Gaussian 09 GINC-KIMIK2034 CBGUSER 000036921 EM64L-G09RevD.01 4-May-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 368.30029999999977 0 1 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11703.inp" -scrdir="/scratch/" chk=000036921.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036921 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 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 37 18 19 22 41 22 11 13 15 14 19 35 14 26 13 16 17 18 27 15 28 29 30 31 32 33 34 20 21 22 36 23 24 25 38 39 40 1.8327 1.8612 1.7123 1.7124 1.2099 1.3554 0.981 1.2221 1.2298 1.3586 0.981 1.2231 1.4636 1.4448 1.3638 1.4691 1.396 1.0173 1.5376 1.0934 1.5452 1.5322 1.538 1.4986 1.0965 1.5412 1.0967 1.0966 1.096 1.0957 1.0964 1.0965 1.0945 1.5278 1.5115 1.5196 1.1003 1.4082 1.361 1.3775 1.0825 1.0811 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 24 18 22 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 29 29 30 12 12 12 32 32 33 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 12 25 37 41 13 15 15 19 35 35 9 14 26 14 26 26 13 16 17 16 17 17 12 18 27 18 27 27 11 15 28 15 28 28 9 14 14 29 30 31 30 31 31 32 33 34 33 34 34 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 38 38 21 39 39 23 40 40 94.3237 91.8054 111.9267 111.869 118.537 95.6263 126.3863 122.7935 119.4109 117.7944 104.9371 116.0176 115.4739 87.4724 113.4494 115.5085 106.7836 109.0993 107.3428 113.8607 110.6635 108.8694 106.3244 103.8559 108.5991 115.5204 112.2288 109.7152 117.4886 114.0017 111.3182 85.8157 113.9858 111.9696 132.7868 135.8745 90.9916 111.463 110.6743 112.3651 107.1461 107.2656 107.6837 110.4031 111.6225 112.7113 107.1036 107.0589 107.6686 124.2681 110.6842 125.0476 124.056 122.6391 113.3031 109.544 114.1865 108.1986 111.5926 108.0675 104.9373 122.8791 123.0005 114.1203 123.0237 110.9036 125.9843 111.0487 125.9414 123.0099 110.9892 120.2348 128.7759 112.0365 120.3522 127.6113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 11 11 11 25 25 24 24 37 37 41 41 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 35 35 35 14 14 35 35 1 1 1 9 9 9 26 26 26 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 27 27 10 10 11 11 28 28 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 38 38 1 1 1 1 1 1 2 2 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 12 12 12 24 24 25 25 18 18 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 14 26 13 16 17 21 39 23 40 5 13 8 20 1 14 26 1 14 26 12 18 27 12 18 27 3 14 3 14 11 15 28 11 15 28 6 20 6 20 10 15 28 10 15 28 10 15 28 9 18 27 9 18 27 9 18 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 5 4 5 4 5 3 9 3 9 3 9 21 22 36 21 22 36 23 24 23 24 23 24 7 8 7 8 7 8 25 38 25 38 2 39 2 39 2 40 2 40 3.7433 98.2988 -121.94 13.4402 136.9143 -105.2663 -0.0158 179.8959 -0.0002 -179.9636 0.1472 -179.9655 1.242 178.0071 -23.2191 -139.4924 103.7176 113.8441 -2.4292 -119.2193 33.9622 -88.3564 154.9251 -88.6766 149.0047 32.2862 -171.4418 2.4215 -39.4603 134.403 73.5817 171.7245 -60.4421 -106.0164 -7.8736 119.9599 0.0011 -179.5237 179.6052 0.0804 11.686 -103.2553 144.5339 117.0861 2.1448 -110.0661 -128.0612 116.9975 4.7866 -26.8717 87.7324 -145.4736 -147.3432 -32.7391 94.0549 89.648 -155.7479 -28.9539 62.9772 -177.883 -57.4623 -177.8597 -58.7198 61.7008 -53.8766 65.2632 -174.3162 179.694 -61.2952 60.0256 63.5208 -177.4684 -56.1476 -62.3372 56.6736 177.9944 -147.1414 32.7448 96.8467 -83.2671 -31.2065 148.6797 52.9334 -120.5966 171.23 -2.3 -74.5652 111.9048 -91.3513 34.6296 151.0594 88.1811 -145.8379 -29.4082 62.1335 -117.7646 -65.316 114.7859 179.8048 -0.0933 60.8066 -122.5455 -174.2926 2.3553 -57.498 119.15 -179.9348 0.0633 -0.0284 179.9697 179.9344 0.0322 0.0281 -179.8741 0.0157 179.9758 -179.9825 -0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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= 18145 NPrTT= 91522 LenC2= 15414 LenP2D= 47317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.44D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00293 0.00329 0.00337 0.00462 0.00492 0.00659 0.00731 0.00831 0.01064 0.01403 0.01580 0.02073 0.02147 0.02186 0.02207 0.02279 0.02288 0.02340 0.02448 0.03508 0.03605 0.03834 0.03974 0.04084 0.04091 0.04413 0.04733 0.04799 0.04858 0.05343 0.05372 0.05447 0.05576 0.05665 0.05841 0.05915 0.06432 0.06772 0.07157 0.07393 0.07747 0.08671 0.09467 0.10870 0.12220 0.14158 0.15125 0.15402 0.15806 0.15911 0.15958 0.15993 0.16001 0.16015 0.16035 0.16061 0.16103 0.16214 0.16224 0.16997 0.18458 0.19743 0.21455 0.21737 0.21974 0.22549 0.23148 0.23621 0.24479 0.24602 0.24833 0.24960 0.25050 0.25269 0.25515 0.25843 0.26677 0.27004 0.28878 0.29435 0.29519 0.29905 0.30820 0.31516 0.32061 0.33203 0.33415 0.33701 0.34059 0.34065 0.34107 0.34126 0.34153 0.34329 0.34429 0.34606 0.34929 0.35756 0.35881 0.35967 0.36953 0.37841 0.43021 0.45913 0.46045 0.46879 0.47367 0.50622 0.51188 0.51317 0.51849 0.53243 0.89478 0.92824 0.94029 0.98699 RFO step: Lambda=-8.93372026D-08. 1 2 3 0.00159051 0.00000169 0.00000000 0.00000065 0.00000024 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.61302 3.70190 3.38597 3.39780 2.34485 2.64179 1.88271 2.35652 2.38677 2.63346 1.88273 2.35853 2.80258 2.76144 2.69663 2.72280 2.61257 1.93915 2.98106 2.07211 3.01673 2.91049 2.91768 2.88697 2.08446 2.99071 2.08590 2.08588 2.08965 2.08430 2.09275 2.08542 2.08537 2.95062 2.87357 2.89577 2.08724 2.74433 2.62498 2.61044 2.06413 2.05861 2.05635 1.62399 1.56933 1.91672 1.91136 2.05600 1.64722 2.26038 2.13090 2.06259 2.08818 1.82695 2.04908 1.90001 1.54896 2.02993 2.07371 1.83024 1.88270 1.89756 1.99004 1.91092 1.94664 1.86807 1.92301 1.90985 1.96695 1.89548 1.89967 2.05938 2.04502 1.89118 1.48372 1.99053 1.97087 2.30443 2.39694 1.58073 1.92203 1.92147 1.94969 1.88496 1.88282 1.90128 1.92162 1.92738 1.95314 1.88883 1.88721 1.88385 2.14811 1.92557 2.20941 2.15816 2.11534 2.00858 2.00973 1.88129 1.83866 1.94165 1.91421 1.87087 2.16957 2.14705 1.96609 2.14527 1.93492 2.20289 1.97978 2.14230 2.16100 1.95767 2.08044 2.24500 1.95192 2.07722 2.25404 0.14338 1.82476 -2.03831 0.20263 2.32978 -1.83987 0.00007 -3.12931 -0.00105 3.14043 0.01068 -3.11754 0.03881 -3.11771 -0.53295 -2.59324 1.56409 1.90379 -0.15650 -2.28235 0.71385 -1.43043 2.76471 -1.43532 2.70359 0.61554 -2.94110 0.15596 -0.63686 2.46020 2.41981 -2.12972 0.12467 -0.66239 1.07126 -2.95753 -0.01117 3.08042 