Gaussian 09 GINC-KIMIK2027 CBGUSER 000269649 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.67059999999975 0 1 AuxInfo=1/0/N:14,12,13,10,11,22,23,24,25,21,20,17,19,18,9,26,15,16,1,7,6,5,8,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,24.1,25.1,26.1/rA:45ClO1O1O1NNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s9;s9;s10;s11;s12s13;s5s7;s2s5s6;s15;s6;s1s17;s7;s19s20;s18;s18;s22;s23;s8s24s25;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3164.inp" -scrdir="/scratch/" chk=000269649.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269649 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 19 16 8 8 9 15 16 16 18 39 15 20 26 10 11 27 12 28 29 13 30 31 14 32 33 14 34 35 36 37 17 19 38 22 23 21 21 40 41 24 42 25 43 26 44 26 45 1.72 1.2201 1.2226 1.2217 1.5212 1.4176 1.4466 1.4097 1.419 1.0462 1.3777 1.3579 1.4674 1.5388 1.5388 1.1321 1.5358 1.1058 1.1069 1.5344 1.1078 1.1102 1.535 1.1078 1.1068 1.5349 1.1067 1.1082 1.107 1.1066 1.4194 1.3887 1.0976 1.4192 1.4103 1.3986 1.3995 1.0986 1.0877 1.3867 1.0892 1.3884 1.0983 1.4078 1.0966 1.4072 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 9 9 15 16 16 18 15 3 3 4 5 5 5 10 10 11 9 9 9 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 14 14 34 12 12 12 13 13 36 5 5 7 2 2 5 15 15 19 6 6 22 1 1 17 7 7 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 8 8 24 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 16 18 39 39 20 4 26 26 10 11 27 11 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 7 17 17 5 6 6 19 38 38 22 23 23 17 21 21 21 40 40 20 41 41 24 42 42 25 43 43 26 44 44 26 45 45 24 25 25 120.5551 113.4495 125.9939 124.5952 118.9876 116.4095 119.4094 124.3887 117.7324 117.879 111.0005 111.4497 106.0871 112.6907 107.7186 107.538 109.259 112.0168 110.1785 109.3782 110.2007 105.7611 109.5748 109.8645 111.2712 110.2844 109.7472 106.0511 111.4105 110.015 109.5634 109.8758 109.9705 105.8552 111.488 109.6284 109.8636 110.0154 109.9106 105.7761 111.4474 109.8254 109.8161 109.8542 109.8167 105.9322 117.7072 121.8126 120.4776 117.6869 122.8349 119.4732 118.2974 120.8628 120.8254 116.2908 123.523 120.1862 119.059 119.1829 121.7569 123.077 115.5793 121.3423 116.9609 121.5641 121.474 119.7651 120.532 119.7029 119.7646 120.4078 119.8271 119.7441 120.8436 119.4123 119.8878 120.6303 119.4819 119.5727 119.7752 120.6521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 15 15 15 16 16 16 9 9 16 16 9 9 15 15 18 18 39 39 16 16 39 39 20 20 15 15 3 3 4 4 5 5 5 11 11 11 27 27 27 5 5 5 10 10 10 27 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 5 5 7 7 15 15 38 38 6 6 23 23 6 6 22 22 1 1 17 17 7 7 40 40 18 18 42 42 18 18 43 43 22 22 44 44 23 23 45 45 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 15 15 20 20 26 26 26 26 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 11 27 10 11 27 7 17 7 17 2 6 2 6 2 5 2 5 22 23 22 23 5 17 21 40 24 25 24 25 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 19 38 19 38 1 21 1 21 24 42 24 42 25 43 25 43 20 41 20 41 19 41 19 41 26 44 26 44 26 45 26 45 8 25 8 25 8 24 8 24 -50.2395 76.257 -166.9823 129.3331 -104.1704 12.5903 154.2566 -26.3397 -25.2588 154.1449 16.7142 -162.4935 -163.7407 17.0517 6.4867 -174.3484 -174.5619 4.6031 179.6012 -0.4454 0.6253 -179.4213 -179.7391 0.8489 0.5373 -179.8893 -0.0259 -179.9928 179.9934 0.0265 -177.0939 61.547 -55.8891 57.0983 -64.2608 178.3032 -61.3569 177.284 59.8479 177.5921 56.2802 -60.8577 -56.843 -178.1549 64.7071 61.7179 -59.5941 -176.732 -55.8096 66.2966 -177.7251 67.1357 -170.7581 -54.7798 -177.001 -54.8947 61.0835 55.1477 177.2162 -66.9502 176.2061 -61.7254 54.1082 -67.3146 54.7539 170.5875 56.0801 -65.8927 177.999 -66.1065 171.9208 55.8124 177.7596 55.7869 -60.3214 -55.6825 66.2736 -177.601 -177.5273 -55.5713 60.5541 66.3884 -171.6556 -55.5302 179.1583 -2.2099 -1.4543 177.1775 -179.6834 0.7172 1.6842 -177.9152 179.9681 0.0392 0.013 -179.9159 179.9862 -0.2904 -0.0621 179.6612 -179.0215 0.6166 0.5775 -179.7845 -1.243 179.1185 179.2075 -0.431 0.0683 -179.9577 179.9977 -0.0282 0.029 179.998 -179.6959 0.273 179.9314 -0.1021 -0.0431 179.9235 -179.9806 0.0529 0.0501 -179.9164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15741 LenP2D= 48518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.31D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00453 0.00486 0.00583 0.00800 0.00966 0.01277 0.01419 0.01510 0.01639 0.01722 0.01816 0.01864 0.01911 0.01938 0.02007 0.02027 0.02040 0.02085 0.02098 0.02105 0.02123 0.02135 0.02148 0.02156 0.02166 0.02201 0.02503 0.03759 0.03906 0.04018 0.04264 0.04732 0.04751 0.04822 0.04838 0.05254 0.05469 0.05531 0.05615 0.05987 0.06657 0.07805 0.07915 0.08059 0.08084 0.08104 0.08149 0.08673 0.08899 0.09614 0.11872 0.11969 0.14104 0.14949 0.15723 0.15909 0.15973 0.16000 0.16006 0.16009 0.16071 0.16219 0.18831 0.19938 0.21227 0.21948 0.22324 0.22402 0.23113 0.23130 0.24255 0.24450 0.24942 0.24998 0.25001 0.25120 0.25470 0.26480 0.26846 0.27634 0.27865 0.28144 0.28860 0.28972 0.29566 0.29829 0.30777 0.31716 0.32707 0.32773 0.32821 0.32853 0.32910 0.32934 0.32944 0.32959 0.33039 0.33463 0.33803 0.33842 0.34015 0.34067 0.34240 0.34901 0.35073 0.35315 0.38395 0.38774 0.40218 0.40842 0.41236 0.41607 0.43616 0.43859 0.44130 0.44420 0.44698 0.45916 0.46652 0.48238 0.48632 0.52215 0.55854 0.63901 0.72588 0.94431 0.95080 1.82197 RFO step: Lambda=-1.39773859D-08. 1 2 0.00061447 0.00000016 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A77 A78 A79 A80 A81 A82 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 D119 D120 D121 D122 D123 D124 3.43016 2.39378 2.44850 2.44635 2.85612 2.66506 2.76891 2.61305 2.65792 2.02251 2.60423 2.56821 2.78204 2.93168 2.93063 2.08799 2.92976 2.08994 2.09070 2.93060 2.09092 2.08984 2.92468 2.09556 2.09098 2.92487 2.09098 2.09571 2.09786 2.09107 2.70531 2.64256 2.05186 2.70044 2.69659 2.66677 2.65678 2.06855 2.06196 2.64663 2.07072 2.65422 2.06074 2.67374 2.06527 2.67059 2.06598 2.12213 1.97288 2.18816 2.21626 1.96273 2.10419 2.10397 2.15824 2.06151 2.06344 1.99122 1.99163 1.78321 1.98901 1.83860 1.84280 1.90860 1.96866 1.90138 1.89620 1.92378 1.86484 1.90596 1.90263 1.96906 1.92398 1.89688 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0.00004 0.00015 0.00018 0.00017 0.00005 0.00008 0.00006 0.00013 0.00016 0.00014 -0.00009 -0.00009 -0.00005 0.00003 0.00003 0.00008 -0.00002 -0.00001 0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00014 -0.00013 -0.00012 -0.00015 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00002 -0.00005 -0.00007 -0.00004 