 -0.0006 -179.9999 -0.0735 0.0003 179.9267 179.9941 -0.0318 -0.0032 179.9709 -179.9828 0.0972 0.004 -179.916 179.9788 0.0715 -0.008 -179.9153 0.0074 179.9159 -179.967 -0.0585 91.0164 -88.5812 -27.0211 153.3812 -147.7803 32.622 -1.414 178.0301 115.2641 -65.2918 -121.8392 57.6049 124.9984 -113.58 6.0483 -54.4585 66.9632 -173.4086 -0.0233 179.9882 179.9976 0.009 -179.9775 -0.0417 0.0019 179.9377 -179.9979 -0.0415 -0.0092 179.9472 -0.0127 179.9839 -179.9493 0.0473 -0.0016 179.997 -179.9583 0.0403 0.0125 -179.9861 -179.9841 0.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15662 LenP2D= 48179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.09D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 79 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00508 0.00545 0.00572 0.00704 0.00900 0.01434 0.01526 0.01592 0.01600 0.01672 0.01810 0.01986 0.02004 0.02038 0.02055 0.02075 0.02079 0.02114 0.02150 0.02156 0.02166 0.02177 0.02216 0.02245 0.02261 0.02293 0.02307 0.02368 0.02659 0.02958 0.03510 0.04281 0.05677 0.06245 0.07222 0.07320 0.07500 0.08360 0.09565 0.10113 0.10590 0.14481 0.14688 0.15069 0.15556 0.15733 0.15856 0.15971 0.15996 0.16006 0.16021 0.16045 0.16096 0.16226 0.16345 0.16500 0.16617 0.17641 0.19333 0.19969 0.21916 0.22217 0.22742 0.23249 0.23508 0.23681 0.23840 0.24173 0.24502 0.24704 0.24854 0.24999 0.25553 0.25976 0.27327 0.28346 0.31114 0.32405 0.33348 0.33919 0.34153 0.34285 0.34428 0.34458 0.34490 0.34827 0.34907 0.35157 0.35228 0.35269 0.35295 0.35572 0.35669 0.36207 0.37378 0.37716 0.38894 0.39311 0.40091 0.40934 0.41988 0.43100 0.43631 0.43664 0.44059 0.44446 0.44664 0.45526 0.45553 0.46037 0.46193 0.46467 0.46965 0.47423 0.48251 0.48542 0.50226 0.54208 0.55034 0.60433 0.78028 0.83089 0.90324 0.93351 1.72837 RFO step: Lambda=-2.47545116D-07. 1 2 3 0.00147938 0.00000181 0.00000000 0.00000048 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.37669 2.40678 2.36145 2.63772 2.77792 2.65885 2.67698 1.92230 2.66020 2.67838 1.92173 2.68700 2.59206 1.99025 2.46517 2.78371 2.69521 2.70094 2.64935 2.65480 2.69091 2.69266 2.06279 2.66893 2.06860 2.06904 2.96414 2.98795 2.08150 2.86205 2.09247 2.08924 2.07988 2.70813 2.68420 2.67996 2.65482 2.06771 2.66514 2.06593 2.67714 2.06826 2.07030 2.09105 2.08979 2.07830 2.05386 1.94588 2.21186 2.12544 1.94282 2.21895 2.12141 2.22869 2.07817 1.97328 1.98167 2.02312 1.85886 2.28955 2.13478 1.86204 2.31775 2.10339 2.13702 2.03463 2.11152 2.04071 2.14721 2.09526 2.05846 2.12049 2.10422 2.11749 2.06725 2.09842 2.23558 2.23242 1.81519 2.11459 1.91990 1.86833 1.82699 1.84155 1.88089 2.21654 2.06360 2.00241 2.11498 2.17647 1.99147 1.90935 1.91686 1.92907 1.86854 1.90505 1.93384 2.04034 2.15734 2.08531 2.03991 2.15753 2.08574 2.10720 2.05278 2.12319 2.09419 2.10505 2.08393 2.08614 2.09995 2.09708 2.10777 2.08087 2.09454 1.94185 1.93777 1.83143 1.92119 1.91697 1.91267 -3.04207 0.10351 -1.14491 1.00128 3.06617 0.00035 3.14093 -3.13970 0.00088 -3.14156 -0.00036 -0.00142 3.13977 -0.00003 -3.13769 3.14012 0.00247 3.14143 0.00023 0.00118 -3.14002 -0.08712 3.06000 -3.13881 0.00831 0.05388 -3.12679 3.11009 -0.07058 -3.05776 -0.72283 1.41271 -2.83148 -3.10584 0.05716 -0.00019 3.13806 -3.14088 -0.00264 3.14045 -0.00662 -0.00229 3.13382 3.13986 0.00298 0.00264 -3.13424 -3.12868 0.01823 0.00715 -3.12913 3.12881 -0.02094 -0.00734 3.12609 0.00224 -3.13106 3.13916 0.00587 -2.58753 0.58949 1.51644 -1.58973 -0.46595 2.71106 -0.62549 2.53995 1.67216 -1.44558 -2.65663 0.50881 1.88595 -2.35117 -0.21218 -1.28046 0.76561 2.90460 0.02784 -3.11756 -3.13423 0.00355 3.12131 -0.01528 0.00164 -3.13494 3.13189 -0.00496 -0.00562 3.14072 -0.00474 -3.14068 3.13164 -0.00430 0.00255 -3.14023 3.13946 -0.00332 0.00265 -3.13775 3.13861 -0.00179 0.00000 -0.00004 0.00007 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00001 0.00002 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00010 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00010 -0.00014 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00009 0.00001 -0.00004 -0.00001 -0.00006 0.00000 -0.00001 -0.00011 0.00012 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 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-0.00006 -0.00006 -0.00012 -0.00012 0.00063 0.00034 0.00103 0.00074 -0.00055 -0.00063 -0.00095 -0.00103 0.00029 -0.00127 -0.00066 -0.00068 0.00115 0.00159 -0.00015 -0.00003 -0.00009 0.00003 -0.00013 0.00024 -0.00020 0.00016 0.00022 0.00008 0.00007 -0.00007 -0.00002 -0.00037 0.00029 -0.00007 0.00009 -0.00024 -0.00020 -0.00053 0.00001 0.00035 0.00016 0.00050 0.00141 0.00148 0.00066 0.00073 0.00098 0.00106 0.00015 0.00028 0.00048 0.00061 0.00006 0.00019 -0.00091 -0.00085 -0.00081 -0.00104 -0.00099 -0.00095 -0.00029 -0.00002 -0.00071 -0.00044 -0.00015 -0.00024 0.00030 0.00021 0.00062 0.00040 0.00033 0.00011 -0.00005 -0.00016 0.00005 -0.00006 -0.00007 -0.00012 0.00015 0.00009 -0.00007 -0.00002 0.00004 0.00009 0.00000 -0.00004 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00015 -0.00003 0.00011 -0.00017 0.00011 0.00002 -0.00003 -0.00002 0.00005 -0.00006 0.00000 0.00003 0.00000 -0.00002 -0.00038 0.00003 -0.00003 -0.00008 -0.00001 0.00001 -0.00003 -0.00007 0.00002 0.00010 -0.00006 -0.00002 -0.00006 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00014 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00019 0.00020 -0.00020 -0.00008 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00011 0.00009 0.00002 -0.00001 0.00000 -0.00010 0.00048 -0.00012 0.00021 -0.00032 -0.00019 0.00004 -0.00002 -0.00002 -0.00003 0.00009 -0.00006 -0.00001 0.00009 -0.00003 -0.00003 -0.00005 0.00003 0.00000 0.00003 -0.00004 0.00006 -0.00005 0.00000 