Gaussian 09 GINC-KIMIK2101 CBGUSER 000005642 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 311.0780609999999 0 1 AuxInfo=1/0/N:20,19,17,16,21,14,13,15,18,12,11,5,10,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,21.4/rA:34P4OOOOOOO1O1O1NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s11s13;s2s14;s5s16;s8s11s12;s11;s19;s10s12s20;s13;s14;s15;s16;s17;s17;s4;s19;s5;s12;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2475.inp" -scrdir="/scratch/" chk=000005642.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005642 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 31 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 4 4 5 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 3 6 7 9 15 16 13 14 28 17 30 33 34 18 21 15 18 19 18 21 31 14 15 22 16 23 24 17 25 26 27 20 29 21 32 1.6194 1.6171 1.6171 1.5008 1.4368 1.4364 1.4161 1.4144 0.9722 1.4184 0.9724 0.9809 0.9809 1.2329 1.2273 1.4353 1.4146 1.3899 1.4013 1.3862 1.0162 1.5122 1.5206 1.0969 1.5182 1.0964 1.0967 1.5178 1.0977 1.095 1.0941 1.3347 1.0836 1.4768 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 15 1 14 17 1 1 15 15 18 18 18 21 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 11 11 13 2 2 2 14 14 17 5 5 5 16 16 26 8 8 11 11 11 20 19 19 21 10 10 12 1 1 1 1 1 1 2 3 4 5 6 7 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 9 7 9 9 16 13 28 30 33 34 18 19 19 21 31 31 14 15 22 15 22 22 13 16 23 16 23 23 11 13 24 13 24 24 14 17 25 17 25 25 16 26 27 26 27 27 11 12 12 20 29 29 21 32 32 12 20 20 103.7229 102.9246 114.9732 103.2909 115.3163 114.9794 108.42 118.5053 108.4161 107.1196 118.9343 118.9302 119.9327 119.9337 120.1336 126.7986 116.5054 116.696 110.8728 111.6292 108.5224 101.9914 111.4529 112.309 112.0384 111.192 108.8894 101.2952 111.3559 111.9609 108.969 107.1665 107.68 112.1782 109.5262 111.1711 105.6643 109.757 107.2685 113.3704 111.559 109.0007 108.8526 107.6075 108.8419 110.9335 111.1456 109.3678 123.75 121.1074 115.1426 124.0379 117.4296 118.523 119.2584 121.993 118.7467 124.4834 120.8878 114.6288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 3 7 9 3 6 9 16 16 16 15 15 15 1 1 1 28 28 28 30 30 30 18 18 18 19 19 19 15 15 19 19 15 15 18 18 21 21 31 31 18 18 31 31 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 4 4 4 13 13 13 23 23 23 2 2 2 14 14 14 25 25 25 11 11 29 29 19 19 32 32 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 3 3 3 6 6 6 7 7 7 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 13 13 13 33 33 33 34 34 34 11 13 24 14 17 25 14 15 22 13 16 23 16 26 27 2 13 24 2 13 24 8 12 8 12 20 29 20 29 8 11 8 11 10 20 10 20 4 16 23 4 16 23 4 16 23 2 11 24 2 11 24 2 11 24 2 17 25 2 17 25 2 17 25 5 26 27 5 26 27 5 26 27 21 32 21 32 10 12 10 12 173.1915 65.8035 -59.9879 175.2779 -77.6088 48.6732 -173.6157 78.6682 -47.8283 125.5957 3.9976 -115.6853 20.5374 143.1163 -98.5943 59.9929 172.9722 -62.729 -55.5348 57.0207 -179.1588 -179.9804 -59.6849 58.7349 147.3656 -94.1348 29.8086 -32.6373 85.8622 -150.1944 0.1077 -179.9513 -179.8894 0.0516 179.9475 -1.1936 -0.0554 178.8035 179.9133 -0.0294 -0.057 -179.9997 179.9969 0.006 -0.033 179.9762 -84.9646 156.4449 37.2637 156.0701 37.4797 -81.7015 36.0422 -82.5483 158.2705 -145.0935 95.3474 -27.6737 -26.6656 -146.2248 90.7542 92.7603 -26.7989 -149.8199 -155.7482 84.0119 -39.4986 -36.5501 -156.79 79.6995 82.197 -38.0428 -161.5533 61.6426 -56.5768 -178.4916 179.5301 61.3107 -60.6041 -55.5685 -173.7879 64.2973 0.0299 179.5356 -178.8174 0.6883 -179.9958 -0.0046 0.4824 -179.5264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10589 LenP2D= 33536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.48D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00306 0.00463 0.00519 0.00763 0.00895 0.00978 0.01146 0.01420 0.01560 0.01765 0.01998 0.02116 0.02312 0.02443 0.02835 0.03333 0.03800 0.04250 0.04525 0.04764 0.05270 0.05535 0.05686 0.05786 0.06211 0.06452 0.06509 0.06893 0.07470 0.08238 0.08517 0.10732 0.10863 0.11481 0.12481 0.13506 0.13681 0.14182 0.15263 0.15550 0.15838 0.16040 0.16065 0.16186 0.16476 0.17385 0.18584 0.19904 0.20587 0.21711 0.22357 0.22824 0.23414 0.24315 0.24388 0.25136 0.25764 0.26294 0.28880 0.30313 0.30735 0.31496 0.32928 0.33732 0.33993 0.34110 0.34126 0.34319 0.34411 0.34653 0.35012 0.35644 0.35915 0.37259 0.38615 0.39836 0.41892 0.42679 0.42845 0.43968 0.44585 0.44972 0.46538 0.46721 0.49466 0.49918 0.51365 0.52922 0.54801 0.57024 0.65304 0.72652 0.87291 0.92035 1.32846 RFO step: Lambda=-1.56711653D-07. 