0.00010 0.00009 0.00006 0.00011 0.00010 0.00007 0.00012 0.00011 0.00008 -0.00005 -0.00005 0.00007 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00007 0.00000 0.00008 0.00005 0.00013 -0.00004 0.00001 -0.00005 0.00000 0.00006 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 -0.00010 -0.00006 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00006 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00000 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-0.00016 -0.00048 -0.00052 -0.00020 -0.00016 -0.00004 0.00000 0.00001 0.00001 -0.00017 -0.00017 0.00006 -0.00009 0.00003 0.00003 -0.00002 -0.00002 0.00005 0.00005 0.00015 0.00020 0.00018 0.00002 0.00006 0.00005 0.00008 0.00012 0.00011 -0.00006 -0.00004 0.00002 0.00009 0.00010 0.00017 0.00005 0.00007 0.00013 -0.00005 -0.00002 -0.00004 -0.00008 -0.00006 -0.00007 -0.00007 -0.00004 -0.00006 -0.00013 -0.00012 -0.00015 -0.00017 -0.00016 -0.00018 -0.00021 -0.00019 -0.00022 -0.00002 -0.00006 -0.00003 -0.00002 -0.00006 -0.00003 -0.00004 -0.00008 -0.00005 0.00010 0.00010 0.00007 0.00011 0.00011 0.00008 0.00013 0.00014 0.00010 -0.00008 -0.00001 0.00008 0.00015 0.00003 0.00000 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 0.00005 0.00011 0.00005 0.00011 -0.00009 -0.00004 -0.00007 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00007 -0.00006 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 3.43015 2.39379 2.44852 2.44637 2.85615 2.66507 2.76895 2.61301 2.65789 2.02249 2.60423 2.56819 2.78198 2.93170 2.93064 2.08798 2.92974 2.08995 2.09070 2.93057 2.09094 2.08984 2.92467 2.09556 2.09098 2.92486 2.09099 2.09570 2.09786 2.09108 2.70530 2.64256 2.05184 2.70046 2.69657 2.66677 2.65677 2.06855 2.06195 2.64662 2.07072 2.65422 2.06074 2.67374 2.06527 2.67059 2.06598 2.12210 1.97295 2.18813 2.21623 1.96269 2.10426 2.10402 2.15822 2.06151 2.06345 1.99129 1.99167 1.78312 1.98900 1.83860 1.84275 1.90861 1.96864 1.90139 1.89617 1.92380 1.86486 1.90598 1.90259 1.96908 1.92397 1.89691 1.86500 1.94598 1.90664 1.91224 1.90453 1.92787 1.86466 1.94665 1.91173 1.90653 1.92728 1.90467 1.86506 1.94059 1.91047 1.91967 1.90955 1.91891 1.86300 2.06959 2.13209 2.08151 2.08782 2.17747 2.01789 2.06969 2.12706 2.08643 2.03027 2.17219 2.08073 2.06819 2.08113 2.13387 2.15700 2.02329 2.10289 2.02029 2.13821 2.12468 2.11073 2.08256 2.08990 2.09229 2.08074 2.11015 2.07499 2.12495 2.08324 2.09167 2.11238 2.07914 2.08072 2.08651 2.11595 -1.19204 1.13690 3.11655 1.94456 -2.00969 -0.03004 -3.10755 0.03545 0.03968 -3.10050 -0.01873 3.12156 3.11765 -0.02526 -0.00679 3.13619 3.13607 -0.00414 3.13645 -0.00527 -0.00650 3.13496 3.14148 -0.00148 -0.00103 3.14091 0.00013 -3.14098 3.14152 0.00041 -2.98656 1.18465 -0.88295 0.96643 -1.14554 3.07004 -1.04528 3.12594 1.05833 2.98588 0.88292 -1.18593 -0.96729 -3.07026 1.14408 1.04197 -1.06099 -3.12985 -0.95624 1.15018 -3.09585 1.19919 -2.97758 -0.94043 -3.04611 -0.93970 1.09746 0.95999 3.09895 -1.14695 3.04982 -1.09441 0.94287 -1.19478 0.94418 2.98146 0.99109 -1.12069 3.12085 -1.11656 3.05485 1.01320 3.12171 1.00994 -1.03171 -0.99384 1.11848 -3.12404 -3.12386 -1.01154 1.02912 1.11419 -3.05667 -1.01601 -3.14089 0.00620 0.00213 -3.13397 -3.13968 -0.00036 -0.00345 3.13588 -3.14144 -0.00046 0.00027 3.14125 -3.14151 0.00051 -0.00005 -3.14121 3.13736 -0.00272 -0.00195 3.14116 0.00271 -3.14039 -3.13924 0.00085 -0.00019 3.14133 -3.14117 0.00035 -0.00026 3.14137 3.14090 -0.00065 -3.14123 -0.00012 0.00044 3.14154 3.14145 0.00035 -0.00018 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.002822 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.032166e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 19 16 8 8 9 15 16 16 18 39 15 20 26 10 11 27 12 28 29 13 30 31 14 32 33 14 34 35 36 37 17 19 38 22 23 21 21 40 41 24 42 25 43 26 44 26 45 1.8152 1.2667 1.2957 1.2946 1.5114 1.4103 1.4652 1.3828 1.4065 1.0703 1.3781 1.359 1.4722 1.5514 1.5508 1.1049 1.5504 1.106 1.1064 1.5508 1.1065 1.1059 1.5477 1.1089 1.1065 1.5478 1.1065 1.109 1.1101 1.1065 1.4316 1.3984 1.0858 1.429 1.427 1.4112 1.4059 1.0946 1.0911 1.4005 1.0958 1.4046 1.0905 1.4149 1.0929 1.4132 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 9 9 15 16 16 18 15 3 3 4 5 5 5 10 10 11 9 9 9 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 14 14 34 12 12 12 13 13 36 5 5 7 2 2 5 15 15 19 6 6 22 1 1 17 7 7 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 8 8 24 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 16 18 39 39 20 4 26 26 10 11 27 11 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 7 17 17 5 6 6 19 38 38 22 23 23 17 21 21 21 40 40 20 41 41 24 42 42 25 43 43 26 44 44 26 45 45 24 25 25 121.589 113.0379 125.3725 126.9823 112.4563 120.5614 120.5485 123.6579 118.1158 118.2263 114.0883 114.112 102.1703 113.9617 105.344 105.5849 109.3546 112.7961 108.9413 108.644 110.2247 106.8476 109.2033 109.0127 112.8187 110.2359 108.6831 106.859 111.4979 109.2428 109.5639 109.1195 110.4583 106.8376 111.5312 109.5367 109.2355 110.4248 109.1312 106.8605 111.1861 109.4636 109.9874 109.4073 109.9475 106.7435 118.577 122.1579 119.2651 119.6184 124.7649 115.6167 118.5831 121.8668 119.5494 116.3257 124.4558 119.2185 118.5002 119.2395 122.2602 123.5865 115.9264 120.4871 115.7565 122.5099 121.7336 120.9347 119.322 119.7433 119.8792 119.2176 120.9033 118.8887 121.752 119.3593 119.8431 121.0311 119.1259 119.2155 119.5486 121.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 15 15 15 16 16 16 9 9 16 16 9 9 15 15 18 18 39 39 16 16 39 39 20 20 15 15 3 3 4 4 5 5 5 11 11 11 27 27 27 5 5 5 10 10 10 27 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 5 5 7 7 15 15 38 38 6 6 23 23 6 6 22 22 1 1 17 17 7 7 40 40 18 18 42 42 18 18 43 43 22 22 44 44 23 23 45 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 15 15 20 20 26 26 26 26 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 11 27 10 11 27 7 17 7 17 2 6 2 6 2 5 2 5 22 23 22 23 5 17 21 40 24 25 24 25 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 19 38 19 38 1 21 1 21 24 42 24 42 25 43 25 43 20 41 20 41 19 41 19 41 26 44 26 44 26 45 26 45 8 25 8 25 8 24 8 -68.2776 65.1541 178.585 111.4557 -115.1125 -1.6817 -178.0653 2.0068 2.2356 -177.6923 -1.0658 178.861 178.6557 -1.4175 -0.3779 179.6996 179.6856 -0.2369 179.7051 -0.302 -0.363 179.6298 179.9905 -0.0795 -0.0604 179.9588 0.0087 -179.9634 179.9928 0.0207 -171.1264 67.8644 -50.6001 55.371 -65.6381 175.8974 -59.8948 179.096 60.6315 171.0821 50.5901 -67.9501 -55.4266 -175.9186 65.5412 59.6976 -60.7944 -179.3346 -54.7856 65.9016 -177.3772 68.7131 -170.5997 -53.8785 -174.5253 -53.8381 62.8831 55.0113 177.5639 -65.707 174.7513 -62.6961 54.033 -68.4443 54.1083 170.8374 56.7865 -64.2072 178.8132 -63.9728 175.0334 58.0539 178.8635 57.8697 -59.1098 -56.9485 64.0783 -178.9984 -178.9903 -57.9634 58.9599 63.8308 -175.1424 -58.2191 -179.9552 0.3556 0.1174 -179.5718 -179.8925 -0.0206 -0.1959 179.676 -179.9883 -0.0228 0.0185 179.9839 -179.9983 0.023 -0.0056 -179.9844 179.7628 -0.1536 -0.1081 179.9754 0.152 -179.9308 -179.8681 0.0491 -0.0114 179.9842 -179.9767 0.0188 -0.0138 179.9873 179.9646 -0.0343 -179.9801 -0.0085 0.0242 179.9958 179.9927 0.0212 -0.