0.00004 -0.00003 -0.00001 0.00003 0.00008 -0.00011 0.00002 -0.00008 0.00006 -0.00005 -0.00005 0.00010 0.00006 -0.00001 -0.00011 0.00015 0.00011 -0.00021 0.00023 -0.00009 0.00000 0.00023 -0.00009 0.00010 0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00012 -0.00002 0.00019 0.00005 -0.00006 -0.00006 -0.00012 -0.00012 0.00069 0.00033 0.00118 0.00082 -0.00039 -0.00068 -0.00087 -0.00117 0.00040 -0.00154 -0.00087 -0.00091 0.00094 0.00125 -0.00013 -0.00001 -0.00006 0.00006 -0.00014 0.00025 -0.00022 0.00016 0.00021 0.00009 0.00005 -0.00006 -0.00009 -0.00047 0.00028 -0.00009 0.00017 -0.00021 -0.00018 -0.00057 0.00001 0.00040 0.00013 0.00051 0.00172 0.00199 0.00095 0.00122 0.00120 0.00147 0.00018 0.00033 0.00052 0.00068 0.00018 0.00033 -0.00099 -0.00098 -0.00090 -0.00115 -0.00114 -0.00106 -0.00036 -0.00006 -0.00066 -0.00036 -0.00002 -0.00014 0.00029 0.00017 0.00056 0.00034 0.00024 0.00001 -0.00011 -0.00023 0.00002 -0.00010 -0.00006 -0.00008 0.00017 0.00015 -0.00001 0.00001 0.00010 0.00013 2.37669 2.40674 2.36150 2.63773 2.77794 2.65885 2.67698 1.92230 2.66019 2.67839 1.92172 2.68699 2.59221 1.99022 2.46528 2.78353 2.69533 2.70095 2.64932 2.65478 2.69096 2.69260 2.06279 2.66896 2.06860 2.06902 2.96376 2.98798 2.08147 2.86197 2.09245 2.08925 2.07985 2.70805 2.68422 2.68006 2.65476 2.06768 2.66508 2.06591 2.67717 2.06826 2.07030 2.09106 2.08983 2.07826 2.05373 1.94589 2.21187 2.12542 1.94281 2.21899 2.12138 2.22865 2.07798 1.97348 1.98147 2.02304 1.85883 2.28954 2.13481 1.86206 2.31776 2.10336 2.13707 2.03459 2.11151 2.04069 2.14718 2.09531 2.05847 2.12047 2.10423 2.11750 2.06714 2.09851 2.23560 2.23241 1.81518 2.11448 1.92038 1.86821 1.82720 1.84123 1.88070 2.21658 2.06358 2.00239 2.11494 2.17657 1.99140 1.90933 1.91695 1.92904 1.86851 1.90500 1.93387 2.04035 2.15737 2.08526 2.03996 2.15747 2.08574 2.10724 2.05275 2.12318 2.09423 2.10512 2.08383 2.08616 2.09987 2.09714 2.10772 2.08082 2.09464 1.94191 1.93775 1.83132 1.92134 1.91708 1.91246 -3.04184 0.10343 -1.14490 1.00151 3.06608 0.00044 3.14095 -3.13965 0.00085 -3.14158 -0.00038 -0.00140 3.13980 0.00009 -3.13771 3.14031 0.00251 3.14138 0.00017 0.00107 -3.14014 -0.08643 3.06033 -3.13763 0.00913 0.05350 -3.12747 3.10922 -0.07175 -3.05736 -0.72437 1.41184 -2.83240 -3.10490 0.05841 -0.00031 3.13805 -3.14094 -0.00258 3.14032 -0.00638 -0.00251 3.13398 3.14007 0.00307 0.00269 -3.13430 -3.12877 0.01776 0.00743 -3.12922 3.12898 -0.02115 -0.00753 3.12553 0.00225 -3.13066 3.13929 0.00638 -2.58580 0.59148 1.51739 -1.58851 -0.46475 2.71253 -0.62531 2.54028 1.67269 -1.44491 -2.65645 0.50914 1.88496 -2.35215 -0.21308 -1.28161 0.76447 2.90353 0.02748 -3.11762 -3.13489 0.00319 3.12129 -0.01542 0.00194 -3.13477 3.13245 -0.00462 -0.00538 3.14073 -0.00485 -3.14091 3.13166 -0.00440 0.00250 -3.14030 3.13963 -0.00317 0.00264 -3.13774 3.13871 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000027 0.007594 0.001480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.083042e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 15 17 17 17 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 27 27 16 18 19 22 27 10 16 30 11 16 32 12 18 33 9 17 21 11 13 14 13 15 28 15 29 31 18 19 34 20 35 36 37 22 23 24 25 38 26 39 26 40 41 42 43 44 1.2577 1.2736 1.2496 1.3958 1.47 1.407 1.4166 1.0172 1.4077 1.4173 1.0169 1.4219 1.3717 1.0532 1.3045 1.4731 1.4262 1.4293 1.402 1.4049 1.424 1.4249 1.0916 1.4123 1.0947 1.0949 1.5686 1.5812 1.1015 1.5145 1.1073 1.1056 1.1006 1.4331 1.4204 1.4182 1.4049 1.0942 1.4103 1.0932 1.4167 1.0945 1.0956 1.1065 1.1059 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 22 10 10 16 11 11 16 12 12 18 9 8 5 5 11 6 6 10 7 7 13 10 10 12 11 11 15 12 12 14 1 1 5 8 8 8 18 18 19 2 2 7 3 3 17 19 19 19 35 35 36 9 9 22 4 4 21 21 21 25 22 22 26 23 23 26 24 24 25 4 4 4 42 42 43 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 16 30 30 16 32 32 18 33 33 17 21 11 13 13 10 14 14 13 15 15 12 28 28 15 29 29 14 31 31 5 6 6 18 19 34 19 34 34 7 17 17 17 20 20 35 36 37 36 37 37 22 23 23 21 24 24 25 38 38 26 39 39 26 40 40 25 41 41 42 43 44 43 44 44 117.6777 111.4906 126.7304 121.7789 111.3155 127.1366 121.5479 127.6948 119.0706 113.0606 113.5415 115.916 106.5046 131.1817 122.3137 106.6869 132.7974 120.5154 122.4421 116.5757 120.9814 116.9238 123.026 120.0494 117.9413 121.4951 120.5631 121.323 118.4449 120.2305 128.0894 127.9081 104.0024 121.1569 110.0022 107.0477 104.6788 105.5128 107.7669 126.9986 118.2356 114.7297 121.1792 124.7028 114.1025 109.3974 109.8281 110.5275 107.0594 109.1516 110.8008 116.9031 123.6065 119.4792 116.8781 123.6173 119.5042 120.7336 117.6157 121.65 119.9885 120.6103 119.4006 119.5271 120.3182 120.1539 120.7664 119.2252 120.0084 111.2599 111.026 104.9331 110.0758 109.8346 109.588 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 27 27 22 22 22 16 16 30 30 10 10 30 30 16 16 32 32 11 11 32 32 18 18 33 33 12 12 33 33 17 9 9 9 8 8 5 5 13 13 5 5 11 11 6 6 10 10 7 7 15 15 7 7 13 13 11 11 29 29 8 8 19 19 34 34 8 8 18 18 34 34 3 3 3 17 17 17 9 9 23 23 9 9 22 22 4 4 21 21 21 21 38 38 22 22 39 39 23 23 40 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 22 22 27 27 27 10 10 10 10 16 16 16 16 11 11 11 11 16 16 16 16 12 12 12 12 18 18 18 18 9 17 17 17 21 21 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 21 24 42 43 44 11 13 11 13 1 6 1 6 10 14 10 14 1 5 1 5 13 15 13 15 2 17 2 17 21 18 19 34 22 23 6 14 6 14 12 28 12 28 15 29 15 29 10 28 10 28 14 31 14 31 12 31 12 31 2 7 2 7 2 7 3 20 3 20 3 20 35 36 37 35 36 37 4 24 4 24 25 38 25 38 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 -174.2976 5.9308 -65.5983 57.3689 175.6787 0.0199 179.9619 -179.8913 0.0507 -179.9979 -0.0205 -0.0816 179.8958 -0.0019 -179.7765 179.9159 0.1413 179.9909 0.0134 0.0678 -179.9096 -4.9915 175.3253 -179.8405 0.4763 3.0872 -179.1517 178.1948 -4.0441 -175.1967 -41.4153 80.9423 -162.2319 -177.9515 3.2749 -0.0107 179.7973 -179.959 -0.151 179.9348 -0.3795 -0.131 179.5547 179.9007 0.1707 0.1513 -179.5787 -179.26 1.0444 0.4095 -179.2861 179.2675 -1.1999 -0.4207 179.112 0.1281 -179.3963 179.8608 0.3364 -148.2543 33.7753 86.8857 -91.0847 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2236999999997 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7.361796 10.122871 2.949840 3.889550 2.152631 1.107285 6.040741 7.218677 6.299133 8.395756 7.614809 8.562202 8.687761 5.964197 9.504148 8.705477 7.385630 10.993935 5.175628 2.629942 0.000000 9.503825 2.574217 3.225774 7.058070 7.155720 8.573162 4.031077 4.128405 4.889169 6.376670 7.411431 4.988907 5.069285 7.369404 6.248481 8.483125 2.725399 2.876558 2.156860 1.105580 6.227596 7.236611 6.819704 8.561693 8.204695 8.978901 8.325369 4.373169 8.334225 6.993972 6.500563 9.502343 4.506253 2.603461 1.779510 0.000000 10.578518 4.136614 2.620989 7.185059 8.308998 9.492589 4.887654 4.625206 5.225090 7.450875 8.306635 5.900852 6.207934 8.094599 6.942657 9.537904 3.538463 4.043629 2.161996 1.100627 6.406745 7.330426 6.957726 8.568483 8.246257 8.967083 8.352572 5.705816 8.947428 8.246104 7.013876 10.349578 5.083576 3.708364 1.799194 1.816020 0.000000 12.309189 6.113452 4.575608 4.566956 10.112940 10.453112 5.219515 2.456393 2.725829 8.816308 9.066720 6.480254 7.615484 8.158722 6.804700 11.075603 3.861951 5.075315 4.578171 5.775067 2.157704 3.441980 1.094183 3.924238 2.187263 3.442504 5.867420 7.664063 8.603366 10.461678 6.150578 11.067796 4.467737 4.125158 5.631634 6.324886 6.526135 0.000000 11.876702 8.537624 6.759151 2.756554 10.294027 9.539761 6.399374 5.748449 4.621926 8.915911 8.361773 6.894802 8.299924 7.004699 6.152697 10.681507 6.945696 7.292389 7.410563 8.923764 3.460301 2.187539 3.923598 1.093242 3.441772 2.167494 2.545520 8.966157 6.767231 11.045690 5.073399 9.712981 5.399516 7.792880 9.320472 9.391284 9.360113 5.017430 0.000000 14.048878 8.510569 6.651074 5.332432 12.018362 11.999798 7.267726 4.861669 4.677370 10.671031 10.657732 8.356326 9.618290 9.557825 8.328445 12.812271 6.318022 7.401151 6.923174 8.183016 3.448223 3.938342 2.173457 3.447131 1.094477 2.182341 6.202028 9.840315 9.751048 12.490698 7.469030 12.461291 6.366466 6.650797 8.040734 8.802317 8.825503 2.531555 4.340602 0.000000 13.831264 9.473066 7.500861 4.641578 12.065496 11.582804 7.698337 6.076686 5.348978 10.682920 10.335409 8.492175 9.869025 9.058445 8.041251 12.613730 7.501685 8.251741 8.034696 9.471069 3.924543 3.437407 3.431210 2.167497 2.181671 1.095556 4.920380 10.348680 8.968299 12.710634 7.023193 11.852659 6.691369 8.112034 9.585795 10.056318 9.997638 4.353929 2.481921 2.514386 0.000000 9.841990 7.847552 6.818333 2.136582 8.506552 7.458112 5.515882 6.027589 4.749991 7.190923 6.402777 5.543719 6.862636 5.008458 4.465731 8.696520 6.873526 6.705653 7.392849 8.861084 4.164584 2.808293 5.192134 2.876597 5.226594 4.231549 1.106536 7.715930 4.585969 9.357511 3.436945 7.522113 4.703800 7.820061 9.481120 9.110899 9.270233 6.191375 2.331796 6.251457 4.731749 0.000000 10.577270 7.982832 6.041051 2.133170 9.117065 8.216356 5.682502 5.918954 4.640958 7.767390 7.095075 5.930281 7.300003 5.718830 5.010672 9.405455 6.732637 6.778782 6.872868 8.330883 4.066077 2.746517 5.082365 2.838124 5.131925 4.168253 1.105868 8.073269 5.403091 9.922451 3.950666 8.340724 4.773363 7.759643 8.965762 8.755163 8.561979 6.068585 2.359939 6.152291 4.686382 1.813135 0.000000 8.800520 7.074763 5.959859 2.050289 7.448505 6.430162 4.716961 5.844530 4.564329 6.142060 5.355178 4.589225 5.863035 3.973907 3.458299 7.647069 6.359760 5.993998 6.614740 7.991929 4.456075 3.323445 5.740337 3.940656 6.113196 5.345246 1.099787 6.751832 3.615055 8.302982 2.491990 6.540648 4.026909 7.403736 8.765277 8.204140 8.253396 6.611531 3.639643 7.197191 6.017006 1.805489 1.802210 0.000000 0.2834397 0.1004697 0.0790435 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= 285 285 286 286 287 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15567 LenP2D= 47749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.26D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 287 288 289 289 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1268.57164263839 -1268.59835130705 -0.026708668667 -1267.07658919950 1.521762107553 -1268.84999179981 -1.773402600306 -1268.95471295574 -0.104721155933 -1268.84816186057 0.106551095167 -1269.08465639870 -0.236494538125 -1269.10428970473 -0.019633306032 -1269.10582972854 -0.001540023809 -1269.10616584140 -0.000336112860 -1269.10621149612 -0.000045654719 -1269.10623242483 -0.000020928707 -1269.10625949315 -0.000027068323 -1269.10628233948 -0.000022846328 -1269.10606677531 0.000215564168 -1269.10607563559 -0.000008860280 -1269.10607080408 0.000004831506 -1269.10607749159 -0.000006687508 -1269.10607774460 -0.000000253015 -1269.10607775354 -0.000000008933 -1269.10607775392 -0.000000000380 -1269.10607775400 -0.000000000088 -1269.10607775401 -0.000000000004 -1269.10607775 23 1.265113006516e+03 -7.672569419573e+03 2.783598433509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 983040000 MDV= 982849827 LenX= 982849827 LenY= 982756970 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. -3.41288339e-01 8.55747468e-01 -2.82893096e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 7 7 7 6 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 1 0.041434319 0.006690226 0.023462235 0.021903288 -0.012351964 0.040927228 -0.027473864 0.002033908 0.017845582 