Gaussian 09 GINC-KIMIK2077 CBGUSER 000034125 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 313.65379999999976 0 1 AuxInfo=1/0/N:23,13,22,19,17,12,11,9,10,7,8,21,18,20,15,16,14,1,6,5,4,2,3/E:(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s2s6;s14;s3s15;s15;s16;s17;s1s18s19;s3;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15699.inp" -scrdir="/scratch/" chk=000034125.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034125 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 35 16 16 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 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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 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 R48 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 21 21 21 22 22 23 23 20 14 16 21 7 8 11 9 10 13 12 14 39 9 24 25 10 26 27 28 29 30 31 12 32 33 34 35 36 37 38 15 16 17 18 19 40 20 41 20 42 22 43 44 23 45 46 47 1.7208 1.2282 1.3629 1.4259 1.468 1.4681 1.4615 1.468 1.4681 1.4616 1.4374 1.39 1.0146 1.5325 1.0933 1.0983 1.5326 1.0985 1.0968 1.0987 1.097 1.0968 1.0986 1.5217 1.0983 1.0978 1.0923 1.0957 1.0957 1.0957 1.096 1.4856 1.38 1.3809 1.395 1.3948 1.0852 1.3947 1.0866 1.395 1.087 1.4926 1.0977 1.0957 1.3375 1.0868 1.0844 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 16 7 7 8 9 9 10 12 12 14 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 7 7 28 5 5 5 8 8 30 4 4 4 12 12 32 6 6 6 11 11 34 5 5 5 36 36 37 2 2 6 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 22 22 43 21 21 23 22 22 46 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 8 11 11 10 13 13 14 39 39 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 6 15 15 16 17 17 15 18 18 19 40 40 20 41 41 20 42 42 18 19 19 22 43 44 43 44 44 23 45 45 46 47 47 117.0104 110.412 110.809 110.8006 110.4408 110.8102 110.7986 122.6821 116.6858 120.5111 110.8333 111.9945 111.1488 105.0279 109.8411 107.7771 110.853 110.8964 109.7846 109.6252 108.2661 107.3135 110.8598 110.8678 109.6755 109.6884 108.3553 107.2937 110.878 109.7423 110.8926 108.3154 109.6115 107.2989 110.329 111.2467 109.7689 110.2461 108.5015 106.6437 111.2263 106.1303 107.1281 113.1821 110.757 108.1178 110.5358 110.53 112.2532 106.656 108.3378 108.3307 124.6298 119.2415 116.1189 119.8526 118.0493 122.0981 121.916 119.1227 118.9613 118.9421 123.2209 117.8044 120.0012 120.3744 119.6186 120.0027 119.2302 120.7657 120.0207 119.9846 119.9947 108.7525 112.5075 107.3747 112.4403 108.8219 106.7488 123.9551 117.3994 118.6454 120.4344 121.5398 118.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 39 39 39 12 12 39 39 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 2 2 6 6 14 14 17 17 14 14 16 16 3 3 15 15 15 15 40 40 16 16 41 41 17 17 42 42 3 3 43 43 44 44 21 21 45 45 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 16 16 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 15 18 22 43 44 9 24 25 9 24 25 10 26 27 10 26 27 12 32 33 12 32 33 7 28 29 7 28 29 8 30 31 8 30 31 36 37 38 36 37 38 11 34 35 11 34 35 2 15 2 15 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 6 34 35 6 34 35 6 34 35 16 17 16 17 3 18 3 18 19 40 19 40 20 41 20 41 20 42 20 42 1 19 1 19 1 18 1 18 23 45 23 45 23 45 46 47 46 47 120.0022 -59.9994 117.659 -7.5834 -124.7451 -56.8141 -173.7443 65.6376 -179.9603 63.1094 -57.5086 56.768 -65.2472 176.3366 179.9192 57.904 -60.5122 -61.2365 61.4474 179.2415 175.842 -61.4741 56.32 -56.713 65.3676 -176.3267 -179.8777 -57.797 60.5087 56.6661 176.2845 -65.3463 179.8375 -60.5441 57.8251 -177.4464 -59.5994 61.4705 59.5959 177.4428 -61.4873 -89.997 33.5033 148.8355 86.0174 -150.4823 -35.1501 -0.0013 -178.8519 -175.8676 5.2818 57.037 -65.7297 177.4384 178.1728 55.4061 -61.4258 -66.1724 171.0609 54.229 -56.9395 -177.4088 65.8181 65.8156 -54.6537 -171.4268 -177.4144 62.1163 -54.6567 -179.58 61.0435 -60.5621 57.152 -62.2246 176.1698 -59.2933 -178.6699 59.7245 31.0829 -148.9106 -150.001 30.0055 0.0009 -179.9976 179.9942 -0.0043 179.9995 2.124 0.0061 -177.8694 179.9973 -0.8801 -0.0042 179.1185 0.0006 -179.5612 177.9913 -1.5704 -179.9825 0.0107 0.8882 -179.1186 179.9844 -0.0088 -0.4607 179.5461 -119.864 60.2202 5.4177 -174.4982 123.4631 -56.4528 -179.989 0.0798 -0.0741 179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 14240 LenP2D= 43443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00291 0.00347 0.00518 0.00668 0.00845 0.00887 0.00926 0.00966 0.01166 0.01409 0.01722 0.01746 0.01906 0.01946 0.01996 0.02157 0.02159 0.02162 0.02177 0.02224 0.02269 0.02400 0.02549 0.02665 0.02844 0.02930 0.02953 0.04374 0.04399 0.04467 0.04612 0.04846 0.05451 0.05584 0.05660 0.05712 0.05906 0.06162 0.06181 0.06422 0.07085 0.07112 0.07539 0.07718 0.08874 0.08894 0.09009 0.09064 0.09085 0.09183 0.09588 0.09621 0.11896 0.12651 0.12724 0.12823 0.14032 0.14420 0.15204 0.15841 0.15910 0.15980 0.15996 0.16000 0.16005 0.16016 0.16032 0.16062 0.16127 0.16353 0.18645 0.20188 0.20469 0.21653 0.22064 0.22296 0.22647 0.22988 0.23748 0.24337 0.24739 0.24963 0.25487 0.25687 0.26334 0.27889 0.29091 0.29253 0.30460 0.32343 0.33024 0.33819 0.33837 0.33850 0.33869 0.33874 0.33916 0.33969 0.34013 0.34028 0.34040 0.34082 0.34155 0.34164 0.34168 0.34215 0.34307 0.34478 0.34596 0.34831 0.34943 0.35169 0.35240 0.35391 0.35484 0.35614 0.35929 0.36067 0.36627 0.37519 0.38243 0.40337 0.40888 0.43067 0.44190 0.45228 0.45692 0.47205 0.47446 0.49572 0.51767 0.55654 0.58475 0.91264 RFO step: Lambda=-1.94396415D-08. 1 2 3 0.00186025 0.00000190 0.00000000 0.00000047 0.00000001 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 R48 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 A83 A84 A85 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 3.45131 2.39613 2.63579 2.80458 2.80872 2.80451 2.79644 2.80152 2.79997 2.78627 2.78042 2.62550 1.93041 2.90389 2.08679 2.11373 2.90652 2.11486 2.09052 2.11758 2.09069 2.09117 2.11812 2.92974 2.11002 2.09271 2.08425 2.08680 2.08835 2.08822 2.11724 2.85873 2.69624 2.67162 2.67773 2.67309 2.07041 2.65800 2.06138 2.65531 2.06471 2.85623 2.09447 2.08599 2.56125 2.07627 2.06941 2.07491 2.08981 1.92056 1.97102 1.98370 1.92990 1.96369 1.96363 2.12291 2.08365 2.06807 1.92582 1.91077 1.93636 1.91008 1.89976 1.88034 1.92233 1.95074 1.89885 1.89456 1.90797 1.88877 1.92657 1.94664 1.89624 1.89835 1.90929 1.88607 1.92716 1.89727 1.94629 1.91094 1.89542 1.88612 1.93649 1.96538 1.89141 1.89526 1.90220 1.87117 1.96100 1.86528 1.91773 1.91623 1.91044 1.89157 1.91456 1.91380 1.97920 1.88511 1.88461 1.88400 2.13736 2.15004 1.99472 2.11182 2.09599 2.07288 2.01815 2.16321 2.10044 2.12679 2.07734 2.07842 2.07024 2.12188 2.09104 2.05211 2.11713 2.11380 2.06120 2.07836 2.14363 1.95695 1.93540 1.78028 1.95561 1.93378 1.89342 2.16828 2.00564 2.10887 2.11938 2.12844 2.03534 -2.96452 0.23369 1.22657 -0.97394 -2.98711 -1.01707 -3.12030 1.08987 3.02900 0.92577 -1.14725 1.01836 -1.08919 3.10935 -3.03470 1.14093 -0.94371 -1.41572 0.71278 2.77967 2.66369 -1.49100 0.57589 -1.00017 1.11234 -3.09372 3.07098 -1.09969 0.97743 1.00387 3.10045 -1.10510 -3.06725 -0.97067 1.10697 -3.07829 -1.01079 1.09639 1.01103 3.07854 -1.09747 -1.59169 0.51121 2.56002 1.40750 -2.77279 -0.72397 -0.02770 -3.12125 -3.02812 0.16151 1.00684 -1.13420 3.09250 3.11048 0.96945 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-0.00017 -0.00012 0.00014 0.00016 0.00013 0.00004 0.00006 0.00003 -0.00062 -0.00078 -0.00067 -0.00053 -0.00069 -0.00058 -0.00009 -0.00014 -0.00014 -0.00009 -0.00014 -0.00014 0.00009 0.00012 0.00011 0.00010 0.00013 0.00012 0.00008 0.00005 0.00004 0.00009 0.00007 0.00006 0.00163 0.00154 0.00151 0.00233 0.00224 0.00220 0.00023 0.00051 -0.00046 -0.00018 0.00010 0.00015 0.00010 0.00011 0.00015 0.00010 0.00018 0.00022 0.00017 -0.00011 -0.00009 -0.00015 -0.00015 -0.00013 -0.00018 -0.00005 -0.00003 -0.00009 -0.00133 -0.00145 -0.00134 -0.00115 -0.00127 -0.00116 -0.00131 -0.00143 -0.00131 0.00017 0.00019 -0.00011 -0.00009 -0.00006 0.00006 -0.00009 0.00004 -0.00002 -0.00007 0.00000 -0.00005 0.00010 0.00004 -0.00003 -0.00010 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00001 0.00009 0.00005 0.00001 0.00005 -0.00001 0.00003 -0.00119 -0.00113 -0.00112 -0.00106 -0.00123 -0.00117 0.00006 0.00009 -0.00001 0.00002 3.45137 2.39617 2.63588 2.80441 2.80882 2.80459 2.79652 2.80157 2.80002 2.78627 2.78043 2.62545 1.93039 2.90385 2.08679 2.11369 2.90650 2.11482 2.09051 2.11756 2.09069 2.09117 2.11809 2.92972 2.10995 2.09268 2.08424 2.08678 2.08834 2.08822 2.11722 2.85863 2.69613 2.67168 2.67776 2.67304 2.07041 2.65795 2.06136 2.65533 2.06471 2.85629 2.09448 2.08599 2.56124 2.07627 2.06940 2.07491 2.08981 1.92051 1.97095 1.98375 1.92988 1.96371 1.96363 2.12283 2.08372 2.06815 1.92576 1.91075 1.93631 1.91019 1.89979 1.88033 1.92226 1.95073 1.89881 1.89459 1.90802 1.88881 1.92654 1.94663 1.89621 1.89833 1.90935 1.88609 1.92713 1.89725 1.94627 1.91099 1.89544 1.88614 1.93627 1.96534 1.89148 1.89527 1.90232 1.87124 1.96113 1.86541 1.91760 1.91603 1.91054 1.89153 1.91456 1.91378 1.97923 1.88511 1.88463 1.88400 2.13731 2.15000 1.99481 2.11191 2.09591 2.07286 2.01810 2.16321 2.10050 2.12678 2.07731 2.07846 2.07019 2.12187 2.09109 2.05211 2.11716 2.11377 2.06123 2.07830 2.14365 1.95697 1.93544 1.78031 1.95562 1.93378 1.89332 2.16828 2.00555 2.10896 2.11940 2.12842 2.03533 -2.96495 0.23313 1.22667 -0.97389 -2.98698 -1.01721 -3.12051 1.08971 3.02890 0.92560 -1.14737 1.01850 -1.08903 3.10948 -3.03467 1.14098 -0.94368 -1.41634 0.71200 2.77900 2.66316 -1.49169 0.57531 -1.00026 1.11220 -3.09385 3.07089 -1.09984 0.97730 1.00396 3.10056 -1.10500 -3.06715 -0.97054 1.10708 -3.07822 -1.01074 1.09643 1.01113 3.07860 -1.09741 -1.59006 0.51275 2.56153 1.40983 -2.77055 -0.72177 -0.02747 -3.12075 -3.02858 0.16133 1.00694 -1.13405 3.09260 3.11059 0.96959 -1.08694 -1.12168 3.02051 0.96398 -1.01331 -3.10163 1.12571 1.12759 -0.96073 -3.01657 -3.09870 1.09616 -0.95969 3.06535 0.99202 -1.08223 0.89662 -1.17672 3.03221 -1.13648 3.07337 0.99912 0.97391 -2.09076 -2.21640 1.00212 0.15625 -3.03964 -3.06127 0.02603 3.04794 -0.05530 -0.01844 -3.12168 3.06694 -0.08295 -0.01563 3.11766 0.00045 -3.12322 3.10367 -0.02001 3.13959 -0.00305 0.00614 -3.13649 -3.13203 0.01061 -0.00832 3.13432 -2.38261 0.78908 -0.19307 2.97862 1.92416 -1.18734 -3.09352 0.03938 0.01629 -3.13400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.008759 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.855787e-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 R48 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 21 21 21 22 22 23 23 20 14 16 21 7 8 11 9 10 13 12 14 39 9 24 25 10 26 27 28 29 30 31 12 32 33 34 35 36 37 38 15 16 17 18 19 40 20 41 20 42 22 43 44 23 45 46 47 1.8264 1.268 1.3948 1.4841 1.4863 1.4841 1.4798 1.4825 1.4817 1.4744 1.4713 1.3894 1.0215 1.5367 1.1043 1.1185 1.5381 1.1191 1.1063 1.1206 1.1063 1.1066 1.1209 1.5503 1.1166 1.1074 1.1029 1.1043 1.1051 1.105 1.1204 1.5128 1.4268 1.4138 1.417 1.4145 1.0956 1.4066 1.0908 1.4051 1.0926 1.5115 1.1083 1.1039 1.3554 1.0987 1.0951 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 16 7 7 8 9 9 10 12 12 14 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 7 7 28 5 5 5 8 8 30 4 4 4 12 12 32 6 6 6 11 11 34 5 5 5 36 36 37 2 2 6 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 22 22 43 21 21 23 22 22 46 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 8 11 11 10 13 13 14 39 39 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 6 15 15 16 17 17 15 18 18 19 40 40 20 41 41 20 42 42 18 19 19 22 43 44 43 44 44 23 45 45 46 47 47 119.7371 110.0398 112.931 113.6579 110.5754 112.5111 112.5076 121.6336 119.3843 118.4915 110.3415 109.4792 110.945 109.4397 108.848 107.7357 110.1411 111.7692 108.7959 108.5505 109.3188 108.2184 110.3844 111.5345 108.6464 108.7674 109.3944 108.0641 110.4182 108.7057 111.5145 109.489 108.5997 108.0669 110.9524 112.6077 108.37 108.5904 108.9882 107.21 112.3572 106.8726 109.8777 109.7919 109.4602 108.3792 109.6964 109.6526 113.4 108.009 107.9804 107.9455 122.4619 123.1883 114.2891 120.9982 120.0911 118.7673 115.6312 123.9428 120.3464 121.8563 119.0228 119.085 118.616 121.5748 119.8075 117.5775 121.3028 121.1117 118.0979 119.0813 122.8208 112.1252 110.8902 102.0025 112.0483 110.7972 108.4848 124.2333 114.9147 120.8294 121.4313 121.9504 116.6165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 16 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 39 39 39 12 12 39 39 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 2 2 6 6 14 14 17 17 14 14 16 16 3 3 15 15 15 15 40 40 16 16 41 41 17 17 42 42 3 3 43 43 44 44 21 21 45 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 16 16 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 15 18 22 43 44 9 24 25 9 24 25 10 26 27 10 26 27 12 32 33 12 32 33 7 28 29 7 28 29 8 30 31 8 30 31 36 37 38 36 37 38 11 34 35 11 34 35 2 15 2 15 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 6 34 35 6 34 35 6 34 35 16 17 16 17 3 18 3 18 19 40 19 40 20 41 20 41 20 42 20 42 1 19 1 19 1 18 1 18 23 45 23 45 23 45 46 47 46 -169.8547 13.3892 70.2774 -55.8026 -171.1489 -58.2739 -178.7801 62.445 173.5488 53.0425 -65.7323 58.3478 -62.4061 178.1528 -173.8758 65.3704 -54.0708 -81.1147 40.8393 159.2634 152.6181 -85.4279 32.9962 -57.3055 63.7325 -177.2569 175.9542 -63.0078 56.0028 57.5174 177.6424 -63.3178 -175.7403 -55.6153 63.4245 -176.3732 -57.914 62.8184 57.928 176.3872 -62.8805 -91.1971 29.2899 146.6785 80.644 -158.869 -41.4804 -1.587 -178.8347 -173.4986 9.2537 57.6876 -64.9848 177.1874 178.2175 55.5451 -62.2827 -64.2776 173.05 55.2222 -58.052 -177.7052 64.5067 64.6147 -55.0385 -172.8266 -177.5396 62.8072 -54.9809 175.7081 56.9215 -61.931 51.4382 -67.3484 173.7992 -65.0404 176.1731 57.3206 55.791 -119.803 -126.984 57.4221 8.9561 -174.1622 -175.3928 1.4889 174.6356 -3.1644 -1.056 -178.856 175.7169 -4.7548 -0.8938 178.6345 0.0281 -178.9466 177.8267 -1.148 179.8839 -0.1737 0.347 -179.7105 -179.4531 0.6051 -0.4763 179.5818 -136.4451 45.2756 -10.9975 170.7231 110.317 -67.9624 -177.2487 2.2515 0.934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 313.65379999999976 AuxInfo=1/0/N:23,13,22,19,17,12,11,9,10,7,8,21,18,20,15,16,14,1,6,5,4,2,3/E:(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s2s6;s14;s3s15;s15;s16;s17;s1s18s19;s3;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.663388 0.000000 5.078803 2.650144 0.000000 10.244608 4.602652 6.714329 0.000000 12.919439 6.760295 8.835830 2.891090 0.000000 6.684551 2.319641 4.131265 3.721263 6.476217 0.000000 10.700530 4.449151 6.771174 1.467994 2.470923 4.205602 0.000000 11.061252 5.624777 7.408425 1.468106 2.471350 4.852101 2.411153 0.000000 12.222754 5.928051 8.255751 2.470549 1.467971 5.669384 1.532459 2.857106 0.000000 12.540029 6.854675 8.785891 2.471015 1.468063 6.164677 2.857129 1.532558 2.411519 0.000000 8.807746 3.528023 5.450021 1.461487 4.245549 2.442467 2.411496 2.411466 3.774024 3.774304 0.000000 8.119288 2.871024 5.137594 2.448826 5.160562 1.437434 2.888441 3.759460 4.288694 4.918184 1.521697 0.000000 14.355656 8.138968 10.259645 4.244997 1.461570 7.849769 3.774353 3.774575 2.411563 2.411471 5.653178 6.489050 0.000000 5.966807 1.228193 2.843013 4.580549 7.100933 1.389971 4.774738 5.632324 6.290884 6.964470 3.298824 2.481124 8.504241 0.000000 4.481392 2.344756 2.398003 5.937855 8.530047 2.440687 6.243222 6.902056 7.763531 8.302851 4.566297 3.797769 9.948262 1.485554 0.000000 4.000089 2.840835 1.362891 6.825251 9.243792 3.651035 7.048583 7.642776 8.573685 9.068590 5.455343 4.911977 10.680581 2.480339 1.379974 0.000000 3.999766 3.514267 3.666938 6.522114 9.272337 2.820195 6.972642 7.547762 8.452027 8.932828 5.165268 4.230517 10.659652 2.458249 1.380893 2.415854 0.000000 2.703365 4.211642 2.377791 8.114070 10.597825 4.790028 8.411329 8.901039 9.940294 10.358086 6.706556 6.141503 12.040656 3.755831 2.390493 1.394952 2.789662 0.000000 2.703081 4.692151 4.152391 7.860599 10.622542 4.191205 8.347605 8.819403 9.835364 10.239244 6.472609 5.611207 12.021904 3.741112 2.390882 2.789607 1.394759 2.415890 0.000000 1.720840 4.971026 3.653233 8.569748 11.225375 5.006267 8.986132 9.429369 10.508224 10.889949 7.144562 6.434084 12.657129 4.245986 2.760552 2.415952 2.416011 1.394733 1.394972 0.000000 5.466054 3.732313 1.425938 7.147181 9.134096 4.987150 7.323852 7.580893 8.770971 8.986468 5.896096 5.920908 10.562297 3.881634 3.461505 2.378228 4.633829 2.963704 4.959790 4.272551 0.000000 5.833687 4.832321 2.372719 8.465313 10.252165 6.365248 8.500911 8.868961 9.899172 10.216643 7.281240 7.277208 11.643415 5.156853 4.650635 3.382284 5.774512 3.585641 5.895923 4.951477 1.492648 0.000000 5.621539 6.032000 3.438857 9.625539 11.476902 7.377740 9.753209 9.979598 11.165066 11.363028 8.389046 8.391604 12.876825 6.209297 5.476496 4.136237 6.417595 3.894279 6.264414 5.121691 2.499433 1.337521 0.000000 10.371653 4.102753 6.631472 2.133630 3.370638 3.884074 1.093268 3.376872 2.100592 3.824092 2.717560 2.569538 4.508575 4.432655 5.907880 6.803860 6.557861 8.153011 7.948688 8.655436 7.381402 8.539025 9.803801 0.000000 10.502029 4.075701 6.206964 2.127157 2.774713 4.349734 1.098337 2.725151 2.167335 3.303948 2.663290 3.257343 4.115288 4.620479 6.066612 6.679346 6.980923 8.065204 8.316499 8.793334 6.667639 7.748644 9.023958 1.770539 0.000000 10.895699 5.408326 6.941149 2.124263 2.769178 5.017714 2.718393 1.098504 3.297350 2.164790 2.662527 4.097459 4.110439 5.557060 6.786996 7.344900 7.594098 8.609422 8.822799 9.277319 6.968296 8.177682 9.285310 3.742906 2.572019 0.000000 10.953389 6.082313 7.679081 2.109099 3.402672 4.980167 3.364632 1.096775 3.837062 2.146001 2.665591 4.046779 4.551737 5.886097 7.018613 7.789747 7.533480 8.958406 8.736301 9.384771 7.768295 9.119642 10.141732 4.215393 3.732793 1.768256 0.000000 12.528180 6.438163 8.876075 2.768576 2.123950 5.867495 2.165666 3.297767 1.098711 2.719505 4.109615 4.433559 2.661454 6.658669 8.109809 9.049574 8.640418 10.384555 10.029811 10.825457 9.474477 10.663069 11.914640 2.392431 3.070271 3.999826 4.088858 0.000000 12.632591 6.129629 8.477433 3.403006 2.107747 6.218429 2.147205 3.837305 1.096954 3.364186 4.552849 4.891891 2.664100 6.666412 8.151351 8.890238 8.913488 10.275539 10.295476 10.911793 9.046799 10.063688 11.366336 2.412217 2.441194 4.088668 4.867352 1.768342 0.000000 13.161245 7.626483 9.357594 3.402925 2.108575 6.989330 3.836991 2.146685 3.364571 1.096834 4.552348 5.831109 2.665212 7.743213 9.027640 9.705889 9.693756 10.968813 10.957892 11.543386 9.406557 10.600365 11.701689 4.855636 4.095616 2.439999 2.467272 3.727355 4.194812 0.000000 12.857003 7.351821 9.401627 2.768613 2.124232 6.376447 3.298016 2.164669 2.719647 1.098575 4.109406 5.081319 2.661860 7.337100 8.659201 9.548679 9.140182 10.809855 10.450576 11.219243 9.686533 10.976674 12.111700 4.072967 4.005366 3.068065 2.439041 2.566465 3.727204 1.768195 0.000000 8.552277 3.083484 4.736057 2.122622 4.445111 2.688188 2.693929 2.694059 4.111280 4.111334 1.098285 2.162980 5.904264 3.088987 4.324661 4.969141 5.174102 6.260755 6.424464 6.891115 5.044334 6.381139 7.515645 3.113457 2.475921 2.474994 3.061909 4.685614 4.749827 4.749026 4.685202 0.000000 8.646730 4.191515 5.767232 2.103934 4.846903 2.677512 3.365763 2.630654 4.571179 4.060854 1.097835 2.140338 6.205586 3.691271 4.714657 5.622650 5.131417 6.747480 6.343766 7.059948 6.078911 7.529208 8.525332 3.720208 3.670735 2.961804 2.409719 4.792071 5.457567 4.702421 4.274495 1.761296 0.000000 8.433368 2.538926 5.103167 2.757279 5.052588 2.032647 2.600025 4.142560 3.983649 5.125902 2.194808 1.092263 6.333348 2.574830 4.007279 5.029019 4.589892 6.323786 5.980311 6.725122 6.017655 7.252517 8.445727 1.977353 2.865160 4.393449 4.667209 4.200764 4.362111 6.092538 5.358744 2.557861 3.077719 0.000000 8.542080 3.831011 6.074457 2.719046 5.387433 2.048034 3.289764 4.059126 4.454332 5.050027 2.167464 1.095689 6.596257 3.296216 4.444260 5.684820 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1.104280 3.393275 2.170324 3.873807 2.673107 2.845858 4.619195 4.338726 5.847909 6.630602 6.732006 8.031572 8.118747 8.651237 7.268697 7.789030 9.128485 0.000000 10.977966 4.491829 6.162534 2.156117 2.757562 4.797017 1.118535 2.724384 2.173255 3.302125 2.800608 3.759915 4.098569 5.046566 6.455056 6.940520 7.550527 8.352131 8.871660 9.185135 7.038223 7.711714 9.055446 1.795296 0.000000 11.505887 5.940606 6.930132 2.164927 2.757481 5.297973 2.736081 1.119133 3.309310 2.171021 2.820996 4.311074 4.095677 5.989037 7.207149 7.666822 8.204323 8.993264 9.458619 9.775400 7.811120 8.856292 10.168892 3.747623 2.548465 0.000000 11.355814 6.236528 7.381884 2.117607 3.431569 4.946184 