Gaussian 09 GINC-KIMIK2029 CBGUSER 000195236 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 411.11169999999976 0 1 AuxInfo=1/0/N:20,21,27,25,26,12,18,17,28,14,23,24,13,15,16,22,19,2,1,11,9,10,8,3,5,7,6,4/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,25.1,26.1,27.1/rA:44ClClOOO1O1O1NNNN2CC3CC3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8;s3s12;s9s11s13;s5s10s13;s8s11;s4s14;s6s9s10;s9;s10;s4s7;s22;s1s23;s23;s24;s25;s2s26s27;s12;s12;s14;s17;s18;s18;s20;s20;s20;s21;s21;s21;s3;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22764.inp" -scrdir="/scratch/" chk=000195236.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 000195236 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 35 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 17 18 18 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 27 24 28 14 41 18 22 16 19 22 12 13 17 15 19 20 16 19 21 15 17 14 29 30 15 16 18 31 32 33 34 35 36 37 38 39 40 23 24 25 26 27 42 28 43 28 44 1.7141 1.7213 1.4348 0.9795 1.4509 1.3838 1.2195 1.2154 1.2081 1.4686 1.4075 1.3884 1.3923 1.4275 1.4836 1.4338 1.4316 1.4897 1.3883 1.3732 1.5451 1.1265 1.1154 1.4262 1.4433 1.5381 1.1181 1.0848 1.1094 1.1036 1.107 1.1052 1.1048 1.1052 1.1061 1.1031 1.4799 1.4037 1.4035 1.3952 1.3972 1.099 1.3986 1.0916 1.3979 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 12 12 13 15 15 19 16 16 19 15 8 8 8 14 14 29 8 8 15 3 3 3 12 12 18 9 9 11 5 5 10 8 8 11 4 4 4 14 14 33 6 6 9 9 9 9 35 35 36 10 10 10 38 38 39 4 4 7 22 22 24 1 1 23 23 23 27 24 24 28 25 25 28 2 2 26 3 4 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 41 22 13 17 17 19 20 20 19 21 21 17 14 29 30 29 30 30 15 16 16 12 18 31 18 31 31 11 13 13 10 13 13 11 32 32 14 33 34 33 34 34 9 10 10 35 36 37 36 37 37 38 39 40 39 40 40 7 23 23 24 25 25 23 26 26 27 42 42 28 43 43 28 44 44 26 27 27 110.6473 117.5311 125.7339 127.346 106.9147 119.9128 120.2187 119.8521 126.3091 117.8524 115.8366 105.0253 111.7262 109.4616 109.677 109.5435 109.806 106.4864 105.4193 131.2479 123.3328 109.0436 103.7129 110.5026 111.9258 111.2665 110.1369 128.5048 120.8903 110.6049 119.8125 127.8132 112.3622 112.0267 124.2842 123.6878 108.0185 102.6553 110.4376 110.968 114.0266 110.1162 120.9642 121.89 117.145 110.1885 110.2477 110.1423 108.9276 109.0026 108.289 109.9141 110.4426 110.3403 108.9217 108.8128 108.3649 121.5576 108.9979 129.4441 119.8844 120.3975 119.6983 119.0025 119.6744 121.3228 119.9313 119.3286 120.7327 117.6697 121.082 121.2481 118.9736 120.4535 120.5729 118.6217 118.9759 122.4023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 22 22 22 18 18 13 13 13 17 17 17 12 12 17 17 12 12 13 13 19 19 20 20 15 15 20 20 15 15 15 19 19 19 19 19 21 21 16 16 21 21 16 16 16 19 19 19 17 17 15 15 8 8 8 29 29 29 30 30 30 8 8 16 16 8 8 15 15 3 3 3 12 12 12 31 31 31 4 4 7 7 22 22 25 25 22 22 24 24 1 1 23 23 23 23 42 42 24 24 43 43 25 25 44 44 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 18 18 18 22 22 12 12 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 21 21 15 15 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 12 18 31 14 33 34 7 23 14 29 30 14 29 30 15 16 15 16 11 32 11 32 11 13 11 13 6 10 6 10 35 36 37 35 36 37 5 13 5 13 6 9 6 9 38 39 40 38 39 40 9 13 8 32 3 18 31 3 18 31 3 18 31 9 11 9 11 5 10 5 10 4 33 34 4 33 34 4 33 34 24 25 24 25 1 26 1 26 27 42 27 42 28 43 28 43 28 44 28 44 2 27 2 27 2 26 2 26 83.0035 -157.6005 -39.5938 87.3135 -155.3826 -38.0058 4.2509 -175.9556 -66.9885 54.5272 171.0154 113.969 -124.5153 -8.0271 -178.2808 1.6702 0.9237 -179.1254 178.5434 -1.0508 -0.6442 179.7616 178.7545 -1.2483 0.2323 -179.7705 -178.4025 1.9326 0.1251 -179.5398 178.8471 58.5817 -60.8618 0.3241 -119.9413 120.6152 177.5581 -1.276 -1.9146 179.2513 179.7072 -0.6313 -0.8108 178.8507 -28.126 -148.3323 91.8802 152.3461 32.1398 -87.6476 -179.4608 0.5418 0.0664 179.6635 -75.6469 170.1936 46.4905 162.8847 48.7252 -74.9778 46.275 -67.8845 168.4124 179.0757 -0.9266 -0.8801 179.1175 3.3634 -177.9171 -176.6932 2.0263 148.5405 36.74 -88.2958 -94.055 154.1445 29.1086 30.2805 -81.52 153.4441 -131.0701 50.5505 48.7021 -129.6773 1.2802 -178.9241 179.6709 -0.5333 178.7605 -0.2547 0.3782 -178.637 -179.9115 -0.0677 0.2941 -179.862 0.0001 179.9108 179.0012 -1.088 179.9689 0.0971 0.1254 -179.7465 179.8854 -0.2432 -0.0252 179.8462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110380 LenC2= 17476 LenP2D= 53008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.38D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00088 0.00266 0.00322 0.00537 0.00634 0.00931 0.01018 0.01064 0.01171 0.01250 0.01319 0.01529 0.01547 0.01720 0.01760 0.01888 0.02035 0.02097 0.02111 0.02114 0.02122 0.02135 0.02139 0.02379 0.02787 0.02968 0.03495 0.04067 0.04507 0.04590 0.04914 0.05367 0.05408 0.05661 0.06087 0.06893 0.07281 0.07363 0.07401 0.07541 0.07606 0.09280 0.11358 0.13115 0.13625 0.15455 0.15619 0.15858 0.15993 0.15998 0.16000 0.16003 0.16017 0.16032 0.16080 0.16577 0.16705 0.18780 0.21048 0.21956 0.22351 0.23555 0.23772 0.24170 0.24361 0.24695 0.24857 0.24958 0.25003 0.25005 0.25034 0.25061 0.25164 0.25475 0.25721 0.26950 0.27859 0.28296 0.29234 0.30254 0.30963 0.31164 0.31833 0.32126 0.32652 0.32942 0.33031 0.33113 0.33152 0.33182 0.33326 0.33563 0.33700 0.33837 0.33914 0.34061 0.34437 0.34666 0.34749 0.35419 0.35694 0.36063 0.37994 0.38574 0.39546 0.40388 0.40940 0.41471 0.41695 0.42455 0.42975 0.44833 0.45444 0.45898 0.45988 0.46085 0.46861 0.47222 0.48164 0.49237 0.51563 0.62235 0.87853 0.96970 0.99836 RFO step: Lambda=-5.06258873D-08. 