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.67059999999975 AuxInfo=1/0/N:14,12,13,10,11,22,23,24,25,21,20,17,19,18,9,26,15,16,1,7,6,5,8,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,24.1,25.1,26.1/rA:45ClO1O1O1NNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s9;s9;s10;s11;s12s13;s5s7;s2s5s6;s15;s6;s1s17;s7;s19s20;s18;s18;s22;s23;s8s24s25;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.353172 0.000000 12.785711 7.469623 0.000000 13.055149 6.814919 2.162034 0.000000 5.163195 2.285041 8.745579 8.547436 0.000000 6.896012 2.311028 6.320674 6.352963 2.467077 0.000000 4.496852 4.163662 8.498131 8.890891 2.392458 2.713691 0.000000 12.320186 6.527058 1.222570 1.221691 8.011785 5.673940 8.070408 0.000000 5.461831 2.661781 9.872049 9.425798 1.521186 3.776008 3.754936 9.034044 0.000000 5.235095 3.971406 10.880149 10.562070 2.521870 4.725965 4.116081 10.108519 1.538834 0.000000 5.262803 3.423355 10.690939 10.121377 2.528588 4.751873 4.590165 9.807609 1.538767 2.561774 0.000000 6.143781 4.849666 12.028624 11.509505 3.865584 6.046204 5.641947 11.176423 2.507156 1.535825 2.974176 0.000000 6.160350 4.423150 11.864754 11.117076 3.872039 6.069828 5.992586 10.913570 2.510874 2.977322 1.534448 2.536715 0.000000 5.975503 5.308317 12.722585 12.096589 4.364953 6.708251 6.239429 11.822477 2.932377 2.536959 2.536875 1.534996 1.534857 0.000000 3.996606 3.600727 9.209262 9.302188 1.417612 2.995125 1.377706 8.624248 2.552678 3.018856 3.252115 4.485122 4.642934 4.924482 0.000000 6.465836 1.220077 7.418235 7.117318 1.446607 1.409659 2.955320 6.624497 2.481544 3.640839 3.437481 4.834846 4.689447 5.393736 2.552002 0.000000 2.684593 4.692875 10.542678 10.621907 2.479069 4.382143 2.428276 9.961182 2.996256 3.155291 3.180669 4.414537 4.428931 4.548688 1.419417 3.802892 0.000000 8.231463 2.883101 4.946128 4.947380 3.800837 1.419015 3.995407 4.257100 4.976394 6.001241 5.877579 7.224292 7.127462 7.882367 4.395008 2.504439 5.761546 0.000000 1.719980 5.937014 11.128090 11.434474 3.724590 5.235839 2.776891 10.672589 4.361971 4.312614 4.515115 5.538040 5.690795 5.668953 2.410813 4.938068 1.388687 6.571580 0.000000 3.975349 5.504463 9.230084 9.851236 3.640483 3.943273 1.357880 8.942806 4.880276 5.028664 5.556554 6.525344 6.934177 7.057619 2.362028 4.300114 2.764771 5.095922 2.385216 0.000000 2.694462 6.315782 10.555811 11.115817 4.215188 5.095746 2.424177 10.241634 5.180249 5.157046 5.582454 6.526828 6.860661 6.862282 2.798341 5.178112 2.434911 6.325672 1.398556 1.399477 0.000000 8.763788 4.283325 4.120394 4.722765 4.866872 2.410722 4.390301 3.755510 6.175600 7.065585 7.110745 8.382174 8.423692 9.105427 5.149350 3.745564 6.499849 1.419166 7.074041 5.218207 6.551804 0.000000 9.194486 2.768821 4.724617 4.128362 4.438277 2.492581 5.188768 3.759453 5.315337 6.484523 6.082149 7.499937 7.164416 8.070085 5.325101 2.998301 6.634717 1.410291 7.599008 6.369261 7.521021 2.452681 0.000000 10.107841 5.241195 2.734794 3.575121 6.152722 3.690094 5.768841 2.484784 7.389917 8.332606 8.282063 9.586111 9.547061 10.302356 6.513814 4.923939 7.857215 2.427130 8.430241 6.543816 7.877878 1.386707 2.816741 0.000000 10.483172 4.101308 3.575910 2.741124 5.821144 3.743847 6.396286 2.486815 6.690567 7.848372 7.420926 8.828393 8.460787 9.403446 6.653820 4.384300 7.969513 2.420862 8.874801 7.491914 8.698979 2.813189 1.388376 2.445798 0.000000 10.896311 5.166338 2.305988 2.307020 6.553627 4.206786 6.639950 1.467398 7.610922 8.676474 8.417295 9.785332 9.564095 10.436387 7.162743 5.179451 8.507192 2.789702 9.243077 7.567250 8.856281 2.416998 2.419669 1.407784 1.407177 0.000000 6.592479 2.139919 9.491906 8.856915 2.133114 3.787789 4.460852 8.575482 1.132139 2.170296 2.167824 2.734606 2.740062 3.288285 3.433971 2.436702 4.086691 4.766540 5.446023 5.700696 6.166436 6.067694 4.847078 7.163654 6.167790 7.206235 0.000000 4.228508 4.701145 11.375596 11.213186 2.814812 5.096118 3.857283 10.676113 2.206048 1.105808 2.879127 2.169927 3.419384 2.835263 2.768463 4.154650 2.485542 6.464295 3.453688 4.512715 4.390065 7.409898 7.113195 8.739938 8.491584 9.219622 3.114988 0.000000 5.792597 4.034534 10.472306 10.249094 2.742533 4.503741 4.020685 9.751285 2.183620 1.106852 3.516344 2.181257 3.975545 3.496925 3.228029 3.624040 3.671556 5.724824 4.700019 4.956999 5.288045 6.692561 6.277960 7.940275 7.596169 8.337475 2.499586 1.764329 0.000000 5.838566 3.059347 10.131017 9.458747 2.749635 4.545125 4.812042 9.209601 2.180261 3.514572 1.107814 3.969862 2.181837 3.497861 3.590941 3.264440 3.709868 5.497624 5.014334 5.835234 5.977402 6.768597 5.546751 7.845109 6.822464 7.868263 2.490688 3.886677 4.345534 0.000000 4.254728 4.205422 11.170330 10.759003 2.808451 5.109466 4.379052 10.360224 2.200003 2.873665 1.110245 3.421804 2.176781 2.844337 3.023058 3.953280 2.503763 6.329565 3.706826 5.119211 4.902312 7.443562 6.711290 8.676219 8.059233 8.947409 3.110725 2.750454 3.879520 1.772016 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3.405505 2.183598 2.819620 1.109001 2.179584 5.172913 4.669774 5.303257 6.980980 6.623116 7.483943 7.652362 8.285571 6.993500 9.395914 8.278368 9.380810 2.508175 4.127082 4.192594 2.486394 3.084583 2.632526 3.827766 1.779338 0.000000 5.420635 5.921598 13.349926 12.900154 4.664679 7.048150 6.392308 12.478308 3.360012 2.835729 2.834797 2.184652 2.184009 1.110139 5.020374 5.840106 4.353754 8.328064 5.386249 7.090773 6.725079 9.449269 8.738132 10.747981 10.128947 11.042505 3.942869 2.689449 3.857966 3.856488 2.686566 3.095245 2.515165 2.514469 3.095038 0.000000 7.175721 6.031535 13.683341 12.938930 5.454152 7.655642 7.541414 12.690871 3.958569 3.518809 3.519348 2.188721 2.188296 1.106545 6.174500 6.317323 5.809755 8.782159 6.981896 8.430328 8.254351 10.047931 8.910150 11.243937 10.240178 11.319042 4.064640 3.853967 4.357021 4.357613 3.852822 2.503247 2.529343 2.527356 2.504010 1.778942 0.000000 2.874592 5.007136 11.288762 11.353526 2.768842 4.959507 