3.07018 -0.12141 0.35580 -1.70736 2.60530 2.20429 0.14112 -1.82941 -1.99153 2.22850 0.25797 -0.50480 1.61194 -2.56505 -2.56023 -0.44349 1.66270 1.52852 -2.63792 -0.53173 1.13694 -3.06968 -0.95491 -3.12119 -1.04462 1.07015 -0.94571 1.13086 -3.03756 -3.03934 -0.95455 1.14448 1.25358 -2.94482 -0.84579 -0.96554 1.11925 -3.06490 -2.56586 0.58969 1.63215 -1.49549 -0.47165 2.68390 0.86918 -2.22360 2.94610 -0.14668 -1.34687 1.84353 -2.88412 -0.70546 1.28777 0.30613 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-0.00164 -0.00175 -0.00013 -0.00004 -0.00002 0.00007 -0.00007 0.00002 0.00033 0.00064 0.00038 0.00070 0.00044 0.00076 -0.00001 0.00054 -0.00009 0.00046 -0.00012 0.00054 -0.00004 0.00062 0.00017 0.00028 -0.00038 -0.00027 0.00000 0.00044 -0.00006 0.00000 0.00001 0.00006 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00004 -0.00010 0.00002 0.00002 -0.00002 -0.00013 0.00007 0.00001 0.00009 -0.00006 -0.00004 -0.00004 0.00000 -0.00004 -0.00008 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00006 0.00005 -0.00008 0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00006 -0.00010 -0.00018 0.00030 0.00001 -0.00007 0.00014 -0.00006 -0.00003 -0.00003 -0.00003 -0.00012 -0.00007 0.00012 -0.00003 0.00012 0.00009 0.00005 -0.00002 -0.00008 -0.00002 -0.00002 0.00000 0.00029 0.00002 -0.00002 -0.00019 -0.00012 -0.00001 0.00005 -0.00004 0.00000 0.00005 -0.00004 -0.00005 -0.00002 0.00005 -0.00005 0.00009 0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00017 -0.00006 0.00026 0.00008 -0.00024 -0.00003 0.00020 0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00053 0.00045 0.00048 -0.00058 -0.00052 -0.00049 -0.00019 -0.00061 0.00017 -0.00012 -0.00011 0.00008 -0.00014 0.00026 -0.00041 -0.00032 -0.00024 -0.00048 -0.00039 -0.00031 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00006 0.00027 0.00040 0.00025 0.00038 0.00044 0.00060 0.00069 0.00007 0.00023 0.00032 0.00008 0.00072 0.00044 0.00108 0.00071 0.00038 0.00055 0.00069 0.00036 0.00052 0.00061 0.00028 0.00044 0.00044 0.00051 0.00043 0.00055 0.00062 0.00053 0.00033 0.00040 0.00031 -0.00029 -0.00032 -0.00025 -0.00034 -0.00037 -0.00030 -0.00019 -0.00022 -0.00015 0.00030 0.00026 0.00034 0.00040 0.00036 0.00043 0.00018 0.00014 0.00021 -0.00013 0.00007 -0.00022 -0.00003 -0.00013 0.00006 -0.00027 -0.00041 -0.00023 -0.00037 -0.00045 -0.00060 -0.00136 -0.00124 -0.00141 -0.00197 -0.00185 -0.00203 -0.00026 -0.00017 -0.00015 -0.00007 -0.00023 -0.00014 0.00031 0.00074 0.00038 0.00080 0.00048 0.00090 0.00005 0.00049 -0.00003 0.00041 0.00008 0.00055 0.00016 0.00063 -0.00012 0.00021 -0.00056 -0.00023 3.61302 3.70234 3.38591 3.39781 2.34486 2.64186 1.88270 2.35647 2.38675 2.63343 1.88272 2.35854 2.80255 2.76135 2.69664 2.72282 2.61255 1.93902 2.98113 2.07212 3.01682 2.91042 2.91764 2.88693 2.08446 2.99066 2.08583 2.08588 2.08966 2.08428 2.09277 2.08543 2.08536 2.95060 2.87357 2.89581 2.08718 2.74438 2.62490 2.61045 2.06412 2.05862 2.05636 1.62394 1.56934 1.91672 1.91138 2.05603 1.64722 2.26032 2.13080 2.06240 2.08849 1.82696 2.04901 1.90015 1.54890 2.02991 2.07367 1.83021 1.88258 1.89749 1.99016 1.91089 1.94676 1.86816 1.92305 1.90983 1.96687 1.89547 1.89965 2.05938 2.04531 1.89120 1.48370 1.99034 1.97075 2.30443 2.39699 1.58069 1.92203 1.92152 1.94965 1.88491 1.88281 1.90133 1.92157 1.92746 1.95316 1.88878 1.88720 1.88385 2.14812 1.92552 2.20946 2.15799 2.11528 2.00884 2.00981 1.88105 1.83863 1.94184 1.91422 1.87082 2.16955 2.14707 1.96609 2.14528 1.93491 2.20289 1.97976 2.14238 2.16094 1.95769 2.08042 2.24500 1.95190 2.07722 2.25406 0.14391 1.82520 -2.03784 0.20205 2.32926 -1.84036 -0.00011 -3.12991 -0.00088 3.14031 0.01057 -3.11746 0.03867 -3.11745 -0.53337 -2.59357 1.56385 1.90331 -0.15689 -2.28266 0.71385 -1.43043 2.76472 -1.43527 2.70364 0.61560 -2.94083 0.15636 -0.63661 2.46058 2.42025 -2.12912 0.12536 -0.66233 1.07149 -2.95721 -0.01109 3.08114 3.07063 -0.12033 0.35652 -1.70697 2.60584 2.20497 0.14148 -1.82889 -1.99092 2.22878 0.25841 -0.50435 1.61246 -2.56462 -2.55969 -0.44287 1.66323 1.52885 -2.63753 -0.53142 1.13665 -3.07000 -0.95516 -3.12152 -1.04499 1.06985 -0.94590 1.13064 -3.03771 -3.03904 -0.95429 1.14481 1.25398 -2.94446 -0.84536 -0.96536 1.11939 -3.06469 -2.56598 0.58976 1.63193 -1.49551 -0.47178 2.68396 0.86890 -2.22402 2.94587 -0.14705 -1.34733 1.84293 -2.88548 -0.70670 1.28635 0.30416 2.48294 -1.80719 1.29934 -1.80686 -0.84738 2.32961 -2.91419 0.26279 1.99448 -1.16222 -2.06978 1.05670 0.02296 -3.13375 -3.11118 0.04585 -0.00175 -3.12790 3.11095 -0.04382 0.00103 3.12945 0.00163 -3.13950 3.12760 -0.01353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.007738 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.761384e-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 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 37 18 19 22 41 22 11 13 15 14 19 35 14 26 13 16 17 18 27 15 28 29 30 31 32 33 34 20 21 22 36 23 24 25 38 39 40 1.9119 1.959 1.7918 1.798 1.2408 1.398 0.9963 1.247 1.263 1.3936 0.9963 1.2481 1.4831 1.4613 1.427 1.4408 1.3825 1.0262 1.5775 1.0965 1.5964 1.5402 1.544 1.5277 1.1031 1.5826 1.1038 1.1038 1.1058 1.103 1.1074 1.1036 1.1035 1.5614 1.5206 1.5324 1.1045 1.4522 1.3891 1.3814 1.0923 1.0894 1.0882 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 24 18 22 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 29 29 30 12 12 12 32 32 33 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 12 25 37 41 13 15 15 19 35 35 9 14 26 14 26 26 13 16 17 16 17 17 12 18 27 18 27 27 11 15 28 15 28 28 9 14 14 29 30 31 30 31 31 32 33 34 33 34 34 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 38 38 21 39 39 23 40 40 93.0476 89.9159 109.8201 109.5128 117.8003 94.3788 129.5102 122.0915 118.1775 119.6441 104.6766 117.4038 108.8627 88.7487 116.3066 118.8146 104.8651 107.8707 108.7222 114.0209 109.4879 111.534 107.0325 110.1802 109.4263 112.698 108.6033 108.8431 117.9938 117.1707 108.3566 85.0108 114.0492 112.9225 132.0343 137.3344 90.5689 110.1244 110.0921 111.7089 108.0005 107.8778 108.9352 110.1009 110.4305 111.9067 108.2221 108.1292 107.9366 123.0779 110.327 126.5901 123.6537 121.1999 115.0832 115.1493 107.79 105.3473 111.2483 109.6759 107.193 124.3075 123.0172 112.6485 122.9149 110.8625 126.2164 113.4329 122.745 123.8161 112.1659 119.2004 128.6293 111.8366 119.0162 129.1473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 