1 2 0.00122088 0.00000087 0.00000055 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.42945 3.43383 2.77842 1.87012 2.80070 2.66385 2.40792 2.38514 2.36320 2.78740 2.65888 2.61950 2.61761 2.67375 2.79145 2.71022 2.70229 2.80043 2.62443 2.57116 2.92226 2.08054 2.08501 2.65798 2.72096 2.90540 2.09539 2.05460 2.07913 2.08633 2.07753 2.08355 2.08362 2.07744 2.08268 2.08233 2.82252 2.68221 2.68982 2.66281 2.66090 2.06661 2.66050 2.06428 2.66120 2.06478 1.91741 2.04770 2.20660 2.21974 1.85466 2.08968 2.10321 2.09027 2.21749 2.05932 2.00637 1.81113 1.94366 1.88929 1.89254 1.91946 1.90845 1.90997 1.83532 2.29361 2.15399 1.93540 1.82872 1.94687 1.95100 1.90188 1.89942 2.20618 2.12601 1.95097 2.13047 2.20823 1.94447 1.97260 2.13553 2.17490 1.89422 1.85263 1.92408 1.91207 1.95010 1.92793 2.13652 2.11195 2.03471 1.87840 1.91927 1.91997 1.92521 1.92478 1.89636 1.87492 1.92015 1.91984 1.92927 1.93119 1.88876 2.14812 1.91411 2.22067 2.14830 2.07232 2.06146 2.12667 2.03326 2.12261 2.11729 2.07821 2.08720 2.06505 2.10385 2.11428 2.06934 2.10515 2.10869 2.06953 2.08315 2.13050 1.42470 -2.75076 -0.69856 1.89553 -2.33375 -0.24550 0.07496 -3.04265 -1.38420 0.72790 2.79842 1.67650 -2.49458 -0.42407 3.08741 -0.07851 0.01293 3.13019 -3.08541 0.07457 -0.01159 -3.13480 3.12841 -0.00502 -0.00394 -3.13738 -3.13909 0.00356 -0.00666 3.13599 3.13761 1.03995 -1.04802 0.00526 -2.09241 2.10281 3.13755 0.00024 -0.00786 3.13801 3.14137 -0.00127 0.00350 -3.13914 0.01681 -2.08417 2.11995 -3.12814 1.05405 -1.02501 -3.13026 0.00387 0.00489 3.12762 -1.18078 3.06870 0.96865 3.00806 0.97435 -1.12571 0.91039 -1.12331 3.05982 3.12380 -0.01073 0.00407 -3.13046 0.03111 -3.11500 -3.13863 -0.00155 3.00749 0.99185 -1.15051 -1.17834 3.08921 0.94685 0.92316 -1.09249 3.04834 -2.54881 0.64429 0.61802 -2.47207 0.08279 -3.09860 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0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00014 -0.00009 -0.00005 -0.00009 -0.00002 0.00003 -0.00003 0.00006 0.00001 0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00006 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00015 -0.00005 -0.00005 -0.00003 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00006 0.00012 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00016 0.00001 0.00019 0.00005 -0.00006 0.00003 0.00000 -0.00003 -0.00002 -0.00013 -0.00001 0.00019 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00016 0.00008 -0.00010 0.00018 -0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00005 -0.00004 -0.00007 0.00003 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00006 0.00001 0.00006 -0.00003 -0.00003 -0.00002 -0.00004 0.00006 -0.00009 0.00009 0.00000 -0.00007 0.00019 -0.00012 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00037 -0.00054 -0.00034 0.00171 0.00188 0.00192 -0.00023 -0.00015 -0.00093 -0.00114 -0.00095 -0.00036 -0.00057 -0.00038 0.00023 0.00102 -0.00024 0.00055 -0.00042 -0.00029 0.00006 0.00019 0.00011 0.00008 0.00017 0.00013 0.00007 0.00009 0.00001 0.00003 0.00067 0.00070 0.00070 0.00073 0.00076 0.00076 -0.00032 -0.00019 -0.00035 -0.00023 0.00000 -0.00002 0.00003 0.00001 0.00136 0.00133 0.00128 0.00133 0.00130 0.00125 -0.00034 -0.00030 0.00014 0.00001 -0.00008 0.00004 -0.00012 0.00005 0.00017 0.00002 -0.00010 0.00002 -0.00013 0.00038 0.00035 -0.00033 -0.00036 -0.00042 -0.00055 0.00049 0.00036 0.00028 0.00017 0.00002 0.00019 0.00008 -0.00007 0.00022 0.00012 -0.00003 0.00017 0.00027 0.00025 0.00035 0.00022 0.00013 0.00012 0.00003 -0.00021 -0.00038 -0.00011 -0.00028 -0.00001 0.00003 0.00008 0.00012 0.00007 0.00004 0.00025 0.00022 -0.00012 -0.00012 -0.00016 -0.00016 0.00004 0.00004 0.00008 0.00008 3.42943 3.43380 2.77846 1.87014 2.80084 2.66377 2.40787 2.38505 2.36318 2.78743 2.65885 2.61956 2.61762 2.67377 2.79146 2.71021 2.70234 2.80043 2.62443 2.57116 2.92228 2.08054 2.08502 2.65796 2.72094 2.90534 2.09539 2.05460 2.07912 2.08634 2.07754 2.08356 2.08361 2.07744 2.08269 2.08234 2.82267 2.68216 2.68976 2.66278 2.66094 2.06662 2.66051 2.06429 2.66118 2.06479 1.91735 2.04782 2.20665 2.21975 1.85464 2.08969 2.10320 2.09026 2.21748 2.05933 2.00637 1.81116 1.94369 1.88925 1.89250 1.91931 1.90846 1.91017 1.83537 2.29355 2.15402 1.93540 1.82869 1.94685 1.95088 1.90187 1.89961 2.20623 2.12599 1.95094 2.13051 2.20819 1.94448 1.97258 2.13552 2.17492 1.89406 1.85270 1.92398 1.91225 1.95006 1.92797 2.13655 2.11193 2.03470 1.87843 1.91932 1.91993 1.92514 1.92481 1.89635 1.87490 1.92020 1.91984 1.92927 1.93114 1.88877 2.14817 1.91409 2.22064 2.14828 2.07227 2.06152 2.12658 2.03336 2.12261 2.11722 2.07840 2.08708 2.06504 2.10386 2.11428 2.06937 2.10511 2.10870 2.06955 2.08315 2.13049 1.42433 -2.75130 -0.69890 1.89723 -2.33187 -0.24358 0.07473 -3.04280 -1.38513 0.72676 2.79747 1.67614 -2.49515 -0.42444 3.08765 -0.07749 0.01269 3.13074 -3.08583 0.07428 -0.01153 -3.13461 3.12853 -0.00494 -0.00377 -3.13725 -3.13902 0.00365 -0.00665 3.13602 3.13828 1.04065 -1.04731 0.00598 -2.09165 2.10357 3.13723 0.00005 -0.00821 3.13778 3.14137 -0.00129 0.00353 -3.13913 0.01817 -2.08284 2.12123 -3.12682 1.05536 -1.02376 -3.13060 0.00357 0.00504 3.12763 -1.18086 3.06874 0.96853 3.00811 0.97452 -1.12568 0.91030 -1.12329 3.05969 3.12417 -0.01038 0.00374 -3.13082 0.03069 -3.11555 -3.13813 -0.00118 3.00777 0.99202 -1.15049 -1.17815 3.08929 0.94678 0.92338 -1.09237 3.04831 -2.54865 0.64456 0.61827 -2.47171 0.08301 -3.09847 -3.10989 -0.00818 3.08727 -0.02102 -0.00530 -3.11359 3.11876 -0.01976 0.01503 -3.12349 0.01131 -3.12465 3.11944 -0.01652 3.13326 -0.00877 -0.01142 3.12973 3.13699 -0.00417 -0.01024 3.13179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000011 0.007704 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.436891e-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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 17 18 18 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 27 24 28 14 41 18 22 16 19 22 12 13 17 15 19 20 16 19 21 15 17 14 29 30 15 16 18 31 32 33 34 35 36 37 38 39 40 23 24 25 26 27 42 28 43 28 44 1.8148 1.8171 1.4703 0.9896 1.4821 1.4096 1.2742 1.2622 1.2506 1.475 1.407 1.3862 1.3852 1.4149 1.4772 1.4342 1.43 1.4819 1.3888 1.3606 1.5464 1.101 1.1033 1.4065 1.4399 1.5375 1.1088 1.0872 1.1002 1.104 1.0994 1.1026 1.1026 1.0993 1.1021 1.1019 1.4936 1.4194 1.4234 1.4091 1.4081 1.0936 1.4079 1.0924 1.4082 1.0926 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 18 12 12 13 15 15 19 16 16 19 15 8 8 8 14 14 29 8 8 15 3 3 3 12 12 18 9 9 11 5 5 10 8 8 11 4 4 4 14 14 33 6 6 9 9 9 9 35 35 36 10 10 10 38 38 39 4 4 7 22 22 24 1 1 23 23 23 27 24 24 28 25 25 28 2 2 26 3 4 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 41 22 13 17 17 19 20 20 19 21 21 17 14 29 30 29 30 30 15 16 16 12 18 31 18 31 31 11 13 13 10 13 13 11 32 32 14 33 34 33 34 34 9 10 10 35 36 37 36 37 37 38 39 40 39 40 40 7 23 23 24 25 25 23 26 26 27 42 42 28 43 43 28 44 44 26 27 27 109.8593 117.3243 126.4288 127.1818 106.2642 119.7296 120.5048 119.7635 127.0528 117.9906 114.9563 103.7702 111.3635 108.2484 108.4344 109.9772 109.346 109.4334 105.1561 131.4144 123.4147 110.8901 104.7782 111.5472 111.7843 108.9695 108.8287 126.4046 121.8116 111.7823 122.0672 126.5222 111.4101 113.0215 122.3569 124.6125 108.5306 106.1476 110.2415 109.5536 111.7325 110.4622 122.4135 121.0059 116.5806 107.6246 109.9659 110.0059 110.3062 110.2818 108.6534 107.4249 110.0162 109.9985 110.5393 110.6492 108.218 123.0779 109.6706 127.2352 123.0886 118.735 118.1131 121.8491 116.4974 121.6169 121.3118 119.0729 119.5877 118.3186 120.5417 121.1394 118.5643 120.616 120.8189 118.5756 119.3557 122.