3.418663 10.652359 2.647135 2.676254 2.687649 3.758565 3.767250 3.763148 2.206738 4.232664 1.085795 6.365157 2.152219 3.855468 3.433837 7.143324 7.242317 8.534935 8.618077 9.181013 3.752008 1.975599 3.407192 3.422152 1.992808 4.634303 4.257471 4.272401 4.640200 3.300971 4.837184 0.000000 6.144072 3.231007 6.778430 7.128329 2.447718 1.070266 1.597635 6.258053 3.943628 4.847294 4.830928 6.265067 6.251485 6.863951 2.341762 2.046486 3.723521 2.157442 4.336344 2.741655 3.999417 2.609282 3.465436 4.008300 4.608104 4.813684 4.200403 5.063385 4.672969 4.645780 5.047584 6.423133 7.008454 6.989210 6.407034 7.058579 7.898852 4.543063 0.000000 4.964182 6.098323 8.271126 9.277980 4.482083 4.053186 2.084715 8.171480 5.857786 6.451111 6.397394 7.961729 7.919131 8.369172 3.340098 4.838903 3.863355 4.839626 3.395738 1.094630 2.176312 4.492615 6.258813 5.682301 7.159438 6.909548 6.530370 6.140068 6.426815 6.337131 6.079437 8.459820 8.521714 8.455633 8.416379 8.171344 9.474493 4.949132 2.987390 0.000000 2.959644 7.494510 10.801346 11.723001 5.337242 5.941505 3.421410 10.657910 6.300379 6.566357 6.514846 7.938945 7.898181 8.104488 3.928118 6.264023 3.457012 7.020481 2.199360 2.186521 1.091140 6.924034 8.378901 8.177810 9.441440 9.347173 7.252346 5.873449 6.787863 6.704573 5.811172 8.713120 8.323498 8.259159 8.673186 7.581288 9.178120 4.343517 4.918025 2.535212 0.000000 7.967274 4.861636 4.834477 5.772061 4.756658 2.607313 3.482907 4.652201 6.220559 7.100342 7.084918 8.502372 8.488509 9.164672 4.595637 3.987939 5.878798 2.185515 6.173225 3.989649 5.394562 1.095777 3.454099 2.164481 3.920141 3.420814 6.310763 7.333053 6.773152 6.747302 7.318155 8.551343 9.217788 9.197413 8.534667 9.393880 10.176188 6.795637 2.337310 3.519783 6.015482 0.000000 9.367947 2.170829 5.785504 4.852753 4.216522 2.762875 5.272696 4.666842 4.853545 5.783520 5.856968 6.598806 6.659345 7.379321 5.272794 2.768664 6.623235 2.178207 7.686664 6.544518 7.700463 3.448784 1.090496 3.936278 2.176060 3.433602 4.155366 6.618611 5.380303 5.512912 6.690191 6.097391 7.421344 7.513606 6.162489 8.087710 8.091278 6.978248 3.825212 6.775732 8.689004 4.350417 0.000000 10.480177 6.398210 2.430170 3.975753 6.971564 4.591334 5.993882 2.689900 8.331521 9.229012 9.233626 10.528304 10.530687 11.270761 7.036726 5.896196 8.366659 3.462634 8.690824 6.466947 7.862781 2.183322 3.938423 1.092895 3.445414 2.170849 8.186483 9.604123 8.780485 8.789829 9.610502 10.390638 11.251616 11.256678 10.390655 11.631838 12.212925 9.242636 4.706140 5.858205 8.392310 2.519392 5.028896 0.000000 11.579576 4.698950 3.977488 2.437897 6.617291 4.677843 7.178425 2.691155 7.373685 8.265874 8.335683 9.070899 9.130695 9.884142 7.495793 5.152690 8.905579 3.450197 9.821511 8.283951 9.587332 3.917297 2.179719 3.444374 1.093271 2.167129 6.676571 9.075697 7.763445 7.888554 9.146684 8.498223 9.843992 9.938379 8.561723 10.613782 10.550829 9.380125 5.590545 8.227134 10.469266 5.013074 2.528205 4.330806 0.000000 0.3070123 0.0813851 0.0661298 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= 279 279 280 280 280 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15721 LenP2D= 48361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 278 278 279 279 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1599.83297440314 -1599.71717063258 0.115803770553 -1600.26057737486 -0.543406742279 -1600.26038160153 0.000195773335 -1600.38826186036 -0.127880258834 -1600.42674134371 -0.038479483350 -1600.43200886079 -0.005267517080 -1600.43946204169 -0.007453180892 -1600.44006482947 -0.000602787780 -1600.44010843739 -0.000043607921 -1600.44000459021 0.000103847173 -1600.44001077641 -0.000006186193 -1600.44000680718 0.000003969230 -1600.44001341688 -0.000006609706 -1600.44001497886 -0.000001561983 -1600.44001502280 -0.000000043939 -1600.44001502425 -0.000000001444 -1600.44001502437 -0.000000000124 -1600.44001502442 -0.000000000045 -1600.44001502450 -0.000000000080 -1600.44001502 20 1.594808685603e+03 -8.480247364969e+03 2.920578605327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55029106e+00 -1.28849830e+00 3.43063774e-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 42 43 44 45 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038579079 -0.017305105 -0.015495953 -0.009418748 0.060496453 -0.023794784 -0.059523474 -0.065848651 0.040008756 -0.025442245 0.083840486 -0.042606850 -0.001866821 -0.003000549 0.007278140 0.002214483 -0.004166019 0.000759313 -0.005196466 0.006442412 0.000220620 0.068268680 -0.014931097 0.002415278 -0.009690056 -0.002348694 0.001245483 0.000117408 -0.000841730 0.006218851 -0.002869930 0.002683164 -0.007582256 0.005495087 0.002535721 0.006463845 0.002818748 0.002778946 -0.008855770 0.006861947 0.005080771 -0.001207974 -0.012169363 0.003025632 0.003713551 0.004109939 -0.056866573 0.024332410 0.002570846 0.011243404 -0.002607329 0.017971724 -0.007031859 0.002412698 -0.021389834 0.009390297 0.009016994 -0.006236793 0.001741123 0.001797721 -0.004616177 -0.008288986 0.004872777 0.004924072 0.000686498 -0.000569490 0.009244541 0.012114078 -0.007386689 -0.015091143 -0.005628068 0.004293797 -0.013632603 0.007162027 -0.003036729 0.011584489 -0.001214628 -0.000233309 0.005031844 -0.016749195 -0.002672845 0.000951886 0.000791259 -0.001247614 -0.001755598 0.000666200 -0.000729857 -0.000203785 0.000072301 0.002042800 0.000064627 0.008539614 -0.002036550 -0.001334738 0.000578153 -0.001212284 0.000171215 -0.000332546 0.000439535 0.000185968 -0.000109486 -0.000506981 -0.000884687 0.000062331 0.001646164 -0.000222270 -0.002339684 0.000058206 0.000279847 0.000470544 -0.000010670 -0.003676772 -0.008965557 0.005733185 0.011373038 0.007251048 -0.007464883 0.002352747 0.000349454 -0.001407269 0.000301726 -0.002945705 0.000732326 0.002500651 -0.003320364 0.001473761 -0.003373142 -0.005425494 0.003446198 0.000610344 0.001908522 -0.001107135 0.000009706 -0.002250449 0.001150814 0.083840486 0.016775291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.47156758871 -1600.47160511507 -0.000037526363 -1600.47160520644 -0.000000091373 -1600.47160526864 -0.000000062194 -1600.47160533684 -0.000000068204 -1600.47160534435 -0.000000007513 -1600.47160534939 -0.000000005035 -1600.47160534948 -0.000000000089 -1600.47160534947 0.000000000005 -1600.47160535 9 1.593800501583e+03 -8.441329208741e+03 2.901653391301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74384 1.22400 0.97490 1.00981 1.09194 0.93134 1.78467 1.80034 1.80230 0.22862 0.22731 0.22772 0.69419 0.89471 0.91352 0.61195 0.90030 0.96803 