12 11 11 11 25 25 24 24 37 37 41 41 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 35 35 35 14 14 35 35 1 1 1 9 9 9 26 26 26 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 27 27 10 10 11 11 28 28 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 38 1 1 1 1 1 1 2 2 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 11 11 11 12 12 12 24 24 25 25 18 18 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 14 26 13 16 17 21 39 23 40 5 13 8 20 1 14 26 1 14 26 12 18 27 12 18 27 3 14 3 14 11 15 28 11 15 28 6 20 6 20 10 15 28 10 15 28 10 15 28 9 18 27 9 18 27 9 18 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 5 4 5 4 5 3 9 3 9 3 9 21 22 36 21 22 36 23 24 23 24 23 24 7 8 7 8 7 8 25 38 25 38 2 39 2 39 2 40 2 8.215 104.5508 -116.7868 11.6096 133.4866 -105.4167 0.0042 -179.2962 -0.0601 179.9331 0.6119 -178.6218 2.2239 -178.6314 -30.536 -148.5817 89.616 109.0791 -8.9667 -130.7689 40.9008 -81.9576 158.406 -82.2375 154.9041 35.2678 -168.5125 8.9358 -36.4893 140.959 138.6449 -122.024 7.143 -37.9522 61.3788 -169.4542 -0.6401 176.4951 175.9086 -6.9562 20.3861 -97.8244 149.2725 126.2963 8.0858 -104.8172 -114.106 127.6835 14.7804 -28.9226 92.3576 -146.9664 -146.6906 -25.4103 95.2656 87.5778 -151.1419 -30.466 65.1417 -175.8797 -54.7125 -178.8308 -59.8522 61.3149 -54.1849 64.7937 -174.0392 -174.1415 -54.6918 65.5737 71.8248 -168.7255 -48.46 -55.3213 64.1284 -175.606 -147.0128 33.7869 93.5152 -85.6851 -27.0234 153.7764 49.8001 -127.4032 168.799 -8.4042 -77.1702 105.6265 -165.2479 -40.4201 73.7836 17.5399 142.3678 -103.4285 74.4615 -103.5154 -48.5426 133.4804 -166.958 15.065 114.2575 -66.6324 -118.6112 60.4989 1.2877 -179.6022 -178.2606 2.5988 -0.0986 -179.2392 178.2397 -2.5421 0.0503 179.2685 0.1003 -179.892 179.2304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958331 0.000000 4.384611 7.313798 0.000000 4.624793 8.697543 4.993958 0.000000 3.610823 8.429009 4.840644 2.279475 0.000000 3.621929 5.549076 5.299452 7.775196 6.274294 0.000000 6.375176 6.118440 6.694880 10.389655 9.192127 3.221982 0.000000 6.351849 4.791131 7.856482 10.799782 9.665158 3.730861 2.270044 0.000000 2.623696 6.910493 2.359085 3.458674 2.663118 4.640013 7.059214 7.796557 0.000000 3.053676 5.179964 3.192358 6.488733 5.539642 2.320343 3.935408 4.781732 3.193610 0.000000 1.832685 6.360874 3.300387 4.458632 3.047256 3.376773 6.151140 6.751999 1.463636 2.570525 0.000000 1.861243 5.433023 3.952084 3.310606 3.291360 5.240536 7.653045 7.722321 2.393770 3.948497 2.708744 0.000000 2.740944 6.803699 3.131243 2.349065 2.417195 5.656249 8.088093 8.548646 1.444817 4.171357 2.500042 1.545193 0.000000 2.862692 6.322656 2.552617 5.521073 4.373740 2.888431 5.060991 6.058190 2.075543 1.469088 1.537577 3.619824 3.359625 0.000000 3.347310 6.859853 1.209861 4.577703 3.979085 4.395768 6.286583 7.306519 1.363790 2.524945 2.096078 3.248912 2.507037 1.541171 0.000000 2.770942 5.814963 5.400739 3.238380 3.584111 6.373524 8.901439 8.690684 3.710548 5.373288 3.943924 1.532202 2.578891 5.066144 4.727979 0.000000 2.745239 4.611705 3.815814 4.370246 4.723134 5.481011 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0.81418 0.72670 0.67429 0.91946 0.92958 0.86728 0.20679 0.21614 0.11952 1.17455 0.81382 0.81075 0.18108 0.85543 0.74841 0.87174 0.09973 0.14985 0.10762 1.17450 0.81402 0.78937 0.23817 0.86943 0.76741 0.86085 0.06456 0.12952 0.03282 1.17417 0.81388 0.71925 0.72097 0.86505 0.89884 0.93075 0.11697 0.07634 0.17693 1.17430 0.81399 0.75525 0.28885 0.82510 0.88495 0.92102 0.21285 -0.24864 -0.28755 1.17457 0.81388 0.80722 0.19614 0.90830 0.80295 0.75081 0.14574 0.06713 0.16993 1.17432 0.81406 0.75432 0.48973 0.79118 0.90524 0.94922 0.19778 -0.02308 0.17060 1.17424 0.81408 0.73847 0.78669 0.86021 0.84612 0.97470 0.32231 0.09149 0.25613 1.17432 0.81416 0.75684 0.64283 0.83775 0.95489 0.86242 0.31316 0.14643 0.09640 0.51252 0.15006 0.50802 0.17603 0.51413 0.17505 0.51126 0.25017 0.51158 0.25750 0.51264 0.23717 0.51387 0.26579 0.51020 0.24397 0.51616 0.25769 0.49602 0.18246 0.51212 0.23141 0.47659 0.13675 0.51226 0.20764 0.51248 0.19833 0.51096 0.21278 0.47641 0.13727 2.8218 -2.1639 -2.2444 4.2051 -148.7049 -154.0761 -167.0547 -18.0758 8.4520 0.9854 7.9070 2.5358 -10.4428 -18.0758 8.4520 0.9854 198.5820 98.9154 -1.9390 -21.5993 63.1075 0.0472 -29.4052 4.7892 33.8317 16.7988 -7640.5635 -2960.7922 -1084.6629 -779.9071 150.7452 -213.1494 -68.4586 -56.9153 -18.8974 -1750.0526 -1686.3829 -721.6139 -62.9115 -38.8204 -57.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.091072 0.000000 4.411105 6.624825 0.000000 4.750829 9.158326 5.264889 0.000000 3.753805 8.759257 5.191449 2.326435 0.000000 5.308285 6.260523 4.566479 8.552150 7.241020 0.000000 7.499848 5.843585 7.292444 11.503042 10.312664 3.509947 0.000000 6.218464 5.462060 7.271946 10.563328 9.085254 3.342043 2.321633 0.000000 2.700327 6.768089 2.438689 3.599123 2.881410 4.969012 7.976776 7.213146 0.000000 3.204975 4.679069 3.301526 6.796110 5.758855 2.332788 4.707752 4.099452 3.314382 0.000000 1.911928 6.208300 3.365870 4.567610 3.192552 4.232832 7.138080 6.049420 1.483062 2.588106 0.000000 1.958962 5.855328 4.009869 3.322304 3.359268 6.521618 8.861675 7.906038 2.459763 4.322937 2.809138 0.000000 2.826755 7.025745 3.257308 2.402511 2.481971 6.334932 9.143010 8.318349 1.461293 4.441493 2.521183 1.596386 0.000000 2.986697 5.879144 2.632939 5.719174 4.582343 2.852984 5.900186 5.206638 2.141455 1.440843 1.577508 3.831969 3.489307 0.000000 3.387799 6.339594 1.240842 4.808717 4.282460 4.066322 7.015323 6.623316 1.426994 2.581330 2.135170 3.336945 2.612476 1.582614 0.000000 2.839255 6.629828 5.492193 3.202721 3.532299 7.914260 10.149848 9.006739 3.774422 5.720407 4.007885 1.540163 2.631021 5.247181 4.828580 0.000000 2.857103 5.066198 3.767122 4.331387 4.791952 6.627082 8.589698 7.965575 3.216809 4.353261 3.715084 1.543970 2.564532 4.208142 3.503609 2.549829 0.000000 3.608145 8.309254 4.525213 1.397976 1.247017 7.297423 10.282895 9.254052 2.451444 5.595949 3.230057 2.600872 1.527720 4.482052 3.809919 2.880232 3.872147 0.000000 4.469268 5.018367 4.204974 8.105484 6.946293 1.263025 3.431550 3.095465 4.554240 1.382511 3.776666 5.702745 5.775846 2.470615 3.674473 7.081032 5.669036 6.879433 0.000000 5.215791 4.120941 5.266077 9.224759 8.193089 2.465033 2.410645 2.483117 5.787633 