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 22 22 22 18 18 13 13 13 17 17 17 12 12 17 17 12 12 13 13 19 19 20 20 15 15 20 20 15 15 15 19 19 19 19 19 21 21 16 16 21 21 16 16 16 19 19 19 17 17 15 15 8 8 8 29 29 29 30 30 30 8 8 16 16 8 8 15 15 3 3 3 12 12 12 31 31 31 4 4 7 7 22 22 25 25 22 22 24 24 1 1 23 23 23 23 42 42 24 24 43 43 25 25 44 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 14 14 14 18 18 18 22 22 12 12 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 21 21 15 15 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 12 18 31 14 33 34 7 23 14 29 30 14 29 30 15 16 15 16 11 32 11 32 11 13 11 13 6 10 6 10 35 36 37 35 36 37 5 13 5 13 6 9 6 9 38 39 40 38 39 40 9 13 8 32 3 18 31 3 18 31 3 18 31 9 11 9 11 5 10 5 10 4 33 34 4 33 34 4 33 34 24 25 24 25 1 26 1 26 27 42 27 42 28 43 28 43 28 44 28 44 2 27 2 27 2 26 2 81.6294 -157.6069 -40.0243 108.6056 -133.7142 -14.0663 4.295 -174.3309 -79.3089 41.7055 160.3374 96.0565 -142.9291 -24.2972 176.8958 -4.4985 0.7409 179.3466 -176.7809 4.2724 -0.6641 -179.6107 179.245 -0.2878 -0.226 -179.7587 -179.8567 0.2042 -0.3818 179.679 179.7719 59.5845 -60.0471 0.3011 -119.8863 120.4822 179.7686 0.0139 -0.4503 179.7949 179.9871 -0.0728 0.2004 -179.8596 0.9634 -119.4144 121.4642 -179.2293 60.3929 -58.7286 -179.3507 0.2217 0.2803 179.1992 -67.6535 175.8236 55.4993 172.349 55.8261 -64.4982 52.1617 -64.3612 175.3145 178.9804 -0.6146 0.233 -179.362 1.7823 -178.4763 -179.83 -0.0886 172.3165 56.8285 -65.9193 -67.5136 176.9984 54.2506 52.8929 -62.595 174.6571 -146.0363 36.9149 35.4099 -141.6389 4.7436 -177.5368 -178.1903 -0.4707 176.8996 -1.1826 -0.2973 -178.3794 178.6922 -1.1339 0.8566 -178.9695 0.6439 -179.0315 178.7163 -0.9591 179.5294 -0.4955 -0.6455 179.3296 179.7338 -0.2411 -0.5915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 411.11169999999976 AuxInfo=1/0/N:20,21,27,25,26,12,18,17,28,14,23,24,13,15,16,22,19,2,1,11,9,10,8,3,5,7,6,4/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,25.1,26.1,27.1/rA:44ClClOOO1O1O1NNNN2CC3CC3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8;s3s12;s9s11s13;s5s10s13;s8s11;s4s14;s6s9s10;s9;s10;s4s7;s22;s1s23;s23;s24;s25;s2s26s27;s12;s12;s14;s17;s18;s18;s20;s20;s20;s21;s21;s21;s3;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374966 0.000000 7.277495 9.827325 0.000000 4.063375 6.575873 3.541603 0.000000 5.906746 6.651815 4.336502 3.380366 0.000000 10.159799 9.602051 7.591696 7.953221 4.614296 0.000000 3.011385 6.794997 4.583881 2.263674 3.743510 8.057048 0.000000 7.227097 9.520684 3.053032 4.446469 3.120916 5.423189 4.270656 0.000000 9.652278 10.305627 6.011286 7.119038 4.150618 2.302251 7.086910 3.582805 0.000000 7.968278 7.923434 5.734472 5.651083 2.298157 2.316316 5.828379 3.766906 2.439694 0.000000 9.380521 11.272982 4.730398 6.686173 4.706672 4.796217 6.472044 2.289828 2.504467 4.150356 0.000000 6.075293 8.942649 2.427490 3.288015 3.180485 6.571250 3.072461 1.468599 4.951766 4.608043 3.709849 0.000000 7.507173 8.983273 3.925517 4.797203 2.393433 4.051777 4.764740 1.407451 2.451830 2.390249 2.314091 2.559692 0.000000 6.057923 8.547133 1.434838 2.418981 3.119489 6.927502 3.312317 2.494778 5.548023 4.846850 4.610569 1.545068 3.205830 0.000000 8.859076 10.180816 4.833698 6.201186 3.672759 3.550189 6.103129 2.254442 1.392267 2.776092 1.388260 3.685203 1.426238 4.415843 0.000000 6.928694 7.693778 4.471671 4.376942 1.219533 3.650580 4.542758 2.596643 2.934183 1.433760 3.689003 3.218669 1.443275 3.471664 2.525756 0.000000 8.454085 10.878245 3.686447 5.735648 4.409700 5.732303 5.470263 1.388372 3.557176 4.557593 1.373206 2.560886 2.246232 3.588289 2.191208 3.668576 0.000000 5.029977 8.021735 2.339018 1.450860 3.887313 8.178082 2.700314 3.850394 6.966113 5.966312 6.063880 2.554982 4.566503 1.538142 5.861407 4.582964 4.953549 0.000000 9.269282 9.248826 6.440388 6.914099 3.637190 1.215429 6.994179 4.210620 1.427497 1.431628 3.769704 5.363120 2.836517 5.764806 2.440977 2.556579 4.585931 7.046922 0.000000 11.069830 11.688971 7.123539 8.551246 5.634025 2.802029 8.467312 4.734080 1.483631 3.808522 3.009653 6.177514 3.810982 6.835817 2.493756 4.417779 4.326969 8.301515 2.519387 0.000000 7.929182 6.923802 6.702287 5.964348 2.748587 2.740479 6.273700 5.073177 3.779131 1.489749 5.640042 5.675028 3.769437 5.706392 4.264756 2.504161 5.992422 6.587713 2.475451 4.994618 0.000000 2.980166 5.975656 4.485966 1.383793 3.318338 7.872771 1.208095 4.566044 7.130806 5.571359 6.797980 3.436496 4.844117 3.172189 6.257606 4.342101 5.883688 2.424028 6.862073 8.576005 5.815714 0.000000 2.691041 4.495968 5.684254 2.332032 3.548252 7.928774 2.433400 5.613134 7.613091 5.681202 7.722686 4.695661 5.569189 4.353767 6.965817 4.712682 6.981317 3.692860 7.071368 9.087919 5.539373 1.479921 0.000000 1.714081 3.973221 6.928110 3.493065 4.830470 9.018345 3.088188 6.806420 8.797800 6.843404 8.907340 5.832545 6.802061 5.617857 8.173226 5.954402 8.141574 4.787024 8.218950 10.255567 6.585544 2.496147 1.403726 0.000000 3.996810 3.987855 5.860942 2.852552 3.050251 7.143072 3.539123 5.722983 7.147802 4.976269 7.652468 5.079151 5.370678 4.570213 6.708293 4.250578 7.107800 4.226940 6.406888 8.623478 4.570571 2.502371 1.403477 2.427406 0.000000 2.693026 2.688016 8.109515 4.655399 5.567367 9.403594 4.439965 7.906570 9.504180 7.363009 9.908219 7.055317 7.717345 6.793251 9.045546 