1 2 3 0.00095432 0.00000209 0.00000000 0.00000208 0.00000007 0.00000007 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 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 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 3.27834 3.18536 3.31499 2.97510 2.72966 2.85309 2.77953 2.73338 1.89586 2.77562 1.86925 1.94727 1.86968 2.41085 2.37963 2.88847 2.64934 2.64569 2.62157 2.72745 1.93935 2.93029 2.93370 2.09085 2.90581 2.09969 2.08226 2.85906 2.09523 2.09702 2.09750 2.59308 2.06519 2.75991 2.06009 1.82582 1.69562 2.00678 1.79276 2.08481 2.00592 1.87128 2.05221 1.86812 1.91544 2.02423 2.01029 2.06884 2.09503 2.11501 2.22823 2.02475 2.03015 1.92347 1.90882 1.94859 1.83276 1.89825 1.94852 1.97510 1.93701 1.95588 1.79088 1.87387 1.92346 1.89599 1.85975 1.90729 1.96506 1.88923 1.94537 1.78044 1.89892 1.91697 2.02756 1.92203 1.91236 1.85932 1.95069 1.94513 1.91152 1.88374 1.91146 2.14122 2.12876 2.01317 2.13625 1.99367 2.15323 2.10923 2.11131 2.06263 2.09070 2.22846 1.96402 0.94306 -0.89284 -3.01885 0.35431 2.11701 -1.92194 -2.98645 1.43280 -0.85980 1.70782 -0.41351 -2.51759 0.69038 2.84206 -1.34795 1.80746 -2.46940 -0.30411 0.89078 2.89328 -1.23121 -3.11197 -1.02467 1.12059 -3.09371 -1.03818 1.12026 0.14618 2.20171 -1.92303 0.05774 -3.07495 3.09986 -0.03283 3.07313 -0.05999 0.03248 -3.10063 -3.11603 0.01673 0.01385 -3.13658 3.13892 0.00128 0.00907 -3.12857 -1.70523 2.48951 0.46223 2.52404 0.43560 -1.59168 0.43617 -1.65227 2.60363 -2.08845 2.11793 -0.00901 -0.02461 -2.10142 2.05483 2.02941 -0.04740 -2.17434 -2.78804 1.43316 -0.75337 -0.67329 -2.73527 1.36138 1.31801 -0.74397 -2.93050 1.33155 -0.78099 -2.86079 -2.95593 1.21472 -0.86508 -0.76448 -2.87703 1.32636 -0.01253 3.13559 3.11980 -0.01526 -3.14112 -0.00387 -0.00588 3.13138 0.00011 -0.00006 -0.00010 0.00005 -0.00006 0.00001 0.00002 0.00001 0.00007 0.00002 0.00000 0.00014 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00003 -0.00001 0.00005 0.00003 -0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00005 0.00001 -0.00004 0.00002 0.00007 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00018 -0.00030 0.00003 0.00003 0.00006 0.00006 -0.00011 0.00010 0.00015 0.00001 0.00038 -0.00003 0.00014 -0.00004 0.00001 -0.00010 0.00006 -0.00006 0.00006 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00018 0.00037 -0.00022 0.00018 0.00030 -0.00040 -0.00011 0.00004 0.00006 0.00001 -0.00019 0.00014 0.00004 -0.00008 0.00000 -0.00005 0.00001 0.00004 0.00009 0.00006 -0.00004 0.00000 -0.00002 -0.00009 -0.00007 -0.00002 0.00021 -0.00012 0.00002 -0.00004 -0.00004 -0.00003 0.00012 -0.00018 -0.00003 0.00016 -0.00001 -0.00005 -0.00006 0.00015 -0.00006 0.00002 -0.00008 0.00005 -0.00010 0.00004 0.00004 0.00005 -0.00002 -0.00005 0.00007 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00018 0.00016 0.00008 0.00047 0.00031 0.00306 0.00311 0.00286 -0.00031 -0.00006 -0.00031 0.00027 0.00042 0.00038 -0.00037 -0.00028 -0.00038 -0.00010 -0.00031 -0.00023 0.00145 0.00148 0.00150 0.00025 0.00008 0.00015 0.00068 0.00051 0.00058 -0.00009 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-0.00012 -0.00012 -0.00055 -0.00048 -0.00061 -0.00010 -0.00034 -0.00016 0.00251 0.00255 0.00260 0.00008 -0.00002 -0.00006 0.00031 0.00021 0.00016 0.00004 0.00008 -0.00020 -0.00015 -0.00007 -0.00016 0.00015 0.00006 0.00031 0.00026 -0.00008 -0.00013 -0.00032 -0.00032 0.00007 0.00007 0.00010 0.00029 0.00028 0.00010 0.00029 0.00028 0.00020 0.00039 0.00038 -0.00061 -0.00048 -0.00040 -0.00044 -0.00031 -0.00023 -0.00053 -0.00040 -0.00032 0.00017 0.00016 0.00011 -0.00005 -0.00006 -0.00011 -0.00009 -0.00010 -0.00015 -0.00069 -0.00079 -0.00087 -0.00059 -0.00069 -0.00077 -0.00061 -0.00071 -0.00079 -0.00023 -0.00016 -0.00013 -0.00005 0.00028 0.00029 0.00021 0.00022 3.27844 3.18535 3.31460 2.97518 2.72955 2.85314 2.77958 2.73332 1.89599 2.77573 1.86926 1.94765 1.86964 2.41096 2.37960 2.88847 2.64929 2.64579 2.62156 2.72752 1.93933 2.93036 2.93372 2.09084 2.90570 2.09970 2.08226 2.85902 2.09521 2.09699 2.09749 2.59306 2.06516 2.75991 2.06009 1.82531 1.69611 2.00668 1.79318 2.08513 2.00536 1.87133 2.05225 1.86824 1.91538 2.02397 2.01032 2.06900 2.09488 2.11499 2.22822 2.02475 2.03016 1.92364 1.90873 1.94862 1.83278 1.89819 1.94845 1.97499 1.93696 1.95608 1.79077 1.87386 1.92352 1.89594 1.85975 1.90744 1.96495 1.88921 1.94541 1.78053 1.89886 1.91691 2.02759 1.92196 1.91242 1.85928 1.95078 1.94500 1.91153 1.88373 1.91152 2.14125 2.12870 2.01320 2.13625 1.99361 2.15329 2.10924 2.11136 2.06257 2.09072 2.22846 1.96401 0.94358 -0.89280 -3.01841 0.35458 2.11780 -1.92129 -2.98070 1.43887 -0.85410 1.70809 -0.41308 -2.51729 0.69020 2.84194 -1.34807 1.80691 -2.46988 -0.30473 0.89068 2.89294 -1.23137 -3.10946 -1.02212 1.12320 -3.09363 -1.03820 1.12020 0.14648 2.20192 -1.92287 0.05777 -3.07487 3.09966 -0.03299 3.07306 -0.06015 0.03263 -3.10058 -3.11572 0.01699 0.01377 -3.13670 3.13860 0.00096 0.00915 -3.12850 -1.70514 2.48980 0.46250 2.52415 0.43589 -1.59140 0.43638 -1.65188 2.60402 -2.08906 2.11745 -0.00941 -0.02505 -2.10173 2.05460 2.02888 -0.04780 -2.17466 -2.78787 1.43332 -0.75326 -0.67334 -2.73533 1.36127 1.31792 -0.74407 -2.93065 1.33086 -0.78178 -2.86165 -2.95652 1.21403 -0.86585 -0.76509 -2.87773 1.32558 -0.01276 3.13543 3.11968 -0.01532 -3.14084 -0.00358 -0.00567 3.13160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000023 0.008958 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.397798e-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 1 1 1 1 2 2 3 4 4 5 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 3 6 7 9 15 16 13 14 28 17 30 33 34 18 21 15 18 19 18 21 31 14 15 22 16 23 24 17 25 26 27 20 29 21 32 1.7348 1.6856 1.7542 1.5744 1.4445 1.5098 1.4709 1.4464 1.0032 1.4688 0.9892 1.0305 0.9894 1.2758 1.2592 1.5285 1.402 1.4 1.3873 1.4433 1.0263 1.5506 1.5524 1.1064 1.5377 1.1111 1.1019 1.513 1.1087 1.1097 1.1099 1.3722 1.0929 1.4605 1.0902 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 