1.13250 0.85919 0.97014 0.86487 1.29596 1.02416 1.06744 0.44459 0.22546 0.40392 1.13276 0.85884 0.98970 0.92950 1.18564 1.05877 1.04331 0.35981 0.29210 0.37425 1.13276 0.85884 0.99013 0.92953 1.32428 0.91297 1.05005 0.43292 0.21184 0.37676 1.15922 0.83096 0.81364 0.78351 0.95595 0.95059 1.15546 0.15580 0.05970 0.42641 1.15913 0.83100 0.82290 0.77266 0.95422 1.05650 1.11707 0.09114 0.21161 0.45208 1.15954 0.83057 0.85797 0.77923 1.10887 0.96622 0.91490 0.28187 0.03847 0.33675 1.15966 0.83047 0.89382 0.64777 1.00352 0.94299 0.96229 0.17347 0.05767 0.30999 1.17435 0.81405 0.72658 0.60654 0.83240 0.87419 0.88325 -0.03054 0.08841 0.03380 1.17428 0.81420 0.72200 0.64125 0.88645 0.89326 0.88263 0.12570 0.14697 0.15055 1.17428 0.81420 0.72172 0.64277 0.89705 0.89343 0.87207 0.14654 0.14452 0.13223 1.17430 0.81425 0.72229 0.63179 0.88627 0.88107 0.88692 0.13482 0.14932 0.12017 1.17430 0.81424 0.72234 0.63164 0.87840 0.88225 0.89325 0.11607 0.14707 0.14087 1.17430 0.81428 0.72284 0.62662 0.88309 0.91729 0.85373 0.14204 0.19218 0.05811 1.17439 0.81419 0.77357 0.26375 0.90729 0.84121 0.80035 -0.01930 -0.02923 0.17974 1.17447 0.81426 0.78885 0.16761 0.84208 0.86048 0.78966 0.11964 0.04428 0.15939 1.17427 0.81400 0.75111 0.47485 0.92582 0.91490 0.81150 0.15797 -0.08297 0.23062 1.17442 0.81406 0.76998 0.33163 0.83131 0.94882 0.78112 -0.08178 -0.21127 0.18382 1.17452 0.81388 0.75015 0.68264 0.79347 0.93457 0.80046 -0.07587 -0.00795 0.24082 1.17442 0.81414 0.76889 0.48662 0.96029 0.86831 0.75358 0.13450 0.13493 0.20797 1.17432 0.81411 0.75083 0.53132 0.89127 0.94687 0.79958 -0.08833 0.14118 0.23132 1.17434 0.81407 0.74719 0.56868 0.91493 0.92229 0.79105 0.08147 0.14860 0.25201 1.17434 0.81406 0.75130 0.56168 0.93672 0.92186 0.76941 0.03124 0.10649 0.23461 1.17438 0.81405 0.75546 0.55355 0.94062 0.92712 0.74694 0.11536 0.10687 0.21434 1.17439 0.81400 0.75463 0.57931 0.92289 0.95020 0.73824 0.08418 0.13413 0.21500 1.17436 0.81403 0.76575 0.35976 0.77862 0.94600 0.85945 -0.07381 -0.23261 0.21751 0.50557 0.23672 0.51809 0.27711 0.51302 0.26341 0.51302 0.26530 0.51787 0.27492 0.51265 0.27962 0.51438 0.27833 0.51440 0.27842 0.51268 0.28032 0.51329 0.29499 0.51445 0.27825 0.51188 0.22261 0.44790 0.12607 0.51499 0.23357 0.50802 0.22664 0.51480 0.25009 0.50472 0.18121 0.50705 0.20934 0.50683 0.20948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.029487 -0.288234 -0.224677 -0.220075 -0.291239 -0.468304 -0.274377 0.018351 -0.003032 -0.437287 -0.438797 -0.401189 -0.400428 -0.384484 0.294026 0.239277 -0.172059 0.457900 -0.106681 -0.303647 -0.192473 -0.414640 -0.301713 -0.348677 -0.366976 0.390937 0.257708 0.204803 0.223572 0.221681 0.207217 0.207725 0.207294 0.207178 0.207003 0.191720 0.207292 0.265503 0.426025 0.251434 0.265336 0.235111 0.314068 0.283618 0.283696 0.00000 3.72279690e+00 -1.52046616e+00 -1.41221510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4624 -3.8646 -0.3589 10.2275 -210.4867 -150.4038 -160.3263 18.1642 2.9447 -3.5443 -36.7477 23.3351 13.4126 18.1642 2.9447 -3.5443 339.4452 4.4053 -51.4786 -47.2730 -19.3302 -65.5275 -59.4997 30.4211 -3.7217 4.5591 -18524.2476 -4094.2995 -652.6553 1808.6659 783.6554 1068.1871 157.0363 466.3223 244.5163 -3372.8697 -2558.8114 -863.8367 31.1799 170.8974 351.9462 0 -1600.4716053 5.203E-9 6.458E-6 -27.3210485,17.3490952,9.9719533,13.5046375,2.1893293,-2.6350708 C01 [X(C18H19Cl1N4O3)] 3.7227969 -1.5204662 -0.1412215 @ -0.000007283 0.000001534 -0.000001186 -0.000021045 0.000001242 0.000005211 -0.000004059 0.000001190 -0.000002182 -0.000001275 0.000007498 -0.000002634 -0.000011348 -0.000001404 -0.000014134 -0.000000903 -0.000004303 -0.000001545 0.000007468 -0.000002136 0.000005233 0.000020412 0.000006988 0.000009022 0.000022600 -0.000013136 0.000009505 0.000005260 0.000011687 0.000001617 0.000015626 0.000018499 -0.000001366 0.000001485 -0.000007043 -0.000000700 -0.000005231 -0.000007191 0.000008743 -0.000006447 -0.000004373 0.000001471 -0.000004338 0.000005260 -0.000006763 0.000000383 -0.000006394 0.000003172 -0.000011869 0.000008321 0.000000391 0.000013409 0.000014628 -0.000003243 0.000004053 -0.000007893 0.000000471 -0.000001807 0.000010125 -0.000003787 -0.000005818 -0.000007417 -0.000000209 -0.000007233 0.000003481 0.000001050 0.000003079 -0.000007201 0.000005420 -0.000003603 0.000001101 0.000000102 -0.000003015 0.000000802 0.000000853 -0.000009221 0.000007877 -0.000002127 -0.000002083 -0.000008119 -0.000002460 0.000003248 -0.000000992 -0.000001755 0.000001072 -0.000002051 0.000000604 -0.000002506 -0.000001411 -0.000002491 -0.000003362 -0.000004084 -0.000005184 0.000002500 -0.000003894 0.000001762 0.000001041 -0.000003570 0.000002519 0.000001657 -0.000004826 -0.000002808 0.000004420 -0.000002681 0.000001740 0.000002558 -0.000001468 0.000001808 0.000003783 -0.000001814 -0.000003578 0.000000781 -0.000017840 0.000002859 -0.000000877 0.000011200 -0.000000074 -0.000003279 -0.000000498 -0.000000436 -0.000002740 -0.000000655 -0.000001860 -0.000001733 0.000001326 -0.000001710 0.000001569 0.000002976 -0.000001915 0.000001999 0.000003081 -0.000000445 0.000002667 0.000003575 0.000001041 355.67059999999975 AuxInfo=1/0/N:14,12,13,10,11,22,23,24,25,21,20,17,19,18,9,26,15,16,1,7,6,5,8,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,24.1,25.1,26.1/rA:45ClO1O1O1NNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s9;s9;s10;s11;s12s13;s5s7;s2s5s6;s15;s6;s1s17;s7;s19s20;s18;s18;s22;s23;s8s24s25;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000269649 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H19ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.67059999999975 0 1 AuxInfo=1/0/N:14,12,13,10,11,22,23,24,25,21,20,17,19,18,9,26,15,16,1,7,6,5,8,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,24.1,25.1,26.1/rA:45ClO1O1O1NNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s9;s9;s10;s11;s12s13;s5s7;s2s5s6;s15;s6;s1s17;s7;s19s20;s18;s18;s22;s23;s8s24s25;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20244.inp" -scrdir="/scratch/" chk=000269649-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269649 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000061 0.085162 0.025716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.592897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.4037704329 306 712 306 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.67059999999975 