6.693500 9.259542 6.033206 8.748528 10.951993 6.829557 3.786958 2.439904 1.395161 2.824498 0.000000 4.510071 2.692283 7.206917 4.184620 4.093184 7.598145 4.760528 6.981536 7.980056 5.643182 8.781872 6.435534 6.472368 5.942847 7.728818 5.212390 8.352137 5.590311 7.049015 9.420713 4.884108 3.782287 2.424641 2.796115 1.397225 2.450630 0.000000 3.976488 1.721306 8.198332 4.899026 5.230602 8.729623 5.097050 7.951881 9.108754 6.807112 9.823024 7.281685 7.543835 6.897609 8.819095 6.345649 9.323091 6.337684 8.195814 10.544094 6.047245 4.254365 2.774667 2.390570 2.408039 1.398607 1.397906 0.000000 5.155762 8.156801 3.381006 3.024110 2.910924 6.610521 2.176447 2.127949 5.227615 4.542771 4.312307 1.126495 2.851671 2.195611 4.086923 3.165069 3.300039 2.719518 5.444013 6.525382 5.445534 2.724518 3.931019 4.954671 4.464685 6.177007 5.781698 6.496111 0.000000 6.398528 9.796088 2.586675 3.885925 4.288792 7.493061 3.443964 2.122240 5.695081 5.642002 4.023207 1.115359 3.447730 2.190684 4.345082 4.286949 2.691140 2.871669 6.279404 6.782206 6.761889 4.030280 5.417925 6.431404 5.983030 7.732645 7.356448 8.104733 1.796147 0.000000 6.237607 7.967441 2.105373 2.475821 2.341001 6.161004 3.684447 2.685282 5.057919 4.047300 4.629886 2.211433 2.872712 1.118062 4.129821 2.771731 3.885001 2.190897 5.060010 6.413605 4.780557 3.257876 4.121460 5.490752 3.995545 6.512134 5.294196 6.396754 2.656343 3.122658 0.000000 8.783878 11.637884 3.779247 6.136483 5.310721 6.787704 5.790844 2.191184 4.568882 5.633948 2.171441 2.903104 3.291461 3.938548 3.237980 4.681851 1.084839 5.158185 5.657251 5.176563 7.055909 6.321358 7.549509 8.655940 7.821599 9.854233 9.119569 10.031713 3.710996 2.592114 4.475731 0.000000 5.643484 8.408387 2.424610 2.010233 4.644395 8.842348 3.690780 4.666225 7.667816 6.671519 6.763516 3.480002 5.355921 2.194974 6.592659 5.349684 5.673598 1.109399 7.739824 8.972831 7.229717 3.246221 4.320783 5.372439 4.734192 6.539453 6.017341 6.783707 3.799262 3.701394 2.690160 5.816711 0.000000 4.742523 8.458605 2.879813 2.107397 4.576566 8.830164 2.420837 4.116629 7.482933 6.634435 6.330235 2.668724 5.038555 2.228473 6.288730 5.211678 5.099366 1.103593 7.667889 8.776758 7.323772 2.589450 4.009125 4.880411 4.831129 6.224270 6.181294 6.748081 2.690482 2.609094 3.104685 5.129521 1.814066 0.000000 11.621446 11.771469 8.002105 9.203214 6.095450 2.350083 9.163690 5.659474 2.135443 4.008370 4.093233 7.065182 4.587102 7.647625 3.407720 4.915952 5.380807 9.082674 2.583906 1.106970 4.932837 9.195975 9.558450 10.697846 8.971177 11.274808 9.630095 10.757925 7.333859 7.746982 7.112442 6.264221 9.743526 9.615036 0.000000 11.206171 12.148444 7.505370 8.936460 6.119114 3.560012 8.589245 4.882037 2.134841 4.441688 2.978902 6.323000 4.144833 7.195543 2.794759 4.909907 4.298850 8.632217 3.244802 1.105193 5.667149 8.845864 9.427814 10.526790 9.097790 11.269767 9.929960 10.970002 6.613626 6.804721 6.912048 5.033280 9.379068 8.981212 1.800145 0.000000 11.619054 12.354828 6.961290 8.801805 6.098936 3.567049 8.901773 4.908252 2.133246 4.438641 3.004579 6.359201 4.155508 6.896236 2.808261 4.905099 4.328921 8.413844 3.247398 1.104839 5.658560 8.982781 9.586134 10.819995 9.120267 11.573545 9.982341 11.163569 6.878778 6.888533 6.510260 5.068780 8.983908 8.917994 1.800697 1.791224 0.000000 6.943529 5.901181 6.653859 5.348232 2.394705 3.752828 5.555082 5.151619 4.541517 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3.366026 5.837889 1.099332 6.225090 5.816750 6.913038 4.526703 6.986535 4.601811 5.939922 4.871555 6.454348 4.802639 7.155446 6.872623 7.267017 5.844473 6.455577 6.459843 0.000000 9.933529 7.732001 7.913095 7.244461 3.565719 2.693105 8.463116 5.686981 4.063909 2.128098 6.063048 6.379406 4.370309 6.883479 4.696583 3.221277 6.507147 7.833580 2.736888 5.121992 1.102108 7.643049 7.251603 8.273035 6.011978 8.269249 5.970536 7.193557 5.898645 7.338575 6.138618 7.570072 8.396819 8.609753 4.877113 5.655030 5.941191 1.809237 0.000000 10.318078 8.376707 7.392324 7.051398 3.582425 2.667676 8.677032 5.708908 4.056366 2.127737 6.070978 6.390186 4.379940 6.509889 4.699230 3.233481 6.523903 7.499856 2.724223 5.111937 1.101924 7.756695 7.507056 8.666014 6.253011 8.777051 6.372559 7.715437 6.101400 7.444513 5.581783 7.592896 7.852745 8.414168 4.861135 5.923339 5.657534 1.810288 1.785560 0.000000 8.538165 10.631127 0.989626 4.410467 4.762500 7.109504 5.589522 2.891722 5.314979 5.557142 3.905093 2.849849 3.669481 2.032153 4.176357 4.511769 3.078036 3.235596 5.958048 6.214757 6.702626 5.423234 6.569789 7.907926 6.557195 9.022267 7.850125 8.970535 3.834164 3.185065 2.315227 3.161636 3.378753 3.658957 7.101556 6.621879 5.874380 6.609499 7.607694 6.980661 0.000000 5.007494 4.959387 5.304960 2.475148 2.325517 6.947474 3.829679 4.586543 6.500286 4.631533 6.651476 3.834770 4.451498 3.848822 5.834989 3.578872 5.971741 3.724885 6.014968 7.974406 4.654207 2.696286 2.175961 3.428768 1.093605 3.922772 2.167794 3.414349 2.971401 4.650180 3.453786 6.596105 4.300364 4.435652 8.425116 8.367827 8.409258 3.715197 5.280234 5.357300 5.693418 0.000000 2.856916 2.917759 9.332710 5.752534 7.134281 11.410569 5.198889 8.853060 11.080143 9.239167 10.992967 7.773728 9.027723 7.994478 10.367151 8.297659 10.114246 7.116734 10.586511 12.505306 9.002286 4.736799 3.457572 2.177892 3.921660 1.092368 3.454058 2.183111 6.797098 8.029567 8.044909 10.452908 7.628286 7.197062 12.946337 12.667371 13.078923 8.003219 9.228632 9.797298 10.026097 5.015124 0.000000 5.729972 2.930808 7.785096 4.810051 3.905576 7.580400 5.760731 6.716813 7.822768 5.578432 8.533312 6.184361 6.256830 6.335187 7.502938 5.056464 8.072139 6.176920 6.972846 9.258546 4.950849 4.686939 3.458731 3.916985 2.177991 3.452075 1.092636 2.180284 5.215206 6.974631 5.832271 8.800488 6.659118 6.834292 9.465110 9.657679 9.877703 3.894579 5.216350 5.618472 8.101486 2.504591 4.355059 0.000000 0.2219289 0.0798604 0.0622147 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= 309 309 309 309 309 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 21736 NPrTT= 110380 LenC2= 17100 LenP2D= 51713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.10D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 