15 1 14 17 1 1 15 15 18 18 18 21 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 11 11 13 2 2 2 14 14 17 5 5 5 16 16 26 8 8 11 11 11 20 19 19 21 10 10 12 1 1 1 1 1 1 2 3 4 5 6 7 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 9 7 9 9 16 13 28 30 33 34 18 19 19 21 31 31 14 15 22 15 22 22 13 16 23 16 23 23 11 13 24 13 24 24 14 17 25 17 25 25 16 26 27 26 27 27 11 12 12 20 29 29 21 32 32 12 20 20 104.6118 97.1516 114.9799 102.7178 119.4505 114.9308 107.2163 117.5832 107.0353 109.7464 115.9797 115.1811 118.5359 120.0366 121.1813 127.6682 116.0097 116.319 110.2068 109.3671 111.646 105.0091 108.7619 111.6421 113.1647 110.9828 112.0637 102.6101 107.3647 110.2064 108.6322 106.556 109.2796 112.5896 108.2447 111.4616 102.0116 108.8 109.8343 116.1705 110.1244 109.5701 106.5309 111.7662 111.4478 109.5219 107.9301 109.5184 122.6826 121.9692 115.3462 122.398 114.229 123.3711 120.8499 120.969 118.1801 119.7884 127.6813 112.5298 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 9 3 7 9 3 6 9 16 16 16 15 15 15 1 1 1 28 28 28 30 30 30 18 18 18 19 19 19 15 15 19 19 15 15 18 18 21 21 31 31 18 18 31 31 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 4 4 4 13 13 13 23 23 23 2 2 2 14 14 14 25 25 25 11 11 29 29 19 19 32 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 3 3 3 6 6 6 7 7 7 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 13 13 13 33 33 33 34 34 34 11 13 24 14 17 25 14 15 22 13 16 23 16 26 27 2 13 24 2 13 24 8 12 8 12 20 29 20 29 8 11 8 11 10 20 10 20 4 16 23 4 16 23 4 16 23 2 11 24 2 11 24 2 11 24 2 17 25 2 17 25 2 17 25 5 26 27 5 26 27 5 26 27 21 32 21 32 10 12 10 54.0331 -51.1558 -172.9671 20.3004 121.2957 -110.119 -171.111 82.0933 -49.2629 97.8508 -23.6922 -144.2473 39.556 162.8381 -77.2319 103.5597 -141.4864 -17.4245 51.0378 165.7728 -70.543 -178.3029 -58.7093 64.2053 -177.2567 -59.4833 64.1864 8.3753 126.1488 -110.1815 3.3081 -176.1818 177.6089 -1.8811 176.0771 -3.4372 1.861 -177.6533 -178.5355 0.9585 0.7935 -179.7125 179.847 0.0735 0.5198 -179.2538 -97.7027 142.6384 26.4836 144.6171 24.9582 -91.1966 24.9909 -94.668 149.1772 -119.6593 121.3486 -0.5162 -1.4102 -120.4022 117.733 116.2765 -2.7156 -124.5804 -159.7431 82.114 -43.165 -38.5767 -156.7196 78.0014 75.5167 -42.6262 -167.9052 76.2922 -44.7475 -163.9111 -169.3621 69.5983 -49.5653 -43.8017 -164.8414 75.995 -0.7182 179.6558 178.7515 -0.8745 -179.9731 -0.2215 -0.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.0780609999999 AuxInfo=1/0/N:20,19,17,16,21,14,13,15,18,12,11,5,10,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,21.4/rA:34P4OOOOOOO1O1O1NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s11s13;s2s14;s5s16;s8s11s12;s11;s19;s10s12s20;s13;s14;s15;s16;s17;s17;s4;s19;s5;s12;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.885017 0.000000 1.619351 3.558945 0.000000 3.070977 3.580688 3.107245 0.000000 6.828268 2.822389 5.889909 4.407302 0.000000 1.617117 6.075189 2.545547 4.660328 8.201734 0.000000 1.617126 5.429563 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0.93103 1.18776 1.07421 1.25019 0.43031 0.34530 0.52197 1.13215 0.85969 0.92158 0.93482 1.18806 1.26056 1.06708 0.48139 0.51462 0.32678 1.13248 0.85920 0.97285 0.84695 1.23912 1.11430 1.04629 0.38942 0.33321 0.28545 1.13258 0.85909 0.95976 0.99164 1.05352 1.13547 1.19302 0.35636 0.40088 0.47412 1.13246 0.85922 0.97274 0.83887 1.05483 1.19959 1.14704 0.22749 0.40560 0.38406 1.15909 0.83107 0.82572 0.67538 1.00399 1.05746 1.06913 0.12768 0.20430 0.20487 1.15915 0.83106 0.83368 0.70638 1.00069 1.06962 1.07236 0.13528 0.31351 0.25684 1.17432 0.81391 0.74532 0.53772 0.91261 0.76959 0.92241 0.01304 0.00800 0.19492 1.17430 0.81400 0.74053 0.55579 0.86745 0.88761 0.85418 0.12250 0.06937 0.16885 1.17433 0.81397 0.74805 0.57244 0.82265 0.75659 1.00172 0.02831 0.00717 0.21250 1.17436 0.81388 0.74690 0.53584 0.77723 0.92909 0.88369 0.05152 0.02352 0.13154 1.17431 0.81416 0.74792 0.60076 0.87513 0.79035 0.96466 0.13964 0.06271 0.21860 1.17438 0.81439 0.79234 0.10503 0.84930 0.84108 0.84108 0.11790 0.14863 0.09932 1.17435 0.81415 0.76969 0.38680 0.94735 0.86472 0.80600 0.03885 0.13504 0.09887 1.17427 0.81415 0.74670 0.54177 0.90368 0.87176 0.89009 0.03116 0.15968 0.20604 1.17445 0.81413 0.79462 0.21538 0.87125 0.85028 0.81044 0.07679 0.14601 0.12849 0.51729 0.18132 0.51298 0.15597 0.51056 0.17917 0.52071 0.26244 0.51968 0.27330 0.51956 0.25817 0.50001 0.17406 0.51469 0.21517 0.49829 0.14874 0.48461 0.15351 0.51014 0.22635 0.46493 0.12061 0.46543 0.12422 -5.6276 -0.7178 3.1288 6.4788 -152.6919 -108.5334 -124.6858 -6.4316 -7.9626 9.9068 -24.0549 20.1036 3.9512 -6.4316 -7.9626 9.9068 -39.0016 -15.4830 22.1769 -105.9775 13.6466 -49.1423 -4.9618 -21.9945 13.5359 -47.4427 -6465.3713 -2365.4441 -610.6239 -140.9914 -246.7646 51.3343 190.2732 -39.3978 46.3876 -860.1197 -935.7767 -584.2929 13.5253 -15.6734 -22.6526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0780609999999 AuxInfo=1/0/N:20,19,17,16,21,14,13,15,18,12,11,5,10,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,21.4/rA:34P4OOOOOOO1O1O1NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s11s13;s2s14;s5s16;s8s11s12;s11;s19;s10s12s20;s13;s14;s15;s16;s17;s17;s4;s19;s5;s12;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042721 