AuxInfo=1/0/N:14,12,13,10,11,22,23,24,25,21,20,17,19,18,9,26,15,16,1,7,6,5,8,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,24.1,25.1,26.1/rA:45ClO1O1O1NNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s9;s9;s10;s11;s12s13;s5s7;s2s5s6;s15;s6;s1s17;s7;s19s20;s18;s18;s22;s23;s8s24s25;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.615807 0.000000 12.773693 7.661840 0.000000 13.269779 6.987673 2.283410 0.000000 5.256250 2.363511 8.790006 8.649385 0.000000 6.917344 2.348235 6.389421 6.427022 2.410586 0.000000 4.589520 4.180837 8.214496 8.705492 2.397373 2.545189 0.000000 12.378194 6.661829 1.295691 1.294553 8.034708 5.694398 7.790607 0.000000 5.498730 2.698449 9.991125 9.591033 1.511396 3.742115 3.797756 9.125015 0.000000 5.378962 3.707032 10.894672 10.484161 2.570033 4.725073 4.510531 10.034201 1.551377 0.000000 5.355966 3.773241 10.922496 10.539818 2.569910 4.736192 4.469215 10.074688 1.550822 2.601156 0.000000 6.368559 4.535428 12.038822 11.401292 3.901927 6.017058 6.000247 11.086555 2.530734 1.550360 3.009176 0.000000 6.351216 4.585907 12.061546 11.449081 3.900422 6.023938 5.969432 11.120321 2.528275 3.006590 1.550807 2.553886 0.000000 6.226264 5.250698 12.839937 12.227950 4.416662 6.687946 6.446563 11.897660 2.951438 2.560774 2.561732 1.547676 1.547776 0.000000 4.103015 3.677197 9.110099 9.306065 1.410289 2.881263 1.378100 8.528643 2.550743 3.240857 3.214568 4.689708 4.671505 5.075936 0.000000 6.619716 1.266735 7.509903 7.220594 1.465244 1.382764 2.918121 6.671643 2.482851 3.550847 3.582079 4.721926 4.742953 5.385173 2.555056 0.000000 2.769949 4.849469 10.500769 10.736928 2.487479 4.312354 2.424353 9.950143 2.965245 3.245173 3.224978 4.554340 4.540720 4.713522 1.431589 3.861768 0.000000 8.260265 2.952355 5.033643 5.033407 3.764311 1.406511 3.754682 4.290901 4.976438 5.941012 5.966178 7.142472 7.161090 7.875112 4.274884 2.496048 5.705550 0.000000 1.815160 6.084749 10.966388 11.463423 3.741008 5.146036 2.774427 10.563831 4.362848 4.539243 4.504707 5.818895 5.793465 5.913790 2.433202 4.988025 1.398380 6.466213 0.000000 4.072345 5.539741 8.823288 9.595191 3.650921 3.783971 1.359036 8.574200 4.927039 5.474160 5.424653 6.964047 6.926075 7.323899 2.376971 4.276656 2.769799 4.834494 2.385860 0.000000 2.790827 6.425041 10.227125 10.980086 4.246800 4.981253 2.436699 9.974150 5.228086 5.556720 5.508866 6.957110 6.920409 7.164681 2.837262 5.207100 2.460404 6.143246 1.411196 1.405905 0.000000 8.638270 4.359304 4.174752 4.800056 4.791630 2.408949 4.055927 3.768612 6.150619 7.073721 7.079609 8.377483 8.380754 9.093709 4.949041 3.733469 6.328494 1.429011 6.824362 4.811023 6.208037 0.000000 9.400345 2.880295 4.813502 4.187039 4.496667 2.507105 5.032922 3.781585 5.409303 6.358588 6.412713 7.341926 7.385557 8.122048 5.318000 3.046533 6.732117 1.426972 7.645305 6.196080 7.459310 2.463557 0.000000 10.016446 5.355730 2.774920 3.652941 6.117411 3.707992 5.444566 2.490508 7.413374 8.331710 8.346602 9.576267 9.587216 10.330177 6.345707 4.945305 7.728753 2.461958 8.205119 6.121996 7.526838 1.400536 2.845878 0.000000 10.681439 4.235537 3.654355 2.782821 5.887500 3.767455 6.205062 2.493313 6.809847 7.733201 7.788501 8.684555 8.730468 9.486164 6.636386 4.445933 8.062405 2.450703 8.899726 7.260120 8.587861 2.824392 1.404553 2.464314 0.000000 10.950127 5.291379 2.375713 2.376124 6.566622 4.222523 6.368143 1.472193 7.684286 8.608430 8.645308 9.700604 9.730588 10.493935 7.064019 5.218154 8.488461 2.818708 9.137708 7.221940 8.610611 2.424468 2.438332 1.414883 1.413217 0.000000 6.600199 2.007810 9.622948 8.992069 2.051651 3.713670 4.446281 8.656820 1.104916 2.129501 2.132280 2.696206 2.695124 3.245073 3.371894 2.333486 4.016889 4.734709 5.405638 5.693656 6.166021 6.047517 4.878766 7.194531 6.242575 7.264684 0.000000 4.419880 4.572732 11.429890 11.205114 2.937048 5.168537 4.381322 10.657554 2.226979 1.105950 2.943878 2.173254 3.468532 2.860486 3.109548 4.164010 2.670834 6.473690 3.802009 5.109531 4.939621 7.465374 7.077242 8.783615 8.456085 9.211151 3.083908 0.000000 5.931676 3.510194 10.369337 9.937445 2.748360 4.473746 4.540358 9.506663 2.178313 1.106354 3.537661 2.193984 3.986104 3.518178 3.470518 3.404538 3.733757 5.569021 4.948901 5.545083 5.785189 6.688025 5.928456 7.883068 7.248757 8.115706 2.447321 1.776624 0.000000 5.896469 3.627692 10.419422 10.036673 2.749450 4.494729 4.472445 9.579274 2.178839 3.538514 1.106467 3.989758 2.194606 3.519302 3.430242 3.460269 3.704667 5.615186 4.895963 5.463785 5.708471 6.699720 6.026513 7.910645 7.348412 8.182296 2.452836 3.947380 4.341884 0.000000 4.389422 4.632630 11.460468 11.263595 2.937940 5.181018 4.335947 10.700793 2.226725 2.943307 1.105896 3.468710 2.174115 2.859786 3.080650 4.194365 2.644707 6.500394 3.757479 5.052551 4.881519 7.472957 7.131868 8.800587 8.512873 9.250371 3.086118 2.860909 3.946527 1.776803 0.000000 7.357826 4.172245 11.709545 10.880013 4.157380 5.993348 6.428829 10.681343 2.809261 2.183245 3.410630 1.108925 2.820581 2.179289 5.191979 4.650319 5.316952 6.963810 6.647581 7.522217 7.688335 8.284657 6.948434 9.386878 8.230822 9.351174 2.511943 3.083700 2.484627 4.199748 4.129629 0.000000 6.581959 5.430131 12.771568 12.148307 4.735440 6.812778 6.655316 11.834298 3.493968 2.185598 4.016524 1.106499 3.516839 2.194713 5.373851 5.579698 5.089176 7.931606 6.230554 7.519687 7.402861 9.126037 8.145951 10.320894 9.465305 10.461466 3.715157 2.463759 2.546271 5.043680 4.307092 1.779015 0.000000 6.555321 5.502612 12.809093 12.225403 4.734665 6.824384 6.609622 11.889083 3.491894 4.014916 2.185637 3.516564 1.106497 2.194371 5.348452 5.611104 5.070281 7.961292 6.192023 7.461539 7.345978 9.132422 8.213747 10.339385 9.537818 10.509790 3.714222 4.308587 5.040950 2.545257 2.465774 3.827669 4.363097 0.000000 7.341341 4.226218 11.731220 10.929345 4.153539 5.997947 6.396973 10.715091 2.804684 3.405505 2.183599 2.819620 1.109002 2.179584 5.172913 4.669773 5.303258 6.980980 6.623116 7.483943 7.652363 8.285571 6.993500 9.395915 8.278368 9.380809 2.508175 4.127082 4.192593 2.486394 3.084583 2.632525 3.827766 1.779338 0.000000 5.420635 5.921598 13.349926 12.900154 4.664678 7.048149 6.392309 12.478308 3.360012 2.835728 2.834796 2.184651 2.184009 1.110138 5.020374 5.840106 4.353755 8.328064 5.386249 7.090772 6.725080 9.449269 8.738132 10.747982 10.128947 11.042505 3.942869 2.689450 3.857966 3.856487 2.686566 3.095245 2.515165 2.514470 3.095037 0.000000 7.175721 6.031536 13.683341 12.938930 5.454152 7.655642 7.541414 12.690871 3.958570 3.518809 3.519348 2.188722 2.188297 1.106545 6.174500 6.317323 5.809756 8.782159 6.981896 8.430327 8.254351 10.047930 8.910150 11.243938 10.240178 11.319041 4.064640 3.853968 4.357021 4.357613 