310 310 310 310 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2170.38235883904 -2170.01530837353 0.367050465506 -2170.75760884299 -0.742300469463 -2170.83921010270 -0.081601259712 -2170.92680272707 -0.087592624363 -2170.93793981266 -0.011137085589 -2170.94066314592 -0.002723333261 -2170.94082850811 -0.000165362192 -2170.94087078117 -0.000042273059 -2170.94087591048 -0.000005129314 -2170.94099385687 -0.000117946383 -2170.94099943451 -0.000005577647 -2170.94099527929 0.000004155222 -2170.94100076518 -0.000005485884 -2170.94100095604 -0.000000190868 -2170.94100095964 -0.000000003595 -2170.94100095985 -0.000000000208 -2170.94100095993 -0.000000000077 -2170.94100095986 0.000000000061 -2170.94100096 19 2.163869797973e+03 -1.102441132535e+04 3.731768511583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 939524096 MDV= 939303323 LenX= 939303323 LenY= 939195298 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. -7.00484611e-01 4.75790355e-01 5.22513471e-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 17 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026214423 0.030337415 -0.030407813 0.021621999 -0.040547246 0.005894937 -0.009240715 0.019804007 0.013022621 0.010378559 -0.011510861 0.014516697 0.072713409 0.003743851 0.014610287 -0.029164218 -0.059099647 0.006450139 -0.011426782 0.025439288 -0.063053090 -0.005046081 0.003765055 -0.000938261 0.000438910 0.006418504 -0.001865046 -0.006454080 -0.001992621 -0.003804783 -0.000758034 0.003210418 -0.000813341 0.016609009 -0.009475930 -0.014329383 -0.014752207 -0.001399382 -0.003617860 0.003033914 0.001418072 -0.003009903 0.018161994 0.003195187 0.003269418 -0.062303638 -0.003746085 -0.012932012 -0.007068501 -0.018253796 0.002766637 0.000796107 0.002845475 0.009727505 0.021161499 0.051415281 -0.006174360 -0.002745965 -0.001295913 -0.000332315 0.001621713 -0.001987111 -0.002672668 0.007878778 -0.022600442 0.049265810 -0.001755441 0.002379498 -0.003452427 -0.014039119 -0.020813000 0.015641521 -0.009303549 0.002103153 0.008740718 0.004135319 -0.001234436 -0.001863485 -0.006355321 -0.001894575 0.005425450 -0.010542666 0.021351515 -0.003922121 -0.010565993 0.006660747 0.007871553 -0.002754574 -0.006059864 0.005384731 0.005971673 0.004841189 -0.006370407 0.002166826 0.001397825 -0.000300162 -0.007617899 0.000956538 -0.005435225 -0.002668407 0.000801012 -0.001430449 0.006336428 0.003394941 0.000521743 0.001597568 0.000397310 0.001108159 0.001530697 0.000159721 -0.000472683 -0.003412810 0.003866526 0.000648564 -0.001877931 0.005665114 0.001066457 -0.000056169 -0.000109103 0.000907689 -0.008089327 -0.000665507 0.002577687 0.005016533 -0.000892733 -0.003023535 0.000790730 -0.000072184 -0.000095031 -0.000176658 -0.001917207 0.000898041 0.072713409 0.016270416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2170.97190062653 -2170.97199674909 -0.000096122564 -2170.97199646533 0.000000283769 -2170.97220170903 -0.000205243704 -2170.97219876300 0.000002946028 -2170.97220269036 -0.000003927361 -2170.97220795285 -0.000005262491 -2170.97220813426 -0.000000181408 -2170.97220813601 -0.000000001750 -2170.97220813656 -0.000000000546 -2170.97220813662 -0.000000000067 -2170.97220813664 -0.000000000016 -2170.97220814 12 2.162790806054e+03 -1.086130417545e+04 3.650555233401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 939524096 MDV= 939303323 LenX= 939303323 LenY= 939195298 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 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97496 1.00962 1.09543 0.92253 1.79537 1.79190 1.79995 0.22773 0.22794 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0.94483 0.89962 0.75626 0.19624 -0.00822 0.19723 1.17435 0.81405 0.75193 0.51263 0.93360 0.88190 0.81294 0.18882 -0.05772 0.20034 1.17437 0.81408 0.75355 0.51655 0.88441 0.94070 0.79797 0.02016 0.12253 0.20635 1.17453 0.81397 0.75536 0.63705 0.90880 0.78287 0.83492 0.01458 -0.03784 0.20474 0.50819 0.22342 0.50859 0.24307 0.51288 0.23368 0.50907 0.20749 0.51187 0.23472 0.50485 0.24359 0.50314 0.22491 0.50861 0.23979 0.50889 0.24249 0.50488 0.23458 0.50798 0.23647 0.50800 0.23734 0.48569 0.15362 0.50398 0.17867 0.50638 0.20776 0.50999 0.22315 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 Cl Cl O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.001175 -0.032893 -0.443234 -0.270437 -0.297529 -0.260680 -0.215406 -0.160085 -0.147563 -0.225760 -0.086183 -0.389383 0.121805 -0.079705 0.068662 0.207719 -0.224385 -0.324542 0.211913 -0.608566 -0.598735 0.160069 0.406608 -0.291731 -0.318554 -0.212832 -0.230670 -0.088972 0.268387 0.248341 0.253435 0.283441 0.253410 0.251565 0.271953 0.251606 0.248613 0.260540 0.255544 0.254656 0.360691 0.317350 0.285855 0.266858 0.00000 -1.02111546e+00 3.07605270e-01 4.29716787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5954 0.7819 1.0922 2.9224 -187.7602 -184.4072 -175.8005 -13.0990 2.8295 3.0067 -5.1042 -1.7512 6.8555 -13.0990 2.8295 3.0067 -225.9386 53.9532 89.8336 -66.3316 50.3907 25.8900 -89.2962 16.6143 33.5046 1.1831 -14957.1071 -5255.6219 -815.6336 135.9527 216.1521 316.6806 17.9962 197.3793 100.4833 -3798.6665 -2694.4956 -957.9762 215.9854 118.1287 134.3570 0 -2170.9722081 6.109E-9 2.308E-5 -3.7948709,-1.3019994,5.0968703,-9.738794,2.1036412,2.2354274 C01 [X(C17H16Cl2N4O5)] -1.0211155 0.3076053 0.4297168 @ -0.000014933 -0.000004702 0.000003285 -0.000007047 0.000009954 -0.000000890 0.000021594 0.000018029 0.000014847 0.000051726 -0.000042210 -0.000049650 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-0.000003711 0.000001788 0.000000677 0.000001132 0.000015829 -0.000008870 -0.000008220 -0.000001586 -0.000010887 -0.000017488 -0.000005475 -0.000000427 0.000000762 -0.000006684 -0.000004261 0.000000218 0.000002874 0.000004865 -0.000001453 -0.000001981 0.000005924 0.000016483 -0.000002508 0.000002513 0.000005604 0.000005097 -0.000003484 0.000014129 -0.000012852 -0.000006781 -0.000012201 0.000003082 -0.000013017 0.000005389 0.000007448 -0.000001837 0.000001712 -0.000004726 -0.000001164 -0.000000568 411.11169999999976 