3.389884 1.106254 3.873693 2.171458 2.682174 3.908018 4.619928 5.986194 7.138357 7.829358 7.877546 9.090985 9.130588 9.645633 8.467471 9.588538 10.891865 4.224372 3.736282 1.802882 0.000000 12.649403 6.116809 8.512491 2.764795 2.161726 5.877453 2.173718 3.323330 1.120578 2.749713 4.095028 4.434213 2.774231 6.525279 8.022744 8.924372 8.732033 10.312184 10.145274 10.825514 9.636525 10.235319 11.580548 2.467558 3.094678 4.025021 4.123681 0.000000 12.936005 6.150096 8.360410 3.434570 2.114381 6.488987 2.171279 3.869071 1.106347 3.388694 4.632501 5.191590 2.668504 6.825705 8.324997 9.002491 9.245284 10.415245 10.629230 11.119099 9.276339 9.755949 11.081374 2.514473 2.466057 4.100899 4.911178 1.802371 0.000000 13.663052 7.916473 9.294644 3.432549 2.114624 7.091746 3.869324 2.173910 3.389725 1.106602 4.641990 5.844307 2.665746 7.976079 9.278874 9.920334 10.112253 11.254490 11.423360 11.911636 10.243629 11.244213 12.573009 4.912974 4.098649 2.463331 2.519986 3.759898 4.211763 0.000000 13.101285 7.248832 9.078776 2.754525 2.160980 6.281664 3.313100 2.172947 2.745928 1.120862 4.092566 4.899003 2.776600 7.273517 8.632408 9.493896 9.294590 10.830889 10.653226 11.322252 10.211381 11.124473 12.472001 4.119445 4.012907 3.092011 2.461734 2.583303 3.757968 1.802839 0.000000 8.766532 3.116653 4.249367 2.169550 4.630184 2.693938 2.644273 2.993298 4.134184 4.365955 1.116572 2.180379 6.098489 3.105105 4.340050 4.852145 5.425845 6.226616 6.688779 6.990959 5.365576 6.328561 7.661424 2.804516 2.529407 2.921103 3.359622 4.637211 4.760802 5.110357 4.851351 0.000000 9.088507 4.314581 5.293905 2.109296 4.798310 2.801453 3.386337 2.536414 4.581662 3.992822 1.107413 2.178807 6.200841 3.837652 4.882508 5.597501 5.642904 6.840494 6.877090 7.367261 6.508532 7.631168 8.907969 3.736694 3.657118 2.860193 2.280028 4.823949 5.489472 4.630311 4.225826 1.790195 0.000000 8.640208 2.464139 5.069746 2.727346 5.192801 2.079255 2.889314 4.184053 4.105985 5.099941 2.185873 1.102937 6.454315 2.585854 4.050408 5.121155 4.702049 6.441523 6.113811 6.823942 6.424394 7.003474 8.293310 2.195095 3.501097 4.682357 4.544791 4.047879 4.656028 6.124930 5.101489 2.558987 3.091825 0.000000 8.832821 3.816205 5.860608 2.762184 5.450822 2.118762 3.670249 3.932629 4.677744 4.883769 2.182604 1.104285 6.672723 3.341255 4.511658 5.710532 4.836393 6.906857 6.197541 7.078839 7.294089 8.098000 9.349397 3.397187 4.439552 4.677680 3.861666 4.410726 5.514333 5.815676 4.634327 3.093070 2.488999 1.789964 0.000000 15.360095 9.041468 10.734071 4.894001 2.119797 8.692860 4.594721 4.094231 3.410582 2.696589 6.299864 7.334634 1.105105 9.391031 10.815273 11.450209 11.709054 12.843840 13.075930 13.562377 11.599514 12.394127 13.727259 5.511282 4.748663 4.237521 4.778732 3.789750 3.665415 2.427306 3.124563 6.629276 6.608642 7.278380 7.370144 0.000000 15.091273 8.438585 10.403936 4.894672 2.119194 8.490910 4.093705 4.594959 2.696345 3.409379 6.297272 7.123176 1.105039 8.998443 10.481145 11.124489 11.401158 12.540624 12.788965 13.274365 11.250077 11.848151 13.171794 4.776151 4.243442 4.746323 5.511917 3.119432 2.429385 3.663460 3.790799 6.518620 6.882638 6.800852 7.270861 1.788146 0.000000 15.039910 8.596332 10.702183 4.584497 2.177468 8.209422 4.230859 4.233202 2.798472 2.798374 6.064185 6.760439 1.120395 8.955645 10.429084 11.245471 11.178382 12.642356 12.581339 13.220795 11.719542 12.421442 13.771879 4.905401 4.760229 4.758815 4.904944 2.647117 3.101223 3.097248 2.650389 6.580928 6.503577 6.573785 6.635645 1.800266 1.799814 0.000000 6.554758 3.224708 4.106608 4.340849 7.238073 1.021527 5.214180 5.308469 6.559098 6.633066 2.999740 2.164089 8.615472 2.080357 2.551124 3.672327 2.857463 4.702243 4.093706 4.839221 5.556419 6.490784 7.615259 4.920661 5.563766 5.667034 5.086128 6.566133 7.299818 7.416946 6.637502 3.280516 2.908246 2.985844 2.449279 9.211951 9.172423 8.772185 0.000000 4.962797 3.705232 4.553951 6.583258 9.383006 2.864129 7.127693 7.768131 8.427221 8.974595 5.364653 4.100140 10.695571 2.727147 2.168421 3.435869 1.095615 3.918585 2.169794 3.405712 5.889165 6.337958 7.189944 6.490326 7.507645 8.155169 7.653785 8.298209 8.988110 9.863469 8.879352 5.494247 5.522615 4.343039 4.280610 11.432573 11.122123 10.760201 2.673342 0.000000 2.886528 5.217943 2.777664 8.891872 11.431040 5.733239 9.175823 9.746524 10.703531 11.197883 7.486095 7.082243 12.880489 4.747887 3.465037 2.194647 3.913806 1.090833 3.445544 2.166492 2.645146 2.924743 3.068829 8.749511 8.910705 9.533933 9.763733 11.076846 11.051669 11.872751 11.577570 6.854248 7.561211 7.314050 7.848919 13.441941 13.142455 13.348618 5.649946 5.008983 0.000000 2.932783 5.641064 5.330414 8.924569 11.761950 5.124654 9.486782 10.009209 10.852426 11.311460 7.594804 6.498160 13.116608 4.724597 3.463983 3.940056 2.191043 3.456547 1.092599 2.180527 6.265832 6.543566 6.960807 8.873230 9.737966 10.280562 9.813707 10.784640 11.386838 12.136848 11.267109 7.567511 7.605742 6.785579 6.712147 13.812407 13.538902 13.228812 4.732751 2.514977 4.341300 0.000000 5.050975 5.145163 2.145721 8.195167 10.439701 5.840080 8.384297 8.832779 9.895079 10.279710 6.887262 6.935356 11.881049 4.913495 4.156511 2.782139 5.154514 2.787814 5.181250 4.148668 1.108344 2.184172 2.699440 8.153293 7.883284 8.390068 8.942355 10.467419 10.189453 10.833114 10.847992 6.030833 6.959599 7.185166 7.856798 12.331542 12.097799 12.502883 5.895974 6.179452 2.215196 6.201467 0.000000 6.565876 4.484480 2.025457 7.162640 9.103732 5.533713 7.137105 7.757357 8.589323 9.113598 6.035138 6.317864 10.502052 4.607051 4.411021 3.317132 5.699349 3.968112 6.123309 5.362713 1.103856 2.165125 3.198484 6.970915 6.488185 7.204237 8.045694 9.276166 8.778933 9.655234 9.787472 5.024982 6.275980 6.434812 7.350590 10.944762 10.628389 11.202994 5.839762 6.578056 3.710799 7.207955 1.795194 0.000000 6.167317 4.081196 2.715232 7.995470 9.924358 5.906252 7.669979 8.951246 9.059338 10.169455 6.950225 6.736608 11.247275 4.593011 4.313391 3.377136 5.405262 3.850625 5.737803 5.037557 2.211521 1.098717 2.137872 7.143857 7.172277 8.595291 9.384958 9.604645 9.056452 10.909657 10.713629 6.046639 7.489098 6.486913 7.763085 11.894234 11.215775 11.838544 6.426109 6.240237 3.696324 6.740322 3.127721 2.623980 0.000000 5.972108 6.402916 4.544903 10.429239 12.387059 8.041045 10.154746 11.341024 11.546204 12.604791 9.309258 9.044983 13.710539 6.723289 6.027426 4.851409 6.802861 4.562922 6.627243 5.563849 3.532310 2.141067 1.095084 9.627968 9.633418 10.939693 11.707577 12.091131 11.522005 13.307153 13.159730 8.414462 9.740113 8.854418 10.022579 14.330508 13.659613 14.321807 8.396323 7.762426 3.909715 7.479563 3.790986 4.124695 2.489552 0.000000 5.196346 6.594838 4.035178 10.281738 12.402282 7.779605 10.245443 11.045565 11.715702 12.423819 9.036552 8.902147 13.796478 6.612683 5.722570 4.342632 6.488984 3.822040 6.179616 4.925629 2.805083 