3.852823 2.503247 2.529343 2.527357 2.504010 1.778942 0.000000 2.874591 5.007136 11.288762 11.353525 2.768842 4.959506 3.418663 10.652360 2.647135 2.676254 2.687649 3.758564 3.767250 3.763148 2.206737 4.232664 1.085795 6.365156 2.152218 3.855467 3.433837 7.143324 7.242316 8.534935 8.618078 9.181013 3.752008 1.975599 3.407192 3.422151 1.992808 4.634303 4.257472 4.272401 4.640200 3.300971 4.837184 0.000000 6.144072 3.231007 6.778429 7.128328 2.447718 1.070266 1.597635 6.258053 3.943628 4.847294 4.830928 6.265067 6.251485 6.863952 2.341763 2.046486 3.723521 2.157442 4.336344 2.741655 3.999417 2.609281 3.465435 4.008300 4.608104 4.813684 4.200403 5.063384 4.672969 4.645780 5.047584 6.423133 7.008455 6.989211 6.407034 7.058580 7.898852 4.543063 0.000000 4.964182 6.098324 8.271126 9.277980 4.482083 4.053186 2.084715 8.171481 5.857787 6.451111 6.397394 7.961729 7.919131 8.369172 3.340099 4.838903 3.863354 4.839626 3.395739 1.094631 2.176312 4.492615 6.258813 5.682301 7.159438 6.909548 6.530370 6.140068 6.426815 6.337131 6.079437 8.459820 8.521715 8.455634 8.416379 8.171344 9.474494 4.949131 2.987390 0.000000 2.959645 7.494510 10.801346 11.723001 5.337242 5.941505 3.421411 10.657911 6.300379 6.566357 6.514846 7.938945 7.898181 8.104488 3.928118 6.264024 3.457012 7.020481 2.199361 2.186521 1.091139 6.924034 8.378900 8.177811 9.441441 9.347173 7.252346 5.873449 6.787863 6.704573 5.811171 8.713120 8.323498 8.259159 8.673186 7.581288 9.178120 4.343516 4.918026 2.535212 0.000000 7.967274 4.861636 4.834477 5.772061 4.756659 2.607313 3.482906 4.652201 6.220559 7.100342 7.084918 8.502371 8.488509 9.164672 4.595637 3.987940 5.878797 2.185515 6.173226 3.989649 5.394562 1.095778 3.454099 2.164481 3.920141 3.420814 6.310763 7.333053 6.773152 6.747302 7.318154 8.551344 9.217789 9.197413 8.534667 9.393880 10.176188 6.795637 2.337310 3.519783 6.015482 0.000000 9.367947 2.170829 5.785503 4.852752 4.216522 2.762875 5.272696 4.666842 4.853545 5.783521 5.856969 6.598806 6.659345 7.379322 5.272794 2.768663 6.623235 2.178206 7.686664 6.544517 7.700464 3.448784 1.090495 3.936278 2.176060 3.433601 4.155366 6.618610 5.380303 5.512912 6.690191 6.097391 7.421345 7.513606 6.162489 8.087710 8.091278 6.978248 3.825212 6.775732 8.689004 4.350417 0.000000 10.480177 6.398210 2.430170 3.975752 6.971564 4.591334 5.993881 2.689900 8.331521 9.229012 9.233626 10.528303 10.530686 11.270761 7.036727 5.896196 8.366658 3.462634 8.690824 6.466947 7.862781 2.183322 3.938423 1.092895 3.445414 2.170849 8.186482 9.604122 8.780484 8.789828 9.610501 10.390638 11.251616 11.256677 10.390654 11.631838 12.212924 9.242636 4.706140 5.858205 8.392310 2.519392 5.028895 0.000000 11.579576 4.698950 3.977488 2.437896 6.617291 4.677843 7.178425 2.691154 7.373685 8.265875 8.335683 9.070899 9.130694 9.884142 7.495793 5.152689 8.905579 3.450196 9.821511 8.283951 9.587332 3.917296 2.179719 3.444373 1.093270 2.167128 6.676570 9.075696 7.763445 7.888554 9.146684 8.498223 9.843993 9.938379 8.561723 10.613782 10.550829 9.380125 5.590545 8.227134 10.469266 5.013074 2.528205 4.330806 0.000000 C18H19ClN4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.67059999999975 AuxInfo=1/0/N:14,12,13,10,11,22,23,24,25,21,20,17,19,18,9,26,15,16,1,7,6,5,8,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,24.1,25.1,26.1/rA:45ClO1O1O1NNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s9;s9;s10;s11;s12s13;s5s7;s2s5s6;s15;s6;s1s17;s7;s19s20;s18;s18;s22;s23;s8s24s25;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3070123 0.0813851 0.0661298 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= 19701 NPrTT= 100283 LenC2= 15721 LenP2D= 48361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 279 279 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1599.85523369316 -1599.13627527530 0.718958417860 -1593.96656500433 5.169710270978 -1600.03530783784 -6.068742833513 -1600.36738863045 -0.332080792607 -1600.39242300481 -0.025034374361 -1600.45936859486 -0.066945590055 -1600.46259455508 -0.003225960216 -1600.47004394348 -0.007449388398 -1600.47171555365 -0.001671610176 -1600.47181695062 -0.000101396968 -1600.47182363452 -0.000006683902 -1600.47153405059 0.000289583928 -1600.47154373841 -0.000009687819 -1600.47153696581 0.000006772606 -1600.47154409877 -0.000007132960 -1600.47154525007 -0.000001151299 -1600.47154531780 -0.000000067735 -1600.47154531968 -0.000000001882 -1600.47154531985 -0.000000000165 -1600.47154531993 -0.000000000078 -1600.47154532 21 1.593800762152e+03 -8.441329945298e+03 2.901653867393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.25D+03 2.82D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 8.89D+02 9.30D+00. 135 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.97D+00 1.81D-01. 135 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.60D-03 6.34D-03. 106 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 7.73D-07 9.35D-05. 23 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 7.60D-11 8.08D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.43D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 671 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.402 14.384 280.399 -0.518 1.888 123.872 776.489 32.509 623.008 -1.792 7.271 192.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8066.500S 2018-02-27T14:21:13.000+01:00 -100.73630 -18.78453 -18.78437 -18.75974 -14.19610 -14.07417 -14.04394 -14.04225 -10.05277 -10.02824 -10.01155 -9.98395 -9.97872 -9.96318 -9.95436 -9.95312 -9.95197 -9.93305 -9.93039 -9.92997 -9.91946 -9.91206 -9.91182 -9.90663 -9.90639 -9.90427 -9.21527 -7.04116 -7.02737 -7.02673 -1.09254 -0.98992 -0.93677 -0.93121 -0.87951 -0.87138 -0.83072 -0.80474 -0.76848 -0.74586 -0.73668 -0.72890 -0.70167 -0.68772 -0.68560 -0.65057 -0.62444 -0.61255 -0.58686 -0.57475 -0.56549 -0.54786 -0.53873 -0.52098 -0.51809 -0.50155 -0.49054 -0.48151 -0.47450 -0.45511 -0.45375 -0.44604 -0.43873 -0.43617 -0.41929 -0.41395 -0.41144 -0.41001 -0.40338 -0.40177 -0.39921 -0.39728 -0.38942 -0.38239 -0.37195 -0.36806 -0.36322 -0.35184 -0.34596 -0.34460 -0.32693 -0.31980 -0.31479 -0.30846 -0.30049 -0.29225 -0.28987 -0.28790 -0.27887 -0.27240 -0.26518 -0.25597 -0.24732 -0.24377 -0.23625 -0.22990 -0.22361 -0.21470 -0.12487 -0.09817 -0.08503 -0.05747 -0.04765 -0.04391 0.00151 0.04540 0.05109 0.06001 0.07447 0.07947 0.08284 0.08712 0.09193 0.09346 0.09641 0.10126 0.10673 0.10956 0.11283 0.11916 0.13189 0.13918 0.14819 0.15099 0.15514 0.15694 0.16170 0.16447 0.16587 0.17101 0.17465 0.17757 0.18858 0.19090 0.19304 0.19508 0.19703 0.19895 