AuxInfo=1/0/N:20,21,27,25,26,12,18,17,28,14,23,24,13,15,16,22,19,2,1,11,9,10,8,3,5,7,6,4/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,25.1,26.1,27.1/rA:44ClClOOO1O1O1NNNN2CC3CC3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8;s3s12;s9s11s13;s5s10s13;s8s11;s4s14;s6s9s10;s9;s10;s4s7;s22;s1s23;s23;s24;s25;s2s26s27;s12;s12;s14;s17;s18;s18;s20;s20;s20;s21;s21;s21;s3;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000195236 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H16Cl2N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 411.11169999999976 0 1 AuxInfo=1/0/N:20,21,27,25,26,12,18,17,28,14,23,24,13,15,16,22,19,2,1,11,9,10,8,3,5,7,6,4/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,25.1,26.1,27.1/rA:44ClClOOO1O1O1NNNN2CC3CC3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8;s3s12;s9s11s13;s5s10s13;s8s11;s4s14;s6s9s10;s9;s10;s4s7;s22;s1s23;s23;s24;s25;s2s26s27;s12;s12;s14;s17;s18;s18;s20;s20;s20;s21;s21;s21;s3;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24061.inp" -scrdir="/scratch/" chk=000195236-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195236 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 35 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000042 0.099359 0.025798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252302e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2876.9859427625 328 760 328 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.11169999999976 AuxInfo=1/0/N:20,21,27,25,26,12,18,17,28,14,23,24,13,15,16,22,19,2,1,11,9,10,8,3,5,7,6,4/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,25.1,26.1,27.1/rA:44ClClOOO1O1O1NNNN2CC3CC3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8;s3s12;s9s11s13;s5s10s13;s8s11;s4s14;s6s9s10;s9;s10;s4s7;s22;s1s23;s23;s24;s25;s2s26s27;s12;s12;s14;s17;s18;s18;s20;s20;s20;s21;s21;s21;s3;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511025 0.000000 7.685481 10.157669 0.000000 4.443663 6.733409 3.692760 0.000000 7.026899 6.692931 4.763909 3.732479 0.000000 11.617542 10.254954 7.706390 8.297917 4.715034 0.000000 3.111750 6.959256 4.733377 2.339922 5.110626 9.549767 0.000000 7.794405 9.194298 3.023340 4.319857 3.129264 5.459405 4.956245 0.000000 10.727387 10.529234 5.943295 7.235979 4.203025 2.347219 8.242023 3.563644 0.000000 9.318243 8.359513 5.944508 5.993389 2.370854 2.344655 7.289377 3.753547 2.420213 0.000000 10.023114 11.098064 4.469886 6.575279 4.738555 4.815637 7.167980 2.290830 2.476057 4.121889 0.000000 6.460452 8.466039 2.484848 3.026846 3.182237 6.628050 3.535325 1.475031 4.946746 4.622781 3.712443 0.000000 8.395873 8.913356 3.996194 4.861882 2.425002 4.090091 5.823553 1.407018 2.439490 2.374397 2.314483 2.572986 0.000000 6.589088 8.704493 1.470276 2.451262 3.502351 7.115430 3.741945 2.495772 5.585782 5.081813 4.505244 1.546391 3.318110 0.000000 9.724683 10.163997 4.725933 6.208119 3.697129 3.586752 7.073807 2.234480 1.385181 2.742722 1.388790 3.673608 1.406542 4.407250 0.000000 8.077950 7.824409 4.740532 4.651449 1.274214 3.691341 5.892109 2.594845 2.929748 1.434185 3.684787 3.238389 1.439870 3.745237 2.506424 0.000000 8.902879 10.523648 3.418411 5.532655 4.419184 5.744534 5.953559 1.386180 3.515750 4.522886 1.360601 2.562923 2.234652 3.449810 2.163221 3.655188 0.000000 5.441369 8.203664 2.383011 1.482065 4.285197 8.422876 2.786875 3.857780 7.037719 6.252221 5.977025 2.553393 4.689351 1.537472 5.876011 4.877496 4.832815 0.000000 10.576208 9.704427 6.512954 7.179029 3.710492 1.262160 8.374756 4.198860 1.414887 1.429991 3.738941 5.374548 2.828466 5.907638 2.421665 2.563839 4.548026 7.238690 0.000000 12.104865 11.934974 6.940742 8.617566 5.680186 2.833052 9.539376 4.701911 1.477171 3.785848 2.963290 6.156128 3.790084 6.801448 2.485569 4.406804 4.269281 8.299831 2.501801 0.000000 9.507660 7.688797 7.021141 6.461023 2.815512 2.718061 7.887106 5.061422 3.746140 1.481922 5.603753 5.699352 3.750764 6.019765 4.223125 2.499589 5.956463 6.982909 2.455444 4.957168 0.000000 3.207635 6.130254 4.647517 1.409650 4.275168 8.904134 1.250551 4.805827 7.830771 6.581638 7.092137 3.442543 5.426119 3.422146 6.775674 5.229132 5.990993 2.470145 7.782011 9.210348 7.017870 0.000000 2.833110 4.638348 5.896116 2.373909 4.270249 8.922835 2.460726 5.625963 8.206124 6.599589 7.866913 4.454426 5.941420 4.539138 7.329446 5.406499 6.915042 3.757613 7.916506 9.642354 6.737602 1.493613 0.000000 1.814788 4.088983 7.181343 3.649459 5.564224 10.122945 3.102779 6.915978 9.482160 7.835999 9.136578 5.725897 7.255102 5.878673 8.623059 6.702527 8.163547 4.963489 9.158820 10.908537 7.868097 2.561293 1.419365 0.000000 4.136415 4.097515 6.060169 2.775948 3.327249 7.869494 3.620743 5.415987 7.458246 5.581872 7.535035 4.522061 5.390215 4.609499 6.772801 4.560051 6.783128 4.195095 6.965828 8.925523 5.509829 2.510198 1.423389 2.438159 0.000000 2.749700 2.780521 8.364982 4.789600 6.057529 10.394158 4.477003 7.847167 10.045521 8.193605 9.991914 6.794817 7.984671 6.995059 9.336301 7.234710 9.136028 6.193523 9.551394 11.482309 7.987900 3.853295 2.469236 1.409098 2.829347 0.000000 4.637593 2.791762 7.412404 4.155749 4.066952 8.182072 4.849674 6.540985 8.132142 6.040137 8.527224 5.798812 6.310679 5.954002 7.632420 5.280018 7.905063 5.589773 7.441844 9.588330 5.644226 3.816334 2.468186 2.824418 1.408086 2.463854 0.000000 4.065895 1.817102 8.438438 4.963968 5.404407 9.482425 5.168675 7.657767 9.412400 7.372698 9.693435 6.797711 7.547305 6.999462 8.870013 6.595069 8.995168 6.427953 8.752659 10.854956 6.966060 4.313330 2.821269 2.418644 2.421179 1.407878 1.408244 0.000000 5.725631 7.415594 3.429531 2.664528 2.633301 6.574270 3.068711 2.098786 5.174404 4.413654 4.344606 1.100972 2.767327 2.183298 4.041413 3.000910 3.349348 2.768565 5.363600 6.490518 5.298627 2.807025 3.571834 4.826692 3.570904 5.810155 4.798299 5.769907 0.000000 6.402765 9.032057 2.674150 3.502410 4.227208 7.497357 3.350165 2.102936 5.648535 5.597420 4.014854 1.103340 3.417844 2.176951 4.303300 4.248549 2.700471 2.828161 6.237442 6.724544 6.722126 3.649367 4.831891 5.959491 5.172878 7.129819 6.472476 7.322397 1.799393 0.000000 6.987311 8.403783 2.142130 2.626069 2.859929 6.430855 4.406062 2.707158 5.170303 4.380614 4.575188 2.176142 3.041417 1.108830 