2.148863 1.097995 9.858602 9.710760 10.598157 11.263840 12.285674 11.842874 13.036097 12.997337 8.149884 9.261977 8.940399 9.846495 14.319283 13.873725 14.430245 7.937331 7.549020 2.880322 7.058846 2.514207 3.480766 3.124641 1.866062 0.000000 0.5077907 0.0737319 0.0675864 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= 260 260 260 260 260 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 14068 LenP2D= 42786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 259 259 259 259 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1435.06493862630 -1434.46464196648 0.600296659816 -1435.06742188967 -0.602779923186 -1435.47591276569 -0.408490876019 -1435.48316956199 -0.007256796299 -1435.50444557216 -0.021276010169 -1435.50531310450 -0.000867532341 -1435.50548284468 -0.000169740183 -1435.50551036305 -0.000027518373 -1435.50555544617 -0.000045083121 -1435.50555358065 0.000001865521 -1435.50555723452 -0.000003653867 -1435.50555979472 -0.000002560203 -1435.50556005302 -0.000000258296 -1435.50556005792 -0.000000004904 -1435.50556005830 -0.000000000376 -1435.50556005838 -0.000000000085 -1435.50556005840 -0.000000000015 -1435.50556006 18 1.431124978647e+03 -7.351492285400e+03 2.492507037298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. 4.20113052e-01 -6.17429054e-01 -1.30071128e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 8 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 1 1 1 1 1 1 1 1 -0.043789172 -0.006929117 -0.009507350 0.033703805 0.035492923 0.036796238 0.018383906 -0.003964523 0.021361632 0.001598307 -0.007964296 -0.001863667 0.001449537 0.007325233 0.000845079 -0.016322968 -0.002353358 -0.004098809 0.016469540 -0.003949429 0.007142966 0.010419799 -0.005707910 -0.001192826 -0.008207030 0.009132050 -0.001319897 -0.008705799 0.007532991 -0.002820767 0.004817791 -0.006504137 0.000548964 -0.002560643 -0.005185167 0.004691425 0.000915122 0.011091148 0.001176281 -0.015140218 -0.025673873 -0.022378114 0.044823891 -0.010417528 0.001259413 -0.023558240 0.003385828 -0.001590358 -0.021531901 -0.014533282 -0.004833707 -0.017626183 0.002756519 -0.003798505 -0.003765652 -0.019750627 -0.003459984 0.031853001 0.006584764 0.006393038 0.000010577 0.023985870 -0.012864776 0.002928046 0.003265425 0.000314656 -0.010753260 0.004500830 -0.003621683 -0.006266157 -0.004848895 0.001379148 -0.003634000 0.011869132 0.002042087 -0.002627429 0.013196502 0.000282228 -0.002706005 -0.004155185 -0.005128677 0.002738655 -0.013877870 -0.000208801 0.002139018 0.003945707 0.004811833 0.003898539 0.004882923 -0.002879599 0.003207322 -0.013702954 -0.002284845 -0.007762784 0.011241707 0.002977672 0.001028203 -0.002657630 -0.006481318 0.003853851 0.004673407 0.004528922 0.008415486 -0.003998802 -0.000213686 0.002135994 0.002895042 -0.005416113 0.000058438 0.001457022 0.006280919 0.007850102 -0.013103868 -0.000228014 -0.005188986 0.000277040 -0.003832893 0.005502986 -0.002447677 0.001667423 -0.002126141 0.004922641 0.000802943 -0.004223939 -0.004118638 -0.001221465 -0.005668009 -0.003141958 -0.004042335 0.009331122 0.001545622 -0.000510022 0.005319214 0.000659950 0.007093801 -0.006356388 0.005195035 0.000815854 -0.004331353 -0.002828586 -0.007414312 0.044823891 0.011223729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.54460991733 -1435.54464370291 -0.000033785582 -1435.54464316671 0.000000536207 -1435.54464382434 -0.000000657636 -1435.54464385650 -0.000000032163 -1435.54464386489 -0.000000008389 -1435.54464386610 -0.000000001203 -1435.54464386614 -0.000000000040 -1435.54464386617 -0.000000000034 -1435.54464387 9 1.429419768812e+03 -7.281204412960e+03 2.458550052318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705447 -18.800663 -18.727862 -14.025725 -13.985300 -13.982911 -10.000052 -9.984322 -9.974992 -9.968881 -9.927741 -9.927145 -9.926780 -9.923978 -9.921237 -9.920804 -9.917456 -9.913953 -9.912377 -9.911728 -9.910652 -9.909511 -9.905964 -9.184468 -7.010200 -6.996536 -6.996168 -0.978683 -0.940324 -0.853576 -0.840760 -0.815115 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561.930014 1.429419768811D+03 PT10473.400S Tue May 2 08:12:05 2017 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 46 47 Cl O O 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 H H H H H H H H 0.000488 -0.208666 -0.225378 -0.052985 -0.048413 -0.380203 -0.359586 -0.377876 -0.410598 -0.394073 -0.336861 -0.428657 -0.631619 0.131489 0.139054 0.285616 -0.360277 -0.338330 -0.251419 -0.163259 -0.398024 -0.030797 -0.576493 0.205220 0.208650 0.195805 0.208075 0.189325 0.214270 0.211046 0.189958 0.221448 0.206215 0.259792 0.228187 0.226341 0.227673 0.190077 0.304272 0.247963 0.285099 0.255698 0.211566 0.234952 0.243974 0.227825 0.223440 0.00000 -13.98291 -10.00005 -9.98432 -9.97499 -9.96888 -9.92774 -9.92714 -9.92678 -9.92398 -9.92124 -9.92080 -9.91746 -9.91395 -9.91238 -9.91173 -9.91065 -9.90951 -9.90596 -9.18447 -7.01020 -6.99654 -6.99617 -0.97868 -0.94032 -0.85358 -0.84076 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97461 1.01032 1.08744 0.93039 1.78272 1.80303 1.80179 0.22892 0.22730 0.22792 0.66782 0.92676 0.90527 0.58654 0.96582 0.96861 1.13253 0.85917 0.97392 0.86341 1.28504 1.05242 1.03625 0.42370 0.31902 0.30257 1.13234 0.85932 0.94639 0.90497 1.17127 0.96122 1.29482 0.36607 0.15438 0.46013 1.15939 0.83091 0.82980 0.74911 0.91710 1.16850 0.92687 0.08908 0.34218 0.07333 1.15941 0.83091 0.83450 0.72970 0.91330 1.17178 0.92376 0.07350 0.35147 0.07582 1.15919 0.83115 0.82636 0.70529 0.96365 1.08581 1.05444 0.12516 0.32570 0.27978 1.17432 0.81416 0.73210 0.63147 0.89924 0.88212 0.85375 0.08658 0.15992 0.12048 1.17434 0.81417 0.73316 0.62343 0.85012 0.93408 0.84525 0.06060 0.19918 0.12655 1.17434 0.81418 0.73208 0.62783 0.84980 0.93176 0.84869 0.05256 0.22295 0.12627 1.17434 0.81417 0.73225 0.62604 0.89513 0.88373 0.85021 0.10481 0.17939 0.11256 1.17435 0.81419 0.73571 0.61936 0.80246 0.91854 0.90588 0.03839 0.17887 0.13027 1.17432 0.81421 0.73412 0.62784 0.75532 0.93174 0.94797 0.03772 0.19739 0.17942 1.17430 0.81433 0.73534 0.68108 0.80458 0.93442 0.93571 0.09824 0.21848 0.21789 1.17451 0.81398 0.78625 0.27084 0.89504 0.79518 0.80113 0.10034 0.11004 0.10829 1.17428 0.81388 0.74720 0.47720 0.89812 0.90594 0.82008 -0.03185 -0.12963 0.20090 1.17445 0.81379 0.77403 0.34752 0.91200 0.80223 0.81594 -0.00590 -0.05602 0.15640 1.17440 0.81402 0.75363 0.54511 0.91383 0.92027 0.77400 0.10244 0.10794 0.23961 1.17428 0.81404 0.74627 0.50912 0.90546 0.92104 0.82449 0.09008 0.05606 0.26328 1.17434 0.81412 0.74907 0.52584 0.90199 0.92455 0.80213 0.03657 0.12986 0.21437 1.17452 0.81392 0.74993 0.66998 0.75131 0.94889 0.82563 -0.05045 -0.00651 0.22251 1.17442 0.81413 0.74971 0.65086 0.91798 0.75031 0.92357 0.19682 0.09909 0.11239 1.17448 0.81417 0.76319 0.44794 0.91453 0.76451 0.89719 0.01333 0.20057 0.05032 1.17447 0.81429 0.75697 0.58680 