0.026751147 -0.013488217 0.025929165 0.000893435 0.009562614 -0.016487272 -0.007424156 -0.010099022 0.011876595 -0.017368870 -0.011522451 -0.000775253 0.004254792 -0.031957756 0.030794042 0.003013467 0.020851697 -0.037211363 -0.000288057 -0.008536216 0.014652343 0.019770085 0.016362578 -0.012199646 -0.000938767 -0.000641428 0.003754818 0.006848854 -0.003861508 0.011742878 -0.009042092 0.001350646 -0.010132851 -0.008730845 0.000412801 -0.007201977 -0.016736430 -0.002494723 -0.010092294 -0.006496063 -0.007406317 -0.004257610 0.000509990 0.011959218 -0.040990733 0.019508746 -0.015716352 -0.001840658 -0.003072099 -0.001389151 -0.001728436 -0.014738598 0.013282353 -0.005032589 -0.013114215 0.012733059 -0.000264204 -0.010228841 -0.005145751 -0.005119944 -0.004287089 0.009722776 0.003927393 -0.010600188 -0.000862271 -0.002687833 -0.006572175 0.008166279 0.004986096 0.010198551 0.007451929 -0.008732026 -0.011267364 -0.005810624 0.001998867 0.001942986 0.003912110 -0.005460153 0.005965164 0.000459769 0.004589451 -0.004654109 -0.000080244 -0.004064930 0.006911975 0.001348808 0.003452088 -0.006833613 0.000569449 -0.001993845 0.001635385 0.003191750 -0.009440722 0.005055508 -0.001651886 -0.009014856 0.008734347 0.000668651 0.000294282 -0.002276336 -0.003194461 0.002637558 0.000516676 -0.005596704 -0.002731567 0.005352026 0.002653042 0.003177673 -0.005926466 -0.001284407 -0.000986247 -0.003784028 0.004385440 0.002618431 -0.000517515 -0.002038211 -0.010278098 -0.002899534 0.008967744 -0.003485114 0.004070574 -0.001607184 0.003543498 0.041434319 0.012136973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1269.17200274340 -1269.17203694238 -0.000034198988 -1269.17203570783 0.000001234557 -1269.17203717651 -0.000001468679 -1269.17203724003 -0.000000063519 -1269.17203725846 -0.000000018440 -1269.17203726164 -0.000000003177 -1269.17203726180 -0.000000000158 -1269.17203726175 0.000000000047 -1269.17203726 9 1.263320608748e+03 -7.621142670325e+03 2.759304413165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 983040000 MDV= 982849827 LenX= 982849827 LenY= 982756970 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820021 -18.779250 -18.746447 -18.734839 -14.061666 -14.055431 -14.047054 -14.045545 -14.032812 -10.029732 -10.013808 -10.013288 -9.994260 -9.972126 -9.957118 -9.956896 -9.956004 -9.955597 -9.954616 -9.934067 -9.930297 -9.926041 -9.923655 -9.919915 -9.909613 -9.908813 -9.908418 -0.996625 -0.981247 -0.972359 -0.961163 -0.951938 -0.907242 -0.861617 -0.833173 -0.804511 -0.774057 -0.756773 -0.713016 -0.702270 -0.687162 -0.683438 -0.674628 -0.653574 -0.617749 -0.608635 -0.587120 -0.573623 -0.562585 -0.545107 -0.525388 -0.511950 -0.505948 -0.493604 -0.488729 -0.475560 -0.461153 -0.453766 -0.440864 -0.435985 -0.435271 -0.432116 -0.417469 -0.416836 -0.408381 -0.407036 -0.402237 -0.396500 -0.394620 -0.383483 -0.375648 -0.372896 -0.366502 -0.362234 -0.357176 -0.355471 -0.353842 -0.338100 -0.334787 -0.333662 -0.326956 -0.325382 -0.322958 -0.305181 -0.299718 -0.295275 -0.286880 -0.247133 -0.240151 -0.230143 -0.222829 -0.220414 -0.209928 -0.208751 -0.195233 -0.176926 -0.124109 -0.085518 -0.049071 -0.047139 -0.037044 -0.032474 0.005807 0.015081 0.015284 0.048941 0.059868 0.078300 0.079253 0.083577 0.091905 0.094028 0.103776 0.108999 0.113759 0.119116 0.122112 0.126997 0.127936 0.131001 0.139107 0.140535 0.145403 0.147401 0.149481 0.154817 0.157866 0.166166 0.171975 0.177011 0.186416 0.189210 0.196147 0.201536 0.210801 0.213789 0.220145 0.222639 0.233342 0.235375 0.247600 0.249275 0.255561 0.256412 0.261941 0.265227 0.267311 0.273063 0.283701 0.288016 0.290574 0.298325 0.300082 0.303794 0.311987 0.315226 0.318740 0.321946 0.326322 0.327960 0.332329 0.338729 0.342012 0.348336 0.349743 0.362020 0.363674 0.372409 0.375723 0.382082 0.383542 0.385734 0.387951 0.390047 0.394229 0.398567 0.401324 0.402966 0.411716 0.415971 0.419930 0.426943 0.429269 0.431986 0.434842 0.471982 0.478943 0.480049 0.485090 0.486740 0.495194 0.498797 0.505662 0.513215 0.526851 0.536343 0.551500 0.568466 0.569671 0.574192 0.583057 0.592569 0.596808 0.601220 0.603747 0.613518 0.618055 0.619467 0.635540 0.644635 0.648731 0.653129 0.674361 0.696259 0.707551 0.739135 0.742430 0.755874 0.765880 0.766868 0.783474 0.785874 0.789633 0.796647 0.801870 0.818236 0.841219 0.853153 0.860520 0.867502 0.880138 0.896110 0.908227 0.914332 0.923618 0.934536 0.958209 0.960901 0.972439 0.979801 0.985577 0.988079 1.012065 1.028929 1.035330 1.041096 1.048254 1.061772 1.072157 1.079406 1.102699 1.111245 1.120993 1.127378 1.142603 1.155830 1.174188 1.175797 1.222535 1.224635 1.264761 1.278388 1.305310 1.337779 1.347970 1.379512 1.401968 1.438817 1.451899 1.478206 1.491850 1.506027 1.517798 1.645482 1.656172 1.739053 1.784351 22.244598 22.284713 22.375153 22.422943 22.494622 22.512012 22.524748 22.556797 22.558124 22.586480 22.600068 22.630934 22.638796 22.642712 22.655781 22.720743 22.752041 22.782047 31.440600 31.464660 31.526892 31.536522 31.548252 41.508879 41.538907 41.544448 41.563431 29.116232 29.116688 29.117316 29.117959 22.044781 22.046765 22.044373 22.044273 22.043184 15.958718 15.956786 15.957209 15.956228 15.958106 15.954057 15.954147 15.953906 15.954108 15.957083 15.955859 15.954525 15.954410 15.955665 15.955369 15.954441 15.954472 15.953680 2.521933 2.496251 2.140441 2.343609 2.399792 2.309993 2.113436 2.069256 1.617627 1.641058 1.702478 1.660533 1.672013 1.671223 1.724747 1.715907 1.667100 1.722720 1.487843 1.761378 1.616642 1.553019 1.636859 1.671448 1.572577 1.454792 1.438251 1.647162 1.644650 1.653352 1.449262 1.345640 1.319117 1.341534 1.474760 1.326009 1.230640 1.462000 1.381385 