Gaussian 09 GINC-KIMIK2027 CBGUSER 000028059 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 339.08879999999976 0 1 AuxInfo=1/0/N:23,12,13,18,9,10,8,16,11,21,22,17,19,20,14,15,1,2,7,6,5,4,3/E:(2,3)(5,6)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:47ClClOOO1NNCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s9;s10;s7;s3s5s7;s4;s4;s16;s1s14;s2s14;s17s19;s17s20;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s18;s18;s7;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11248.inp" -scrdir="/scratch/" chk=000028059.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028059 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 18 19 20 21 22 23 23 23 19 20 11 15 16 17 15 8 9 10 14 15 42 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 36 37 19 20 18 38 39 21 22 23 40 41 21 22 43 44 45 46 47 1.7286 1.7286 1.4215 1.3743 1.4268 1.3612 1.2249 1.4625 1.4623 1.4625 1.4135 1.3813 1.0177 1.5203 1.0987 1.0979 1.5192 1.0952 1.098 1.5193 1.0957 1.0958 1.0971 1.0946 1.0934 1.0934 1.097 1.0955 1.094 1.0959 1.3949 1.3949 1.521 1.096 1.0979 1.3949 1.3948 1.5182 1.0966 1.0967 1.3948 1.3949 1.0867 1.0876 1.0948 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 8 8 9 14 14 15 6 6 6 11 11 24 6 6 6 12 12 26 6 6 6 13 13 28 3 3 3 8 8 30 9 9 9 32 32 33 10 10 10 35 35 36 7 7 19 3 3 5 4 4 4 18 18 38 4 4 21 16 16 16 23 23 40 1 1 14 2 2 14 17 17 19 17 17 20 18 18 18 45 45 46 3 4 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 17 9 10 10 15 42 42 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 5 7 7 18 38 39 38 39 39 21 22 22 23 40 41 40 41 41 14 21 21 14 22 22 19 43 43 20 44 44 45 46 47 46 47 47 116.4472 117.0681 110.4588 110.4467 110.4597 128.0104 114.805 113.8877 110.6774 110.9201 113.0156 106.8994 109.2212 105.821 111.1881 112.1046 109.2709 110.6869 109.0643 104.2584 111.1819 114.1563 109.3071 110.584 105.6098 105.4849 108.7473 109.3003 108.1004 110.1059 111.6435 108.8952 113.7174 113.4159 108.4094 109.0866 105.8783 105.7504 111.7136 112.6281 109.5289 108.8788 107.2125 106.6127 120.0012 120.0013 119.9975 123.1445 109.1135 127.7419 108.8601 109.0263 111.5145 110.106 107.8414 109.4797 120.0015 119.9952 120.0033 111.8375 109.5939 109.6293 109.8691 109.8023 105.9365 121.7255 118.2712 120.0033 121.7284 118.2739 119.9977 119.9969 121.4037 118.5763 120.0013 119.3875 120.6112 110.9942 111.0413 110.2618 108.3133 108.0723 108.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 17 17 17 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 42 42 14 14 42 42 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 20 20 7 7 19 19 4 4 4 38 38 38 39 39 39 4 4 22 22 4 4 21 21 16 16 16 40 40 40 41 41 41 1 1 14 14 2 2 14 14 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 15 15 16 16 16 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 8 30 31 5 7 18 38 39 21 22 11 24 25 11 24 25 12 26 27 12 26 27 13 28 29 13 28 29 19 20 19 20 3 5 3 5 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 21 1 21 2 22 2 22 23 40 41 23 40 41 23 40 41 19 43 19 43 20 44 20 44 45 46 47 45 46 47 45 46 47 17 43 17 43 17 44 17 44 -179.9961 59.7726 -58.6162 -0.0054 179.9625 150.8469 -89.0173 31.9867 30.0038 -150.0129 159.2697 40.7861 -77.8667 -78.2334 163.283 44.6302 62.4941 -173.0085 -57.9455 -59.9951 64.5023 179.5653 177.4978 -56.5549 61.2958 -60.0058 65.9414 -176.2079 -60.0004 120.0219 141.9642 -38.0134 179.9995 -0.0345 -21.7985 158.1675 179.2652 -61.0036 60.0788 -59.835 59.8962 -179.0214 54.2244 173.9556 -64.962 -58.1791 67.2346 -175.6423 176.5271 -58.0592 59.0639 62.3824 -172.2038 -55.0808 -48.1938 74.7161 -166.8271 -176.0978 -53.1879 65.2689 70.259 -166.8311 -48.3743 0.042 -179.9699 -179.9803 0.0077 -0.0419 179.9764 179.9804 -0.0013 -179.3855 58.5214 -57.3524 61.1488 -60.9443 -176.8181 -58.2495 179.6573 63.7836 179.9984 1.7723 0.0151 -178.211 -179.9919 0.0233 -0.0086 -179.9934 -60.0577 60.4879 -179.7838 61.8777 -177.5768 -57.8484 178.0085 -61.4459 58.2825 179.9738 -1.7503 -0.0146 178.2612 -179.9806 0.004 0.0017 179.9863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 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= 18915 NPrTT= 93218 LenC2= 13522 LenP2D= 40458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.03D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00230 0.00366 0.00491 0.00520 0.00523 0.00554 0.00862 0.00912 0.00963 0.01536 0.01812 0.01899 0.01960 0.01992 0.02046 0.02112 0.02157 0.02158 0.02159 0.02162 0.02173 0.02183 0.02220 0.03466 0.03770 0.03936 0.04280 0.04813 0.04974 0.05393 0.05488 0.05504 0.05537 0.05550 0.05568 0.05582 0.05652 0.05687 0.05703 0.05742 0.05748 0.05778 0.06976 0.08206 0.08945 0.09599 0.10137 0.11101 0.11238 0.12065 0.12424 0.13035 0.13218 0.13340 0.13673 0.15629 0.15859 0.15952 0.15973 0.15996 0.16000 0.16001 0.16004 0.16025 0.16038 0.16060 0.16161 0.17567 0.19536 0.20419 0.21221 0.21884 0.21971 0.22171 0.22414 0.23503 0.23628 0.23885 0.24939 0.24982 0.24991 0.25026 0.25102 0.25598 0.26429 0.28264 0.29607 0.30312 0.30527 0.30557 0.30788 0.31328 0.31722 0.32595 0.33821 0.33864 0.33922 0.33989 0.34005 0.34039 0.34064 0.34078 0.34111 0.34147 0.34171 0.34207 0.34226 0.34270 0.34295 0.34299 0.34329 0.34418 0.34459 0.34534 0.34745 0.35133 0.35319 0.36634 0.37990 0.40179 0.41122 0.42014 0.42796 0.43430 0.43773 0.44832 0.46323 0.46833 0.47589 0.48415 0.49561 0.50061 0.54068 0.92182 RFO step: Lambda=-1.94807243D-08. 1 2 0.00115442 0.00000077 0.00000034 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.42554 3.44382 2.81401 2.65493 2.79632 2.63595 2.36362 2.80020 2.80314 2.80650 2.67984 2.63417 1.93168 2.90170 2.08865 2.10705 2.93706 2.08930 2.09171 2.90995 2.11530 2.09057 2.08562 2.08680 2.08971 2.08868 2.09012 2.08675 2.08805 2.08915 2.67891 2.69060 2.89068 2.09749 2.09721 2.67699 2.67960 2.91890 2.08963 2.08943 2.65959 2.64286 2.06268 2.06361 2.09045 2.09020 2.08616 2.01634 2.06005 1.99744 1.97353 2.01824 2.15511 2.07996 2.02858 1.91381 1.90854 1.97405 1.89867 1.90349 1.86348 2.02889 1.88907 1.87313 1.90778 1.90496 1.85187 1.97808 1.95391 1.87234 1.91096 1.89178 1.85095 1.86076 1.90349 1.90361 1.93961 1.96183 1.89351 1.94134 1.95018 1.92283 1.88520 1.88219 1.87959 1.92300 1.95795 1.92149 1.88919 1.89531 1.87516 2.14925 2.11619 2.01745 2.18674 1.88034 2.21608 1.86841 1.90889 1.90839 1.93788 1.93940 1.90042 2.17183 2.01407 2.09726 1.94522 1.90021 1.89985 1.92486 1.92502 1.86673 2.08825 2.04771 2.14678 2.06319 2.06447 2.15552 2.07617 2.12768 2.07910 2.07187 2.08733 2.12381 1.94496 1.94494 1.93046 1.88262 1.87901 1.87906 -2.88347 1.30401 -0.76115 0.01146 -3.13717 3.11648 -1.06564 1.01387 0.01971 -3.13075 2.42952 0.34910 -1.72498 -1.49302 2.70975 0.63567 1.20182 -2.92749 -0.93568 -1.13836 1.01552 3.00733 2.83431 -1.27688 0.74680 -1.09795 1.07405 3.09772 -1.09897 2.06975 2.26188 -0.85259 -3.10742 0.02698 -0.17915 2.95525 3.08433 -1.12659 0.99940 -1.11237 0.95989 3.08588 0.91399 2.98625 -1.17094 -1.01240 1.09596 -3.09859 3.12665 -1.04817 1.04046 1.10829 -3.06653 -0.97789 -0.94240 1.16360 -3.03236 -3.13751 -1.03151 1.05571 1.13396 -3.04322 -0.95600 -0.05985 3.11439 3.05604 -0.05292 0.00143 3.13904 -3.11499 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-0.00008 -0.00008 0.00004 0.00004 -0.00088 -0.00088 -0.00090 -0.00088 -0.00088 -0.00090 -0.00086 -0.00085 -0.00087 -0.00007 -0.00001 0.00000 0.00007 0.00004 0.00003 -0.00003 -0.00004 3.42550 3.44365 2.81392 2.65498 2.79626 2.63597 2.36366 2.80023 2.80324 2.80656 2.67992 2.63410 1.93166 2.90174 2.08864 2.10706 2.93705 2.08929 2.09169 2.90995 2.11529 2.09054 2.08562 2.08680 2.08970 2.08868 2.09010 2.08675 2.08804 2.08914 2.67891 2.69060 2.89068 2.09751 2.09722 2.67699 2.67957 2.91892 2.08962 2.08941 2.65957 2.64289 2.06268 2.06361 2.09043 2.09021 2.08616 2.01640 2.06006 1.99737 1.97349 2.01822 2.15496 2.08009 2.02871 1.91397 1.90844 1.97408 1.89848 1.90350 1.86356 2.02892 1.88907 1.87303 1.90781 1.90496 1.85190 1.97806 1.95389 1.87233 1.91094 1.89183 1.85097 1.86073 1.90356 1.90356 1.93950 1.96195 1.89351 1.94135 1.95013 1.92284 1.88518 1.88224 1.87960 1.92301 1.95791 1.92149 1.88919 1.89531 1.87519 2.14920 2.11618 2.01752 2.18672 1.88039 2.21605 1.86840 1.90894 1.90839 1.93791 1.93940 1.90037 2.17181 2.01404 2.09730 1.94521 1.90021 1.89984 1.92486 1.92502 1.86675 2.08822 2.04777 2.14677 2.06322 2.06451 2.15544 2.07613 2.12764 2.07917 2.07188 2.08733 2.12380 1.94496 1.94493 1.93047 1.88262 1.87902 1.87904 -2.88233 1.30526 -0.75991 0.01146 -3.13715 3.11680 -1.06527 1.01420 0.01916 -3.13118 2.43001 0.34978 -1.72434 -1.49268 2.71028 0.63616 1.20172 -2.92752 -0.93571 -1.13829 1.01566 3.00747 2.83476 -1.27648 0.74721 -1.09767 1.07427 3.09796 -1.09943 2.06919 2.26084 -0.85372 -3.10751 0.02692 -0.17868 2.95574 3.08511 -1.12580 1.00019 -1.11173 0.96054 3.08653 0.91462 2.98689 -1.17030 -1.01279 1.09553 -3.09904 3.12621 -1.04866 1.03995 1.10780 -3.06707 -0.97845 -0.94230 1.16369 -3.03227 -3.13736 -1.03137 1.05585 1.13407 -3.04313 -0.95591 -0.05986 3.11430 3.05611 -0.05291 0.00145 3.13914 -3.11504 0.02264 3.13720 1.01013 -1.01897 1.05466 -1.07241 -3.10151 -1.06327 3.09285 1.06375 3.13533 0.01728 0.00287 -3.11518 3.11864 -0.00312 -0.03130 3.13014 -1.05078 1.05318 -3.14039 1.06196 -3.11727 -1.02765 3.12003 -1.05919 1.03042 -3.06841 0.05030 0.04133 -3.12315 -3.12734 -0.00602 0.01816 3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.005212 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.153686e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 18 19 20 21 22 23 23 23 19 20 11 15 16 17 15 8 9 10 14 15 42 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 36 37 19 20 18 38 39 21 22 23 40 41 21 22 43 44 45 46 47 1.8127 1.8224 1.4891 1.4049 1.4797 1.3949 1.2508 1.4818 1.4834 1.4851 1.4181 1.3939 1.0222 1.5355 1.1053 1.115 1.5542 1.1056 1.1069 1.5399 1.1194 1.1063 1.1037 1.1043 1.1058 1.1053 1.106 1.1043 1.1049 1.1055 1.4176 1.4238 1.5297 1.1099 1.1098 1.4166 1.418 1.5446 1.1058 1.1057 1.4074 1.3985 1.0915 1.092 1.1062 1.1061 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 16 8 8 9 14 14 15 6 6 6 11 11 24 6 6 6 12 12 26 6 6 6 13 13 28 3 3 3 8 8 30 9 9 9 32 32 33 10 10 10 35 35 36 7 7 19 3 3 5 4 4 4 18 18 38 4 4 21 16 16 16 23 23 40 1 1 14 2 2 14 17 17 19 17 17 20 18 18 18 45 45 46 3 4 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 17 9 10 10 15 42 42 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 5 7 7 18 38 39 38 39 39 21 22 22 23 40 41 40 41 41 14 21 21 14 22 22 19 43 43 20 44 44 45 46 47 46 47 47 115.528 118.0323 114.445 113.075 115.6366 123.4787 119.1732 116.229 109.6532 109.351 113.105 108.7859 109.0619 106.7695 116.2468 108.2356 107.3224 109.3078 109.1464 106.1044 113.3354 111.951 107.2774 109.49 108.3913 106.0514 106.6138 109.062 109.069 111.1314 112.4044 108.4904 111.2307 111.7369 110.1698 108.0138 107.8417 107.6927 110.1798 112.1824 110.0931 108.2423 108.593 107.4389 123.143 121.2488 115.5915 125.291 107.7354 126.9722 107.0518 109.3713 109.3424 111.0324 111.1196 108.8861 124.4365 115.3977 120.1639 111.4531 108.8738 108.8531 110.2864 110.2955 106.9555 119.6478 117.3254 123.0017 118.2122 118.2855 123.5019 118.9555 121.9073 119.1236 118.7096 119.595 121.6853 111.438 111.4367 110.6071 107.8659 107.6594 107.6622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 17 17 17 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 42 42 14 14 42 42 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 20 20 7 7 19 19 4 4 4 38 38 38 39 39 39 4 4 22 22 4 4 21 21 16 16 16 40 40 40 41 41 41 1 1 14 14 2 2 14 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 11 11 11 15 15 16 16 16 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 8 30 31 5 7 18 38 39 21 22 11 24 25 11 24 25 12 26 27 12 26 27 13 28 29 13 28 29 19 20 19 20 3 5 3 5 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 21 1 21 2 22 2 22 23 40 41 23 40 41 23 40 41 19 43 19 43 20 44 20 44 45 46 47 45 46 47 45 46 47 17 43 17 43 17 44 17 -165.2105 74.7141 -43.6109 0.6568 -179.7464 178.5611 -61.0568 58.0905 1.1293 -179.3788 139.2011 20.0017 -98.834 -85.5435 155.2571 36.4214 68.859 -167.733 -53.6103 -65.2232 58.1849 172.3076 162.394 -73.1597 42.7883 -62.9078 61.5385 177.4865 -62.9662 118.5878 129.5962 -48.8498 -178.042 1.5461 -10.2647 169.3234 176.7192 -64.549 57.2613 -63.7343 54.9975 176.8077 52.3678 171.0996 -67.0901 -58.0065 62.7938 -177.5362 179.1438 -60.0559 59.6141 63.5006 -175.6991 -56.0291 -53.9956 66.6695 -173.7417 -179.7663 -59.1012 60.4876 64.9711 -174.3638 -54.775 -3.429 178.4412 175.0979 -3.0319 0.0818 179.8539 -178.4755 1.2966 179.7618 57.8893 -58.3682 60.4449 -61.4277 -177.6852 -60.9066 177.2209 60.9633 179.6349 0.9879 0.1657 -178.4813 178.6893 -0.1742 -1.7953 179.3412 -60.1551 60.393 -179.8798 60.8962 -178.5557 -58.8285 178.8135 -60.6384 59.0889 -175.8028 2.8825 2.3678 -178.947 -179.1856 -0.3469 1.0424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.08879999999976 AuxInfo=1/0/N:23,12,13,18,9,10,8,16,11,21,22,17,19,20,14,15,1,2,7,6,5,4,3/E:(2,3)(5,6)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:47ClClOOO1NNCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s9;s10;s7;s3s5s7;s4;s4;s16;s1s14;s2s14;s17s19;s17s20;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s18;s18;s7;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.460828 0.000000 4.238586 4.634738 0.000000 5.070222 5.070139 7.742158 0.000000 3.131949 4.715415 2.286930 6.523830 0.000000 7.312242 7.997707 3.685872 11.330198 5.056896 0.000000 3.020701 3.020818 2.244998 5.564403 2.340927 5.927139 0.000000 6.289189 6.693430 2.391878 10.131735 4.183939 1.462526 4.622601 0.000000 8.354337 9.036442 4.770696 12.491674 6.376974 1.462343 6.993945 2.402609 0.000000 8.069408 8.110276 