0.90612 0.76763 0.92986 0.11819 0.25386 0.24360 0.51645 0.27308 0.50961 0.29452 0.50992 0.30271 0.51617 0.28334 0.50924 0.30535 0.51517 0.27789 0.51532 0.28104 0.50907 0.30726 0.51105 0.26556 0.51669 0.29232 0.51027 0.23941 0.51327 0.25448 0.51323 0.26559 0.51312 0.26416 0.50871 0.30485 0.49545 0.19654 0.51397 0.22672 0.51101 0.21986 0.51117 0.23011 0.51322 0.28037 0.51100 0.24964 0.51013 0.23495 0.51166 0.26025 0.51212 0.27406 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 46 47 Cl O O 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 H H H H H H H H -0.063107 -0.248025 -0.250922 -0.086259 -0.064145 -0.356522 -0.354136 -0.360883 -0.380443 -0.372632 -0.318015 -0.400064 -0.614356 0.144401 0.123877 0.265560 -0.345238 -0.304115 -0.272842 -0.099741 -0.389281 -0.040252 -0.551786 0.210468 0.195876 0.187369 0.200491 0.185410 0.206942 0.203640 0.183669 0.223393 0.190984 0.250317 0.232251 0.221173 0.222724 0.186442 0.308016 0.259312 0.269132 0.258714 0.206411 0.239360 0.254920 0.228093 0.213819 0.00000 3.65747758e-01 -1.52791383e-01 -9.76333618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9296 -0.3884 -2.4816 2.6783 -142.0424 -133.0917 -144.1101 -12.3915 0.7905 -0.3100 -2.2943 6.6564 -4.3620 -12.3915 0.7905 -0.3100 204.7607 2.9391 48.1637 -29.9640 68.4242 28.3016 43.5821 16.6289 19.3541 17.8858 -17252.7714 -2261.6441 -709.3340 -593.3602 -221.7001 -170.9883 -97.4504 -215.4756 -81.8261 -3218.2403 -2933.8465 -475.7828 -30.7797 -76.8769 -102.8989 0 -1435.5446439 6.258E-9 1.161E-5 -1.7057881,4.948844,-3.2430558,-9.212786,0.5876979,-0.2304583 C01 [X(C17H24Cl1N3O2)] 0.3657478 -0.1527914 -0.9763336 @ -0.000008510 -0.000000885 -0.000005025 -0.000002737 -0.000006771 0.000006238 -0.000005669 0.000031445 0.000000561 0.000004745 -0.000026912 0.000011860 0.000008766 0.000003982 0.000004822 0.000006590 -0.000003965 0.000005680 0.000002067 0.000021960 0.000016314 0.000013115 0.000017097 -0.000022945 -0.000005955 -0.000011395 0.000007882 -0.000004038 -0.000014749 -0.000003970 -0.000031160 0.000011742 -0.000012230 -0.000003001 0.000002541 -0.000005683 -0.000001224 -0.000012133 0.000001154 -0.000015985 0.000003768 -0.000033445 0.000002149 0.000063731 -0.000002210 0.000019327 -0.000032453 0.000009068 -0.000017028 -0.000021561 -0.000003283 -0.000025872 -0.000008607 -0.000006135 0.000013944 -0.000005552 -0.000001439 0.000019547 0.000030523 -0.000002629 0.000021383 -0.000021830 0.000007122 -0.000012338 0.000006899 0.000017405 0.000007241 0.000010291 0.000003044 -0.000001752 -0.000004025 -0.000002104 0.000002235 -0.000012515 0.000002491 0.000001286 -0.000007928 0.000007790 -0.000001291 0.000001839 0.000003781 -0.000003536 0.000001337 -0.000004140 0.000002220 -0.000007339 0.000000805 0.000000472 -0.000000913 0.000004868 -0.000002113 0.000005944 -0.000001696 0.000007237 -0.000009316 0.000002105 0.000002076 0.000004864 0.000002572 0.000004156 -0.000003443 -0.000003326 -0.000004675 -0.000000211 -0.000006579 -0.000000076 -0.000002152 0.000004453 0.000000922 -0.000005447 0.000002365 -0.000002602 0.000001387 -0.000000149 0.000001186 -0.000005206 0.000002192 0.000000031 0.000004120 -0.000007146 0.000004116 -0.000000872 0.000005587 -0.000004106 0.000005031 -0.000008177 0.000005599 0.000000810 -0.000001709 -0.000002992 0.000003280 -0.000000587 0.000001769 -0.000009771 -0.000001908 0.000001580 0.000000762 0.000001577 0.000002901 0.000002599 0.000004777 313.65379999999976 AuxInfo=1/0/N:23,13,22,19,17,12,11,9,10,7,8,21,18,20,15,16,14,1,6,5,4,2,3/E:(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s2s6;s14;s3s15;s15;s16;s17;s1s18s19;s3;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000034125 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:23,13,22,19,17,12,11,9,10,7,8,21,18,20,15,16,14,1,6,5,4,2,3/E:(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s2s6;s14;s3s15;s15;s16;s17;s1s18s19;s3;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22389.inp" -scrdir="/scratch/" chk=000034125-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 000034125 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 35 16 16 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 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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 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| 0.000115 0.000039 0.071854 0.025153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.003203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.6899921802 286 660 286 90 90 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 47 47 47 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 0 0 313.65379999999976 AuxInfo=1/0/N:23,13,22,19,17,12,11,9,10,7,8,21,18,20,15,16,14,1,6,5,4,2,3/E:(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s2s6;s14;s3s15;s15;s16;s17;s1s18s19;s3;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874009 0.000000 5.261639 3.019608 0.000000 10.549563 4.569824 6.353798 0.000000 13.309907 6.926966 8.734095 2.899369 0.000000 6.889577 2.330062 3.847174 3.804885 6.647023 0.000000 11.006721 4.461511 6.512576 1.486313 2.479147 4.454014 0.000000 11.500768 5.851403 7.202710 1.484084 2.480145 4.956118 2.433798 0.000000 12.492568 5.875969 8.038151 2.481606 1.482499 5.835452 1.536671 2.881521 0.000000 12.930408 6.990916 8.608292 2.477924 1.481682 6.226352 2.878246 1.538064 2.436621 0.000000 9.115175 3.560739 5.042368 1.479813 4.313101 2.510729 2.472426 2.480904 3.818454 3.822783 0.000000 8.352981 2.847677 4.904174 2.496844 5.297693 1.471332 3.191731 3.788776 4.462504 4.905932 1.550350 0.000000 14.740862 8.264972 10.175226 4.293589 1.474432 8.023745 3.809516 3.810424 2.458762 2.458031 5.743857 6.628601 0.000000 6.146509 1.267978 2.816583 4.624558 7.291351 1.389356 4.912915 5.827222 6.365123 7.094890 3.362842 2.497886 8.678113 0.000000 4.637816 2.448719 2.388080 6.010217 8.733402 2.438830 6.390637 7.107382 7.860828 8.454101 4.645295 3.830322 10.141716 1.512773 0.000000 4.101994 3.133036 1.394802 6.798254 9.398522 3.593076 7.091766 7.763852 8.610418 9.172796 5.409333 4.909643 10.837231 2.558791 1.426788 0.000000 4.100094 3.523318 3.683885 6.834193 9.638125 3.038620 7.329266 7.962543 8.726138 9.264127 5.504981 4.441244 11.008284 2.536097 1.413760 2.444576 0.000000 2.780958 4.460211 2.482029 8.165699 10.800694 4.803825 8.503983 9.097617 10.021324 10.530648 6.749120 6.198387 12.243700 3.855982 2.467076 1.416991 2.823295 0.000000 2.793674 4.752666 4.238002 8.195882 11.011293 4.404155 8.706121 9.267945 10.122587 10.609498 6.827170 5.832809 12.396091 3.848066 2.471963 2.847503 1.414537 2.468851 0.000000 1.826356 5.089673 3.734538 8.748107 11.501625 5.094030 9.186870 9.741735 10.668253 11.150023 7.328276 6.550038 12.926182 4.321044 2.811560 2.428039 2.411556 1.406553 1.405126 0.000000 5.500114 4.284589 1.484119 7.515165 9.675357 5.317906 7.557556 8.242420 9.052073 9.633290 6.277688 