1.330786 1.487640 1.466805 1.283731 1.397426 1.690592 1.646186 1.841271 1.604410 2.341950 1.535636 1.676364 1.480802 1.504501 1.533231 1.724524 1.567003 1.858800 1.688725 1.505382 1.671898 1.390335 1.743570 2.256290 1.927291 2.392730 2.040766 1.587610 2.121057 1.814215 1.932509 2.067573 1.610143 1.796750 1.732051 1.709953 2.097955 2.216634 1.952670 1.472454 1.189055 1.538019 1.363759 1.415130 1.886542 1.449155 1.594588 1.795157 1.380017 1.449207 1.492168 1.413204 1.265431 1.715270 1.751854 1.273918 1.681561 1.366279 1.352172 1.448423 1.551888 1.897133 1.806360 1.910969 1.688319 1.652326 1.529060 2.071191 1.399345 1.486638 1.861167 1.320913 1.345665 1.358044 1.570958 1.608903 1.349568 2.026508 1.875000 1.354231 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13252 0.85921 0.97481 0.84263 1.01465 1.28076 1.08721 0.21843 0.43210 0.39947 1.13251 0.85919 0.97090 0.86430 1.19511 1.13103 1.05186 0.35003 0.32110 0.39316 1.13257 0.85909 0.98356 0.85290 0.97235 1.20474 1.18168 0.33178 0.32980 0.31233 1.13232 0.85936 0.94355 0.90866 1.10017 1.09756 1.23275 0.31432 0.27337 0.40640 1.15910 0.83115 0.82118 0.74470 0.96300 0.99681 1.17151 0.08829 0.20829 0.46748 1.15910 0.83115 0.82130 0.74056 0.96507 0.99376 1.17261 0.09040 0.19359 0.46913 1.15915 0.83102 0.82487 0.76740 1.00691 1.00122 1.11310 0.18980 0.10782 0.43655 1.16001 0.83003 0.90281 0.88056 1.04809 0.88437 0.88361 0.24120 -0.05654 0.25122 1.15986 0.83007 0.89131 0.84979 1.08179 0.90695 0.88136 0.33679 -0.03872 0.26471 1.17430 0.81399 0.75924 0.33631 0.85840 0.90764 0.83642 -0.09590 -0.09081 0.20203 1.17428 0.81406 0.75874 0.32613 0.84262 0.91476 0.85172 -0.09997 -0.01537 0.19805 1.17436 0.81411 0.76258 0.31704 0.83542 0.91791 0.82394 -0.17692 -0.19218 0.19389 1.17426 0.81408 0.74037 0.57351 0.88372 0.96056 0.80919 0.08582 0.20739 0.24491 1.17432 0.81416 0.74440 0.52198 0.89976 0.93178 0.80340 -0.00546 0.16515 0.25653 1.17432 0.81405 0.74487 0.57846 0.93389 0.89785 0.79781 0.16116 0.10580 0.25733 1.17444 0.81433 0.78444 0.14565 0.87419 0.82531 0.80333 0.06708 0.24281 0.16680 1.17434 0.81384 0.73222 0.69406 0.83842 0.89437 0.88735 0.11021 0.12932 0.14651 1.17451 0.81409 0.78319 0.28983 0.87907 0.84688 0.76333 0.02995 0.12205 0.16853 1.17474 0.81383 0.80084 0.34150 0.67264 0.89165 0.85425 0.14524 0.04916 0.03872 1.17418 0.81430 0.72711 0.71836 0.93527 0.85754 0.95157 0.21099 0.13601 0.24293 1.17432 0.81399 0.76391 0.35252 0.87984 0.86537 0.85617 0.03710 -0.02722 0.18275 1.17447 0.81390 0.77835 0.31510 0.78114 0.94970 0.79377 0.03094 -0.03706 0.15144 1.17439 0.81406 0.75730 0.54420 0.87973 0.96170 0.76944 0.05766 0.13342 0.19472 1.17431 0.81415 0.74864 0.52344 0.89222 0.92370 0.82511 0.04153 0.13802 0.23829 1.17438 0.81416 0.75270 0.53549 0.91485 0.90070 0.79996 0.14418 -0.03764 0.22498 1.17444 0.81410 0.75817 0.54764 0.89669 0.92824 0.76844 0.09440 0.05897 0.18805 1.17435 0.81430 0.74839 0.69548 0.96662 0.73874 0.92913 0.22181 0.07861 0.17114 0.50238 0.18626 0.51431 0.25717 0.48642 0.18001 0.51359 0.22817 0.48783 0.18704 0.45537 0.12614 0.50831 0.21386 0.50100 0.25330 0.49894 0.21403 0.50520 0.24271 0.50896 0.20924 0.51525 0.23664 0.51442 0.24964 0.51499 0.25248 0.51139 0.26172 0.51078 0.25233 0.51263 0.24051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N N C 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 H -0.241762 -0.269197 -0.160811 -0.268452 -0.451486 -0.436677 -0.437850 -0.025373 -0.163911 0.298385 0.234989 0.529849 -0.493805 -0.305995 -0.465552 0.101609 -0.420651 0.128567 0.217410 -0.768257 0.101246 0.248242 -0.286606 -0.319429 -0.223764 -0.229133 -0.538572 0.311360 0.228517 0.333575 0.258235 0.325129 0.418491 0.277828 0.245703 0.287031 0.252097 0.281794 0.248116 0.235948 0.232530 0.226890 0.236884 0.246857 0.00000 -2.40290511e+00 1.77569077e+00 7.30914615e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1076 4.5134 0.1858 7.5965 -184.5584 -119.5042 -163.8744 -2.6365 11.5380 1.6259 -28.5794 36.4748 -7.8954 -2.6365 11.5380 1.6259 -550.6583 82.0994 116.9154 -36.9135 57.9445 26.2788 -13.1896 12.2262 69.8308 6.0385 -15604.1893 -3690.2637 -819.5932 70.9659 556.0996 370.7299 114.1377 -29.8527 206.3685 -2184.7975 -2223.1755 -843.7558 87.3751 -24.2395 86.9534 0 -1269.1720373 9.593E-9 3.757E-5 -21.2480754,27.1181128,-5.8700374,-1.9601552,8.5782098,1.2087896 C01 [X(C18H17N5O4)] -2.4029051 1.7756908 0.0730915 @ -0.000003233 0.000002729 0.000016787 -0.000054224 0.000003527 0.000006412 -0.000018667 0.000057967 0.000036632 0.000009013 -0.000005379 0.000022455 -0.000000285 -0.000005323 0.000015012 0.000001595 0.000015133 0.000019391 0.000013630 0.000045739 0.000045917 -0.000001433 -0.000061570 -0.000121848 0.000075247 -0.000008190 0.000056449 -0.000018295 -0.000002240 0.000010360 0.000007905 0.000010251 -0.000020080 -0.000038430 0.000000710 0.000039206 0.000019459 -0.000005503 -0.000037706 0.000023159 -0.000000210 -0.000009590 -0.000012675 -0.000008910 0.000025787 0.000016212 0.000003527 -0.000052358 0.000094098 0.000120850 0.000186475 -0.000068973 -0.000110549 -0.000100893 0.000005884 -0.000125237 -0.000050218 0.000002915 0.000044208 0.000008299 -0.000069391 0.000004075 -0.000023800 0.000032850 -0.000054400 -0.000025049 -0.000037670 0.000031097 0.000008797 -0.000020092 0.000022203 -0.000021416 0.000017355 -0.000041176 0.000008563 0.000003536 0.000029569 0.000019790 -0.000021295 0.000029342 -0.000044370 0.000011237 0.000001484 0.000010657 0.000003131 0.000002610 0.000007462 -0.000001657 0.000001876 0.000004225 -0.000001370 -0.000027397 -0.000029383 -0.000000128 -0.000001064 0.000004546 0.000007850 0.000041375 -0.000022231 0.000010565 0.000011972 -0.000002965 0.000005283 -0.000003427 0.000004268 0.000008808 -0.000012664 -0.000014636 0.000001027 0.000007893 -0.000013761 0.000005803 0.000003112 0.000004030 -0.000016034 0.000002822 -0.000004596 0.000007648 -0.000012435 -0.000006428 0.000009740 0.000006855 0.000004581 0.000000970 0.000001527 -0.000011896 0.000009887 -0.000009011 0.000028227 -0.000020954 -0.000007764 0.000018894 350.2236999999997 AuxInfo=1/0/N:20,27,25,26,23,24,15,14,13,19,12,11,21,10,22,17,18,16,7,6,5,9,8,3,2,1,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,23.2,24.1,25.1,26.1/rA:44O1O1O1ONNNN2N2C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s6s10;s7;s10s12;s11;s12s14;s1s5s6;s8;s2s7s17;s3s17;s19;s9;s4s21;s21;s22;s23;s24s25;s4;s13;s14;s5;s15;s6;s7;s17;s20;s20;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000174265 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H17N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.2236999999997 0 1 AuxInfo=1/0/N:20,27,25,26,23,24,15,14,13,19,12,11,21,10,22,17,18,16,7,6,5,9,8,3,2,1,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,23.2,24.1,25.1,26.1/rA:44O1O1O1ONNNN2N2C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s6s10;s7;s10s12;s11;s12s14;s1s5s6;s8;s2s7s17;s3s17;s19;s9;s4s21;s21;s22;s23;s24s25;s4;s13;s14;s5;s15;s6;s7;s17;s20;s20;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23179.inp" -scrdir="/scratch/" chk=000174265-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174265 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 16 16 16 16 14 14 14 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000060 0.065420 0.019800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.843895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2329.3456146988 304 716 304 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2236999999997 AuxInfo=1/0/N:20,27,25,26,23,24,15,14,13,19,12,11,21,10,22,17,18,16,7,6,5,9,8,3,2,1,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,23.2,24.1,25.1,26.1/rA:44O1O1O1ONNNN2N2C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s6s10;s7;s10s12;s11;s12s14;s1s5s6;s8;s2s7s17;s3s17;s19;s9;s4s21;s21;s22;s23;s24s25;s4;s13;s14;s5;s15;s6;s7;s17;s20;s20;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.522997 0.000000 10.292672 4.136448 0.000000 9.483517 6.042730 4.719304 0.000000 2.405553 5.119050 8.046292 7.733048 0.000000 2.404380 6.525582 8.688121 7.223024 2.233206 0.000000 7.288397 2.367736 3.545081 3.774426 5.033520 5.611525 0.000000 10.217381 3.722594 2.850152 4.013130 7.926272 8.527800 2.994423 0.000000 9.802736 4.195593 2.987825 2.709832 7.631028 7.903659 2.662589 1.304511 0.000000 3.552237 4.272558 6.866707 6.332451 1.407004 2.275950 3.736773 6.676938 6.287056 0.000000 3.550597 5.360420 7.350229 5.934391 2.272686 1.407717 4.230696 7.135501 6.498994 1.429273 0.000000 5.933537 3.010031 4.753347 4.221925 3.776522 4.189726 1.421898 4.374932 3.889062 2.408557 2.811458 0.000000 4.889258 2.912119 5.629407 5.642169 2.557904 3.617876 2.494357 5.381115 5.127162 1.401974 2.480048 1.423969 0.000000 4.900472 5.429883 6.726868 4.648907 3.607426 2.577316 3.735557 6.433966 5.604120 2.460810 1.404860 2.473336 2.892164 0.000000 5.932389 4.408196 5.418919 3.584931 4.172823 3.786830 2.421764 5.033467 4.208643 2.792426 2.414070 1.424893 2.479295 1.412338 0.000000 1.257691 6.453368 9.107510 8.249887 1.416596 1.417337 6.057702 8.996375 8.552994 2.333834 2.332604 4.687959 3.708070 3.715856 4.685668 0.000000 9.463223 2.443910 2.471332 4.819159 7.093778 8.009231 2.478296 1.473073 2.325241 5.958777 6.659926 3.859462 4.578206 6.208151 4.859582 8.284380 0.000000 7.903077 1.273611 3.266097 4.823482 5.527433 6.535151 1.371662 2.649762 2.948897 4.421286 5.227343 2.507662 3.028364 4.966270 3.736024 6.735691 1.568554 0.000000 9.964155 3.166391 1.249627 5.269229 7.624407 8.541548 3.229690 2.502679 3.082911 6.526519 7.216927 4.512659 5.188878 6.767237 5.453240 8.804678 1.581156 2.493460 0.000000 10.278292 3.328524 2.451604 6.751554 7.932847 9.160449 4.252524 3.780426 4.543709 7.032813 7.930300 5.375131 5.707136 7.709575 6.496486 9.207324 2.598022 3.230281 1.514531 0.000000 10.791083 5.583388 4.002265 2.410538 8.734614 8.749323 3.939599 2.315651 1.426245 7.359508 7.370672 4.995342 6.314525 6.307689 4.998704 9.538404 3.640521 4.349372 4.306304 5.775230 0.000000 10.635790 6.413686 4.792327 1.395822 8.778377 8.429699 4.391023 3.605842 2.436713 7.376770 7.111708 5.133427 6.539258 5.880892 4.732660 9.392888 4.759855 5.156924 5.302166 6.813000 1.433078 0.000000 12.059011 6.410628 4.717485 3.713873 9.959673 10.068878 5.115740 2.783397 2.508851 8.612629 8.693548 6.259432 7.509989 7.664829 6.358115 10.813793 4.250875 5.260879 4.928515 6.277892 1.420418 2.464699 0.000000 11.782659 7.794259 5.994804 2.480208 10.034483 9.514324 5.794854 4.777476 3.740436 8.640743 8.255596 6.475007 7.879537 6.961368 5.941119 10.558434 6.051589 6.543717 6.569206 8.072928 2.463078 1.418174 2.830515 0.000000 13.068535 7.781615 5.930881 4.238026 11.069903 10.980704 6.351822 4.186878 3.782771 9.704919 9.639906 7.388729 8.690257 8.511177 7.291978 11.827439 5.653066 6.616547 6.265828 7.620695 2.455778 2.843883 1.404873 2.457667 0.000000 12.936142 8.383860 6.475588 3.750864 11.097760 10.724486 6.630364 5.000853 4.253667 9.711263 9.439087 7.474394 8.846184 8.196674 7.106947 11.705616 6.415632 7.159963 6.972149 8.418245 2.828994 2.449419 2.437704 1.410331 1.416683 0.000000 9.657171 7.271597 5.897006 1.470012 8.192935 7.290916 4.924715 5.478973 4.174653 6.841950 6.154059 5.052698 6.413540 4.766007 4.064294 8.478078 6.231990 6.102626 6.567604 8.024080 3.751561 2.452637 4.915638 2.869216 5.133012 4.278585 0.000000 5.331788 2.193643 5.542634 6.310511 