0.000000 1.734825 3.428633 0.000000 3.916422 3.655526 3.327249 0.000000 7.388947 2.985896 5.947034 4.388224 0.000000 1.685619 5.409631 2.706719 4.578872 7.842745 0.000000 1.754217 5.242553 2.616226 2.826323 6.970741 2.687103 0.000000 3.542044 4.242685 3.161831 5.173880 6.933351 2.570633 4.587246 0.000000 1.574353 6.214976 2.791953 5.184762 8.604890 2.815930 2.807874 4.694210 0.000000 8.003412 6.284482 7.387209 7.964744 7.790742 6.839937 8.515998 4.667321 9.316768 0.000000 4.737761 2.415298 3.585768 4.506631 4.843177 4.319126 5.267711 2.350474 6.070006 4.127546 0.000000 5.716584 4.767483 5.150269 6.248535 6.929051 4.608177 6.404475 2.329432 6.989556 2.339799 2.356955 0.000000 2.745199 2.403037 1.470866 2.502259 4.775872 3.151864 2.970212 2.960460 4.113399 6.453116 2.563095 4.401199 0.000000 3.664144 2.368597 2.478618 1.446442 3.809738 4.406854 3.228825 4.480225 4.893328 7.447804 3.582134 5.633698 1.550642 0.000000 3.976434 1.444473 2.467389 3.691512 4.332647 4.124462 4.503426 2.834698 5.193431 5.653699 1.528512 3.763757 1.552446 2.461996 0.000000 5.010224 1.509792 3.630829 2.459590 2.389762 5.485283 4.690555 4.879243 6.282971 6.897424 3.226639 5.438215 2.410411 1.537690 2.378434 0.000000 6.212689 2.457796 4.802904 3.252502 1.468793 6.887685 5.749672 6.349865 7.339074 8.096095 4.584766 6.827741 3.791825 2.589526 3.689367 1.512952 0.000000 4.493243 3.719216 3.780081 5.173138 6.201489 3.631389 5.255288 1.275769 5.774219 3.647896 1.401970 1.387275 3.096490 4.431274 2.519774 4.423796 5.864310 0.000000 6.075171 2.701923 4.858953 5.166258 4.382146 5.643103 6.422076 3.617474 7.436338 3.651945 1.400040 2.721584 3.682021 4.312987 2.537481 3.461141 4.564526 2.440926 0.000000 7.035548 4.069913 6.001689 6.265858 5.409016 6.325997 7.401109 4.137167 8.415797 2.442763 2.429346 2.414849 4.857651 5.567304 3.816349 4.728664 5.786156 2.861675 1.372200 0.000000 6.954484 5.042507 6.212230 6.836276 6.717249 5.938386 7.468517 3.690544 8.291144 1.259246 2.872195 1.443302 5.244908 6.234655 4.398502 5.693649 6.924430 2.540623 2.463998 1.460484 0.000000 2.756644 3.140456 2.142019 2.543350 5.242001 2.653609 2.764225 2.648868 4.300836 5.957963 2.576883 3.936782 1.106431 2.175391 2.213880 2.938150 4.399539 2.781580 3.677783 4.642174 4.829467 0.000000 3.746067 2.737890 2.474490 2.129360 4.144935 4.836083 3.441805 5.066245 4.676050 8.337156 4.310921 6.442136 2.160435 1.111109 2.942359 2.186167 2.747563 5.157580 5.086492 6.405479 7.098818 3.023157 0.000000 4.029528 2.086076 2.470086 4.523722 5.068678 4.277013 4.913609 2.884369 4.986851 6.043358 2.145949 4.079217 2.208166 3.206338 1.101887 3.268317 4.391049 2.820919 3.172733 4.361463 4.823617 2.982171 3.367292 0.000000 5.383864 2.155171 4.205381 2.606964 2.500218 5.567693 4.933865 4.861805 6.797454 6.276417 3.099357 5.042749 2.795687 2.183344 2.776300 1.108749 2.154559 4.235508 3.095716 4.181650 5.144083 2.914177 3.097985 3.822528 0.000000 6.297603 2.575224 4.776874 3.833955 2.144198 7.149683 6.019475 6.609049 7.242193 8.665923 4.947893 7.283318 4.039425 2.925027 3.828911 2.154652 1.109695 6.225517 5.036471 6.328154 7.459465 4.855262 2.670528 4.273697 3.062733 0.000000 6.346359 3.397010 5.141340 2.925899 2.140462 7.111397 5.590787 6.930484 7.448968 8.806804 5.350452 7.510851 4.190060 2.746744 4.447275 2.134239 1.109949 6.536046 5.408512 6.584276 7.657110 4.682117 2.869321 5.200871 2.574471 1.812858 0.000000 3.216768 4.292041 3.044243 1.003244 5.360810 3.984283 1.887993 5.062812 4.420789 8.280863 4.864220 6.412972 2.599391 1.987195 4.038055 3.301498 4.169425 5.296646 5.718759 6.782955 7.175498 2.519568 2.445042 4.746105 3.484582 4.623215 3.846841 0.000000 6.449143 2.189166 5.056730 5.018506 3.409359 6.272841 6.663103 4.447823 7.780183 4.598464 2.100060 3.810295 3.829086 4.093235 2.634867 2.934883 3.764231 3.383492 1.092854 2.174170 3.479070 4.037048 4.776114 3.299688 2.670481 4.214524 4.687849 5.711986 0.000000 8.198655 3.835285 6.743979 5.093217 0.989166 8.748966 7.727613 7.889531 9.346977 8.679488 5.799617 7.892276 5.653419 4.578801 5.228962 3.264716 2.029171 7.169777 5.301003 6.285920 7.633180 6.168038 4.760699 5.888043 3.447870 2.415812 2.444580 6.065400 4.285332 0.000000 5.903898 5.687746 5.602904 6.895042 7.919907 4.585994 6.688487 2.517912 7.082155 2.529842 3.276348 1.026261 5.036386 6.364308 4.569068 6.327505 7.756763 2.055821 3.747776 3.345005 2.109448 4.479729 7.154031 4.784037 5.938184 8.202577 8.396011 6.937692 4.835869 8.889813 0.000000 8.058901 4.672077 6.967594 6.949615 5.473943 7.386604 8.331783 5.227196 9.453426 2.745279 3.417778 3.413961 5.761673 6.290361 4.684110 5.259501 6.110734 3.951755 2.147297 1.090155 2.196639 5.577498 7.123540 5.240675 4.645572 6.686873 6.914435 7.558545 2.534435 6.258891 4.265811 0.000000 2.329142 4.937229 2.718110 4.797984 7.521116 1.030453 3.435046 1.556880 3.476419 5.943391 3.528269 3.664684 2.946136 4.395745 3.555216 5.237445 6.697740 2.688157 4.857803 5.474002 5.031897 2.475704 4.899434 3.655736 5.281796 6.958096 7.069244 4.395058 5.574082 8.457346 3.659684 6.553236 0.000000 2.352254 6.218739 3.539451 3.535248 7.826157 3.095761 0.989390 5.301169 3.038147 9.181797 6.157335 