Gaussian 09 GINC-KIMIK2070 CBGUSER 000212751 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.1006999999998 0 1 AuxInfo=1/0/N:9,10,11,12,20,18,19,21,22,16,17,15,6,7,13,14,8,1,2,5,4,3/E:(1,2,3,4)(8,9)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,12.3,15.3,16.3,17.3,22.1/rA:48ClClO1NNCCC3CCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s6;s6;s7;s7;s8;s5;s13s14;s5;s5;s13;s14;s18s19;s1s16;s2s17;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25667.inp" -scrdir="/scratch/" chk=000212751.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212751 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 35 35 16 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 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 0 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 21 22 8 6 7 8 14 16 17 9 10 23 11 12 24 13 25 26 27 28 29 30 31 32 33 34 35 36 15 18 15 19 37 21 38 39 22 40 41 20 42 20 43 44 45 46 47 48 1.7937 1.7912 1.223 1.4971 1.5048 1.3964 1.4108 1.4846 1.4804 1.5341 1.5344 1.1255 1.5325 1.5325 1.1233 1.5104 1.0956 1.0967 1.0955 1.0963 1.0961 1.0957 1.0938 1.103 1.0936 1.0939 1.0937 1.1031 1.3929 1.3985 1.4169 1.4173 1.0875 1.5297 1.1169 1.1176 1.5306 1.1189 1.1181 1.3981 1.0864 1.3931 1.0859 1.0909 1.1078 1.1057 1.1086 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 6 6 7 14 14 16 4 4 4 9 9 10 4 4 4 11 11 12 3 3 4 6 6 6 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 15 5 5 15 13 13 14 5 5 5 21 21 38 5 5 5 22 22 40 13 13 20 14 14 20 18 18 19 1 1 1 16 16 45 2 2 2 17 17 47 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 8 8 16 17 17 9 10 23 10 23 23 11 12 24 12 24 24 4 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 18 18 15 19 19 14 37 37 21 38 39 38 39 39 22 40 41 40 41 41 20 42 42 20 43 43 19 44 44 16 45 46 45 46 46 17 47 48 47 48 48 117.6491 122.5261 119.7907 120.1899 120.3639 115.4814 110.3541 110.4259 108.3947 111.5325 108.1831 107.8373 110.1915 110.325 107.1923 111.4721 108.7857 108.7532 121.7038 120.7214 117.5739 112.4629 111.1864 110.9149 107.0892 107.3375 107.6097 111.2911 112.4521 110.7774 107.1214 107.7004 107.2624 111.2143 110.8127 111.84 107.255 108.2431 107.2727 111.8681 111.2407 110.8856 108.2242 107.1866 107.2247 118.802 119.5158 121.6331 120.2881 120.8175 118.7755 119.6594 119.3377 120.9944 110.0303 110.6048 111.0928 110.3218 109.5517 105.1414 114.1756 108.4014 108.4285 110.8881 109.3407 105.1944 118.6518 120.633 120.7103 120.17 120.7973 119.0311 121.1082 119.5124 119.3792 109.78 107.2034 107.2008 112.0841 111.5009 108.8626 110.4579 107.2981 107.002 112.2944 111.3845 108.1702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 11 11 11 24 24 24 3 3 4 4 8 8 18 18 8 8 15 15 5 5 19 19 5 5 15 15 5 5 5 38 38 38 39 39 39 5 5 5 40 40 40 41 41 41 13 13 42 42 14 14 43 43 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 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 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 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 9 10 23 9 10 23 11 12 24 11 12 24 3 13 3 13 15 19 15 19 21 38 39 21 38 39 22 40 41 22 40 41 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 18 15 18 14 37 14 37 20 42 20 42 13 37 13 37 20 43 20 43 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 19 44 19 44 18 44 18 44 -65.1464 58.626 176.5509 112.7233 -123.5043 -5.5794 -119.1063 117.3802 -0.8803 62.9633 -60.5502 -178.8107 179.4924 -0.1745 -2.682 177.6512 15.7379 -168.2742 172.3282 -11.6838 -97.7139 