2.485873 5.004615 6.475632 6.842024 3.851176 4.896663 7.776812 6.185479 8.048897 1.561401 0.000000 4.688639 2.649170 5.583834 8.991935 8.110646 3.758791 3.482387 3.094250 5.851049 2.825003 5.048185 5.932448 6.638728 4.251610 5.165901 7.076649 5.518810 7.884167 2.601604 1.520629 0.000000 6.231513 5.054364 6.609512 10.406715 9.134299 2.845891 1.393569 1.248083 6.946534 3.665015 5.976371 7.715295 8.072543 4.895199 6.145535 8.940924 7.574667 9.154473 2.499639 1.532375 2.519811 0.000000 4.358794 2.643654 6.389193 9.000531 7.951045 4.491877 4.276869 3.088906 6.112314 3.405966 5.078963 5.869805 6.774117 4.678688 5.745967 6.780145 5.690777 7.856420 3.397736 2.628817 1.452239 3.096512 0.000000 5.052756 1.791778 5.591934 9.054069 8.520060 4.763429 4.368913 4.417229 6.149466 3.526680 5.618773 5.907475 6.730820 4.869009 5.407752 7.018290 5.152062 8.099268 3.574042 2.558080 1.389079 3.702826 2.364773 0.000000 4.509942 1.798041 6.937006 9.072061 8.253016 5.759285 5.456364 4.400861 6.578533 4.328484 5.665347 5.802460 6.965155 5.507828 6.347862 6.493469 5.477136 8.053736 4.589623 3.812962 2.369128 4.392856 1.381383 2.536526 0.000000 2.492667 7.042119 4.253278 4.712455 2.856081 4.585829 7.593059 6.289554 2.200727 3.358771 1.096515 3.514622 3.105711 2.314797 3.022438 4.435931 4.648876 3.315145 4.342696 5.636234 5.765696 6.397207 5.634773 6.489337 6.281983 0.000000 3.742099 7.348561 3.019174 2.446453 3.297029 6.813499 9.573298 8.980642 2.103402 4.957336 3.419156 2.211033 1.103051 4.058145 2.812468 3.158110 2.580015 2.153876 6.258237 7.274933 7.091980 8.602897 7.392803 7.010298 7.537274 4.090457 0.000000 3.910390 6.734436 3.149034 6.307332 4.962962 2.382745 5.782711 5.137597 2.821123 2.072721 2.264100 4.817581 4.266605 1.103813 2.254743 6.181997 5.280078 5.046544 2.529752 4.076620 4.797909 4.874976 5.257703 5.575869 6.253169 2.568771 4.820191 0.000000 3.046564 6.087620 6.131548 4.283641 4.522994 8.229235 10.128075 8.938295 4.577108 5.969570 4.596643 2.181810 3.581322 5.747261 5.483616 1.103798 2.752858 3.964065 7.282179 7.774255 6.882847 8.905915 6.454878 6.740834 5.964068 5.065633 4.073542 6.738103 0.000000 3.843622 7.351918 5.750327 2.808357 3.861775 8.694087 10.996149 9.979076 4.245069 6.504988 4.786168 2.182891 2.878866 5.952151 5.271997 1.105793 2.838083 2.990678 7.883910 8.599452 7.920827 9.837036 7.731278 7.740268 7.405150 5.236715 3.057848 6.874412 1.787603 0.000000 2.969464 7.300990 5.998650 3.086569 2.936227 8.085509 10.465808 9.136146 3.940961 6.027555 3.988833 2.201210 2.913986 5.423771 5.179598 1.102962 3.516362 2.642908 7.353282 8.155058 7.533346 9.200084 7.110816 7.653337 6.916044 4.138308 3.650340 6.241592 1.783923 1.797457 0.000000 3.857738 5.866044 4.189850 4.145450 5.137572 7.571489 9.557544 9.038526 3.837830 5.352742 4.600495 2.187582 2.899569 5.107657 4.155349 2.763720 1.107435 4.052408 6.653924 7.170454 6.514351 8.597874 6.740118 6.018991 6.447322 5.487825 2.544047 6.138320 3.024475 2.601297 3.809540 0.000000 2.972708 4.239820 4.593237 5.229253 5.546208 6.863479 8.420986 7.738795 4.071751 4.543112 4.249403 2.188883 3.528036 4.704315 4.285949 2.837527 1.103555 4.741182 5.779363 6.041364 5.131191 7.386894 5.162381 4.650200 4.720775 5.162294 3.668736 5.806816 2.591748 3.267766 3.815442 1.791245 0.000000 3.098218 4.857857 2.847801 4.804882 5.113340 5.843033 7.828389 7.432832 2.930784 3.663640 3.505050 2.207488 2.731474 3.586658 2.771291 3.518711 1.103531 4.224326 4.915560 5.457566 4.965230 6.911007 5.396790 4.586503 5.377630 4.553350 2.625173 4.636199 3.796810 3.823080 4.379064 1.790175 1.784852 0.000000 2.767471 3.762311 3.587091 6.710019 5.855109 3.237171 4.998147 4.322077 3.492885 1.026156 2.806806 3.867752 4.335746 2.127289 2.931354 5.197552 3.719183 5.580785 2.089908 2.608452 2.359129 3.904451 2.829807 2.841706 3.513254 3.689193 4.840105 2.990930 5.293830 6.003857 5.615715 4.763523 3.716874 3.123330 0.000000 5.940311 4.423712 5.218970 9.638416 8.791675 2.819411 2.368219 3.315552 6.191358 3.045415 5.633324 6.961207 7.241360 4.323688 5.108504 8.333001 6.480575 8.537650 2.137952 1.104522 2.159468 2.137463 3.507324 2.668001 4.519800 6.352716 7.523629 4.520198 8.359237 9.064979 8.805538 7.373135 6.382330 5.631003 3.192634 0.000000 5.402927 9.998486 6.139570 0.996286 2.418799 9.227336 12.252606 11.207452 4.353360 7.560099 5.190267 4.144538 3.279076 6.428007 5.624672 3.808316 5.258330 1.972667 8.844200 10.009370 9.796448 11.126369 9.726047 9.926607 9.807464 5.147198 3.422379 6.927678 4.851513 3.419371 3.447167 5.082720 6.102520 5.769801 7.513695 10.471115 0.000000 4.486358 3.701838 6.800407 9.188953 7.883891 4.351309 4.257735 2.525939 6.274745 3.602177 5.058361 6.220174 7.029799 4.741786 6.016452 7.079586 6.291066 7.961079 3.456724 2.920100 2.240115 2.956722 1.092289 3.389487 2.186498 5.412906 7.762904 5.157994 6.809346 8.095867 7.247864 7.378102 5.844735 6.038038 3.256661 3.952098 9.838068 0.000000 5.684463 2.510326 5.407351 9.289692 8.941276 4.984995 4.552339 5.079258 6.384255 3.898706 6.071671 6.275844 6.967550 5.162433 5.467458 7.468361 5.336362 8.415088 3.891142 2.928953 2.237324 4.161590 3.421962 1.089372 3.597472 7.015019 7.086878 5.838657 7.259424 8.078099 8.187874 6.079825 4.937124 4.627395 3.335620 2.608131 10.207138 4.403922 0.000000 4.769606 2.513001 7.740567 9.311465 8.463190 6.633262 6.349305 5.059870 7.115122 5.164264 6.143940 6.083565 7.366750 6.221093 7.070105 6.532440 5.886861 8.325565 5.502904 4.816530 3.425974 5.251384 2.233900 3.594924 1.088173 6.655975 8.004254 6.977186 5.876222 7.470382 6.875569 6.823321 5.045961 5.974248 4.345038 5.579366 9.984522 2.677036 4.631239 0.000000 8.186921 6.576809 8.175571 12.265792 10.952713 4.117666 0.996297 2.407310 8.740532 5.495340 7.814344 9.653049 9.934105 6.632443 7.837326 10.901614 9.461434 11.007579 4.196207 3.283765 4.268551 1.965235 4.843902 5.222524 6.027162 8.168200 10.418329 6.426319 10.865780 11.786213 11.154986 10.454115 9.274162 8.735431 5.815441 3.358396 12.979084 4.653181 5.474681 6.826726 0.000000 0.3280687 0.1149443 0.0981525 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= 277 278 278 280 281 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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= 18145 NPrTT= 91522 LenC2= 15128 LenP2D= 46041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.70D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 