4.290035 11.688712 5.404576 1.462465 6.434519 2.402534 2.402573 0.000000 5.050641 5.871485 1.421530 8.879931 2.688541 2.453647 3.563147 1.520262 3.721271 3.067108 0.000000 9.109827 8.951795 5.186087 12.876092 7.069047 2.460174 7.318829 2.907756 1.519234 2.882106 4.395516 0.000000 9.229112 9.564151 5.702859 12.986946 6.575887 2.460218 7.843125 3.758448 2.882163 1.519276 4.382549 3.500543 0.000000 2.733072 2.733140 3.621945 4.150906 3.005058 7.276550 1.413498 6.012365 8.382126 7.728029 4.861391 8.729632 9.102858 0.000000 3.202718 4.025360 1.374312 6.506934 1.224934 4.823489 1.381329 3.673003 6.017382 5.298096 2.376902 6.522785 6.634347 2.512124 0.000000 5.223206 6.268833 8.401370 1.426759 6.894269 11.858828 6.342349 10.755195 13.061425 12.233188 9.413387 13.586318 13.443993 4.965522 7.093217 0.000000 3.991119 3.991135 6.386648 1.361183 5.269452 9.992086 4.203220 8.777605 11.140659 10.373495 7.546351 11.516011 11.693030 2.789723 5.169879 2.378223 0.000000 6.709888 7.206996 9.732658 2.398344 8.161219 13.167756 7.673934 12.084479 14.409709 13.446815 10.723894 14.905508 14.637125 6.286718 8.411543 1.520991 3.609519 0.000000 1.728616 4.022629 4.388527 3.658624 3.311524 7.896272 2.432160 6.724056 9.005593 8.458659 5.475325 9.536356 9.743539 1.394881 3.178061 4.153036 2.415922 5.600739 0.000000 4.022636 1.728596 4.562261 3.658597 4.057552 8.184977 2.432211 6.894532 9.292393 8.475915 5.826277 9.469893 9.885440 1.394939 3.568010 4.750190 2.415958 5.867653 2.416024 0.000000 2.686591 4.517900 5.752805 2.386884 4.509457 9.262738 3.708107 8.103212 10.393650 9.772062 6.829109 10.915500 11.039477 2.416015 4.506535 2.783507 1.394864 4.256977 1.394846 2.789790 0.000000 4.517838 2.686621 5.886386 2.386779 5.082517 9.510021 3.708120 8.245204 10.643096 9.786963 7.113546 10.857480 11.164872 2.416008 4.789473 3.614406 1.394831 4.602413 2.789708 1.394859 2.415988 0.000000 7.322780 8.530174 10.633058 3.755111 8.873320 13.921779 8.690643 12.929028 15.189002 14.209746 11.511223 15.801539 15.311846 7.352182 9.279655 2.517170 4.837838 1.518174 6.492865 7.115194 5.180075 5.941453 0.000000 6.126280 6.929641 2.601725 10.181690 4.551864 2.119813 4.673066 1.098689 2.529615 3.349836 2.118820 3.046445 4.565290 6.062759 3.900564 10.814359 8.827689 12.204771 6.688088 7.026430 8.081826 8.363973 13.056545 0.000000 6.775382 6.273410 2.593097 10.175724 4.579529 2.144790 4.656997 1.097947 2.844377 2.588621 2.148422 2.759209 4.051790 6.050927 3.905795 10.920269 8.820398 12.204397 6.954133 6.742531 8.303796 8.127400 13.146649 1.752245 0.000000 9.134692 10.023385 5.707484 13.380513 7.111649 2.131451 7.943497 3.370246 1.095154 2.720544 4.535188 2.164011 2.575714 9.310315 6.886038 13.886508 12.039702 15.225131 9.873456 10.247797 11.252627 11.582459 15.942361 3.552431 3.852254 0.000000 8.040874 9.165126 4.786794 12.382747 6.449728 2.098509 6.921792 2.626944 1.097952 3.353851 3.884469 2.145515 3.873106 8.295989 6.025837 12.932785 11.037316 14.333016 8.820163 9.292642 10.212471 10.623198 15.097383 2.284312 3.224108 1.731233 0.000000 8.551434 7.900801 4.509055 11.860326 5.853543 2.156598 6.573688 2.689289 2.761529 1.095713 3.528306 2.622257 2.163176 7.880339 5.585367 12.513838 10.540648 13.697797 8.758997 8.484326 10.060993 9.822765 14.551638 3.620926 2.405543 3.201593 3.757567 0.000000 7.532563 7.556623 3.950643 10.963852 4.672663 2.097437 5.938648 2.653582 3.351233 1.095782 2.736609 3.894054 2.098780 7.139604 4.735855 11.460529 9.680133 12.624047 7.847119 7.857329 9.107350 9.116095 13.353694 3.710637 2.868704 3.695169 4.177802 1.744260 0.000000 4.675957 6.535136 2.062812 8.956743 2.659440 2.719087 3.907741 2.159029 3.919383 3.544114 1.097066 4.895448 4.614141 5.089353 2.654278 9.344910 7.655843 10.692958 5.428542 6.220176 6.769390 7.419267 11.362931 2.448286 3.059870 4.594836 3.903848 4.238205 3.223380 0.000000 5.478622 5.829682 2.045885 8.926229 2.628647 2.733885 3.881389 2.176412 4.152646 2.800762 1.094568 4.760039 4.068296 5.060541 2.626305 9.434619 7.625565 10.655462 5.732941 5.884114 7.009810 7.133924 11.422477 3.051491 2.537782 4.842895 4.553291 3.246196 2.118077 1.783079 0.000000 8.601764 8.111074 4.615244 12.159968 6.683030 2.758570 6.616984 2.616047 2.199942 3.273883 4.100775 1.093357 4.238490 8.022244 5.980445 12.946357 10.801999 14.264296 8.902433 8.696245 10.267258 10.089009 15.228382 2.632860 2.185055 3.098756 2.547007 2.863941 4.117966 4.742425 4.558355 0.000000 9.707117 9.152459 5.640364 13.260001 7.401051 2.822895 7.759990 3.423486 2.196311 2.658984 4.791510 1.093375 3.098091 9.149702 6.925209 13.983949 11.909022 15.246445 10.027921 9.794424 11.384788 11.179656 16.151498 3.838850 3.104858 2.539132 3.081188 2.122755 3.677781 5.388384 4.918836 1.781211 0.000000 9.902620 9.844918 6.105240 13.760092 8.043715 3.391849 8.196980 3.859827 2.136347 3.890389 5.367611 1.096955 4.264029 9.610017 7.459991 14.482186 12.399123 15.828148 10.390008 10.365699 11.774761 11.753321 16.730079 3.776594 3.750865 2.471943 2.423031 3.650928 4.937350 5.781462 5.810335 1.747862 1.746401 0.000000 9.013906 9.956093 5.868005 13.011202 6.503335 2.657508 7.984364 4.031640 3.125133 2.177140 4.465717 4.117432 1.095529 9.202695 6.700467 13.362320 11.736691 14.574056 9.695466 10.095016 10.978765 11.333109 15.155515 4.736391 4.575989 2.653491 3.919565 3.083267 2.519922 4.432207 4.213230 4.878211 3.935767 4.806084 0.000000 10.023361 10.258044 6.372426 13.850061 7.477105 2.871839 8.568724 4.204416 2.724380 2.187259 5.105519 3.105692 1.094030 9.880780 7.422618 14.353622 12.535444 15.573711 10.557228 10.656476 11.883170 11.971393 16.282610 4.863480 4.405794 2.178320 3.735757 2.497643 3.033876 5.361859 4.933173 4.023745 2.607039 3.650713 1.781209 0.000000 9.752794 9.766254 6.251964 13.235180 6.919443 3.390702 8.280451 4.536050 3.928551 2.149971 4.978481 4.352068 1.095913 9.474957 7.068875 13.682190 11.973652 14.799983 10.154614 10.160318 11.397996 11.403022 15.462119 5.449110 4.694276 3.639211 4.946268 2.527702 2.342421 5.280186 4.444005 5.026337 3.749495 5.128380 1.764020 1.755988 0.000000 5.136753 6.866210 8.681534 2.063141 7.253813 12.127851 6.639163 11.013911 13.270805 12.620201 9.703935 13.842438 13.828824 5.300517 7.411378 1.096045 2.876877 2.158905 4.306771 5.266183 2.939202 4.221715 2.776574 10.971738 11.240586 14.095791 13.053315 12.943371 11.899523 9.552408 9.833819 13.200407 14.315531 14.692143 13.698710 14.712819 14.140576 0.000000 4.746258 6.221745 7.916939 2.095187 6.204550 11.236324 6.002975 10.217367 12.487312 11.568383 8.813301 13.088427 12.714792 4.704076 6.566260 1.097852 2.531572 2.131174 3.823379 4.666721 2.599834 3.730735 2.719298 10.339982 10.443000 13.261869 12.396506 11.908034 10.753321 8.690607 8.770553 12.516248 13.457902 14.011835 12.587221 13.657718 12.923185 1.791404 0.000000 7.320476 7.497262 10.320338 2.637361 