140.1466 23.78 104.604 -17.5356 -133.9022 -71.1571 164.7023 50.9989 86.4833 -37.6573 -151.3607 64.0937 -55.992 -175.6931 -59.0364 -179.1221 61.1768 -177.4741 62.4402 -57.2609 53.5424 -66.6508 173.3354 176.6316 56.4384 -63.5754 -64.7241 175.0827 55.069 177.525 -63.2692 56.3711 -59.6313 59.5744 179.2147 60.2831 179.4888 -60.8709 -55.9896 -177.1573 63.6098 -178.7568 60.0754 -59.1574 61.3097 -59.8581 -179.0909 -82.1162 95.3788 97.5541 -84.9509 177.3147 -1.6342 -0.125 -179.0739 -177.5876 1.6143 -0.1658 179.0361 176.5307 -4.5382 0.4616 179.3927 -176.5626 2.9705 -0.515 179.0181 -78.7258 40.2938 162.6256 43.5813 162.6009 -75.0673 158.8652 -82.1152 40.2166 -86.028 33.7047 155.2055 36.7697 156.5025 -81.9968 152.3172 -87.95 33.5507 0.1127 179.9532 -179.0886 0.7519 0.2302 -179.6104 -179.3111 0.8482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 18528 NPrTT= 90638 LenC2= 15743 LenP2D= 48014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.58D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00297 0.00314 0.00333 0.00336 0.00375 0.00427 0.00609 0.00664 0.00747 0.00907 0.00998 0.01257 0.01757 0.01784 0.01904 0.01944 0.02019 0.02083 0.02125 0.02135 0.02146 0.02318 0.02597 0.03689 0.04044 0.04074 0.04512 0.04737 0.04940 0.05012 0.05066 0.05299 0.05391 0.05404 0.05416 0.05440 0.05540 0.05562 0.05583 0.05619 0.05646 0.05652 0.05699 0.05731 0.05974 0.06112 0.09603 0.09686 0.12933 0.13312 0.15149 0.15382 0.15586 0.15959 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16020 0.16031 0.16034 0.16057 0.16074 0.16122 0.16211 0.17757 0.18578 0.18667 0.19379 0.20556 0.21571 0.21981 0.22120 0.22328 0.23420 0.23439 0.23553 0.23925 0.24905 0.25045 0.25170 0.25535 0.26698 0.28742 0.28978 0.29026 0.29142 0.29223 0.29508 0.30185 0.30787 0.31005 0.31277 0.31454 0.31732 0.31913 0.31981 0.32145 0.32771 0.32891 0.32980 0.33000 0.33074 0.33343 0.33508 0.34076 0.34087 0.34123 0.34178 0.34195 0.34226 0.34337 0.34369 0.34387 0.34411 0.34544 0.34691 0.34908 0.35219 0.35291 0.35676 0.37172 0.40710 0.41385 0.44033 0.44526 0.45182 0.45889 0.47190 0.48517 0.58285 0.85032 RFO step: Lambda=-4.72684721D-07. 1 2 3 0.00274377 0.00000524 0.00000000 0.00000153 0.00000042 0.00000042 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 A86 A87 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 3.58512 3.58061 2.41691 2.83178 2.84288 2.63194 2.66175 2.77747 2.77514 2.92373 2.92799 2.08280 2.92655 2.92226 2.09053 2.86758 2.08904 2.08673 2.08853 2.08666 2.08832 2.08883 2.09039 2.08006 2.08712 2.08825 2.08937 2.08128 2.66777 2.67997 2.69830 2.70620 2.06537 2.90212 2.08313 2.09610 2.90387 2.08367 2.09723 2.66644 2.06797 2.66162 2.06647 2.07122 2.07663 2.08095 2.07707 2.08153 2.04378 2.15432 2.07603 2.11252 2.11317 2.05749 1.95519 1.94871 1.85316 1.94582 1.88467 1.87064 1.96961 1.94374 1.83146 1.95655 1.87899 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0.00013 0.00026 3.58519 3.58056 2.41697 2.83175 2.84284 2.63184 2.66176 2.77754 2.77516 2.92372 2.92793 2.08279 2.92647 2.92229 2.09042 2.86769 2.08904 2.08679 2.08857 2.08672 2.08839 2.08884 2.09040 2.08012 2.08719 2.08827 2.08939 2.08134 2.66782 2.68009 2.69827 2.70621 2.06540 2.90212 2.08308 2.09605 2.90388 2.08362 2.09726 2.66653 2.06796 2.66166 2.06650 2.07123 2.07662 2.08096 2.07705 2.08155 2.04364 2.15452 2.07592 2.11236 2.11334 2.05749 1.95508 1.94851 1.85306 1.94612 1.88477 1.87064 1.96931 1.94373 1.83148 1.95671 1.87892 1.87555 2.12814 2.06682 2.08818 1.95265 