286 286 286 286 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1935.89746584704 -1935.60232787805 0.295137968987 -1936.30837381190 -0.706045933848 -1936.20033228260 0.108041529298 -1936.49924421574 -0.298911933136 -1936.56398802625 -0.064743810516 -1936.56533120615 -0.001343179901 -1936.56556194594 -0.000230739790 -1936.56562748728 -0.000065541339 -1936.56563163353 -0.000004146247 -1936.56570304592 -0.000071412390 -1936.56570613570 -0.000003089783 -1936.56570421102 0.000001924682 -1936.56570690909 -0.000002698069 -1936.56570697372 -0.000000064634 -1936.56570697780 -0.000000004081 -1936.56570697795 -0.000000000143 -1936.56570697800 -0.000000000056 -1936.56570697804 -0.000000000034 -1936.56570698 19 1.931280251651e+03 -9.913478916816e+03 3.369017528582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11019584e+00 -8.51342187e-01 -8.83017696e-01 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 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016918041 -0.011910907 0.031998341 0.004607045 -0.051034664 -0.029223562 0.008838702 0.016348825 -0.057031478 0.017537016 -0.013520792 -0.018950776 0.002484972 0.015126355 0.038139925 0.004149360 0.011373418 0.043642130 0.011717910 0.024821587 -0.009974343 -0.028074495 -0.019916035 0.014700008 0.021626655 -0.006569701 -0.000395833 0.000902379 0.008323090 0.004801631 0.001417250 0.004783175 0.013191031 -0.000661142 -0.022734059 -0.013138458 0.008712776 0.014302512 0.000370602 -0.034211810 0.020462748 -0.005177005 -0.026331503 -0.003018946 0.018835080 0.005198630 -0.002258752 0.003041901 0.003628324 -0.000218660 -0.007766019 -0.004658925 -0.014675609 -0.014468196 0.007135603 0.002008214 -0.036010157 0.000346257 -0.008574180 -0.013882779 -0.003504275 0.037782680 0.001327701 0.020665116 -0.003258903 -0.002460898 -0.000395289 -0.012182708 0.016338523 0.002196034 0.014140053 -0.024445442 -0.001658731 -0.000355985 0.035544680 -0.001839441 -0.006151628 0.005945678 0.000884821 -0.003653748 -0.003976737 -0.005178734 0.002868609 0.005903699 -0.004819580 -0.001649111 0.000255175 0.004350272 -0.001340971 -0.005108896 0.001425715 0.002019826 0.005212961 0.005541994 -0.002870721 -0.005148810 -0.003738340 -0.001842745 0.003649828 -0.002889316 0.005468002 -0.001167579 0.003358112 -0.000163055 -0.003853428 -0.000135996 0.002453611 -0.004918480 0.009898948 0.000287547 0.007985041 -0.000608899 0.004578107 0.003727784 -0.000837994 0.001655875 -0.004628626 -0.000212270 -0.003905413 0.002757928 -0.009949112 0.003003058 0.004357852 0.057031478 0.014875099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1936.60905895763 -1936.60923263059 -0.000173672964 -1936.60922928542 0.000003345175 -1936.60973838577 -0.000509100354 -1936.60973725710 0.000001128678 -1936.60973919987 -0.000001942771 -1936.60974134638 -0.000002146510 -1936.60974147573 -0.000000129352 -1936.60974148015 -0.000000004422 -1936.60974148148 -0.000000001332 -1936.60974148169 -0.000000000206 -1936.60974148159 0.000000000093 -1936.60974148 12 1.929383058421e+03 -9.735541187011e+03 3.281062347290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.133718 -88.098535 -18.838161 -18.821317 -18.794228 -18.777096 -18.776849 -18.750065 -14.060839 -14.046976 -10.064971 -10.051528 -10.027237 -10.021516 -9.991976 -9.987946 -9.985001 -9.974526 -9.953601 -9.945822 -9.943038 -9.942703 -9.922358 -9.913660 -9.912399 -7.735211 -7.699233 -5.756986 -5.752172 -5.747125 -5.722327 -5.718319 -5.708305 -1.044613 -1.028419 -0.988668 -0.966556 -0.965600 -0.948179 -0.925485 -0.866977 -0.824762 -0.788383 -0.751689 -0.735051 -0.683487 -0.679798 -0.669133 -0.661475 -0.648015 -0.607161 -0.587929 -0.576961 -0.553813 -0.539001 -0.535495 -0.513905 -0.506984 -0.497029 -0.482685 -0.468362 -0.463133 -0.453835 -0.442960 -0.436757 -0.432458 -0.427248 -0.417716 -0.410728 -0.400883 -0.395803 -0.389732 -0.387185 -0.383537 -0.374165 -0.372063 -0.366541 -0.363061 -0.358571 -0.357702 -0.351174 -0.350274 -0.349044 -0.342616 -0.333304 -0.330091 -0.326786 -0.321237 -0.303135 -0.299050 -0.284576 -0.262611 -0.258778 -0.251144 -0.242527 -0.239552 -0.232146 -0.227060 -0.218178 -0.212305 -0.083054 -0.072813 -0.066247 -0.058042 -0.042480 -0.037881 -0.012839 -0.009101 0.002213 0.014316 0.033637 0.037839 0.056833 0.063530 0.071199 0.083957 0.091476 0.092153 0.095233 0.104969 0.106036 0.113671 0.114783 0.121672 0.123533 0.128042 0.135098 0.141952 0.143375 0.148584 0.159490 0.163618 0.171058 0.179676 0.183757 0.184623 0.192065 0.198749 0.209948 0.216141 0.222314 0.230821 0.234813 0.239318 0.241472 0.248902 0.250656 0.256736 0.265286 0.269028 0.277334 0.284529 0.289553 0.290400 0.297189 0.300793 0.310374 0.317941 0.326163 0.331954 0.338474 0.341711 0.345606 0.350953 0.358388 0.368584 0.376518 0.379710 0.389118 0.392448 0.398211 0.407751 0.419188 0.431097 0.435668 0.437047 0.444073 0.449907 0.452424 0.459139 0.465743 0.480888 0.483582 0.491345 0.496823 0.502062 0.513192 0.520037 0.526251 0.534981 0.547487 0.551032 0.558982 0.572657 0.586423 0.591188 0.595306 0.600171 0.612324 0.621436 0.627874 0.642050 0.657667 0.660969 0.672896 0.682558 0.691133 0.700282 0.709090 0.732055 0.740370 0.752641 0.755155 0.775389 0.781590 0.785518 0.801068 0.814405 0.815725 0.831962 0.834261 0.852073 0.869458 0.877502 0.885710 0.897065 0.906354 0.908727 0.926109 0.935607 0.943855 0.968193 0.972725 0.981454 0.986784 1.003257 1.014607 1.026923 1.036236 1.053193 1.060711 1.080025 1.108017 1.112306 1.120120 1.139919 1.145553 1.162365 1.169999 1.196492 1.217940 1.239986 1.261352 1.285385 1.361792 1.377739 1.390175 1.502269 1.555434 1.613437 1.624761 1.678873 1.705913 1.711196 1.727718 5.073679 5.097751 5.160229 5.179948 5.200675 5.255820 7.340493 7.455457 22.317643 22.360081 22.427490 22.434570 22.473350 22.497607 22.506942 22.513301 22.579435 22.609451 22.628140 22.630067 22.642132 22.663436 22.699210 31.487138 31.499463 41.444295 41.444878 41.515496 41.520209 41.528597 41.558793 191.585037 191.699321 121.096100 121.096091 29.115768 29.115891 29.116694 29.116729 29.116876 29.117265 22.044204 22.044327 15.956339 15.957374 15.956021 15.957446 15.956734 15.957772 15.961413 15.956727 15.954475 15.954259 15.955324 15.955226 15.954702 15.955896 15.955881 18.392008 18.393191 17.454357 17.460344 17.469925 17.454208 17.459683 17.473049 2.509193 2.512184 