8.910855 13.847762 8.178131 12.699976 15.046403 14.162186 11.394546 15.477540 15.403364 6.766941 9.042228 2.152787 3.986659 1.096559 6.143030 6.236672 4.773704 4.893570 2.153812 12.768170 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9.161005 8.497796 5.046280 12.719563 7.137499 2.862683 7.088331 2.920370 2.209806 3.560238 4.447627 1.105827 4.592769 8.495895 6.431921 13.649108 11.343599 15.052111 9.448213 9.201502 10.823547 10.598662 16.152342 2.630196 2.849539 3.112161 2.562390 3.187724 4.330203 4.897749 5.047284 0.000000 10.199721 9.454160 6.017788 13.674097 7.786213 2.904687 8.155988 3.658254 2.215775 2.948657 5.103099 1.105280 3.528550 9.525598 7.306756 14.600695 12.319460 15.982793 10.470917 10.194834 11.818662 11.568679 17.078617 3.818960 3.588994 2.549150 3.114745 2.376214 3.939253 5.561511 5.381974 1.788980 0.000000 10.340732 10.213939 6.439264 14.246181 8.368545 3.510590 8.589768 4.144236 2.196456 4.172149 5.583997 1.106045 4.654692 10.002562 7.803724 15.093473 12.860283 16.530843 10.838837 10.811858 12.232752 12.203502 17.560758 3.838647 4.372597 2.523099 2.498356 3.928509 5.177608 5.778391 6.135110 1.787645 1.785508 0.000000 8.881079 9.574454 5.713989 12.556342 6.155238 2.750938 7.744605 4.030086 3.389257 2.182612 4.258156 4.512503 1.104259 8.849898 6.425646 13.195103 11.298970 14.565382 9.395537 9.722987 10.597705 10.905897 15.432522 4.804714 4.573569 2.916570 4.098107 3.104661 2.531373 4.292487 3.846846 5.217073 4.365980 5.216531 0.000000 10.110988 10.232587 6.458450 13.739342 7.395344 2.877506 8.620889 4.304764 2.877953 2.208380 5.089257 3.490656 1.104947 9.845443 7.419244 14.488777 12.442669 15.862975 10.551433 10.638830 11.816286 11.903565 16.814355 4.925289 4.647957 2.227055 3.841413 2.546144 3.099157 5.283070 4.892138 4.386485 3.073387 4.053926 1.790027 0.000000 9.897329 9.613292 6.363795 13.010913 6.886616 3.470174 8.307004 4.622974 4.118441 2.182457 5.070031 4.715225 1.105531 9.389719 7.083749 13.788823 11.788167 15.083910 10.121604 10.043887 11.280064 11.221204 16.061230 5.525004 4.755249 3.763922 5.090164 2.524003 2.463684 5.446482 4.509336 5.371625 4.157838 5.500223 1.794456 1.781931 0.000000 5.099471 6.774761 8.649941 2.123954 7.254073 12.223082 6.553708 11.057574 13.370753 12.690486 9.756930 14.172420 13.724164 5.208013 7.378638 1.109942 2.762578 2.188745 4.199045 5.094227 2.852883 4.082332 2.808126 11.180252 11.116589 14.110546 13.072901 13.218295 11.854100 9.760704 9.766150 13.603061 14.653595 15.017740 13.371962 14.644034 14.070703 0.000000 5.113413 6.736313 8.441680 2.123476 6.671864 11.806126 6.500732 10.769383 13.062683 12.107146 9.378087 13.948271 13.019083 5.161541 7.068132 1.109795 2.741149 2.189736 4.169960 5.056731 2.826201 4.062242 2.813112 11.059184 10.836913 13.714843 12.873632 12.681948 11.189289 9.402895 9.191959 13.478023 14.335220 14.855485 12.623726 14.002162 13.260819 1.805841 0.000000 7.393028 7.508622 10.404063 2.628868 9.046498 14.005192 8.209032 12.803854 15.219399 14.309972 11.573082 15.897155 15.388283 6.798005 9.135529 2.158014 3.965281 1.105782 6.145758 6.179559 4.791434 4.842339 2.189286 13.004277 12.690224 15.994254 15.026920 14.722045 13.403390 11.743774 11.482197 15.268505 16.275900 16.798786 15.132651 16.351572 15.612044 2.521073 3.092247 0.000000 7.402995 7.480212 10.237428 2.632503 8.596544 13.651574 8.170820 12.562964 14.956632 13.806910 11.263399 15.704245 14.775952 6.766407 8.893532 2.157669 3.954175 1.105676 6.128219 6.153872 4.777450 4.830820 2.189322 12.905009 12.453661 15.654448 14.859141 14.253975 12.832044 11.454929 11.008668 15.162641 15.998137 16.659461 14.488777 15.791467 14.901194 3.091463 2.518879 1.777185 0.000000 3.894008 2.876785 2.320851 6.223700 3.223292 5.946856 1.022203 4.518995 6.933113 6.554776 3.806669 7.356338 7.944432 2.114038 2.060938 7.214565 4.860398 8.575177 3.286320 2.810243 4.515233 4.164028 9.744232 4.533297 4.320834 7.889517 6.758559 6.799951 5.995998 4.323448 4.247894 6.628149 7.829922 8.211358 7.980656 8.659890 8.456642 7.146358 7.261310 8.691588 8.788618 0.000000 2.848246 5.715367 6.548078 2.791366 5.030711 10.000700 4.652956 8.905756 11.148202 10.510529 7.541041 12.043590 11.491860 3.455109 5.252951 2.600951 2.198346 4.120377 2.160443 3.892987 1.091523 3.457650 4.786602 9.056116 9.075706 11.841908 10.846518 11.115760 9.705975 7.468765 7.556369 11.554698 12.542207 12.883843 11.092038 12.395861 11.889448 2.360843 2.354641 4.643999 4.640762 5.413856 0.000000 5.711614 2.915060 6.754503 2.574352 5.936511 10.249871 4.655923 8.985745 11.478234 10.404208 8.010830 11.908609 11.643272 3.476531 5.691011 4.051431 2.175460 4.790261 3.902435 2.180086 3.442622 1.092014 6.290560 9.284279 8.612122 12.333400 11.468887 10.604399 9.518862 8.523399 7.898830 11.212669 12.153603 12.868469 11.633074 12.569506 11.812789 4.524192 4.513376 4.695575 4.691649 4.917958 4.360071 0.000000 7.448819 9.223751 11.203825 4.158603 9.638295 14.696249 9.151762 13.589668 15.864361 15.122678 12.236664 16.727615 16.070300 7.800336 9.898151 2.814275 5.208789 2.204218 6.750160 7.613126 5.389094 6.464143 1.106216 13.736764 13.678698 16.553820 15.558381 15.691944 14.251337 12.179729 12.179358 16.191833 17.200754 17.573241 15.650743 17.018740 16.371633 2.627469 3.188239 2.556720 3.116273 9.770097 4.719214 6.667166 0.000000 7.462422 9.201974 11.051226 4.162223 9.217679 14.360605 9.119997 13.364502 15.614027 14.647398 11.945444 16.546199 15.484194 7.775215 9.676788 2.816078 5.202281 2.204105 6.737129 7.594070 5.379517 6.456973 1.106089 13.645300 13.460858 16.226906 15.398677 15.253563 13.714711 11.903067 11.734156 16.094267 16.939335 17.442310 15.028240 16.480927 15.693693 3.184514 2.635111 3.116124 2.555076 9.859583 4.719484 6.665219 1.788269 0.000000 8.698713 9.722032 12.144851 4.608344 10.477211 15.596932 10.071862 14.513050 16.844363 15.876308 13.160299 17.674848 16.803235 8.672255 10.798952 3.500015 5.885224 2.191997 7.775309 8.261167 6.369396 6.978223 1.103950 14.761566 14.514737 17.522566 16.635101 16.401387 14.937745 13.200668 12.984976 17.143027 18.058309 18.577505 16.420851 17.799121 16.997888 3.817561 3.822662 2.529908 2.531642 10.697769 5.865226 6.947541 1.784194 1.784122 0.000000 0.4900913 0.0631099 0.0596748 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= 262 263 263 264 264 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 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= 18915 NPrTT= 93218 LenC2= 13330 LenP2D= 39681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.92D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 261 261 261 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1877.40392219095 -1877.42178431649 -0.017862125541 -1877.76753344108 -0.345749124589 -1877.60908671187 0.158446729214 -1877.91616118809 -0.307074476222 -1877.93390011772 -0.017738929625 -1877.93536766888 -0.001467551165 -1877.93552585254 -0.000158183657 -1877.93554696666 -0.000021114124 -1877.93562084770 -0.000073881034 -1877.93562340959 -0.000002561897 -1877.93562274078 0.000000668809 -1877.93562382616 -0.000001085372 -1877.93562387857 -0.000000052410 -1877.93562388030 -0.000000001734 -1877.93562388049 -0.000000000188 -1877.93562388044 0.000000000054 -1877.93562388 17 1.872404415616e+03 -8.774028158202e+03 2.847006275128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30191001e-01 -4.34764883e-01 7.75156456e-02 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 17 8 8 8 7 7 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 0.017035612 0.024797290 0.019607830 0.021926654 -0.029508607 -0.014901036 -0.006070850 -0.034490855 0.019888577 -0.012745535 -0.028241835 -0.012394988 -0.012104044 0.036055843 -0.020882520 -0.005238973 0.005373137 0.001319317 0.002978468 -0.019942819 0.002522866 -0.014820697 0.001285148 0.008369239 0.001214974 -0.002610438 0.011413763 -0.004397684 0.021259383 -0.013967181 0.016046752 0.018167813 -0.009552469 0.022164939 -0.011403658 0.011892229 0.007548035 -0.000026075 -0.009804391 0.034193126 0.010435879 -0.001237668 -0.004760059 -0.011554254 0.007486872 -0.017769835 0.016542299 -0.003223132 0.011298516 0.005388498 0.005780015 -0.002174870 -0.009232770 0.000249802 -0.025091212 -0.012737464 -0.011372401 -0.031659851 0.017795045 0.009544691 0.006013822 0.013163731 0.007644222 -0.006698247 -0.015283183 -0.005509889 -0.002594517 0.003540207 -0.000091297 0.003255707 0.001460408 0.005376452 -0.000750199 -0.010637077 -0.005511634 0.002313397 0.003975815 -0.005518349 -0.004538129 0.001376201 0.005189359 0.002808758 -0.013088889 -0.000760012 -0.008294537 0.000650424 -0.000574393 0.001366159 0.005909344 -0.000610816 0.001426063 0.004714581 -0.007133309 -0.006003571 -0.002454735 -0.000091313 0.000274150 -0.001082219 -0.006629045 0.006095243 -0.003289954 0.004275241 -0.002019119 0.004102485 0.003657053 0.006470928 -0.000931833 0.002828663 0.001116598 -0.000102311 -0.007013007 -0.001612426 0.005948950 0.007600089 0.007467005 0.004115568 -0.000544943 -0.003302384 -0.004696257 0.003616780 0.003668432 -0.002517258 -0.005111075 0.004969294 -0.003923912 0.005418041 -0.002204883 0.002827240 0.001140880 -0.002374938 -0.002514687 -0.002064856 -0.002412066 0.004128092 0.005900386 0.003376105 0.006182211 -0.003194473 -0.005390109 0.001075497 -0.003028167 0.036055843 0.011107863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1877.97023805255 -1877.97031850368 -0.000080451133 -1877.97031786707 0.000000636609 -1877.97048330855 -0.000165441475 -1877.97048562991 -0.000002321364 -1877.97048472410 0.000000905807 -1877.97048583004 -0.000001105935 -1877.97048585934 -0.000000029301 -1877.97048585996 -0.000000000622 -1877.97048586016 -0.000000000202 -1877.97048586013 0.000000000033 -1877.97048586 11 1.870691932721e+03 -8.680128077107e+03 2.801374606644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74384 1.22400 0.97494 1.00960 1.09189 0.93045 1.80015 1.79178 1.79537 0.22729 0.22823 0.22812 0.89263 0.78316 0.82680 0.88959 0.75245 0.82963 0.74384 1.22401 0.97473 1.01011 1.08978 0.92876 1.79824 1.78848 1.80067 0.22759 0.22851 0.22786 0.86656 0.74082 0.89268 0.86807 0.69303 0.93634 1.13236 0.85936 0.94652 0.89300 0.96978 1.20099 1.25448 0.17885 0.42306 0.44816 1.13233 0.85934 0.94530 0.90881 1.01022 1.14834 1.27067 0.21623 0.32910 0.44021 1.13253 0.85917 0.97603 0.85059 1.28156 1.05051 1.05031 0.42771 0.27608 0.34112 1.15934 0.83103 0.82491 0.72736 0.91099 1.21368 0.89951 0.08952 0.40222 0.03260 1.15905 0.83124 0.81428 0.73289 0.94273 1.03921 1.16128 0.10823 0.25620 0.42222 1.17432 0.81420 0.73248 0.63562 0.81628 0.88496 0.93614 0.03163 0.15853 0.19693 1.17435 0.81427 0.73360 0.62139 0.84863 0.89089 0.88179 0.13094 0.12960 0.15989 1.17435 0.81426 0.73353 0.61193 0.92454 0.90796 0.79088 0.14046 0.15589 0.05785 1.17447 0.81408 0.75249 0.60737 0.73499 0.87139 0.96253 0.00309 0.11872 0.20334 1.17426 0.81441 0.72584 0.67735 0.90752 0.88057 0.91645 0.20854 0.14594 0.23336 1.17425 0.81436 0.72571 0.68413 0.90086 0.89680 0.91018 0.18878 0.18732 0.21343 1.17426 0.81407 0.75082 0.28547 0.82598 0.90242 0.87368 -0.04668 -0.25498 0.02149 1.17452 0.81431 0.80033 0.13764 0.81732 0.84337 0.80311 0.08879 0.10321 0.13588 1.17444 0.81415 0.74855 0.62142 0.85521 0.77940 0.94277 0.06385 0.09127 0.16971 1.17445 0.81405 0.77701 0.29615 0.77538 0.92402 0.83658 -0.02965 -0.08408 0.12334 1.17427 0.81425 0.72450 0.61867 0.84713 0.89732 0.92320 0.06859 0.13472 0.19213 1.17447 0.81379 0.73902 0.75661 0.90824 0.82061 0.80661 0.08597 0.01207 0.15149 1.17449 0.81384 0.74285 0.72074 0.90789 0.79087 0.83743 0.08483 0.00723 0.18483 1.17426 0.81409 0.74412 0.51808 0.89666 0.91253 0.84565 0.01869 0.19590 0.22528 1.17429 0.81407 0.74613 0.54714 0.89557 0.90629 0.84454 0.09612 0.18831 0.22119 1.17424 0.81441 0.72385 0.68637 0.90236 0.88403 0.91849 0.19949 0.16212 0.21083 0.51546 0.26255 0.51198 0.28444 0.51754 0.26170 0.51673 0.26720 0.51335 0.30052 0.51806 0.27319 0.51321 0.25195 0.51258 0.25667 0.51175 0.26519 0.51164 0.26806 0.50885 0.27441 0.50831 0.26067 0.51261 0.27406 0.50952 0.27786 0.51410 0.27892 0.51385 0.27567 0.51173 0.26783 0.51167 0.26661 0.48448 0.18219 0.51109 0.20957 0.50625 0.21085 0.51014 0.27888 0.51010 0.27754 0.51031 0.25954 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 Cl O O O N N 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 -0.019919 -0.040085 -0.306556 -0.260545 -0.245620 -0.091154 -0.467309 -0.381089 -0.385359 -0.311649 -0.242477 -0.684230 -0.695810 0.653469 0.281522 -0.260761 0.392747 -0.394775 -0.268882 -0.264989 -0.345272 -0.433658 -0.676201 0.221982 0.203581 0.220758 0.216070 0.186126 0.208746 0.234837 0.230754 0.223061 0.220295 0.216743 0.231024 0.213334 0.212616 0.206981 0.210478 0.220437 0.221723 0.333335 0.279336 0.282897 0.210978 0.212362 0.230146 0.00000 -6.58882791e-01 -2.81542988e-01 3.62864910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6747 -0.7156 0.9223 2.0414 -104.7816 -155.6055 -152.4471 -12.7952 0.1844 -0.4730 32.8297 -17.9941 -14.8357 -12.7952 0.1844 -0.4730 -106.8524 -3.6871 12.4883 -22.1870 53.8838 1.4702 13.0886 -1.3690 8.6489 2.8559 -18553.4558 -1842.0561 -1018.2625 -150.5782 -30.9673 267.1262 -121.9434 -126.4940 -130.7375 -3834.5580 -3596.3861 -469.0636 -54.0487 -24.2628 96.8596 0 -1877.9704859 6.439E-9 1.173E-5 24.4081126,-13.3781574,-11.0299552,-9.5129253,0.1371185,-0.3516644 C01 [X(C16H24Cl2N2O3)] -0.6588828 -0.281543 0.3628649 @ 0.000002259 0.000002441 -0.000001629 -0.000008158 0.000013642 0.000010991 0.000039127 0.000016650 -0.000009106 -0.000030034 0.000019829 -0.000014972 0.000000942 0.000011122 -0.000006948 -0.000015319 0.000026391 0.000015969 0.000040488 -0.000009609 -0.000002894 0.000000674 -0.000017821 -0.000006501 0.000030399 -0.000007185 0.000010336 -0.000001480 -0.000011217 -0.000032264 -0.000031556 -0.000023228 0.000010052 0.000002196 0.000001051 0.000011935 0.000007719 -0.000003145 -0.000003289 -0.000025488 0.000007777 -0.000009094 -0.000037592 -0.000023818 0.000004461 0.000013908 -0.000021587 -0.000001303 0.000035671 -0.000007226 0.000020294 -0.000000103 -0.000010024 -0.000006670 -0.000010810 -0.000005512 -0.000002013 0.000018088 -0.000011037 -0.000002350 0.000007255 0.000012537 0.000003428 -0.000014290 0.000002238 -0.000000719 -0.000001473 0.000001872 0.000002451 -0.000002767 0.000018055 -0.000000760 0.000000192 -0.000001352 0.000001524 -0.000003133 -0.000001270 -0.000001263 -0.000003905 -0.000000313 -0.000007253 -0.000002738 0.000002139 0.000005736 0.000007308 -0.000003064 0.000004924 0.000006646 0.000004583 -0.000003626 -0.000006210 0.000000442 0.000003749 0.000000388 0.000004695 0.000000919 -0.000002650 -0.000000195 0.000002494 -0.000002730 0.000004097 -0.000004025 -0.000000240 -0.000004529 -0.000003037 -0.000004520 -0.000005587 -0.000003470 -0.000002649 -0.000002677 0.000002330 0.000002404 0.000006220 0.000001509 -0.000000759 0.000001669 -0.000002465 0.000001140 0.000003480 0.000004214 -0.000000472 -0.000002409 0.000005038 -0.000004794 0.000015326 0.000014141 -0.000005021 -0.000002373 -0.000006055 0.000000399 0.000000262 0.000006497 -0.000002135 -0.000001374 -0.000005797 0.000001724 -0.000001674 -0.000001412 0.000002099 0.000001707 -0.000004071 339.08879999999976 AuxInfo=1/0/N:23,12,13,18,9,10,8,16,11,21,22,17,19,20,14,15,1,2,7,6,5,4,3/E:(2,3)(5,6)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:47ClClOOO1NNCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s9;s10;s7;s3s5s7;s4;s4;s16;s1s14;s2s14;s17s19;s17s20;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s18;s18;s7;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000028059 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H24Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.08879999999976 0 1 AuxInfo=1/0/N:23,12,13,18,9,10,8,16,11,21,22,17,19,20,14,15,1,2,7,6,5,4,3/E:(2,3)(5,6)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:47ClClOOO1NNCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s9;s10;s7;s3s5s7;s4;s4;s16;s1s14;s2s14;s17s19;s17s20;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s18;s18;s7;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12273.inp" -scrdir="/scratch/" chk=000028059-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 000028059 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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| 0.000156 0.000040 0.071953 0.024930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2130.0910456254 294 672 294 96 96 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 0 339.08879999999976 AuxInfo=1/0/N:23,12,13,18,9,10,8,16,11,21,22,17,19,20,14,15,1,2,7,6,5,4,3/E:(2,3)(5,6)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:47ClClOOO1NNCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s9;s10;s7;s3s5s7;s4;s4;s16;s1s14;s2s14;s17s19;s17s20;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s18;s18;s7;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.585001 0.000000 4.357045 4.634171 0.000000 5.243574 5.143728 7.838521 0.000000 3.251001 4.704710 2.359805 6.485597 0.000000 7.599212 7.881877 3.742922 11.405996 5.149492 0.000000 3.114979 3.046496 2.260540 5.675198 2.367421 5.987210 0.000000 6.550010 6.567030 2.425449 10.217128 4.259151 1.481804 4.661259 0.000000 8.605540 9.027303 4.840113 12.644585 6.459808 1.483359 7.093186 2.493047 0.000000 8.349607 8.025198 4.444884 11.685179 5.505500 1.485135 6.539424 2.475161 2.512424 0.000000 5.210494 5.917081 1.489112 8.991333 2.788058 2.466588 3.639201 1.535515 3.700555 3.210748 0.000000 9.584505 9.254346 5.536574 13.321526 7.429288 2.579750 7.701767 3.186938 1.554227 3.175838 4.662493 0.000000 9.318875 9.400667 5.750561 12.779812 6.473844 2.527572 7.826091 3.833065 3.091263 1.539878 4.377427 3.887498 0.000000 2.799630 2.793132 3.624270 4.258218 2.934353 7.304624 1.418112 6.030056 8.462597 7.762877 4.904606 9.103253 8.987804 0.000000 3.314567 4.027712 1.404930 6.557707 1.250771 4.884366 1.393942 3.714659 6.092436 5.403045 2.448361 6.882734 6.588252 2.476892 0.000000 5.421159 6.505078 8.662900 1.479749 7.118903 12.178651 6.573644 11.048682 13.402381 12.518793 9.729783 14.196705 13.525861 5.178383 7.336498 0.000000 4.082792 4.095864 6.453352 1.394883 5.198584 10.050632 4.284141 8.842560 11.268819 10.380750 7.630437 11.944289 11.507654 2.866228 5.187874 2.464845 0.000000 6.949835 7.532405 10.095870 2.420142 8.539669 13.604032 7.979416 12.473757 14.852943 13.877662 11.170506 15.615853 14.878301 6.566493 8.769411 1.529682 3.732437 0.000000 1.812720 4.088396 4.459061 3.742565 3.283112 8.042648 2.493774 6.860357 9.180974 8.580996 5.578550 9.981734 9.682933 1.417617 3.206286 4.301077 2.432688 5.794002 0.000000 4.091828 1.822390 4.604669 3.661757 4.004429 8.191213 2.476514 6.896610 9.382623 8.483563 5.905556 9.873576 9.755566 1.423806 3.570346 4.886948 2.423187 6.079415 2.404283 0.000000 2.758434 4.624223 5.826766 2.487426 4.447969 9.383952 3.789945 8.224756 10.557687 9.844396 6.920386 11.360937 10.907947 2.482695 4.530539 2.894782 1.416603 4.395741 1.407396 2.801871 0.000000 4.620298 2.773535 5.940385 2.377608 5.027049 9.516901 3.775014 8.255369 10.736557 9.764718 7.195203 11.260863 10.983414 2.486230 4.804305 3.738270 1.417981 4.786384 2.810475 1.398540 2.456846 0.000000 7.609645 8.953881 11.139581 3.811695 9.468938 14.585910 9.091982 13.507473 15.816642 14.906290 12.142598 16.671160 15.831372 7.708123 9.794556 2.540489 4.991429 1.544616 6.745930 7.403602 5.346731 6.183856 0.000000 6.564743 6.863395 2.679375 10.471507 4.769590 2.121965 4.812505 1.105267 2.515023 3.383462 2.161596 3.071347 4.640346 6.221007 4.055727 11.276084 9.079150 12.727965 7.005901 7.151628 8.404204 8.523837 13.739182 0.000000 6.939575 6.007251 2.591912 10.093466 4.514896 2.176163 4.603207 1.115002 3.117333 2.630714 2.172404 3.336901 4.152979 5.952787 3.844425 11.048341 8.738253 12.418763 6.967675 6.613838 8.291127 7.989148 13.546832 1.782128 0.000000 9.286248 9.949056 5.707010 13.416593 7.079521 2.109295 7.965656 3.414196 1.105608 2.742853 4.425670 2.185021 2.717357 9.298701 6.868949 14.121287 12.055229 15.573193 9.945173 10.248241 11.301870 11.576465 16.490137 3.551287 4.064431 0.000000 8.184775 9.106286 4.733609 12.502247 6.418117 2.098404 6.929393 2.670407 1.106886 3.426799 3.711966 2.183874 4.019578 8.301262 5.991139 13.193171 11.116082 14.675112 8.920214 9.322103 10.314848 10.668437 15.585694 2.284670 3.486224 1.768188 0.000000 9.036773 8.060073 4.896592 12.094181 6.180492 2.168290 6.921441 2.878930 2.832287 1.119369 3.886709 2.903422 2.185041 8.163600 5.929350 13.025947 