1.93915 1.91794 1.88487 1.87690 1.89010 1.93560 1.95607 1.91170 1.89125 1.88935 1.87778 1.91201 1.92344 1.93998 1.90165 1.88767 1.89834 1.93465 1.91442 1.92907 1.88959 1.89908 1.89616 2.03344 2.14770 2.09671 2.11613 2.12138 2.04565 2.12551 2.03726 2.11974 2.00152 1.89542 1.92292 1.91094 1.88010 1.84671 2.00420 1.89570 1.92103 1.90993 1.88113 1.84531 2.07197 2.10775 2.10269 2.10692 2.11119 2.06498 2.11931 2.08870 2.07514 1.93319 1.83224 1.83524 1.97128 1.94688 1.93685 1.93312 1.83222 1.83498 1.97129 1.94658 1.93749 -1.15559 1.04112 3.07413 2.13237 -1.95410 0.07890 -1.86674 2.19803 0.17404 1.13534 -1.08308 -3.10706 2.87821 -0.27389 -0.11446 3.01662 0.00021 -3.13354 -3.13910 0.01034 -1.36462 2.77492 0.75976 1.77476 -0.36889 -2.38405 -1.38061 2.75818 0.74558 1.76320 -0.38119 -2.39380 1.14403 -0.96410 -3.05557 -1.05399 3.12107 1.02960 -3.10473 1.07033 -1.02114 0.98449 -1.13168 3.06877 -3.09705 1.06997 -1.01278 -1.03780 3.12922 1.04648 3.03867 -1.15241 0.95355 -1.03299 1.05911 -3.11812 1.02618 3.11828 -1.05895 -0.96064 -3.04635 1.14648 3.09729 1.01158 -1.07877 1.03612 -1.04959 -3.13995 -0.77167 2.25908 2.38006 -0.87237 3.05969 -0.04279 0.02550 -3.07698 -3.03985 0.05965 -0.01296 3.08654 3.13301 -0.04953 -0.01610 3.08455 3.12883 0.00184 -0.00521 -3.13221 -1.18025 0.86932 3.06509 0.95501 3.00458 -1.08283 2.95538 -1.27824 0.91753 -1.19397 0.85555 3.05193 0.94277 2.99229 -1.09451 2.94151 -1.29216 0.90423 -0.00822 3.12355 -3.10784 0.02392 0.01745 -3.11439 -3.13837 0.01298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000030 0.009955 0.002745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.519534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 21 22 8 6 7 8 14 16 17 9 10 23 11 12 24 13 25 26 27 28 29 30 31 32 33 34 35 36 15 18 15 19 37 21 38 39 22 40 41 20 42 20 43 44 45 46 47 48 1.8972 1.8948 1.279 1.4985 1.5044 1.3928 1.4085 1.4698 1.4685 1.5472 1.5494 1.1022 1.5487 1.5464 1.1063 1.5175 1.1055 1.1042 1.1052 1.1042 1.1051 1.1054 1.1062 1.1007 1.1045 1.1051 1.1056 1.1014 1.4117 1.4182 1.4279 1.4321 1.0929 1.5357 1.1023 1.1092 1.5367 1.1026 1.1098 1.411 1.0943 1.4085 1.0935 1.096 1.0989 1.1012 1.0991 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A86 A87 6 6 7 14 14 16 4 4 4 9 9 10 4 4 4 11 11 12 3 3 4 6 6 6 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 15 5 5 15 13 13 14 5 5 5 21 21 38 5 5 5 22 22 40 13 13 20 14 14 20 18 18 19 1 1 1 16 16 45 2 2 2 17 17 47 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 8 8 16 17 17 9 10 23 10 23 23 11 12 24 12 24 24 4 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 18 18 15 19 19 14 37 37 21 38 39 38 39 39 22 40 41 40 41 41 20 42 42 20 43 43 19 44 44 16 45 46 45 46 46 17 47 48 47 48 48 117.0997 123.4334 118.9478 121.0388 121.0758 117.8852 112.024 111.6526 106.1782 111.4873 107.9839 107.1796 112.8504 111.3679 104.9349 112.1021 107.6581 107.4491 121.9492 118.4088 119.6361 111.8701 111.1123 109.8908 107.9965 107.5355 108.2966 110.9116 112.065 109.53 108.3649 108.2488 107.5902 109.5473 110.1982 111.164 108.9561 108.1496 108.7715 110.848 109.6818 110.5324 108.2621 108.8104 108.6445 116.5082 123.0525 120.132 121.2499 121.5453 117.2032 121.7851 116.7243 121.4527 114.6826 108.6085 110.1741 109.4828 107.7178 105.8071 114.8188 108.6246 110.0649 109.4348 107.7826 105.7295 118.7149 120.7675 120.4735 120.7166 120.9644 118.3137 121.4302 119.6711 118.8964 110.7625 104.9756 105.1482 112.9535 111.5472 110.9745 110.7556 104.9733 105.1312 112.939 