4.180015 3.148067 3.784316 2.166504 5.288944 6.454697 5.194747 3.793114 4.625954 6.030037 4.376180 6.995685 5.615479 6.794327 2.539276 3.085914 0.000000 8.972973 11.127182 3.369628 5.800915 5.300981 6.805839 5.937019 2.171817 4.536290 5.599172 2.171152 2.872042 3.275449 3.695997 3.219355 4.662181 1.087245 4.916179 5.624030 5.130114 7.019367 6.178763 7.259016 8.445246 7.326318 9.519592 8.523834 9.527855 3.774700 2.590214 4.281172 0.000000 5.963590 8.683737 2.585506 2.077018 4.919205 8.929833 3.633105 4.657938 7.626633 6.813760 6.636634 3.501245 5.394886 2.169475 6.525611 5.520647 5.558457 1.100229 7.790561 8.861160 7.468164 3.231776 4.392138 5.538667 4.777408 6.728755 6.113141 6.947771 3.791047 3.804775 2.509670 5.628698 0.000000 5.160010 8.617649 2.696575 2.132518 5.067494 9.155623 2.324549 4.181852 7.604562 7.010652 6.254115 2.782833 5.233213 2.199943 6.349340 5.596528 4.987474 1.104039 7.933938 8.804846 7.824367 2.535805 4.004737 5.027266 4.733122 6.365365 6.131792 6.805780 3.051258 2.611963 3.099283 4.851583 1.810717 0.000000 12.757562 12.135529 7.836978 9.299494 6.103998 2.319627 10.322543 5.599889 2.091432 3.941504 4.031953 7.017444 4.530911 7.616336 3.367364 4.863154 5.304446 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3.669481 2.032154 4.176357 4.511769 3.078036 3.235596 5.958048 6.214757 6.702626 5.423235 6.569789 7.907926 6.557196 9.022267 7.850126 8.970536 3.834165 3.185066 2.315228 3.161637 3.378753 3.658958 7.101556 6.621879 5.874379 6.609499 7.607694 6.980661 0.000000 5.007495 4.959387 5.304960 2.475149 2.325517 6.947473 3.829678 4.586543 6.500286 4.631533 6.651476 3.834770 4.451499 3.848821 5.834989 3.578872 5.971741 3.724886 6.014968 7.974407 4.654207 2.696286 2.175961 3.428768 1.093605 3.922772 2.167794 3.414349 2.971401 4.650180 3.453786 6.596105 4.300364 4.435652 8.425116 8.367828 8.409258 3.715197 5.280234 5.357300 5.693419 0.000000 2.856916 2.917759 9.332710 5.752534 7.134282 11.410569 5.198889 8.853060 11.080144 9.239167 10.992967 7.773728 9.027724 7.994478 10.367151 8.297659 10.114246 7.116735 10.586511 12.505306 9.002286 4.736800 3.457572 2.177892 3.921660 1.092368 3.454058 2.183111 6.797098 8.029567 8.044909 10.452908 7.628287 7.197062 12.946337 12.667371 13.078923 8.003219 9.228633 9.797298 10.026098 5.015125 0.000000 5.729972 2.930808 7.785096 4.810052 3.905576 7.580400 5.760730 6.716812 7.822768 5.578432 8.533312 6.184361 6.256830 6.335186 7.502937 5.056465 8.072139 6.176920 6.972846 9.258546 4.950848 4.686940 3.458731 3.916984 2.177991 3.452074 1.092636 2.180283 5.215206 6.974631 5.832271 8.800487 6.659118 6.834291 9.465110 9.657679 9.877703 3.894579 5.216350 5.618472 8.101487 2.504591 4.355059 0.000000 C17H16Cl2N4O5 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 0 411.11169999999976 AuxInfo=1/0/N:20,21,27,25,26,12,18,17,28,14,23,24,13,15,16,22,19,2,1,11,9,10,8,3,5,7,6,4/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,25.1,26.1,27.1/rA:44ClClOOO1O1O1NNNN2CC3CC3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s8;s3s12;s9s11s13;s5s10s13;s8s11;s4s14;s6s9s10;s9;s10;s4s7;s22;s1s23;s23;s24;s25;s2s26s27;s12;s12;s14;s17;s18;s18;s20;s20;s20;s21;s21;s21;s3;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2219289 0.0798604 0.0622147 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= 21736 NPrTT= 110380 LenC2= 17100 LenP2D= 51713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.10D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 310 310 310 310 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2170.41609895413 -2169.86282916688 0.553269787255 -2170.76533963822 -0.902510471346 -2170.84705780424 -0.081718166020 -2170.95480654426 -0.107748740017 -2170.96858749472 -0.013780950462 -2170.97184150962 -0.003254014903 -2170.97202525847 -0.000183748845 -2170.97209030934 -0.000065050875 -2170.97209774362 -0.000007434275 -2170.97210992782 -0.000012184204 -2170.97211336739 -0.000003439563 -2170.97211058915 0.000002778237 -2170.97211651651 -0.000005927364 -2170.97211678123 -0.000000264722 -2170.97211678813 -0.000000006892 -2170.97211678845 -0.000000000323 -2170.97211678847 -0.000000000024 -2170.97211678855 -0.000000000075 -2170.97211679 19 2.162791097392e+03 -1.086130517274e+04 3.650556015794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345862 IEndB= 345862 NGot= 939524096 MDV= 939302787 LenX= 939302787 LenY= 939194762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 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= 670000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 6.27D+02 1.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 2.99D+02 3.32D+00. 132 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 1.38D+00 1.43D-01. 132 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 1.39D-03 5.03D-03. 115 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 4.12D-07 4.17D-05. 23 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 4.64D-11 7.12D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 1.05D-14 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 669 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.362 -8.714 306.874 7.282 22.619 141.858 544.636 -8.594 600.529 12.793 81.824 260.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7735.900S Thu Nov 2 00:45:57 2017 -100.71992 -100.71608 -18.82201 -18.79236 -18.77844 -18.76650 -18.75877 -14.10069 -14.08214 -14.07642 -14.02774 -10.05575 -10.04915 -10.04067 -10.00153 -9.99518 -9.99452 -9.99202 -9.98716 -9.97251 -9.97128 -9.96977 -9.95552 -9.94459 -9.94317 -9.93762 -9.93746 -9.93730 -9.19891 -9.19503 -7.02476 -7.02118 -7.01101 -7.01043 -7.00715 -7.00619 -1.02383 -1.00249 -0.98228 -0.97066 -0.96148 -0.94788 -0.91072 -0.87548 -0.85008 -0.84145 -0.80558 -0.77026 -0.75140 -0.73599 -0.71212 -0.69502 -0.68494 -0.67613 -0.66595 -0.62050 -0.61001 -0.59929 -0.58352 -0.56725 -0.56274 -0.54451 -0.53268 -0.50905 -0.50356 -0.48023 -0.47699 -0.46958 -0.45849 -0.45357 -0.45046 -0.44315 -0.43456 -0.42587 -0.42101 -0.42028 -0.41819 -0.41232 -0.40425 -0.40239 -0.39342 -0.38995 -0.38730 -0.38456 -0.37348 -0.36761 -0.36601 -0.36122 -0.35954 -0.35933 -0.35617 -0.34435 -0.32584 -0.31830 -0.30910 -0.30428 -0.29223 -0.28648 -0.28183 -0.27272 -0.27161 -0.26343 -0.25360 -0.25231 -0.25055 -0.24819 -0.24229 -0.23739 -0.23233 -0.21514 -0.09967 -0.09216 -0.06866 -0.04534 -0.04411 -0.03202 -0.02995 -0.00720 -0.00094 0.04960 0.05109 0.05569 0.06284 0.06810 0.06886 0.07814 0.08170 0.08795 0.09418 0.09907 0.10695 0.10912 0.11353 0.12036 0.12719 0.13277 0.13849 0.14174 0.14549 0.15152 0.15785 0.15963 0.16284 0.16477 0.17243 0.17478 0.17867 0.18745 0.19183 0.19510 0.20232 0.21811 0.22404 0.22725 0.22888 0.23530 0.23761 0.24160 0.24987 0.25288 0.25759 0.26013 0.26764 0.27210 0.27711 0.28232 0.28925 0.29068 0.30384 0.30682 0.31181 0.31434 0.31989 0.32311 0.32714 0.33204 0.33312 0.33617 0.33927 0.35122 0.35527 0.36018 0.36783 0.37158 0.37458 0.38004 0.38305 0.38602 0.39061 0.39421 0.39915 0.40302 0.40742 0.41144 0.42287 0.42944 0.43412 0.43901 0.44426 0.45787 0.46779 0.47874 0.49016 0.50144 0.50537 0.50569 0.51808 0.52632 0.52900 0.54259 0.54816 0.57312 0.58844 0.59287 0.59800 0.61014 0.61905 0.62651 0.64360 0.64677 0.65667 0.66213 0.66668 0.67635 0.67852 0.69382 0.71115 0.72566 0.72945 0.73946 0.74876 0.75105 0.76556 0.77404 0.77937 0.78135 0.79715 0.80794 0.81314 0.81973 0.82919 0.84092 0.85461 0.85911 0.86377 0.87998 0.88566 0.89725 0.91159 0.91507 0.93618 0.94114 0.94346 0.94733 0.96304 0.96578 0.97602 0.99346 1.01981 1.02269 1.04701 1.05315 1.07000 1.07619 1.08876 1.09953 1.11186 1.11648 1.12125 1.13009 1.14119 1.15747 1.16866 1.19547 1.21947 1.23207 1.25342 1.26067 1.26963 1.27798 1.33946 1.37213 1.40413 1.42967 1.46278 1.50360 1.53086 1.66244 1.66543 1.68709 1.73633 1.76572 5.85712 5.87257 5.88790 5.89205 5.90076 5.92068 8.77276 8.85543 22.23225 22.30074 22.37920 22.44420 22.46071 22.46468 22.53467 22.54259 22.54895 22.55704 22.56033 22.58193 22.60409 22.64176 22.67627 22.69054 22.75875 31.45165 31.47549 31.48513 31.54071 41.47449 41.50649 41.53363 41.53685 41.56557 217.66956 217.76757 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 Cl Cl O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.001169 -0.032908 -0.443229 -0.270475 -0.297598 -0.260693 -0.215459 -0.160106 -0.147607 -0.225811 -0.086173 -0.389202 0.121707 -0.079798 0.068790 0.207886 -0.224428 -0.324501 0.211983 -0.608500 -0.598841 0.160156 0.406632 -0.291792 -0.318579 -0.212884 -0.230672 -0.088953 0.268353 0.248301 0.253430 0.283412 0.253401 0.251555 0.271916 0.251586 0.248603 0.260563 0.255561 0.254671 0.360696 0.317444 0.285874 0.266858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O O O N N N N C C C C C C C C C C C C C C C C C -0.001169 -0.032908 -0.082533 -0.270475 -0.297598 -0.260693 -0.215459 -0.160106 -0.147607 -0.225811 -0.086173 0.127452 0.121707 0.173631 0.068790 0.207886 0.058984 0.180455 0.211983 0.163604 0.171955 0.160156 0.406632 -0.291792 -0.001135 0.072990 0.036187 -0.088953 0.00000 1.05125251e+00 -2.16874774e-01 4.12027622e-01 3.09361707e+02 -8.71368794e+00 3.06873815e+02 7.28169843e+00 2.26187309e+01 1.41858175e+02 -4.9925 -3.8652 -2.3572 -0.0002 0.0010 0.0015 11.8544 18.2290 22.3727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4855 18.1949 22.3334 32.8535 43.3122 46.4563 59.4434 72.8169 84.8860 94.7834 106.7621 115.0458 143.9015 149.9134 158.2286 163.1306 170.5440 175.4693 201.2658 210.3179 223.1323 265.4152 271.3645 291.1786 294.4989 307.1793 336.7523 343.4211 368.1817 371.7563 377.6679 387.9712 402.0006 415.9781 433.2159 439.7621 459.5310 494.3908 508.1021 536.2022 541.8907 565.2650 611.8843 644.8135 654.1182 667.8027 669.3841 703.9779 722.4543 742.4049 748.1688 751.2686 781.7679 791.2323 813.9862 833.2776 840.9726 867.7500 902.4380 917.3655 924.8078 957.3593 980.2822 1005.1032 1008.8057 1022.9889 1046.3427 1051.4236 1068.6689 1088.8623 1100.1884 1129.4163 1131.9178 1150.2954 1164.1456 1166.5231 1202.9874 1206.5615 1219.7819 1224.8524 1235.2500 1254.1797 1263.9111 1270.3178 1300.1582 1314.0309 1327.5458 1346.6098 1353.7588 1358.0222 1371.8973 1377.2867 1386.3675 1409.2978 1418.7326 1426.7049 1447.3796 1458.4125 1467.6598 1471.9646 1472.9691 1478.2127 1478.4729 1502.4190 1560.0014 1570.2052 1586.6989 1613.2845 1638.0117 1643.0923 3000.6768 3010.4846 3015.7169 3039.8587 3042.0668 3101.2279 3107.8219 3114.7156 3124.5998 3142.1408 3142.8421 3169.5129 3184.5488 3186.9547 3245.0404 3579.9313 11.1544 7.0426 8.1817 6.4322 10.1476 6.8907 7.4401 6.9220 1.0853 3.1202 1.9124 1.8763 4.3839 5.9924 6.4403 5.8688 8.9912 12.6800 3.4709 1.6969 2.4696 5.8143 6.9391 3.2606 5.0540 4.0927 6.2418 3.8435 6.8654 6.3766 10.5496 4.5839 4.0865 3.5640 7.6994 3.4228 4.5727 5.8971 7.8978 6.3678 5.7271 5.0215 4.6277 5.9655 7.3625 5.1693 8.7456 10.8566 6.5885 8.7549 4.9959 5.1483 5.3987 7.2572 1.4625 2.8472 1.4219 1.4104 2.9322 3.0642 4.1142 6.2285 1.3799 3.8807 3.5021 3.0820 2.6433 2.4908 2.7328 3.9337 2.5177 1.3034 1.3012 1.3808 2.0155 2.4546 1.3114 1.9452 3.1580 3.1177 2.0024 1.7435 3.8248 1.3770 7.3895 1.2525 1.3282 2.5195 3.6743 1.5383 2.4639 6.1768 1.6831 1.7453 1.2934 1.2524 1.7253 2.3652 1.1317 1.0563 1.2671 1.0461 1.0718 2.5886 8.3454 8.2338 7.0068 11.0925 10.7976 9.9050 1.0853 1.0335 1.0329 1.0592 1.0594 1.1027 1.1022 1.1054 1.1070 1.1015 1.1022 1.0896 1.0947 1.0964 1.0992 1.0669 0.0009 0.0014 0.0024 0.0041 0.0112 0.0088 0.0155 0.0216 0.0046 0.0165 0.0128 0.0146 0.0535 0.0793 0.0950 0.0920 0.1541 0.2300 0.0828 0.0442 0.0724 0.2413 0.3011 0.1629 0.2583 0.2275 0.4170 0.2671 0.5483 0.5192 0.8866 0.4065 0.3891 0.3634 0.8514 0.3900 0.5689 0.8492 1.2013 1.0787 0.9908 0.9453 1.0208 1.4614 1.8560 1.3583 2.3088 3.1700 2.0261 2.8430 1.6476 1.7120 1.9440 2.6769 0.5709 1.1648 0.5925 0.6257 1.4069 1.5193 2.0732 3.3634 0.7813 2.3099 2.0999 1.9003 1.7051 1.6223 1.8388 2.7479 1.7955 0.9796 0.9822 1.0764 1.6093 1.9680 1.1182 1.6684 2.7684 2.7559 1.8002 1.6158 3.5999 1.3092 7.3596 1.2742 1.3792 2.6918 3.9674 1.6715 2.7322 6.9034 1.9060 2.0424 1.5339 1.5020 2.1295 2.9639 1.4363 1.3484 1.6197 1.3468 1.3803 3.4427 11.9660 11.9608 10.3934 17.0099 17.0692 15.7554 5.7576 5.5184 5.5348 5.7670 5.7761 6.2482 6.2725 6.3182 6.3678 6.4074 6.4144 6.4494 6.5407 6.5611 6.8195 8.0559 0.5182 0.1722 0.5918 1.5202 1.7388 0.4335 0.6074 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