2.446110 2.469668 2.846452 2.855130 2.034805 2.121206 1.681552 1.503629 1.673248 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0.43280 0.39119 0.20542 1.15941 0.83072 0.84063 0.71686 1.00978 1.06314 0.95593 0.13604 0.28218 0.08487 1.15913 0.83112 0.82496 0.71672 0.94901 1.01250 1.16255 0.07279 0.17589 0.45755 1.17449 0.81400 0.72686 0.75124 0.81312 0.81422 0.91517 0.11693 0.12761 0.22505 1.17461 0.81392 0.72102 0.66472 0.78853 0.85478 0.83598 0.13145 0.05613 0.08165 1.17433 0.81398 0.73499 0.61293 0.84265 0.81605 0.95069 0.01206 0.04061 0.18200 1.17433 0.81405 0.73330 0.60882 0.81458 0.93903 0.85135 0.02285 0.11550 0.08429 1.17466 0.81392 0.79571 0.28969 0.83280 0.74747 0.86737 0.14873 0.16286 0.06178 1.17423 0.81428 0.72346 0.70481 0.90482 0.88277 0.92820 0.17003 0.15063 0.22066 1.17426 0.81424 0.72518 0.69433 0.92056 0.93014 0.85644 0.22509 0.22117 0.10921 1.17467 0.81382 0.81007 0.23976 0.83785 0.72426 0.86136 0.09727 0.16914 0.09416 1.17455 0.81409 0.79118 0.27043 0.87602 0.85422 0.74511 0.04988 0.05050 0.15268 1.17422 0.81393 0.71965 0.71980 0.86254 0.87887 0.92970 0.09349 0.03314 0.18708 1.17436 0.81401 0.74973 0.37936 0.81426 0.88228 0.90209 0.26015 -0.22520 -0.24880 1.17468 0.81390 0.80798 0.24943 0.81905 0.73676 0.86135 0.12160 0.13971 0.07804 1.17438 0.81408 0.75366 0.50318 0.78310 0.89384 0.94238 0.21538 -0.04180 0.17731 1.17439 0.81408 0.73766 0.80520 0.82672 0.81192 0.96638 0.31176 0.10344 0.22434 1.17444 0.81416 0.75320 0.67406 0.81989 0.95206 0.82189 0.30626 0.14188 0.08791 0.51113 0.15640 0.50525 0.19140 0.50281 0.18403 0.50838 0.25733 0.50687 0.26138 0.50905 0.24020 0.50815 0.27079 0.50774 0.25253 0.51022 0.23362 0.48089 0.16136 0.50460 0.20563 0.47041 0.14216 0.50537 0.20185 0.50700 0.20549 0.50688 0.22351 0.47156 0.14574 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 S S O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.187363 0.288381 -0.167788 -0.413515 -0.199212 -0.244735 -0.399517 -0.224718 -0.079561 -0.362218 -0.478690 -0.122785 -0.180294 -0.158103 0.104998 -0.673890 -0.670617 0.177649 0.221338 -0.412427 0.497749 0.197504 -0.215521 -0.775879 -0.545726 0.332469 0.303351 0.313153 0.234292 0.231746 0.250744 0.221062 0.239724 0.256158 0.357753 0.289768 0.387421 0.292771 0.287501 0.269611 0.382690 0.00000 9.95009141e-01 -2.05436667e+00 -2.77331271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5291 -5.2217 -0.7049 5.8446 -133.8407 -164.9586 -170.0536 -7.8891 4.4535 2.8313 22.4436 -8.6743 -13.7693 -7.8891 4.4535 2.8313 130.4334 24.3142 13.8981 21.8852 31.5468 16.3795 -6.1092 3.9236 30.8822 11.5275 -7790.1942 -3058.3041 -1220.8006 -290.6290 -72.5516 307.3986 -159.5567 -105.9848 -104.3958 -2011.4641 -1970.5361 -733.1859 -60.9661 -95.8500 92.7169 0 -1936.6097415 8.77E-9 2.382E-5 16.6862337,-6.4491145,-10.2371191,-5.8653352,3.3110708,2.1050303 C01 [X(C15H16N2O6S2)] 0.9950091 -2.0543667 -0.2773313 @ -0.000050858 -0.000010572 0.000036354 -0.000018725 0.000040255 0.000011147 0.000001749 0.000005734 -0.000013046 0.000006852 0.000001258 0.000006662 -0.000003505 -0.000007842 -0.000023725 0.000012701 -0.000010469 0.000018320 0.000001716 0.000006587 -0.000000743 0.000010048 0.000009596 -0.000004555 0.000014166 0.000014198 0.000043053 -0.000056788 -0.000059251 0.000053495 0.000001661 -0.000034988 -0.000007947 0.000073619 -0.000037083 -0.000037412 -0.000008074 0.000038342 -0.000006319 -0.000001871 0.000049164 -0.000014406 0.000011048 -0.000023948 -0.000023726 -0.000013172 0.000018111 0.000004232 -0.000005075 0.000019788 0.000018600 0.000000201 0.000005509 0.000019041 -0.000020752 0.000006179 -0.000067195 -0.000008528 -0.000024319 0.000011438 0.000004364 -0.000013289 -0.000061340 -0.000021030 0.000004662 0.000019443 0.000046150 0.000024988 0.000024966 -0.000031400 -0.000045756 0.000034440 0.000021266 -0.000024615 -0.000038927 0.000007376 0.000012577 0.000003108 -0.000004962 0.000006631 -0.000002412 -0.000006594 -0.000035915 0.000000480 0.000001351 -0.000000515 -0.000003572 0.000005199 -0.000002549 -0.000008217 -0.000000041 0.000001140 -0.000001162 0.000007798 -0.000000673 -0.000008268 -0.000009192 -0.000007448 -0.000004528 0.000002165 0.000003935 -0.000002936 0.000030024 0.000084248 0.000005314 0.000001779 -0.000006191 0.000021440 -0.000004323 0.000002211 -0.000009091 -0.000025557 -0.000018574 0.000002034 0.000025942 0.000011390 -0.000004473 0.000000858 -0.000001192 0.000006948 0.000002413 -0.000001316 0.000003489 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036921 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H16N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.30029999999977 0 1 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12450.inp" -scrdir="/scratch/" chk=000036921-Freq.chk nprocshared=8 mem=31GB #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 000036921 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 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000070 0.085619 0.026954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.962036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2588.4860589100 298 688 298 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.091072 0.000000 4.411105 6.624825 0.000000 4.750828 9.158326 5.264889 0.000000 3.753805 8.759257 5.191449 2.326435 0.000000 5.308285 6.260522 4.566480 8.552150 7.241020 0.000000 7.499848 5.843585 7.292445 11.503042 10.312664 3.509947 0.000000 6.218465 5.462059 7.271946 10.563328 9.085254 3.342043 2.321633 0.000000 2.700327 6.768089 2.438689 3.599123 2.881410 4.969012 7.976776 7.213146 0.000000 3.204976 4.679070 3.301526 6.796110 5.758855 2.332788 4.707753 4.099452 3.314381 0.000000 1.911928 6.208300 3.365870 4.567610 3.192552 4.232832 7.138080 6.049420 1.483062 2.588106 0.000000 1.958963 5.855328 4.009869 3.322304 3.359268 6.521619 8.861676 7.906039 2.459763 4.322938 2.809139 0.000000 2.826755 7.025745 3.257309 2.402511 2.481971 6.334932 9.143010 8.318349 1.461292 4.441493 2.521183 1.596386 0.000000 2.986697 5.879144 2.632940 5.719173 4.582343 2.852985 5.900186 5.206639 2.141454 1.440843 1.577508 3.831969 3.489306 0.000000 3.387799 6.339594 1.240842 4.808716 4.282460 4.066323 7.015324 6.623316 1.426994 2.581330 2.135170 3.336945 2.612476 1.582614 0.000000 2.839254 6.629828 5.492193 3.202721 3.532298 7.914260 10.149848 9.006739 3.774422 5.720407 4.007885 