111.5429 111.0191 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 11 11 11 24 24 24 3 3 4 4 8 8 18 18 8 8 15 15 5 5 19 19 5 5 15 15 5 5 5 38 38 38 39 39 39 5 5 5 40 40 40 41 41 41 13 13 42 42 14 14 43 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 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 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 17 18 18 18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 9 10 23 9 10 23 11 12 24 11 12 24 3 13 3 13 15 19 15 19 21 38 39 21 38 39 22 40 41 22 40 41 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 18 15 18 14 37 14 37 20 42 20 42 13 37 13 37 20 43 20 43 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 19 44 19 44 18 44 18 -66.1498 59.7038 176.1955 122.218 -111.9285 4.5632 -107.0733 125.8194 9.868 64.9492 -62.1582 -178.1095 165.0164 -15.8781 -6.4699 172.6356 0.0369 -179.5014 -179.7988 0.6629 -78.1454 159.0312 43.5686 101.6954 -21.128 -136.5907 -79.0762 158.0555 42.7365 101.0831 -21.7851 -137.1042 65.5763 -55.2112 -175.051 -60.3674 178.8451 59.0053 -177.8526 61.3599 -58.4799 56.438 -64.8152 175.8589 -177.4137 61.3331 -57.9928 -59.4436 179.3032 59.9772 174.1268 -66.0108 54.6603 -59.1555 60.7069 -178.622 58.8087 178.6711 -60.6578 -55.0074 -174.5021 65.7272 177.479 57.9843 -61.7864 59.3905 -60.1041 -179.8748 -44.2958 129.3332 136.5671 -49.8039 175.3092 -2.4845 1.4828 -176.3109 -174.1657 3.4283 -0.7587 176.8354 179.5068 -2.8033 -0.9356 176.7543 179.2571 0.107 -0.2991 -179.4492 -67.6031 49.8278 175.6428 54.7481 172.179 -62.0059 169.3531 -73.2159 52.5991 -68.4696 48.9445 174.8045 53.9626 171.3767 -62.7633 168.4861 -74.0999 51.7601 -0.468 178.9762 -178.0693 1.3749 1.0051 -178.4432 -179.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.1006999999998 AuxInfo=1/0/N:9,10,11,12,20,18,19,21,22,16,17,15,6,7,13,14,8,1,2,5,4,3/E:(1,2,3,4)(8,9)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,12.3,15.3,16.3,17.3,22.1/rA:48ClClO1NNCCC3CCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s6;s6;s7;s7;s8;s5;s13s14;s5;s5;s13;s14;s18s19;s1s16;s2s17;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.877075 0.000000 7.843351 7.844131 0.000000 7.544722 8.735904 2.289270 0.000000 3.297123 3.458394 5.540908 5.725968 0.000000 7.171173 8.920719 3.659442 1.497073 5.626018 0.000000 8.699019 9.991196 2.799910 1.504808 7.095125 2.568371 0.000000 7.200187 7.671785 1.223040 1.396387 4.951853 2.537553 2.510444 0.000000 8.485302 10.095804 4.556565 2.488456 6.818027 1.534117 3.111480 3.535521 0.000000 6.863553 9.402479 4.613284 2.489801 6.048765 1.534434 3.050657 3.615281 2.536922 0.000000 8.510938 9.881394 2.963713 2.491013 7.215613 3.623241 1.532545 3.064691 4.499157 3.669242 0.000000 9.937759 10.671919 2.966427 2.492979 7.974910 3.611021 1.532476 3.046138 3.671852 4.418995 2.533094 0.000000 6.332005 6.528129 2.380030 2.486718 3.719253 2.901504 3.882727 1.510397 3.888457 4.041263 4.469622 4.427456 0.000000 4.501270 4.409545 4.471930 4.651003 1.410830 4.616856 6.078804 3.806036 5.698742 5.333143 6.404067 6.816978 2.429246 0.000000 5.018485 5.387974 3.180981 3.378775 2.452439 3.613398 4.740594 2.499769 4.846663 4.348894 4.994928 5.530192 1.392945 1.416906 0.000000 2.722929 3.498303 5.597919 5.928024 1.484643 6.004552 7.121220 5.183314 7.378368 6.168565 6.926370 8.119110 4.283815 2.510218 2.893060 0.000000 3.555106 2.732708 6.855388 7.085959 1.480433 6.891919 8.496321 6.283194 7.958304 7.351254 8.678973 9.309904 4.937036 2.508724 3.805917 