7.104672 3.943373 4.147296 5.472637 5.598628 6.605138 6.033994 7.305151 8.217668 8.196810 3.628315 4.334670 5.872991 5.777154 6.899782 6.344339 2.540818 7.582822 8.560289 7.293514 9.148672 3.995398 0.000000 0.3216374 0.2255210 0.1455444 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= 236 237 237 237 237 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10608 LenP2D= 33578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.59D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1476.30094416249 -1475.69683144569 0.604112716801 -1476.70993785353 -1.013106407844 -1476.82763629003 -0.117698436502 -1477.02058098001 -0.192944689984 -1477.03457332228 -0.013992342262 -1477.03736310124 -0.002789778964 -1477.03763049080 -0.000267389563 -1477.03766951623 -0.000039025426 -1477.03767158655 -0.000002070323 -1477.03766400071 0.000007585847 -1477.03766421167 -0.000000210965 -1477.03766426994 -0.000000058271 -1477.03766451115 -0.000000241205 -1477.03766453192 -0.000000020776 -1477.03766453312 -0.000000001196 -1477.03766453331 -0.000000000190 -1477.03766453335 -0.000000000039 -1477.03766453327 0.000000000074 -1477.03766453 19 1.473369020266e+03 -7.567856681783e+03 2.572224449433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21407201e+00 -2.82399352e-01 1.23097499e+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 15 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007007000 0.010631619 -0.006229853 0.015516267 -0.010513889 -0.015234856 0.039102508 0.013282527 -0.032917653 -0.028817679 -0.006215059 0.008577213 0.026043738 -0.015922858 0.011380144 0.009062504 0.042734619 -0.033655669 0.028841157 0.012015757 0.054238597 -0.017493137 0.016965790 -0.027290465 -0.081551040 -0.031488001 -0.003098365 0.052925068 0.022284769 0.009357556 0.030094736 0.004261339 0.005803398 -0.006618323 0.000835095 -0.004160089 -0.003763807 -0.006798901 -0.004747060 0.004127205 -0.014539607 0.009869797 -0.000102728 0.011857380 -0.018184024 -0.015024883 -0.024788892 -0.001645212 -0.005552615 0.009323444 -0.003686004 0.008676921 -0.008221647 0.009310379 -0.025653908 -0.011928548 0.004185522 0.021602271 0.016187355 -0.001672473 -0.027619305 -0.037528311 0.017336920 0.004716250 -0.002800499 0.007991284 -0.004039793 0.002348965 -0.000225713 0.001315237 0.009759119 -0.003061984 -0.001934885 -0.002229783 0.012307963 -0.005635026 0.011620198 -0.008995095 -0.011246125 0.008469328 0.006597257 0.007774313 -0.002523007 0.017421503 -0.007487814 -0.005283291 -0.004119999 -0.002113676 -0.016205046 -0.004177676 0.000868136 0.006291825 -0.005242699 0.003559244 -0.001120187 0.002642657 -0.002733570 0.000161683 -0.003313594 0.000169761 -0.000923287 0.004638295 0.081551040 0.018201907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1477.13603663659 -1477.13605488999 -0.000018253404 -1477.13605318975 0.000001700238 -1477.13605528918 -0.000002099426 -1477.13605529378 -0.000000004598 -1477.13605532599 -0.000000032218 -1477.13605532724 -0.000000001244 -1477.13605532729 -0.000000000047 -1477.13605532735 -0.000000000068 -1477.13605533 9 1.471230271774e+03 -7.521964302528e+03 2.550214592817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.545652 -18.825497 -18.822995 -18.818229 -18.796772 -18.796210 -18.781340 -18.773521 -18.771014 -18.769414 -14.106949 -14.085624 -10.092446 -10.043026 -10.039842 -10.003788 -9.996422 -9.985852 -9.984284 -9.971427 -9.946806 -6.513770 -4.730509 -4.729973 -4.729430 -1.032284 -1.013804 -1.004282 -0.981902 -0.962716 -0.951960 -0.948391 -0.943862 -0.929021 -0.905477 -0.882701 -0.762970 -0.744674 -0.730117 -0.664296 -0.656818 -0.623787 -0.614733 -0.582546 -0.570373 -0.546607 -0.532719 -0.526530 -0.513247 -0.503165 -0.490177 -0.483920 -0.472968 -0.468429 -0.447441 -0.444825 -0.436812 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5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74226 1.22731 0.95396 1.02774 1.04328 0.21771 1.83098 1.82865 1.82863 0.16491 0.16557 0.16591 0.57194 0.54467 0.54026 0.23342 0.26530 0.24859 1.13244 0.85925 0.94901 0.93831 1.25460 1.00930 1.13421 0.43607 0.22746 0.32753 1.13244 0.85932 0.93925 0.96005 1.20912 1.04723 1.14419 0.44885 0.34852 0.42354 1.13230 0.85949 0.94141 0.91546 1.24598 1.15244 1.05420 0.43620 0.36253 0.34214 1.13236 0.85950 0.94515 0.91621 1.11123 0.97954 1.34539 0.41830 0.21503 0.52683 1.13233 0.85948 0.93540 0.94969 1.00883 1.21940 1.21924 0.29719 0.52395 0.54092 1.13233 0.85960 0.92920 0.94733 1.21013 1.13769 1.09842 0.48239 0.51043 0.43186 1.13234 0.85943 0.94822 0.87656 1.17234 1.14208 1.11743 0.36743 0.30741 0.43338 1.13277 0.85896 0.97612 0.99605 1.09537 1.12568 1.08169 0.42823 0.43975 0.42385 1.13255 0.85914 0.97806 0.85566 1.05067 1.29559 1.02278 0.24848 0.42718 0.35559 1.15922 0.83099 0.83007 0.70495 0.99636 0.96825 1.11691 0.17448 0.03747 0.37833 1.15922 0.83103 0.83428 0.73330 0.98483 1.00864 1.11820 0.08667 0.23174 0.40912 1.17444 0.81393 0.74501 0.57649 0.83468 0.85109 0.86724 0.02918 0.07575 0.15516 1.17440 0.81397 0.73843 0.58661 0.89736 0.86693 0.79934 0.15452 0.05143 0.09037 1.17450 0.81393 0.75133 0.58832 0.78783 0.75848 0.96662 0.04389 0.00543 0.20003 1.17447 0.81389 0.75168 0.54284 0.83816 0.91488 0.79216 0.08022 0.01446 0.06762 1.17437 