6.306042 11.095690 4.272442 3.759182 2.490313 4.931369 2.938391 5.195892 4.342325 0.000000 5.588396 4.628038 2.485316 8.394425 10.440274 6.126614 8.228467 9.255986 9.672634 10.562915 7.239852 7.093068 11.809626 4.879960 4.340391 3.133530 5.387606 3.331675 5.531215 4.619048 1.511450 0.000000 5.466139 5.884915 3.661146 9.740453 11.786974 7.328525 9.582074 10.587521 11.020604 11.907625 8.561080 8.373188 13.151367 6.074443 5.333382 4.049272 6.184642 3.785548 6.042402 4.931400 2.535024 1.355354 0.000000 10.473280 3.745971 6.166210 2.126781 3.430373 4.039794 1.104280 3.393275 2.170323 3.873807 2.673107 2.845859 4.619195 4.338726 5.847909 6.630602 6.732006 8.031572 8.118748 8.651237 7.268696 7.789030 9.128484 0.000000 10.977965 4.491828 6.162534 2.156116 2.757562 4.797017 1.118534 2.724384 2.173255 3.302125 2.800608 3.759915 4.098570 5.046565 6.455056 6.940520 7.550527 8.352130 8.871660 9.185134 7.038222 7.711713 9.055446 1.795296 0.000000 11.505886 5.940606 6.930133 2.164928 2.757481 5.297973 2.736081 1.119133 3.309310 2.171021 2.820996 4.311074 4.095677 5.989037 7.207150 7.666823 8.204323 8.993264 9.458619 9.775400 7.811120 8.856293 10.168892 3.747623 2.548466 0.000000 11.355813 6.236527 7.381885 2.117607 3.431569 4.946184 3.389884 1.106255 3.873693 2.171458 2.682174 3.908019 4.619928 5.986194 7.138358 7.829359 7.877546 9.090985 9.130589 9.645633 8.467470 9.588539 10.891865 4.224372 3.736283 1.802882 0.000000 12.649402 6.116808 8.512491 2.764794 2.161727 5.877453 2.173719 3.323330 1.120578 2.749714 4.095028 4.434213 2.774232 6.525279 8.022744 8.924372 8.732032 10.312184 10.145274 10.825514 9.636524 10.235318 11.580547 2.467558 3.094678 4.025021 4.123681 0.000000 12.936004 6.150095 8.360410 3.434569 2.114382 6.488987 2.171280 3.869071 1.106347 3.388694 4.632500 5.191590 2.668504 6.825705 8.324997 9.002491 9.245284 10.415245 10.629231 11.119098 9.276338 9.755949 11.081373 2.514473 2.466057 4.100899 4.911178 1.802371 0.000000 13.663051 7.916472 9.294644 3.432549 2.114623 7.091746 3.869325 2.173911 3.389725 1.106602 4.641990 5.844307 2.665746 7.976080 9.278875 9.920334 10.112253 11.254490 11.423360 11.911636 10.243629 11.244213 12.573009 4.912974 4.098649 2.463331 2.519986 3.759898 4.211763 0.000000 13.101284 7.248832 9.078777 2.754525 2.160980 6.281663 3.313100 2.172946 2.745928 1.120861 4.092566 4.899003 2.776600 7.273517 8.632408 9.493897 9.294590 10.830889 10.653227 11.322252 10.211380 11.124473 12.472000 4.119445 4.012907 3.092010 2.461734 2.583303 3.757968 1.802838 0.000000 8.766531 3.116652 4.249367 2.169550 4.630185 2.693937 2.644273 2.993298 4.134184 4.365955 1.116572 2.180378 6.098489 3.105105 4.340050 4.852145 5.425844 6.226616 6.688778 6.990958 5.365575 6.328561 7.661424 2.804517 2.529407 2.921104 3.359623 4.637211 4.760803 5.110358 4.851351 0.000000 9.088507 4.314580 5.293906 2.109297 4.798310 2.801453 3.386337 2.536414 4.581661 3.992822 1.107413 2.178806 6.200841 3.837652 4.882509 5.597502 5.642904 6.840494 6.877091 7.367260 6.508532 7.631168 8.907969 3.736694 3.657117 2.860193 2.280028 4.823948 5.489471 4.630311 4.225826 1.790195 0.000000 8.640207 2.464138 5.069746 2.727347 5.192802 2.079255 2.889315 4.184053 4.105985 5.099941 2.185873 1.102938 6.454316 2.585854 4.050408 5.121155 4.702048 6.441522 6.113811 6.823941 6.424394 7.003473 8.293309 2.195095 3.501096 4.682358 4.544792 4.047879 4.656028 6.124931 5.101490 2.558987 3.091825 0.000000 8.832820 3.816204 5.860608 2.762184 5.450823 2.118762 3.670249 3.932629 4.677744 4.883770 2.182605 1.104285 6.672724 3.341254 4.511658 5.710532 4.836392 6.906856 6.197541 7.078838 7.294089 8.098000 9.349397 3.397188 4.439552 4.677680 3.861667 4.410726 5.514333 5.815677 4.634328 3.093069 2.488999 1.789964 0.000000 15.360095 9.041468 10.734071 4.894001 2.119797 8.692860 4.594721 4.094231 3.410583 2.696589 6.299864 7.334635 1.105105 9.391031 10.815274 11.450209 11.709054 12.843840 13.075931 13.562376 11.599514 12.394127 13.727259 5.511283 4.748663 4.237521 4.778732 3.789750 3.665415 2.427306 3.124563 6.629276 6.608642 7.278381 7.370144 0.000000 15.091272 8.438584 10.403936 4.894672 2.119194 8.490910 4.093705 4.594959 2.696344 3.409379 6.297271 7.123177 1.105040 8.998443 10.481144 11.124489 11.401158 12.540623 12.788965 13.274364 11.250076 11.848150 13.171793 4.776151 4.243442 4.746323 5.511917 3.119432 2.429384 3.663460 3.790799 6.518620 6.882638 6.800852 7.270861 1.788147 0.000000 15.039910 8.596331 10.702183 4.584497 2.177468 8.209422 4.230860 4.233202 2.798473 2.798374 6.064185 6.760439 1.120395 8.955645 10.429084 11.245471 11.178382 12.642355 12.581339 13.220794 11.719541 12.421442 13.771879 4.905401 4.760229 4.758815 4.904944 2.647117 3.101223 3.097248 2.650389 6.580928 6.503577 6.573785 6.635645 1.800267 1.799814 0.000000 6.554758 3.224708 4.106609 4.340849 7.238074 1.021527 5.214180 5.308468 6.559098 6.633066 2.999740 2.164089 8.615472 2.080357 2.551124 3.672328 2.857463 4.702243 4.093707 4.839221 5.556420 6.490785 7.615259 4.920661 5.563766 5.667034 5.086129 6.566133 7.299818 7.416947 6.637502 3.280516 2.908246 2.985845 2.449278 9.211952 9.172423 8.772185 0.000000 4.962797 3.705233 4.553952 6.583258 9.383006 2.864129 7.127693 7.768131 8.427221 8.974594 5.364653 4.100139 10.695571 2.727147 2.168421 3.435869 1.095616 3.918585 2.169795 3.405711 5.889165 6.337959 7.189945 6.490327 7.507645 8.155169 7.653785 8.298209 8.988110 9.863469 8.879352 5.494247 5.522615 4.343038 4.280609 11.432574 11.122122 10.760201 2.673342 0.000000 2.886528 5.217943 2.777664 8.891873 11.431040 5.733239 9.175822 9.746523 10.703531 11.197882 7.486094 7.082242 12.880489 4.747887 3.465037 2.194646 3.913806 1.090833 3.445544 2.166493 2.645146 2.924743 3.068829 8.749511 8.910704 9.533934 9.763733 11.076846 11.051669 11.872752 11.577570 6.854248 7.561211 7.314050 7.848919 13.441941 13.142455 13.348618 5.649947 5.008984 0.000000 2.932783 5.641064 5.330414 8.924569 11.761950 5.124654 9.486782 10.009209 10.852425 11.311460 7.594804 6.498159 13.116608 4.724597 3.463983 3.940057 2.191043 3.456547 1.092600 2.180527 6.265832 6.543567 6.960808 8.873230 9.737966 10.280562 9.813707 10.784640 11.386838 12.136848 11.267109 7.567511 7.605742 6.785579 6.712146 13.812408 13.538902 13.228812 4.732751 2.514977 4.341301 0.000000 5.050974 5.145163 2.145720 8.195167 10.439701 5.840079 8.384296 8.832779 9.895079 10.279710 6.887262 6.935355 11.881049 4.913495 4.156510 2.782138 5.154513 2.787814 5.181250 4.148668 1.108344 2.184173 2.699441 8.153292 7.883284 8.390067 8.942355 10.467419 10.189453 10.833114 10.847992 6.030832 6.959598 7.185166 7.856798 12.331541 12.097798 12.502882 5.895974 6.179452 2.215196 6.201468 0.000000 6.565876 4.484481 2.025457 7.162640 9.103732 5.533714 7.137104 7.757357 8.589323 9.113599 6.035138 6.317864 10.502052 4.607052 4.411021 3.317132 5.699348 3.968112 6.123309 5.362713 1.103856 2.165125 