10.795306 14.351332 9.115374 8.748030 10.373309 10.050671 15.455811 3.689459 2.635106 3.166013 3.843755 0.000000 7.720745 7.254277 3.963574 10.780435 4.695312 2.098907 5.875200 2.567914 3.428774 1.106281 2.822721 4.135657 2.161025 7.001266 4.710378 11.621367 9.509379 12.947955 7.820812 7.665338 9.024963 8.897460 13.986952 3.641702 2.598164 3.739576 4.193474 1.778101 0.000000 4.925723 6.662343 2.123443 9.222716 2.964344 2.772345 4.045024 2.190382 3.791921 3.742028 1.103661 4.988849 4.644293 5.228772 2.832877 9.812451 7.872251 11.293235 5.646816 6.396644 6.988235 7.622099 12.151129 2.481916 3.097215 4.386509 3.562819 4.575587 3.494799 0.000000 5.472163 5.913429 2.124004 8.877795 2.545739 2.733977 3.917799 2.206770 4.162404 2.965771 1.104290 5.144947 4.003846 5.016979 2.609449 9.621228 7.568171 11.015237 5.684224 5.908433 6.930539 7.128076 11.992834 3.101196 2.588479 4.722647 4.395302 3.713878 2.251043 1.791807 0.000000 9.161005 8.497796 5.046279 12.719562 7.137498 2.862682 7.088331 2.920370 2.209806 3.560238 4.447626 1.105828 4.592769 8.495895 6.431921 13.649108 11.343599 15.052110 9.448213 9.201502 10.823546 10.598661 16.152342 2.630196 2.849539 3.112160 2.562390 3.187724 4.330203 4.897749 5.047283 0.000000 10.199721 9.454160 6.017788 13.674097 7.786213 2.904687 8.155989 3.658255 2.215776 2.948657 5.103098 1.105280 3.528550 9.525599 7.306757 14.600696 12.319461 15.982793 10.470918 10.194835 11.818663 11.568679 17.078617 3.818961 3.588993 2.549151 3.114745 2.376214 3.939253 5.561512 5.381975 1.788980 0.000000 10.340732 10.213939 6.439264 14.246181 8.368544 3.510590 8.589768 4.144235 2.196456 4.172149 5.583996 1.106045 4.654692 10.002561 7.803724 15.093473 12.860283 16.530842 10.838837 10.811858 12.232752 12.203502 17.560758 3.838647 4.372597 2.523099 2.498355 3.928509 5.177608 5.778391 6.135110 1.787645 1.785509 0.000000 8.881079 9.574454 5.713989 12.556341 6.155238 2.750939 7.744605 4.030086 3.389257 2.182612 4.258156 4.512503 1.104259 8.849898 6.425646 13.195103 11.298970 14.565382 9.395537 9.722987 10.597705 10.905896 15.432522 4.804713 4.573568 2.916571 4.098107 3.104661 2.531373 4.292486 3.846845 5.217073 4.365980 5.216532 0.000000 10.110988 10.232587 6.458450 13.739342 7.395343 2.877507 8.620889 4.304764 2.877953 2.208380 5.089256 3.490656 1.104947 9.845443 7.419244 14.488777 12.442668 15.862975 10.551433 10.638830 11.816286 11.903565 16.814354 4.925288 4.647957 2.227055 3.841413 2.546144 3.099157 5.283070 4.892138 4.386485 3.073387 4.053926 1.790027 0.000000 9.897330 9.613292 6.363794 13.010913 6.886616 3.470174 8.307004 4.622973 4.118441 2.182457 5.070030 4.715224 1.105531 9.389719 7.083750 13.788824 11.788168 15.083911 10.121605 10.043887 11.280065 11.221204 16.061230 5.525004 4.755248 3.763922 5.090163 2.524002 2.463684 5.446482 4.509337 5.371624 4.157837 5.500222 1.794455 1.781930 0.000000 5.099471 6.774762 8.649941 2.123954 7.254073 12.223082 6.553709 11.057574 13.370753 12.690485 9.756931 14.172421 13.724164 5.208013 7.378638 1.109942 2.762578 2.188745 4.199044 5.094227 2.852883 4.082332 2.808126 11.180252 11.116590 14.110546 13.072902 13.218295 11.854101 9.760705 9.766150 13.603061 14.653596 15.017740 13.371962 14.644034 14.070704 0.000000 5.113413 6.736313 8.441680 2.123476 6.671864 11.806126 6.500732 10.769383 13.062682 12.107145 9.378088 13.948271 13.019083 5.161540 7.068132 1.109795 2.741149 2.189736 4.169959 5.056731 2.826201 4.062242 2.813112 11.059183 10.836913 13.714843 12.873633 12.681948 11.189290 9.402895 9.191959 13.478023 14.335221 14.855485 12.623726 14.002162 13.260819 1.805840 0.000000 7.393028 7.508622 10.404063 2.628868 9.046498 14.005191 8.209031 12.803853 15.219398 14.309971 11.573082 15.897155 15.388283 6.798005 9.135528 2.158014 3.965280 1.105782 6.145758 6.179558 4.791433 4.842338 2.189286 13.004276 12.690223 15.994254 15.026920 14.722045 13.403390 11.743774 11.482196 15.268504 16.275900 16.798785 15.132650 16.351572 15.612044 2.521073 3.092247 0.000000 7.402995 7.480212 10.237429 2.632503 8.596544 13.651574 8.170820 12.562964 14.956632 13.806910 11.263399 15.704245 14.775952 6.766407 8.893532 2.157669 3.954175 1.105676 6.128219 6.153871 4.777450 4.830821 2.189322 12.905009 12.453661 15.654448 14.859141 14.253975 12.832044 11.454929 11.008668 15.162641 15.998138 16.659461 14.488776 15.791467 14.901195 3.091463 2.518879 1.777186 0.000000 3.894008 2.876784 2.320852 6.223699 3.223292 5.946856 1.022203 4.518995 6.933113 6.554776 3.806670 7.356339 7.944433 2.114038 2.060938 7.214565 4.860398 8.575177 3.286320 2.810243 4.515233 4.164027 9.744231 4.533298 4.320835 7.889518 6.758560 6.799952 5.995999 4.323449 4.247895 6.628149 7.829923 8.211358 7.980656 8.659890 8.456642 7.146358 7.261309 8.691588 8.788617 0.000000 2.848246 5.715367 6.548078 2.791366 5.030711 10.000699 4.652956 8.905756 11.148201 10.510528 7.541042 12.043591 11.491859 3.455109 5.252951 2.600952 2.198346 4.120377 2.160443 3.892986 1.091523 3.457650 4.786602 9.056115 9.075706 11.841908 10.846518 11.115760 9.705976 7.468765 7.556369 11.554697 12.542207 12.883843 11.092038 12.395861 11.889449 2.360844 2.354641 4.643999 4.640762 5.413855 0.000000 5.711614 2.915061 6.754503 2.574351 5.936512 10.249871 4.655923 8.985745 11.478234 10.404208 8.010830 11.908610 11.643272 3.476531 5.691011 4.051431 2.175460 4.790261 3.902435 2.180086 3.442622 1.092015 6.290559 9.284279 8.612123 12.333401 11.468888 10.604400 9.518863 8.523399 7.898830 11.212669 12.153603 12.868469 11.633074 12.569506 11.812790 4.524192 4.513376 4.695575 4.691649 4.917958 4.360071 0.000000 7.448819 9.223752 11.203826 4.158604 9.638296 14.696249 9.151763 13.589668 15.864361 15.122678 12.236664 16.727615 16.070300 7.800337 9.898151 2.814275 5.208789 2.204218 6.750160 7.613125 5.389094 6.464143 1.106216 13.736764 13.678699 16.553821 15.558382 15.691945 14.251337 12.179730 12.179358 16.191833 17.200755 17.573241 15.650743 17.018740 16.371633 2.627469 3.188239 2.556720 3.116274 9.770097 4.719214 6.667166 0.000000 7.462423 9.201975 11.051227 4.162223 9.217680 14.360605 9.119997 13.364502 15.614028 14.647398 11.945445 16.546200 15.484194 7.775216 9.676789 2.816078 5.202281 2.204105 6.737129 7.594069 5.379518 6.456973 1.106088 13.645301 13.460858 16.226906 15.398678 15.253563 13.714711 11.903068 11.734156 16.094267 16.939336 17.442310 15.028240 16.480927 15.693694 3.184514 2.635112 3.116123 2.555076 9.859583 4.719485 6.665219 1.788270 0.000000 8.698713 9.722032 12.144851 4.608344 10.477211 15.596931 10.071863 14.513050 16.844363 15.876308 13.160300 17.674848 16.803235 8.672255 10.798952 3.500015 5.885224 2.191997 7.775309 8.261167 6.369396 6.978223 1.103950 14.761566 14.514737 17.522566 16.635101 16.401387 14.937746 13.200668 12.984976 17.143026 18.058309 18.577505 16.420851 17.799121 16.997888 3.817561 3.822662 2.529909 2.531642 