0.81419 0.74437 0.63450 0.82630 0.80803 0.96555 0.10543 0.08707 0.22393 1.17442 0.81444 0.79233 0.12671 0.85773 0.85818 0.79659 0.05274 0.10768 0.13159 1.17444 0.81415 0.77259 0.45176 0.89090 0.91858 0.76750 -0.00607 0.09900 0.17663 1.17429 0.81419 0.74779 0.54176 0.91083 0.91383 0.82517 0.05086 0.08611 0.22746 1.17456 0.81412 0.79589 0.23382 0.83177 0.89088 0.76324 0.06419 0.12600 0.15406 0.50922 0.19511 0.50885 0.24478 0.50882 0.18083 0.51019 0.23296 0.51005 0.27877 0.50986 0.26045 0.46180 0.13814 0.50120 0.17866 0.48782 0.15758 0.47915 0.15097 0.50554 0.23046 0.42404 0.14185 0.46322 0.12203 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 P O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H 1.398916 -0.268176 -0.512536 -0.442160 -0.449525 -0.686427 -0.739378 -0.356612 -0.558471 -0.225693 -0.197023 -0.397027 -0.122969 -0.173369 -0.090367 0.009622 -0.383764 0.287589 -0.059479 -0.292284 0.151483 0.295666 0.246364 0.310349 0.256855 0.211187 0.229687 0.400061 0.320142 0.354606 0.369878 0.263998 0.434110 0.414745 0.00000 -4.35232458e-01 -1.90116239e+00 4.42076426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1063 -4.8323 1.1236 5.0830 -148.7636 -126.1939 -136.1972 10.9560 -16.2086 11.2489 -11.7121 10.8577 0.8544 10.9560 -16.2086 11.2489 -23.1329 -231.7867 -2.9127 44.5104 -78.8401 17.5975 37.8310 -19.8362 30.4644 -56.6221 -5740.0479 -3146.2292 -540.4465 149.8468 -525.5212 681.1904 221.4421 -143.3002 166.9662 -1367.0075 -956.4204 -737.3818 213.8719 -161.9001 72.0624 0 -1477.1360553 5.666E-9 4.463E-5 -8.707638,8.0724377,0.6352003,8.1455226,-12.0506837,8.3633071 C01 [X(C9H13N2O9P1)] -0.4352325 -1.9011624 0.4420764 @ 0.000008199 0.000038252 0.000218707 0.000035435 0.000065419 0.000021759 0.000068532 -0.000049050 -0.000051719 0.000046108 -0.000036579 0.000000780 0.000005827 -0.000013813 0.000037431 -0.000154811 0.000004232 0.000016242 0.000014898 0.000088059 -0.000083271 -0.000012734 0.000025698 -0.000016199 -0.000042800 0.000006233 -0.000036444 -0.000005719 0.000000184 -0.000018914 -0.000036481 0.000069563 -0.000029340 -0.000021073 0.000034001 0.000000054 -0.000000382 0.000041797 0.000002982 -0.000010726 -0.000112924 0.000026799 -0.000015367 -0.000120229 -0.000032545 -0.000056524 0.000033201 0.000026223 -0.000004661 0.000012686 -0.000032231 0.000020824 -0.000055905 0.000015531 0.000040993 -0.000061999 0.000010035 -0.000020379 -0.000008269 -0.000004194 0.000039079 -0.000022460 0.000001446 0.000000405 -0.000015190 -0.000009191 0.000016576 0.000002434 -0.000011063 0.000006053 0.000010624 0.000001331 -0.000007155 0.000007576 -0.000006153 -0.000011104 0.000009504 0.000020563 0.000010411 0.000007429 0.000025467 -0.000039325 0.000066745 0.000014226 -0.000000631 0.000020836 -0.000006410 0.000001502 0.000000217 -0.000002831 0.000003273 -0.000008665 -0.000015249 0.000001921 0.000006943 0.000007383 0.000117696 -0.000031754 -0.000080080 0.000002141 -0.000014794 -0.000011126 311.0780609999999 AuxInfo=1/0/N:20,19,17,16,21,14,13,15,18,12,11,5,10,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,21.4/rA:34P4OOOOOOO1O1O1NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s11s13;s2s14;s5s16;s8s11s12;s11;s19;s10s12s20;s13;s14;s15;s16;s17;s17;s4;s19;s5;s12;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000005642 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H13N2O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0780609999999 0 1 AuxInfo=1/0/N:20,19,17,16,21,14,13,15,18,12,11,5,10,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,21.4/rA:34P4OOOOOOO1O1O1NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s11s13;s2s14;s5s16;s8s11s12;s11;s19;s10s12s20;s13;s14;s15;s16;s17;s17;s4;s19;s5;s12;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20610.inp" -scrdir="/scratch/" chk=000005642-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 000005642 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 31 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000242 0.000074 0.075950 0.014152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.402039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.3834472869 244 568 244 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 311.0780609999999 AuxInfo=1/0/N:20,19,17,16,21,14,13,15,18,12,11,5,10,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,21.4/rA:34P4OOOOOOO1O1O1NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s11s13;s2s14;s5s16;s8s11s12;s11;s19;s10s12s20;s13;s14;s15;s16;s17;s17;s4;s19;s5;s12;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042721 0.000000 1.734825 3.428633 0.000000 3.916421 3.655525 3.327248 0.000000 7.388947 2.985896 5.947034 4.388225 0.000000 1.685620 5.409631 2.706720 4.578872 7.842745 0.000000 1.754217 5.242554 2.616226 2.826323 6.970742 2.687103 0.000000 3.542044 4.242685 3.161830 5.173879 6.933351 2.570632 4.587246 0.000000 1.574353 6.214976 2.791953 5.184761 8.604890 2.815930 2.807874 4.694209 0.000000 8.003413 6.284482 7.387208 7.964744 7.790742 6.839937 8.515998 4.667321 9.316768 0.000000 4.737761 2.415298 3.585767 4.506629 4.843177 4.319126 5.267711 2.350474 6.070006 4.127546 0.000000 5.716584 4.767482 5.150268 6.248534 6.929051 4.608176 6.404474 2.329432 6.989556 2.339799 2.356955 0.000000 