2.926886 4.470770 2.745298 5.324858 5.334964 2.196645 3.482871 2.185392 1.091583 3.983545 3.464873 4.270156 4.298167 2.746560 4.895095 5.159134 6.630003 7.064906 7.713515 8.440514 8.978674 9.294084 7.227036 0.000000 5.339030 6.462242 7.394536 4.692815 4.457875 2.934841 4.604335 7.096781 6.132719 3.462554 2.186028 3.465139 3.986783 1.094657 2.182944 4.272667 7.034252 5.902584 7.565356 8.597368 6.633070 5.978299 7.990819 6.894262 8.687137 8.197239 4.475513 5.078094 0.000000 2.731043 5.048599 8.288051 8.443125 1.017240 3.207125 5.422724 8.201078 8.058626 2.174022 3.261952 4.320020 2.948268 4.549922 4.953468 2.135256 7.236432 5.678045 7.745147 7.867927 9.241656 9.417605 10.407934 10.714020 11.581166 11.714227 9.010248 2.939719 5.446415 0.000000 6.962056 4.882503 5.133535 2.522693 5.266758 4.727861 2.601050 4.657714 3.627582 3.886817 3.414291 2.171475 3.456404 2.179588 1.094891 5.727843 4.780231 3.967741 5.348046 6.572590 4.190277 3.736139 5.578244 4.898234 6.405732 6.113865 2.990598 4.348452 2.520221 6.044006 0.000000 2.725031 7.475798 9.416117 7.562946 3.205737 1.016936 6.391453 9.255744 8.535355 3.265942 2.178149 4.979147 4.565698 2.984262 4.343580 2.133367 8.834720 7.403841 9.355775 10.042934 9.271022 8.810874 10.604591 9.798472 11.426360 11.054565 7.439219 5.462051 2.967169 4.140567 5.155388 0.000000 8.066940 3.232627 3.217263 2.814523 5.907595 6.197751 1.053193 2.488157 1.781331 4.549978 4.790445 2.141560 3.432277 4.006329 2.595347 6.816169 2.483950 2.030371 3.185569 4.478332 2.965845 3.360762 4.226868 4.773249 5.409515 5.624936 4.073059 3.789680 4.687216 6.380485 2.311375 6.875092 0.000000 9.906184 2.517388 3.286761 5.805784 7.510960 8.637043 3.319752 2.081963 3.210385 6.495169 7.336470 4.603402 5.099756 7.016064 5.717077 8.776511 1.101481 2.144248 2.185452 2.628443 4.388855 5.624387 4.735735 6.844445 6.128484 7.049837 7.242384 4.624154 7.892447 7.526277 5.725313 9.508518 3.474983 0.000000 11.187796 3.946116 3.088497 7.350931 8.815527 10.099380 5.020665 3.949242 4.929620 7.929672 8.855591 6.228184 6.570005 8.617799 7.361795 10.122870 2.949840 3.889549 2.152631 1.107285 6.040741 7.218677 6.299132 8.395756 7.614809 8.562201 8.687760 5.964197 9.504147 8.705477 7.385630 10.993935 5.175628 2.629942 0.000000 9.503826 2.574218 3.225775 7.058071 7.155720 8.573162 4.031077 4.128405 4.889169 6.376670 7.411431 4.988906 5.069285 7.369405 6.248480 8.483125 2.725399 2.876558 2.156860 1.105580 6.227597 7.236611 6.819703 8.561693 8.204695 8.978901 8.325368 4.373169 8.334224 6.993972 6.500563 9.502343 4.506254 2.603461 1.779510 0.000000 10.578519 4.136614 2.620990 7.185059 8.308997 9.492589 4.887655 4.625206 5.225090 7.450875 8.306635 5.900852 6.207934 8.094599 6.942657 9.537904 3.538463 4.043629 2.161996 1.100626 6.406746 7.330427 6.957726 8.568483 8.246257 8.967082 8.352572 5.705816 8.947428 8.246104 7.013876 10.349578 5.083576 3.708364 1.799194 1.816020 0.000000 12.309190 6.113452 4.575607 4.566955 10.112939 10.453111 5.219514 2.456393 2.725828 8.816307 9.066720 6.480254 7.615485 8.158722 6.804700 11.075603 3.861951 5.075315 4.578171 5.775068 2.157704 3.441980 1.094182 3.924237 2.187263 3.442503 5.867419 7.664064 8.603366 10.461678 6.150578 11.067796 4.467737 4.125158 5.631634 6.324886 6.526135 0.000000 11.876702 8.537624 6.759151 2.756553 10.294026 9.539761 6.399373 5.748449 4.621926 8.915910 8.361772 6.894802 8.299924 7.004698 6.152697 10.681507 6.945695 7.292390 7.410563 8.923765 3.460301 2.187538 3.923599 1.093243 3.441772 2.167494 2.545519 8.966157 6.767231 11.045689 5.073399 9.712980 5.399516 7.792880 9.320471 9.391284 9.360113 5.017430 0.000000 14.048879 8.510569 6.651074 5.332433 12.018361 11.999798 7.267726 4.861669 4.677370 10.671031 10.657732 8.356327 9.618291 9.557825 8.328445 12.812271 6.318021 7.401152 6.923175 8.183017 3.448223 3.938342 2.173457 3.447131 1.094478 2.182341 6.202028 9.840315 9.751049 12.490699 7.469031 12.461291 6.366466 6.650797 8.040734 8.802317 8.825503 2.531555 4.340602 0.000000 13.831265 9.473066 7.500861 4.641578 12.065496 11.582805 7.698336 6.076686 5.348978 10.682920 10.335409 8.492176 9.869026 9.058445 8.041252 12.613730 7.501685 8.251741 8.034697 9.471070 3.924543 3.437407 3.431211 2.167498 2.181671 1.095557 4.920380 10.348681 8.968300 12.710634 7.023193 11.852659 6.691369 8.112034 9.585795 10.056319 9.997638 4.353928 2.481922 2.514386 0.000000 9.841991 7.847551 6.818333 2.136581 8.506551 7.458112 5.515882 6.027588 4.749991 7.190922 6.402777 5.543719 6.862637 5.008458 4.465732 8.696520 6.873525 6.705653 7.392849 8.861085 4.164583 2.808292 5.192134 2.876597 5.226594 4.231549 1.106536 7.715930 4.585969 9.357511 3.436945 7.522113 4.703799 7.820061 9.481120 9.110899 9.270233 6.191374 2.331795 6.251457 4.731749 0.000000 10.577270 7.982831 6.041050 2.133170 9.117065 8.216355 5.682502 5.918954 4.640957 7.767389 7.095075 5.930281 7.300003 5.718830 5.010672 9.405455 6.732637 6.778782 6.872867 8.330883 4.066077 2.746517 5.082365 2.838125 5.131925 4.168253 1.105868 8.073270 5.403091 9.922450 3.950666 8.340723 4.773362 7.759643 8.965761 8.755163 8.561979 6.068585 2.359939 6.152291 4.686383 1.813136 0.000000 8.800520 7.074763 5.959858 2.050289 7.448504 6.430162 4.716961 5.844530 4.564328 6.142059 5.355178 4.589225 5.863036 3.973907 3.458299 7.647069 6.359759 5.993998 6.614740 7.991929 4.456075 3.323445 5.740337 3.940656 6.113196 5.345246 1.099787 6.751832 3.615055 8.302982 2.491990 6.540648 4.026909 7.403735 8.765277 8.204140 8.253396 6.611530 3.639642 7.197191 6.017007 1.805490 1.802210 0.000000 C18H17N5O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2236999999997 