3.198483 6.970915 6.488185 7.204238 8.045694 9.276166 8.778933 9.655234 9.787472 5.024982 6.275980 6.434812 7.350590 10.944762 10.628389 11.202994 5.839762 6.578057 3.710799 7.207956 1.795194 0.000000 6.167316 4.081196 2.715232 7.995471 9.924359 5.906252 7.669978 8.951246 9.059338 10.169455 6.950224 6.736608 11.247275 4.593011 4.313390 3.377135 5.405262 3.850625 5.737803 5.037557 2.211521 1.098717 2.137872 7.143857 7.172276 8.595291 9.384959 9.604645 9.056452 10.909657 10.713628 6.046639 7.489098 6.486913 7.763084 11.894234 11.215775 11.838543 6.426109 6.240237 3.696324 6.740322 3.127722 2.623980 0.000000 5.972107 6.402916 4.544902 10.429239 12.387059 8.041045 10.154745 11.341024 11.546203 12.604791 9.309258 9.044982 13.710539 6.723289 6.027425 4.851408 6.802860 4.562922 6.627242 5.563849 3.532310 2.141067 1.095083 9.627967 9.633417 10.939693 11.707577 12.091130 11.522004 13.307153 13.159729 8.414461 9.740112 8.854417 10.022578 14.330508 13.659612 14.321806 8.396323 7.762426 3.909714 7.479563 3.790986 4.124694 2.489552 0.000000 5.196346 6.594839 4.035178 10.281739 12.402283 7.779605 10.245443 11.045565 11.715702 12.423819 9.036552 8.902147 13.796478 6.612684 5.722569 4.342632 6.488984 3.822040 6.179616 4.925629 2.805084 2.148864 1.097995 9.858602 9.710760 10.598157 11.263841 12.285674 11.842874 13.036098 12.997337 8.149884 9.261977 8.940399 9.846494 14.319284 13.873725 14.430246 7.937332 7.549021 2.880322 7.058846 2.514208 3.480766 3.124642 1.866062 0.000000 C17H24ClN3O2 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 0 0 313.65379999999976 AuxInfo=1/0/N:23,13,22,19,17,12,11,9,10,7,8,21,18,20,15,16,14,1,6,5,4,2,3/E:(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClO1ONNNCCCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s2s6;s14;s3s15;s15;s16;s17;s1s18s19;s3;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s17;s18;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5077907 0.0737319 0.0675864 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 14068 LenP2D= 42786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 259 259 259 259 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1435.14193961663 -1434.44893056351 0.693009053115 -1435.02428340850 -0.575352844984 -1435.10492137117 -0.080637962673 -1435.49323379681 -0.388312425635 -1435.52096934403 -0.027735547220 -1435.54193517002 -0.020965825991 -1435.54423670993 -0.002301539917 -1435.54449975273 -0.000263042797 -1435.54457333856 -0.000073585831 -1435.54458098302 -0.000007644455 -1435.54459249929 -0.000011516279 -1435.54459444894 -0.000001949642 -1435.54459339289 0.000001056042 -1435.54459602403 -0.000002631132 -1435.54459620833 -0.000000184304 -1435.54459621666 -0.000000008332 -1435.54459621727 -0.000000000609 -1435.54459621722 0.000000000046 -1435.54459621732 -0.000000000091 -1435.54459622 20 1.429420003848e+03 -7.281204992304e+03 2.458550400058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.34D+02 7.69D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.83D+02 3.18D+00. 141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 6.31D-01 1.13D-01. 141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 3.50D-04 1.45D-03. 84 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 5.47D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.28D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.19D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.613 -2.663 209.693 7.440 1.748 156.095 474.104 -6.524 387.302 20.693 1.887 271.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6065.600S Tue May 2 08:37:39 2017 -100.70545 -18.80067 -18.72785 -14.02571 -13.98530 -13.98291 -10.00004 -9.98432 -9.97500 -9.96888 -9.92773 -9.92715 -9.92679 -9.92399 -9.92122 -9.92080 -9.91745 -9.91395 -9.91238 -9.91171 -9.91065 -9.90951 -9.90597 -9.18447 -7.01020 -6.99654 -6.99617 -0.97869 -0.94032 -0.85358 -0.84075 -0.81511 -0.81329 -0.76811 -0.73075 -0.69998 -0.69194 -0.68376 -0.67637 -0.64212 -0.63199 -0.58779 -0.57294 -0.56853 -0.55675 -0.53944 -0.52891 -0.51987 -0.49911 -0.48436 -0.47145 -0.45211 -0.44543 -0.42972 -0.42295 -0.41983 -0.41572 -0.40617 -0.40563 -0.40219 -0.39832 -0.38835 -0.38615 -0.37660 -0.36921 -0.36367 -0.36301 -0.35471 -0.34616 -0.34364 -0.33595 -0.33381 -0.32755 -0.32412 -0.31598 -0.30757 -0.30202 -0.29837 -0.29086 -0.28657 -0.28283 -0.27541 -0.27078 -0.24763 -0.23201 -0.21507 -0.20791 -0.19689 -0.16156 -0.15765 -0.06280 -0.04842 -0.04622 -0.01921 -0.00916 0.05260 0.05855 0.07588 0.08117 0.08530 0.08943 0.09710 0.10217 0.10779 0.11216 0.11543 0.12084 0.12193 0.12782 0.13561 0.13606 0.14068 0.14138 0.14726 0.15209 0.15485 0.15968 0.16427 0.16889 0.17206 0.17668 0.18307 0.18497 0.18707 0.18918 0.19528 0.19916 0.20717 0.21256 0.21703 0.22107 0.22232 0.22862 0.23415 0.23674 0.24325 0.24989 0.25403 0.25704 0.26321 0.27086 0.27650 0.28070 0.28869 0.29049 0.29677 0.30102 0.30790 0.31350 0.32486 0.33118 0.33597 0.34306 0.34553 0.34855 0.35531 0.35768 0.35978 0.36403 0.36622 0.37158 0.37624 0.37894 0.38267 0.38711 0.39762 0.39888 0.40144 0.40723 0.41540 0.41824 0.42066 0.42941 0.43617 0.45088 0.45937 0.46897 0.48300 0.49116 0.49531 0.49779 0.50806 0.51393 0.52421 0.53926 0.55148 0.55694 0.56609 0.58024 0.60259 0.60656 0.60877 0.62426 0.64075 0.64965 0.65890 0.68034 0.68608 0.71735 0.72166 0.73340 0.76344 0.77874 0.78791 0.80945 0.82347 0.82722 0.83884 0.84557 0.85544 0.85966 0.87717 0.89121 0.90044 0.91764 0.92498 0.93223 0.93845 0.94466 0.94876 0.95737 0.96388 0.97376 0.99856 1.00559 1.00735 1.02129 1.02727 1.04037 1.06303 1.07336 1.08075 1.09055 1.10687 1.12676 1.13560 1.14311 1.15595 1.15713 1.16314 1.18020 1.18461 1.19277 1.21501 1.22143 1.23578 1.25353 1.25526 1.27851 1.30371 1.33184 1.36362 1.42623 1.47413 1.51039 1.53216 1.59821 1.73154 1.81041 5.87275 5.90619 5.91015 8.81387 22.26925 22.38616 22.48837 22.49508 22.54660 22.55041 22.56431 22.58067 22.58668 22.59650 22.62419 22.65099 22.66065 22.67615 22.68050 22.68374 22.77644 31.48009 31.53399 31.54672 41.56029 41.57436 217.71579 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 46 47 Cl O O 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 H H H H H H H H -0.063084 -0.248068 -0.250974 -0.086433 -0.064188 -0.356601 -0.353998 -0.360872 -0.380458 -0.372568 -0.317879 -0.399965 -0.614391 0.144613 0.123542 0.265629 -0.345017 -0.303987 -0.272854 -0.099751 -0.389350 -0.040276 -0.551744 0.210446 0.195887 0.187339 0.200496 0.185398 0.206953 0.203631 0.183676 0.223331 0.190962 0.250273 0.232202 0.221178 0.222738 0.186449 0.308003 0.259274 0.269086 0.258724 0.206411 0.239378 0.254974 0.228062 0.213802 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 Cl O O N N N C C C C C C C C C C C C C C C C C -0.063084 -0.248068 -0.250974 -0.086433 -0.064188 -0.048597 0.052335 0.026964 0.011893 0.014739 0.096415 0.082510 0.015974 0.144613 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