2.745199 2.403037 1.470866 2.502259 4.775872 3.151864 2.970213 2.960459 4.113399 6.453116 2.563094 4.401199 0.000000 3.664144 2.368597 2.478618 1.446442 3.809739 4.406854 3.228825 4.480224 4.893328 7.447803 3.582133 5.633697 1.550642 0.000000 3.976434 1.444473 2.467388 3.691511 4.332648 4.124462 4.503427 2.834698 5.193430 5.653699 1.528512 3.763757 1.552446 2.461996 0.000000 5.010223 1.509792 3.630829 2.459590 2.389763 5.485283 4.690556 4.879242 6.282971 6.897423 3.226638 5.438214 2.410410 1.537689 2.378434 0.000000 6.212690 2.457796 4.802904 3.252503 1.468793 6.887686 5.749673 6.349865 7.339075 8.096095 4.584766 6.827741 3.791826 2.589527 3.689367 1.512953 0.000000 4.493243 3.719217 3.780081 5.173137 6.201489 3.631390 5.255288 1.275770 5.774219 3.647895 1.401970 1.387275 3.096490 4.431274 2.519774 4.423796 5.864310 0.000000 6.075171 2.701923 4.858953 5.166258 4.382147 5.643103 6.422076 3.617474 7.436338 3.651944 1.400041 2.721583 3.682021 4.312987 2.537481 3.461141 4.564527 2.440925 0.000000 7.035548 4.069913 6.001689 6.265858 5.409016 6.325997 7.401109 4.137167 8.415797 2.442763 2.429346 2.414849 4.857651 5.567304 3.816349 4.728664 5.786157 2.861675 1.372199 0.000000 6.954484 5.042506 6.212229 6.836275 6.717249 5.938386 7.468517 3.690544 8.291143 1.259246 2.872195 1.443302 5.244908 6.234654 4.398501 5.693648 6.924430 2.540622 2.463997 1.460483 0.000000 2.756644 3.140456 2.142018 2.543350 5.242001 2.653609 2.764226 2.648866 4.300836 5.957962 2.576882 3.936781 1.106431 2.175391 2.213879 2.938150 4.399539 2.781580 3.677782 4.642174 4.829466 0.000000 3.746067 2.737890 2.474490 2.129360 4.144936 4.836084 3.441805 5.066245 4.676050 8.337156 4.310920 6.442136 2.160436 1.111110 2.942359 2.186167 2.747564 5.157580 5.086492 6.405480 7.098818 3.023157 0.000000 4.029528 2.086075 2.470086 4.523721 5.068678 4.277014 4.913610 2.884368 4.986851 6.043357 2.145949 4.079216 2.208166 3.206338 1.101887 3.268316 4.391049 2.820919 3.172732 4.361462 4.823617 2.982171 3.367292 0.000000 5.383864 2.155171 4.205381 2.606964 2.500218 5.567694 4.933865 4.861804 6.797454 6.276417 3.099356 5.042749 2.795687 2.183344 2.776300 1.108748 2.154558 4.235508 3.095716 4.181650 5.144083 2.914177 3.097985 3.822527 0.000000 6.297603 2.575224 4.776874 3.833956 2.144198 7.149684 6.019475 6.609048 7.242193 8.665923 4.947893 7.283318 4.039425 2.925028 3.828911 2.154652 1.109695 6.225517 5.036471 6.328153 7.459465 4.855263 2.670528 4.273696 3.062732 0.000000 6.346358 3.397010 5.141340 2.925899 2.140462 7.111397 5.590787 6.930484 7.448968 8.806805 5.350452 7.510851 4.190060 2.746744 4.447275 2.134240 1.109949 6.536046 5.408513 6.584276 7.657110 4.682118 2.869321 5.200871 2.574471 1.812859 0.000000 3.216768 4.292041 3.044243 1.003244 5.360810 3.984283 1.887993 5.062811 4.420789 8.280863 4.864219 6.412971 2.599391 1.987195 4.038055 3.301498 4.169425 5.296646 5.718758 6.782955 7.175498 2.519568 2.445042 4.746105 3.484582 4.623215 3.846841 0.000000 6.449142 2.189166 5.056729 5.018506 3.409359 6.272841 6.663103 4.447822 7.780183 4.598464 2.100060 3.810294 3.829085 4.093234 2.634867 2.934883 3.764232 3.383491 1.092854 2.174170 3.479069 4.037047 4.776114 3.299687 2.670481 4.214524 4.687850 5.711986 0.000000 8.198655 3.835285 6.743979 5.093217 0.989166 8.748966 7.727613 7.889530 9.346977 8.679487 5.799616 7.892275 5.653419 4.578801 5.228962 3.264716 2.029170 7.169776 5.301003 6.285920 7.633179 6.168037 4.760699 5.888042 3.447869 2.415812 2.444581 6.065400 4.285332 0.000000 5.903898 5.687746 5.602904 6.895042 7.919907 4.585994 6.688487 2.517912 7.082155 2.529842 3.276348 1.026261 5.036386 6.364308 4.569068 6.327505 7.756763 2.055822 3.747776 3.345004 2.109448 4.479729 7.154032 4.784036 5.938185 8.202577 8.396012 6.937692 4.835869 8.889812 0.000000 8.058900 4.672077 6.967594 6.949614 5.473943 7.386604 8.331783 5.227196 9.453425 2.745279 3.417778 3.413960 5.761673 6.290360 4.684109 5.259500 6.110734 3.951754 2.147296 1.090154 2.196638 5.577497 7.123539 5.240674 4.645572 6.686872 6.914436 7.558545 2.534435 6.258891 4.265810 0.000000 2.329141 4.937229 2.718109 4.797983 7.521116 1.030453 3.435045 1.556880 3.476418 5.943392 3.528269 3.664684 2.946135 4.395745 3.555216 5.237445 6.697740 2.688158 4.857803 5.474002 5.031897 2.475703 4.899433 3.655736 5.281796 6.958096 7.069244 4.395058 5.574081 8.457346 3.659685 6.553236 0.000000 2.352254 6.218740 3.539452 3.535248 7.826158 3.095762 0.989390 5.301169 3.038147 9.181798 6.157335 7.104672 3.943374 4.147296 5.472637 5.598629 6.605139 6.033995 7.305151 8.217669 8.196810 3.628316 4.334670 5.872991 5.777154 6.899783 6.344339 2.540819 7.582822 8.560289 7.293515 9.148673 3.995398 0.000000 C9H13N2O9P 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 0 311.0780609999999 AuxInfo=1/0/N:20,19,17,16,21,14,13,15,18,12,11,5,10,4,8,6,7,9,2,3,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,21.4/rA:34P4OOOOOOO1O1O1NNCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s1;;;;s3;s4s13;s2s11s13;s2s14;s5s16;s8s11s12;s11;s19;s10s12s20;s13;s14;s15;s16;s17;s17;s4;s19;s5;s12;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216374 0.2255210 0.1455444 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= 12246 NPrTT= 62607 