0.20624 0.20865 0.22410 0.22497 0.22665 0.24511 0.24765 0.25310 0.26260 0.26397 0.26559 0.26995 0.27030 0.28367 0.28497 0.28528 0.29773 0.30432 0.30840 0.31141 0.31780 0.31989 0.32050 0.32562 0.33061 0.33569 0.33951 0.34146 0.34820 0.35466 0.35640 0.35700 0.36090 0.36619 0.37499 0.37550 0.37617 0.38621 0.39326 0.40020 0.40968 0.41470 0.41775 0.42972 0.43269 0.43592 0.45173 0.45327 0.46267 0.46696 0.46846 0.47093 0.47486 0.48669 0.49249 0.49896 0.51266 0.53556 0.54132 0.54175 0.54683 0.54991 0.56786 0.57946 0.58187 0.59576 0.60155 0.60760 0.61715 0.63910 0.64354 0.66442 0.66487 0.66693 0.68354 0.68799 0.68975 0.70208 0.71165 0.71485 0.71957 0.73155 0.74822 0.75509 0.79370 0.82304 0.82685 0.83315 0.83644 0.84955 0.86512 0.88483 0.89263 0.90141 0.91295 0.91895 0.93250 0.95115 0.95400 0.96097 0.96273 0.97782 0.99189 0.99859 1.01538 1.02669 1.03868 1.05527 1.08778 1.09972 1.10390 1.10666 1.11650 1.13802 1.15405 1.16502 1.17200 1.17939 1.19237 1.19454 1.22542 1.25064 1.26350 1.29964 1.31272 1.35233 1.35688 1.39001 1.39937 1.41553 1.41940 1.44038 1.47316 1.52102 1.55619 1.62700 1.72777 1.76023 5.84334 5.87608 5.87922 8.80738 22.25629 22.28947 22.41053 22.47608 22.48042 22.50230 22.54134 22.55499 22.58397 22.58619 22.60460 22.62174 22.65535 22.65964 22.66774 22.70133 22.71659 22.75519 31.35948 31.48028 31.53257 31.55764 41.46321 41.54524 41.57087 217.71348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.029525 -0.288319 -0.224660 -0.220057 -0.291354 -0.468425 -0.274166 0.018304 -0.003414 -0.437255 -0.438440 -0.400973 -0.400606 -0.384485 0.293986 0.239464 -0.172299 0.458042 -0.106519 -0.303690 -0.192452 -0.414575 -0.301795 -0.348633 -0.367025 0.390981 0.257806 0.204784 0.223540 0.221648 0.207156 0.207670 0.207254 0.207187 0.207021 0.191711 0.207296 0.265613 0.425958 0.251487 0.265360 0.235122 0.313988 0.283604 0.283682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O N N N N C C C C C C C C C C C C C C C C C C -0.029525 -0.288319 -0.224660 -0.220057 -0.291354 -0.042467 -0.274166 0.018304 0.254393 -0.008931 -0.009636 0.013952 0.013602 0.014522 0.293986 0.239464 0.093314 0.458042 -0.106519 -0.052203 0.072908 -0.179453 0.012194 -0.065029 -0.083342 0.390981 0.00000 3.93857523e+00 8.21444999e-01 3.95958569e-02 4.42401575e+02 1.43835487e+01 2.80399107e+02 -5.18206942e-01 1.88848692e+00 1.23872314e+02 -5.9583 -3.0759 -1.7397 -0.0007 0.0006 0.0012 11.8360 25.1461 39.9148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2900 25.1384 39.9039 46.2918 60.3753 67.6220 76.5139 78.9444 95.7420 135.9765 160.0712 161.5709 181.5032 205.2311 212.2340 235.9609 244.2774 267.5119 312.6130 316.3883 338.6382 365.2293 373.6956 396.8015 417.3897 418.8106 429.8787 440.8607 466.5638 467.6160 483.9017 509.2801 510.6215 597.1065 621.0809 622.8649 652.6914 668.1529 698.5882 703.6666 713.0133 730.0412 740.7102 763.0908 784.4477 787.9606 807.0727 826.1195 833.1202 840.8583 843.1872 860.0550 876.6864 894.4172 902.1629 916.1686 946.1711 962.3056 979.1227 980.8335 997.6201 1001.4502 1008.4912 1042.3807 1054.7934 1071.9818 1073.9959 1090.3337 1097.7281 1100.5494 1110.2038 1111.9766 1117.2304 1152.5275 1166.8093 1177.8391 1201.2624 1226.6443 1239.3831 1250.3689 1260.6106 1275.3704 1293.7841 1298.5457 1310.0997 1312.2441 1332.6857 1334.5307 1337.0560 1338.3705 1348.0372 1351.8281 1369.4725 1371.4568 1396.1084 1431.4127 1437.5300 1455.5690 1463.1878 1464.5557 1470.4029 1473.3567 1484.7403 1489.7587 1539.1222 1571.6899 1588.8891 1597.6546 1622.0510 1658.8087 2726.8644 2965.4691 2975.8659 2977.1775 2995.1465 2996.4379 3021.2294 3036.5695 3036.7241 3043.3357 3055.0062 3064.4095 3139.0625 3148.6453 3177.1795 3184.6580 3198.7193 3203.2668 3244.6654 6.0704 6.7856 6.1453 5.0054 5.6741 6.0380 4.4554 5.6992 6.2025 6.0410 8.8095 8.4314 4.9700 5.4866 2.0180 6.3357 4.1374 4.1762 3.7088 6.4075 2.5961 4.5137 8.6189 4.4644 3.0347 6.6568 3.0704 7.2914 3.5444 3.4622 1.9434 3.2106 7.0647 5.9267 7.3980 6.3665 5.1359 4.7757 6.5780 10.3230 6.4406 3.9554 4.6256 4.5800 1.4393 4.8012 1.2906 3.7920 1.3508 4.7902 1.8270 1.4403 1.5353 2.5174 1.5003 1.8906 1.3756 4.1076 3.7390 1.3374 3.4705 3.8965 1.3207 1.8656 4.1768 1.0486 1.5427 1.0975 3.0400 2.1410 2.6889 1.6551 1.3731 2.6326 3.1669 1.4205 1.6799 4.5935 1.5609 1.3318 1.2555 1.8726 1.6815 1.5227 2.5418 1.3354 1.3749 1.5541 2.9771 1.4444 1.4617 7.3601 1.6092 1.4568 6.6680 1.9828 3.6655 2.2357 1.1284 1.0880 1.0935 1.0866 1.1141 2.7291 6.2688 4.2584 6.9211 6.3212 5.8100 1.8157 1.0950 1.0651 1.0621 1.0619 1.0602 1.0617 1.0836 1.0985 1.0945 1.1018 1.1029 1.1003 1.0904 1.0913 1.0906 1.0948 1.0969 1.0954 1.0914 0.0005 0.0025 0.0058 0.0063 0.0122 0.0163 0.0154 0.0209 0.0335 0.0658 0.1330 0.1297 0.0965 0.1362 0.0536 0.2078 0.1455 0.1761 0.2135 0.3779 0.1754 0.3547 0.7092 0.4142 0.3115 0.6879 0.3343 0.8350 0.4546 0.4460 0.2681 0.4906 1.0853 1.2450 1.6814 1.4552 1.2891 1.2561 1.8914 3.0116 1.9292 1.2420 1.4952 1.5713 0.5218 1.7563 0.4953 1.5248 0.5524 1.9955 0.7653 0.6277 0.6952 1.1865 0.7195 0.9350 0.7256 2.2411 2.1120 0.7581 2.0350 2.3024 0.7914 1.1943 2.7379 0.7099 1.0485 0.7688 2.1583 1.5278 1.9527 1.2057 1.0098 2.0604 2.5403 1.1611 1.4282 4.0722 1.4126 1.2267 1.1755 1.7946 1.6583 1.5128 2.5704 1.3548 1.4387 1.6307 3.1358 1.5244 1.5650 7.9246 1.7782 1.6144 7.6574 2.3936 4.4629 2.7908 1.4234 1.3750 1.3929 1.3898 1.4470 3.5686 8.7495 6.1977 10.2946 9.5064 9.0064 2.9437 4.7973 5.5184 5.5417 5.5456 5.6037 5.6166 5.8273 5.9679 5.9468 6.0123 6.0649 6.0879 6.3307 6.3743 6.4863 6.5421 6.6128 6.6225 6.7699 1.1515 0.0098 0.1144 0.3108 0.1344 2.5748 0.1453 1.1177 1.6541 0.8156 3.7405 3.1033 2.1599 0.1660 0.1509 3.1305 1.0031 7.7291 0.5526 0.0424 1.3084 2.4288 3.8102 2.7165 0.1777 25.7609 3.1899 9.9802 7.9941 7.5994 0.0239 12.4259 0.7497 2.9128 2.8150 8.2813 10.0453 26.2397 18.0519 2.9866 37.3688 1.1244 3.0041 3.3536 0.6333 29.8221 45.3490 5.8932 12.2141 26.1525 1.3246 20.5490 64.1258 15.5465 13.5135 0.1809 1.3026 8.9582 214.1532 3.4462 19.8926 103.3046 0.0989 1.3601 58.0861 0.0970 4.7323 64.5429 25.7670 84.5757 0.3429 33.6376 17.4523 50.2404 743.2874 66.9782 0.8548 560.6361 21.5375 19.2496 1.7691 30.2855 0.0023 2.6883 137.1607 2.8290 0.5295 18.3212 9.7123 0.4747 9.3692 114.1694 62.1526 41.7698 68.0736 79.7943 6.6801 142.4591 19.6931 6.4744 7.2037 10.8044 4.2037 40.8428 120.4754 876.0713 403.1324 633.6668 21.2693 566.7548 1314.8505 30.8086 30.0040 30.4851 26.1650 25.7526 79.1269 59.5416 56.5078 19.6196 0.5911 76.8373 13.8495 11.1358 1.3955 2.9907 1.0985 3.3002 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