10.697769 5.865227 6.947540 1.784194 1.784121 0.000000 C16H24Cl2N2O3 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 0 339.08879999999976 AuxInfo=1/0/N:23,12,13,18,9,10,8,16,11,21,22,17,19,20,14,15,1,2,7,6,5,4,3/E:(2,3)(5,6)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:47ClClOOO1NNCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s3s8;s9;s10;s7;s3s5s7;s4;s4;s16;s1s14;s2s14;s17s19;s17s20;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s18;s18;s7;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4900913 0.0631099 0.0596748 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= 18915 NPrTT= 93218 LenC2= 13330 LenP2D= 39681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.92D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 261 261 261 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1877.47908267714 -1877.00027224307 0.478810434069 -1877.61867584143 -0.618403598361 -1877.93057853725 -0.311902695817 -1877.93746905254 -0.006890515293 -1877.96802849352 -0.030559440981 -1877.97033789576 -0.002309402239 -1877.97038443588 -0.000046540116 -1877.97045667390 -0.000072238025 -1877.97037311645 0.000083557451 -1877.97037478032 -0.000001663872 -1877.97037440504 0.000000375282 -1877.97037614084 -0.000001735794 -1877.97037621034 -0.000000069509 -1877.97037621172 -0.000000001374 -1877.97037621203 -0.000000000313 -1877.97037621209 -0.000000000063 -1877.97037621207 0.000000000029 -1877.97037621 18 1.870692368899e+03 -8.680128831340e+03 2.801375040603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 939523328 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= 580000000 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= 1.90D-14 1.00D-09 XBig12= 4.17D+02 1.21D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.52D+02 2.67D+00. 141 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 7.72D-01 9.98D-02. 141 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 7.32D-04 2.26D-03. 83 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.15D-07 2.94D-05. 12 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.08D-11 2.70D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.26D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.477 6.043 211.509 -15.527 5.281 155.115 451.605 2.216 399.940 -37.136 12.168 260.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4489.500S 2017-04-29T22:39:31.000+02:00 -100.71679 -100.70852 -18.80654 -18.79491 -18.74361 -14.04087 -13.98420 -10.04422 -9.98866 -9.98415 -9.98304 -9.97453 -9.96550 -9.94322 -9.92912 -9.92710 -9.92000 -9.91666 -9.91638 -9.90935 -9.89908 -9.88198 -9.88049 -9.19571 -9.18746 -7.02158 -7.01357 -7.00775 -7.00728 -6.99938 -6.99886 -1.00375 -0.98418 -0.92388 -0.87722 -0.83266 -0.81719 -0.79927 -0.76046 -0.72878 -0.70225 -0.68224 -0.68169 -0.68126 -0.64341 -0.63153 -0.58639 -0.57021 -0.56864 -0.55437 -0.54214 -0.53132 -0.50812 -0.49828 -0.48960 -0.46972 -0.46072 -0.44791 -0.43677 -0.42299 -0.41738 -0.41464 -0.40180 -0.39911 -0.39075 -0.38938 -0.38781 -0.38369 -0.37439 -0.36893 -0.36532 -0.35852 -0.35166 -0.34679 -0.33352 -0.33015 -0.32616 -0.32333 -0.32170 -0.31959 -0.31031 -0.30492 -0.30156 -0.30112 -0.29739 -0.29343 -0.28575 -0.28418 -0.27141 -0.26613 -0.24444 -0.24248 -0.22892 -0.22526 -0.20226 -0.15681 -0.05979 -0.05246 -0.04494 -0.00296 0.00303 0.03843 0.05050 0.07079 0.07479 0.08151 0.08773 0.09067 0.09385 0.09795 0.10839 0.10928 0.12198 0.12497 0.12639 0.13226 0.13835 0.14329 0.14396 0.15126 0.15592 0.16020 0.16494 0.16523 0.16834 0.17045 0.17435 0.17765 0.18211 0.18656 0.18934 0.19160 0.19502 0.20796 0.20921 0.20931 0.21292 0.21737 0.23342 0.23640 0.24183 0.24777 0.25161 0.25217 0.26028 0.26529 0.26860 0.27178 0.27395 0.27784 0.28939 0.29346 0.29850 0.30735 0.31137 0.31293 0.31810 0.32157 0.32570 0.33014 0.33542 0.34234 0.34816 0.35454 0.35945 0.36181 0.37462 0.38128 0.38563 0.38846 0.39056 0.39731 0.40886 0.41252 0.41789 0.42227 0.42825 0.43311 0.44411 0.45312 0.45867 0.46942 0.47178 0.49127 0.49692 0.50637 0.51137 0.51853 0.52082 0.53543 0.55129 0.56815 0.57458 0.57774 0.60595 0.62360 0.64999 0.65243 0.67573 0.68068 0.69422 0.72209 0.73309 0.74117 0.74946 0.76569 0.77914 0.78960 0.81107 0.81692 0.81912 0.83835 0.84890 0.86135 0.87003 0.87884 0.88923 0.89127 0.90765 0.92234 0.92599 0.93247 0.94158 0.94835 0.95987 0.96520 0.97864 0.98741 1.00666 1.02797 1.03423 1.04213 1.04279 1.06271 1.06820 1.07285 1.08033 1.08522 1.09421 1.09624 1.10169 1.11050 1.12021 1.12749 1.14944 1.15821 1.17004 1.17996 1.19345 1.20842 1.23330 1.28014 1.29038 1.30205 1.34325 1.36873 1.39952 1.41182 1.47585 1.49911 1.68337 1.71780 1.79666 5.86756 5.88548 5.89561 5.90386 5.91425 5.93534 8.80061 8.87219 22.25334 22.39123 22.48174 22.48560 22.51771 22.53501 22.55341 22.55912 22.58254 22.62693 22.63719 22.64336 22.64375 22.64931 22.68017 22.76704 31.50389 31.53114 41.51474 41.54383 41.55559 217.70158 217.78331 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 Cl O O O N N 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 -0.019910 -0.040046 -0.306578 -0.260522 -0.245674 -0.091089 -0.467315 -0.381075 -0.385430 -0.311560 -0.242566 -0.684149 -0.695767 0.653438 0.281617 -0.260849 0.392711 -0.394746 -0.268949 -0.265045 -0.345156 -0.433555 -0.676228 0.221965 0.203579 0.220754 0.216071 0.186124 0.208709 0.234852 0.230757 0.223061 0.220263 0.216728 0.231003 0.213310 0.212599 0.206993 0.210509 0.220433 0.221719 0.333346 0.279295 0.282862 0.210982 0.212371 0.230159 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 Cl O O O N N C C C C C C C C C C C C C C C C -0.019910 -0.040046 -0.306578 -0.260522 -0.245674 -0.091089 -0.133969 0.044469 0.051395 0.083272 0.223043 -0.024097 -0.038855 0.653438 0.281617 0.156653 0.392711 0.047406 -0.268949 -0.265045 -0.065861 -0.150693 -0.022717 0.00000 -6.45627528e-01 1.73459087e-01 -4.45079938e-01 3.25477438e+02 6.04251460e+00 2.11508786e+02 -1.55271819e+01 5.28098038e+00 1.55114852e+02 -30.8116 -7.4381 -4.6807 -1.3518 -0.0021 -0.0015 -0.0007 13.8768 18.0416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.0066 13.4747 18.0298 33.1263 41.9148 50.5251 55.9450 61.6601 75.0824 80.6728 89.4265 100.9973 125.2845 135.6329 142.9641 161.3649 175.3058 192.5428 203.0144 210.3107 212.0723 216.0695 230.8944 261.8790 275.9953 280.9465 285.3829 306.5163 343.8368 366.9124 369.2264 401.4868 431.6280 467.5691 487.1835 510.4470 511.2151 529.7850 561.7650 585.9377 604.9082 668.8734 703.9787 711.2665 746.2323 760.4229 769.9752 771.5724 789.8905 801.1328 816.6780 840.4575 859.8402 886.0261 895.2473 898.8587 910.0807 917.8777 973.5023 992.2657 996.0677 1038.4405 1051.4324 1053.7101 1063.8332 1067.7090 1085.6777 1091.6842 1113.8982 1136.7119 1142.7028 1157.8003 1168.0797 1185.4097 1204.0311 1214.4793 1232.6918 1232.8889 1270.0296 1287.6544 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