LenC2= 10608 LenP2D= 33578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.59D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1476.43032872165 -1475.18876681743 1.241561904219 -1476.14503977504 -0.956272957608 -1476.59350012855 -0.448460353509 -1477.10453228781 -0.511032159267 -1477.12727899360 -0.022746705784 -1477.13493618079 -0.007657187194 -1477.13562158452 -0.000685403729 -1477.13593124094 -0.000309656421 -1477.13598469500 -0.000053454061 -1477.13598941649 -0.000004721485 -1477.13598517605 0.000004240436 -1477.13598517367 0.000000002385 -1477.13598553987 -0.000000366200 -1477.13598562799 -0.000000088120 -1477.13598566652 -0.000000038531 -1477.13598566971 -0.000000003196 -1477.13598566987 -0.000000000161 -1477.13598566996 -0.000000000082 -1477.13598566994 0.000000000011 -1477.13598567 20 1.471230451877e+03 -7.521965029820e+03 2.550215144985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.67D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.65D+02 1.83D+00. 102 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.93D-01 6.97D-02. 102 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.04D-04 3.04D-03. 90 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.05D-07 3.59D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.29D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.93D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.85D-15 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.801 -1.176 175.297 -14.387 -3.926 106.503 383.379 4.906 299.461 -58.317 -15.405 206.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3056.300S 2017-04-14T02:53:31.000+02:00 -76.54565 -18.82550 -18.82298 -18.81823 -18.79676 -18.79619 -18.78134 -18.77352 -18.77101 -18.76941 -14.10694 -14.08561 -10.09244 -10.04302 -10.03984 -10.00378 -9.99642 -9.98586 -9.98429 -9.97143 -9.94681 -6.51377 -4.73051 -4.72997 -4.72943 -1.03228 -1.01380 -1.00428 -0.98190 -0.96271 -0.95196 -0.94839 -0.94386 -0.92902 -0.90547 -0.88270 -0.76297 -0.74468 -0.73011 -0.66429 -0.65682 -0.62378 -0.61473 -0.58254 -0.57037 -0.54660 -0.53272 -0.52653 -0.51325 -0.50316 -0.49017 -0.48392 -0.47296 -0.46843 -0.44744 -0.44482 -0.43681 -0.42006 -0.41198 -0.40286 -0.39515 -0.38848 -0.38112 -0.37991 -0.37654 -0.37129 -0.35513 -0.34704 -0.33713 -0.32566 -0.31714 -0.30817 -0.30612 -0.29912 -0.28726 -0.28159 -0.27902 -0.27159 -0.26759 -0.25732 -0.24703 -0.24113 -0.23898 -0.23674 -0.10395 -0.08315 -0.07703 -0.02459 -0.00690 0.01238 0.01831 0.02757 0.03152 0.04079 0.05101 0.05534 0.05981 0.07719 0.08551 0.08954 0.09299 0.09911 0.10394 0.11681 0.12144 0.13162 0.13289 0.14123 0.15250 0.15842 0.16308 0.16979 0.18750 0.18859 0.19173 0.19384 0.21605 0.22054 0.23218 0.25400 0.25755 0.26869 0.27531 0.28380 0.29247 0.29990 0.30946 0.31522 0.31991 0.33072 0.33594 0.34438 0.35456 0.35640 0.37448 0.38210 0.38603 0.39001 0.39324 0.40063 0.40593 0.41339 0.42364 0.43155 0.43814 0.44769 0.45350 0.48087 0.48475 0.49389 0.52383 0.53464 0.55531 0.55912 0.56403 0.59183 0.59850 0.61783 0.62680 0.64519 0.65265 0.66268 0.68233 0.69746 0.70400 0.71455 0.73185 0.74333 0.74653 0.76448 0.77004 0.78313 0.78449 0.79075 0.80486 0.81771 0.82866 0.83496 0.83987 0.84618 0.85618 0.86779 0.88949 0.90743 0.92390 0.93934 0.94896 0.95491 0.96777 0.97612 0.99485 1.00609 1.01789 1.04599 1.06687 1.08174 1.10376 1.10645 1.11700 1.12936 1.14356 1.17174 1.20393 1.21912 1.22941 1.27425 1.31947 1.35764 1.43074 1.44902 1.49974 1.54274 1.61663 1.65918 1.66463 1.67378 1.72250 1.76351 1.81038 4.56140 4.59061 4.68669 6.15085 22.27472 22.35465 22.40587 22.47286 22.49702 22.54252 22.58895 22.64095 22.65619 31.41418 31.45142 41.38504 41.43602 41.46351 41.46635 41.49797 41.52071 41.53106 41.53207 41.55849 166.49515 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 P O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H 1.399280 -0.268183 -0.512606 -0.442100 -0.449545 -0.686519 -0.739453 -0.356641 -0.558547 -0.225726 -0.197144 -0.397146 -0.122755 -0.173647 -0.090461 0.009657 -0.383736 0.287708 -0.059446 -0.292334 0.151649 0.295599 0.246406 0.310406 0.256860 0.211183 0.229689 0.400067 0.320195 0.354601 0.369878 0.263975 0.434084 0.414752 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 P O O O O O O O O O N N C C C C C C C C C 1.399280 -0.268183 -0.512606 -0.042033 -0.094943 -0.252435 -0.324702 -0.356641 -0.558547 -0.225726 -0.197144 -0.027269 0.172845 0.072760 0.219944 0.266517 0.057135 0.287708 0.260749 -0.028358 0.151649 0.00000 -2.94384036e-01 1.95273882e+00 3.16481822e-01 2.13800707e+02 -1.17596056e+00 1.75297169e+02 -1.43873864e+01 -3.92564793e+00 1.06502823e+02 -6.6651 -2.6624 -0.0017 -0.0016 0.0008 8.2326 32.2774 44.4926 47.6965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2702 44.4813 47.6932 62.4676 72.2632 96.4608 124.9795 137.0000 157.5384 165.7869 182.9165 195.0701 204.9162 216.6762 228.2405 239.7518 270.3992 276.3137 295.7205 318.7940 325.7175 358.6772 367.9118 370.5625 408.7130 420.2533 443.9865 484.0680 522.7412 529.0806 556.9894 562.7831 599.3342 635.3563 648.5155 683.8009 686.0791 706.9722 721.0174 753.8046 773.4331 784.2616 791.8013 808.0872 822.3174 839.9321 946.7733 957.6296 980.7885 990.1360 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