1.540163 2.631020 5.247181 4.828579 0.000000 2.857103 5.066198 3.767122 4.331387 4.791952 6.627082 8.589698 7.965575 3.216809 4.353261 3.715084 1.543970 2.564532 4.208142 3.503609 2.549829 0.000000 3.608145 8.309254 4.525214 1.397975 1.247017 7.297423 10.282895 9.254053 2.451444 5.595949 3.230057 2.600872 1.527720 4.482052 3.809919 2.880232 3.872147 0.000000 4.469268 5.018367 4.204975 8.105484 6.946293 1.263025 3.431550 3.095465 4.554240 1.382511 3.776666 5.702746 5.775846 2.470616 3.674474 7.081032 5.669036 6.879433 0.000000 5.215792 4.120941 5.266078 9.224759 8.193089 2.465033 2.410645 2.483116 5.787633 2.485873 5.004615 6.475633 6.842024 3.851176 4.896664 7.776812 6.185479 8.048898 1.561400 0.000000 4.688640 2.649170 5.583834 8.991935 8.110646 3.758791 3.482387 3.094249 5.851049 2.825004 5.048185 5.932449 6.638728 4.251610 5.165901 7.076650 5.518811 7.884167 2.601604 1.520630 0.000000 6.231513 5.054363 6.609513 10.406715 9.134298 2.845891 1.393570 1.248082 6.946533 3.665015 5.976371 7.715295 8.072543 4.895199 6.145535 8.940923 7.574666 9.154473 2.499638 1.532375 2.519810 0.000000 4.358794 2.643654 6.389193 9.000530 7.951044 4.491876 4.276869 3.088905 6.112313 3.405965 5.078963 5.869805 6.774117 4.678688 5.745967 6.780144 5.690777 7.856420 3.397735 2.628817 1.452239 3.096512 0.000000 5.052756 1.791777 5.591934 9.054069 8.520060 4.763429 4.368913 4.417229 6.149466 3.526681 5.618774 5.907476 6.730820 4.869010 5.407753 7.018290 5.152062 8.099268 3.574042 2.558080 1.389079 3.702826 2.364773 0.000000 4.509943 1.798041 6.937006 9.072061 8.253015 5.759285 5.456364 4.400860 6.578532 4.328484 5.665348 5.802461 6.965155 5.507828 6.347861 6.493469 5.477136 8.053737 4.589622 3.812962 2.369128 4.392855 1.381383 2.536526 0.000000 2.492667 7.042119 4.253278 4.712455 2.856081 4.585829 7.593059 6.289554 2.200727 3.358771 1.096515 3.514623 3.105711 2.314797 3.022438 4.435932 4.648876 3.315145 4.342696 5.636234 5.765696 6.397207 5.634772 6.489337 6.281984 0.000000 3.742099 7.348561 3.019174 2.446454 3.297030 6.813499 9.573298 8.980642 2.103402 4.957336 3.419156 2.211033 1.103051 4.058145 2.812467 3.158110 2.580015 2.153876 6.258237 7.274933 7.091980 8.602896 7.392802 7.010298 7.537274 4.090457 0.000000 3.910390 6.734436 3.149034 6.307332 4.962962 2.382746 5.782712 5.137598 2.821123 2.072720 2.264099 4.817581 4.266605 1.103813 2.254743 6.181996 5.280078 5.046544 2.529752 4.076620 4.797909 4.874976 5.257702 5.575869 6.253169 2.568771 4.820191 0.000000 3.046564 6.087620 6.131547 4.283641 4.522993 8.229235 10.128075 8.938295 4.577108 5.969570 4.596644 2.181810 3.581321 5.747261 5.483616 1.103798 2.752857 3.964065 7.282179 7.774255 6.882847 8.905915 6.454878 6.740834 5.964069 5.065633 4.073541 6.738103 0.000000 3.843622 7.351918 5.750327 2.808357 3.861775 8.694088 10.996149 9.979076 4.245069 6.504988 4.786168 2.182891 2.878866 5.952151 5.271997 1.105793 2.838083 2.990679 7.883911 8.599453 7.920827 9.837036 7.731278 7.740268 7.405151 5.236716 3.057849 6.874412 1.787602 0.000000 2.969463 7.300990 5.998649 3.086569 2.936227 8.085509 10.465808 9.136145 3.940961 6.027554 3.988833 2.201209 2.913985 5.423770 5.179597 1.102962 3.516361 2.642908 7.353282 8.155058 7.533346 9.200083 7.110815 7.653336 6.916044 4.138308 3.650340 6.241591 1.783923 1.797457 0.000000 3.857738 5.866044 4.189850 4.145451 5.137573 7.571490 9.557545 9.038526 3.837830 5.352742 4.600496 2.187582 2.899569 5.107657 4.155350 2.763720 1.107435 4.052409 6.653924 7.170454 6.514351 8.597874 6.740118 6.018992 6.447322 5.487825 2.544047 6.138320 3.024475 2.601297 3.809540 0.000000 2.972708 4.239820 4.593237 5.229253 5.546208 6.863479 8.420986 7.738795 4.071750 4.543112 4.249403 2.188883 3.528036 4.704314 4.285948 2.837527 1.103554 4.741182 5.779363 6.041364 5.131191 7.386894 5.162381 4.650199 4.720776 5.162295 3.668736 5.806816 2.591748 3.267766 3.815442 1.791245 0.000000 3.098218 4.857857 2.847801 4.804882 5.113339 5.843033 7.828389 7.432832 2.930783 3.663640 3.505050 2.207488 2.731474 3.586658 2.771290 3.518711 1.103532 4.224326 4.915560 5.457566 4.965230 6.911007 5.396789 4.586503 5.377630 4.553350 2.625173 4.636199 3.796810 3.823080 4.379063 1.790176 1.784852 0.000000 2.767471 3.762310 3.587092 6.710018 5.855109 3.237171 4.998147 4.322077 3.492885 1.026157 2.806806 3.867752 4.335746 2.127290 2.931354 5.197551 3.719183 5.580785 2.089908 2.608453 2.359129 3.904451 2.829806 2.841707 3.513254 3.689193 4.840105 2.990930 5.293829 6.003857 5.615714 4.763523 3.716873 3.123329 0.000000 5.940312 4.423711 5.218970 9.638416 8.791675 2.819411 2.368218 3.315552 6.191358 3.045415 5.633325 6.961208 7.241360 4.323689 5.108504 8.333001 6.480575 8.537651 2.137952 1.104522 2.159467 2.137463 3.507324 2.668002 4.519799 6.352716 7.523629 4.520199 8.359237 9.064979 8.805538 7.373135 6.382330 5.631003 3.192635 0.000000 5.402927 9.998486 6.139570 0.996286 2.418799 9.227337 12.252607 11.207452 4.353360 7.560099 5.190268 4.144538 3.279076 6.428007 5.624672 3.808316 5.258330 1.972667 8.844200 10.009370 9.796449 11.126369 9.726047 9.926608 9.807464 5.147198 3.422379 6.927678 4.851513 3.419371 3.447168 5.082721 6.102520 5.769801 7.513695 10.471115 0.000000 4.486358 3.701837 6.800407 9.188953 7.883890 4.351308 4.257736 2.525940 6.274745 3.602177 5.058361 6.220174 7.029798 4.741786 6.016452 7.079585 6.291065 7.961079 3.456724 2.920100 2.240115 2.956722 1.092288 3.389487 2.186497 5.412906 7.762903 5.157994 6.809346 8.095867 7.247863 7.378101 5.844735 6.038038 3.256661 3.952098 9.838067 0.000000 5.684464 2.510326 5.407352 9.289692 8.941275 4.984995 4.552339 5.079258 6.384255 3.898707 6.071671 6.275844 6.967550 5.162433 5.467458 7.468360 5.336362 8.415088 3.891142 2.928953 2.237323 4.161589 3.421962 1.089371 3.597471 7.015019 7.086878 5.838657 7.259424 8.078099 8.187873 6.079825 4.937124 4.627395 3.335620 2.608131 10.207138 4.403921 0.000000 4.769607 2.513001 7.740568 9.311465 8.463190 6.633262 6.349305 5.059870 7.115122 5.164264 6.143940 6.083565 7.366750 6.221094 7.070106 6.532440 5.886861 8.325566 5.502904 4.816530 3.425974 5.251383 2.233900 3.594924 1.088174 6.655975 8.004254 6.977186 5.876223 7.470383 6.875569 6.823321 5.045961 5.974248 4.345038 5.579366 9.984522 2.677036 4.631238 0.000000 8.186921 6.576809 8.175571 12.265792 10.952713 4.117666 0.996297 2.407310 8.740532 5.495340 