AuxInfo=1/0/N:20,27,25,26,23,24,15,14,13,19,12,11,21,10,22,17,18,16,7,6,5,9,8,3,2,1,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,23.2,24.1,25.1,26.1/rA:44O1O1O1ONNNN2N2C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s6s10;s7;s10s12;s11;s12s14;s1s5s6;s8;s2s7s17;s3s17;s19;s9;s4s21;s21;s22;s23;s24s25;s4;s13;s14;s5;s15;s6;s7;s17;s20;s20;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834397 0.1004697 0.0790435 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= 19306 NPrTT= 100299 LenC2= 15567 LenP2D= 47749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.26D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 287 287 288 289 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1268.66681628410 -1268.66149922973 0.005317054373 -1266.67576165071 1.985737579017 -1268.76569608522 -2.089934434510 -1268.98532287521 -0.219626789988 -1268.97946651342 0.005856361788 -1269.10302930423 -0.123562790815 -1269.16989490129 -0.066865597058 -1269.17032878996 -0.000433888668 -1269.17188103193 -0.001552241971 -1269.17200086324 -0.000119831310 -1269.17200696010 -0.000006096859 -1269.17200856500 -0.000001604904 -1269.17199173055 0.000016834449 -1269.17201939675 -0.000027666199 -1269.17202199607 -0.000002599316 -1269.17202329025 -0.000001294184 -1269.17202343974 -0.000000149487 -1269.17202344509 -0.000000005345 -1269.17202344577 -0.000000000683 -1269.17202344582 -0.000000000052 -1269.17202344586 -0.000000000040 -1269.17202345 22 1.263320677389e+03 -7.621142919212e+03 2.759304603678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.04D+03 1.82D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 3.60D+02 2.94D+00. 132 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.24D+00 1.11D-01. 132 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.11D-03 3.34D-03. 111 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.96D-07 3.37D-05. 21 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.50D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 5.51D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 663 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.463 -15.516 314.362 -14.509 -17.931 141.543 704.041 -55.197 684.859 -17.812 -92.941 269.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6907.300S 2017-09-23T04:38:53.000+02:00 -18.82002 -18.77925 -18.74645 -18.73484 -14.06167 -14.05542 -14.04705 -14.04555 -14.03282 -10.02973 -10.01381 -10.01329 -9.99427 -9.97212 -9.95711 -9.95690 -9.95601 -9.95559 -9.95460 -9.93407 -9.93031 -9.92605 -9.92366 -9.91990 -9.90960 -9.90882 -9.90840 -0.99662 -0.98125 -0.97236 -0.96116 -0.95194 -0.90724 -0.86162 -0.83317 -0.80451 -0.77405 -0.75677 -0.71302 -0.70227 -0.68716 -0.68344 -0.67463 -0.65357 -0.61775 -0.60863 -0.58712 -0.57362 -0.56259 -0.54511 -0.52539 -0.51195 -0.50595 -0.49360 -0.48873 -0.47556 -0.46115 -0.45377 -0.44086 -0.43598 -0.43527 -0.43211 -0.41747 -0.41684 -0.40838 -0.40704 -0.40223 -0.39650 -0.39462 -0.38349 -0.37565 -0.37290 -0.36650 -0.36223 -0.35718 -0.35547 -0.35384 -0.33810 -0.33478 -0.33366 -0.32695 -0.32538 -0.32295 -0.30518 -0.29972 -0.29527 -0.28688 -0.24713 -0.24015 -0.23014 -0.22283 -0.22041 -0.20993 -0.20875 -0.19523 -0.17692 -0.12411 -0.08552 -0.04907 -0.04714 -0.03704 -0.03248 0.00581 0.01509 0.01529 0.04894 0.05988 0.07829 0.07926 0.08358 0.09190 0.09403 0.10378 0.10900 0.11376 0.11911 0.12212 0.12701 0.12794 0.13100 0.13910 0.14053 0.14540 0.14741 0.14950 0.15481 0.15785 0.16617 0.17197 0.17700 0.18642 0.18921 0.19613 0.20153 0.21082 0.21377 0.22013 0.22263 0.23333 0.23535 0.24757 0.24926 0.25561 0.25642 0.26194 0.26516 0.26726 0.27304 0.28368 0.28800 0.29059 0.29832 0.30007 0.30378 0.31200 0.31522 0.31874 0.32193 0.32632 0.32796 0.33232 0.33873 0.34202 0.34832 0.34976 0.36205 0.36368 0.37241 0.37568 0.38206 0.38353 0.38572 0.38792 0.39003 0.39423 0.39854 0.40129 0.40303 0.41172 0.41596 0.41997 0.42694 0.42928 0.43200 0.43485 0.47197 0.47891 0.48000 0.48509 0.48671 0.49519 0.49877 0.50567 0.51321 0.52683 0.53636 0.55149 0.56847 0.56969 0.57420 0.58308 0.59259 0.59681 0.60121 0.60375 0.61353 0.61808 0.61947 0.63553 0.64460 0.64871 0.65312 0.67439 0.69625 0.70752 0.73913 0.74242 0.75589 0.76589 0.76688 0.78349 0.78589 0.78965 0.79666 0.80188 0.81824 0.84123 0.85315 0.86052 0.86750 0.88016 0.89610 0.90824 0.91435 0.92363 0.93453 0.95822 0.96090 0.97243 0.97979 0.98557 0.98807 1.01207 1.02893 1.03533 1.04110 1.04826 1.06178 1.07215 1.07940 1.10270 1.11125 1.12095 1.12731 1.14259 1.15583 1.17419 1.17578 1.22251 1.22463 1.26475 1.27839 1.30530 1.33778 1.34796 1.37951 1.40198 1.43881 1.45190 1.47822 1.49183 1.50603 1.51776 1.64548 1.65614 1.73902 1.78437 22.24459 22.28472 22.37515 22.42294 22.49462 22.51201 22.52475 22.55680 22.55812 22.58649 22.60006 22.63093 22.63880 22.64270 22.65578 22.72075 22.75204 22.78206 31.44061 31.46466 31.52689 31.53652 31.54825 41.50887 41.53891 41.54445 41.56343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N N C 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 H -0.241785 -0.269182 -0.160815 -0.268468 -0.451533 -0.436577 -0.437894 -0.025333 -0.163814 0.298411 0.234842 0.529922 -0.493780 -0.305993 -0.465515 0.101669 -0.420429 0.128467 0.217397 -0.768244 0.101043 0.248090 -0.286556 -0.319434 -0.223734 -0.229094 -0.538411 0.311282 0.228506 0.333589 0.258180 0.325111 0.418502 0.277803 0.245701 0.287044 0.252096 0.281789 0.248136 0.235945 0.232533 0.226868 0.236850 0.246817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N N C C C C C C C C C C C C C C C C C C -0.241785 -0.269182 -0.160815 -0.268468 -0.117944 -0.111467 -0.019393 -0.025333 -0.163814 0.298411 0.234842 0.529922 -0.182498 -0.077487 -0.207335 0.101669 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