7.814344 9.653049 9.934105 6.632444 7.837326 10.901614 9.461434 11.007579 4.196207 3.283764 4.268551 1.965235 4.843902 5.222524 6.027162 8.168200 10.418329 6.426319 10.865780 11.786213 11.154986 10.454115 9.274162 8.735430 5.815441 3.358396 12.979084 4.653181 5.474681 6.826726 0.000000 C15H16N2O6S2 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 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3280687 0.1149443 0.0981525 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= 18145 NPrTT= 91522 LenC2= 15128 LenP2D= 46041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.70D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 286 286 286 286 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1935.96124601060 -1935.43789769447 0.523348316136 -1936.26842694858 -0.830529254113 -1936.32109975220 -0.052672803617 -1936.59170432325 -0.270604571051 -1936.60559402112 -0.013889697876 -1936.60888141852 -0.003287397398 -1936.60941084440 -0.000529425883 -1936.60952505469 -0.000114210281 -1936.60953172289 -0.000006668202 -1936.60975963298 -0.000227910095 -1936.60975833548 0.000001297500 -1936.60976024149 -0.000001906006 -1936.60976046137 -0.000000219876 -1936.60976052846 -0.000000067096 -1936.60976053669 -0.000000008230 -1936.60976053716 -0.000000000464 -1936.60976053722 -0.000000000067 -1936.60976053727 -0.000000000045 -1936.60976054 19 1.929382848923e+03 -9.735541117231e+03 3.281062448861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073080. IVT= 289704 IEndB= 289704 NGot= 4160749568 MDV= 3168041789 LenX= 3168041789 LenY= 3167952544 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= 44551 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005795737. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 3.69D+02 4.32D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.91D+02 2.25D+00. 123 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 9.42D-01 7.84D-02. 123 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.07D-03 5.07D-03. 104 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 2.75D-07 3.80D-05. 21 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 5.05D-11 5.25D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 8.93D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 620 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.893 27.858 221.311 0.668 2.935 190.226 348.881 67.542 433.927 7.905 15.969 449.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3879.300S Thu May 4 20:24:42 2017 -88.13373 -88.09851 -18.83816 -18.82132 -18.79423 -18.77710 -18.77685 -18.75007 -14.06084 -14.04699 -10.06497 -10.05153 -10.02724 -10.02152 -9.99198 -9.98793 -9.98500 -9.97452 -9.95360 -9.94584 -9.94305 -9.94272 -9.92237 -9.91366 -9.91240 -7.73522 -7.69921 -5.75699 -5.75218 -5.74713 -5.72231 -5.71830 -5.70829 -1.04461 -1.02842 -0.98866 -0.96656 -0.96560 -0.94818 -0.92548 -0.86698 -0.82477 -0.78838 -0.75169 -0.73505 -0.68348 -0.67981 -0.66913 -0.66148 -0.64801 -0.60716 -0.58793 -0.57696 -0.55381 -0.53900 -0.53550 -0.51391 -0.50699 -0.49703 -0.48269 -0.46836 -0.46313 -0.45384 -0.44296 -0.43675 -0.43246 -0.42725 -0.41772 -0.41073 -0.40088 -0.39580 -0.38973 -0.38719 -0.38354 -0.37416 -0.37207 -0.36654 -0.36306 -0.35857 -0.35770 -0.35117 -0.35027 -0.34904 -0.34262 -0.33330 -0.33009 -0.32678 -0.32125 -0.30313 -0.29904 -0.28458 -0.26261 -0.25878 -0.25115 -0.24253 -0.23955 -0.23215 -0.22706 -0.21818 -0.21230 -0.08305 -0.07283 -0.06625 -0.05805 -0.04249 -0.03789 -0.01284 -0.00912 0.00221 0.01432 0.03363 0.03783 0.05684 0.06354 0.07119 0.08397 0.09145 0.09214 0.09522 0.10496 0.10603 0.11367 0.11478 0.12167 0.12353 0.12804 0.13511 0.14196 0.14337 0.14858 0.15948 0.16363 0.17107 0.17966 0.18375 0.18461 0.19206 0.19874 0.20994 0.21615 0.22231 0.23081 0.23478 0.23930 0.24145 0.24887 0.25065 0.25669 0.26529 0.26899 0.27731 0.28453 0.28955 0.29037 0.29718 0.30076 0.31034 0.31793 0.32616 0.33192 0.33848 0.34170 0.34560 0.35095 0.35836 0.36860 0.37654 0.37969 0.38912 0.39245 0.39819 0.40772 0.41917 0.43109 0.43568 0.43702 0.44408 0.44991 0.45243 0.45914 0.46575 0.48090 0.48358 0.49133 0.49678 0.50204 0.51320 0.52002 0.52623 0.53496 0.54746 0.55103 0.55898 0.57267 0.58644 0.59119 0.59531 0.60016 0.61232 0.62144 0.62787 0.64206 0.65762 0.66096 0.67290 0.68256 0.69117 0.70030 0.70908 0.73203 0.74038 0.75264 0.75515 0.77538 0.78159 0.78551 0.80106 0.81440 0.81571 0.83197 0.83428 0.85208 0.86945 0.87750 0.88572 0.89708 0.90634 0.90872 0.92612 0.93558 0.94384 0.96816 0.97270 0.98143 0.98678 1.00326 1.01460 1.02692 1.03623 1.05320 1.06071 1.08003 1.10801 1.11231 1.12012 1.13992 1.14556 1.16236 1.17001 1.19650 1.21792 1.23998 1.26133 1.28539 1.36179 1.37776 1.39019 1.50227 1.55542 1.61345 1.62477 1.67887 1.70592 1.71120 1.72773 5.07368 5.09773 5.16025 5.17997 5.20067 5.25583 7.34049 7.45548 22.31764 22.36008 22.42749 22.43457 22.47335 22.49762 22.50693 22.51330 22.57944 22.60945 22.62813 22.63007 22.64213 22.66343 22.69920 31.48713 31.49946 41.44430 41.44488 41.51550 41.52021 41.52860 41.55879 191.58503 191.69934 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 S S O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.187664 0.288455 -0.167744 -0.413529 -0.199241 -0.244731 -0.399529 -0.224714 -0.079592 -0.362292 -0.478714 -0.123555 -0.179964 -0.158083 0.104915 -0.673845 -0.670453 0.177666 0.221341 -0.412184 0.497610 0.197440 -0.215423 -0.775949 -0.545803 0.332469 0.303353 0.313155 0.234300 0.231757 0.250763 0.221065 0.239705 0.256179 0.357793 0.289721 0.387414 0.292727 0.287553 0.269612 0.382689 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 S S O O O O O O N N C C C C C C C C C C C C C C C 0.187664 0.288455 -0.167744 -0.026115 -0.199241 -0.244731 -0.016841 -0.224714 -0.079592 -0.004499 -0.146245 -0.123555 0.123389 0.155072 0.104915 0.042976 0.046496 0.177666 0.221341 -0.122463 0.497610 0.197440 0.077304 -0.488396 -0.276192 0.00000 1.18474647e+00 1.97060596e+00 1.11751392e-03 2.38892984e+02 2.78576078e+01 2.21310806e+02 6.68169226e-01 2.93472718e+00 1.90226023e+02 -5.0880 -1.3150 -0.0022 -0.0021 -0.0015 2.7738 8.7736 23.3950 29.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5861 23.2193 29.5306 34.0309 46.7070 50.3424 60.2501 64.7692 70.5798 103.6337 108.2561 127.4758 138.8354 148.7383 196.8083 215.4441 226.6948 240.8627 258.6433 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