2.507392 0.000000 7.107899 6.871515 3.286684 3.293358 4.237340 3.432809 4.654708 2.513606 3.924736 4.796396 5.528217 4.891801 1.398458 2.827845 2.437073 5.153380 5.154222 0.000000 5.538708 4.900677 5.012074 5.122512 2.459232 4.958625 6.596896 4.298341 5.711334 5.920546 7.185629 7.124613 2.788637 1.417267 2.439184 3.808071 2.897017 2.430648 0.000000 6.748913 6.140081 4.526136 4.564437 3.728030 4.452529 5.988392 3.790545 4.915093 5.682012 6.806025 6.287170 2.405312 2.435933 2.799720 4.942655 4.289422 1.398147 1.393069 0.000000 1.793713 4.774837 6.112723 5.951889 2.469773 5.798870 7.058957 5.543324 7.218673 5.590266 6.805216 8.268098 4.829372 3.377975 3.508674 1.529669 3.437812 5.804890 4.667806 5.718758 0.000000 4.813281 1.791210 7.149343 7.797780 2.527926 7.819454 9.173147 6.785449 8.839233 8.454083 9.326118 9.803518 5.448659 3.207570 4.450763 3.325192 1.530605 5.530865 3.331857 4.596763 4.593839 0.000000 6.399677 8.023627 3.828316 2.138051 4.682326 1.125460 3.502074 2.607623 2.167431 2.163130 4.422186 4.451307 2.337068 3.662898 2.880427 5.241491 5.869692 2.760410 3.932513 3.544751 5.122489 6.830228 0.000000 9.016489 10.743868 3.883493 2.127298 7.673388 2.544227 1.123262 3.409429 2.791677 2.665305 2.172354 2.171869 4.612200 6.698207 5.425556 7.725832 9.059813 5.291517 7.180357 6.566576 7.476063 9.865782 3.641690 0.000000 9.297504 11.015273 4.880566 2.805606 7.755298 2.199628 2.858166 4.031109 1.095631 2.811630 4.271358 3.299367 4.693251 6.652047 5.680364 8.197627 8.954824 4.828347 6.738680 5.918032 7.976142 9.825605 3.104802 2.245188 0.000000 8.901723 9.986551 4.373688 2.723707 6.862291 2.184599 3.429635 3.435938 1.096733 3.495748 4.897265 3.583892 3.680809 5.613084 4.836787 7.557238 7.926167 3.390450 5.412307 4.404409 7.610387 8.654441 2.526523 3.372893 1.763362 0.000000 8.476053 10.370938 5.531236 3.444467 7.015663 2.180273 4.129429 4.433567 1.095516 2.805024 5.443423 4.752309 4.522955 5.982820 5.329454 7.669897 8.045764 4.429852 5.898363 5.176265 7.396395 9.032364 2.487770 3.678040 1.765200 1.769168 0.000000 6.083826 8.773302 4.456927 2.708401 5.517485 2.185861 3.301613 3.564848 3.495440 1.096296 3.478159 4.785691 3.959319 4.983347 3.958836 5.411869 6.879479 4.961392 5.809024 5.790921 4.738394 7.993981 2.538220 3.159252 3.808385 4.342826 3.823350 0.000000 7.794302 10.377318 4.965178 2.827757 7.075272 2.200166 2.815343 4.127953 2.791990 1.096141 3.383919 4.163552 4.842329 6.342618 5.263851 7.103262 8.409276 5.595673 6.931392 6.598460 6.493719 9.481067 3.101082 2.096213 2.621308 3.805068 3.141134 1.763786 0.000000 6.743525 9.632817 5.569244 3.442888 6.203001 2.178936 4.091448 4.487603 2.822376 1.095665 4.757541 5.383684 4.638347 5.588257 4.833315 6.428819 7.383831 5.226871 6.078190 5.911752 5.711206 8.604231 2.466484 3.599103 3.200225 3.825869 2.647844 1.769960 1.764879 0.000000 9.471006 10.897616 3.854705 3.450097 8.292844 4.501969 2.181313 4.084079 5.177925 4.422047 1.093762 2.792801 5.528268 7.495613 6.084647 7.947781 9.759888 6.529349 8.265303 7.839024 7.779567 10.392970 5.396738 2.517909 4.742362 5.592382 6.114105 4.299055 3.901308 5.473462 0.000000 8.404080 9.282835 2.319408 2.778540 6.893810 4.128103 2.183278 2.814530 5.095302 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1.792714 0.000000 10.219243 10.336293 3.581978 2.749359 8.139120 3.660244 2.197450 3.355260 3.445203 4.730085 3.528217 1.105053 4.461840 6.892798 5.713514 8.437938 9.375678 4.632784 6.980298 5.987722 8.660278 9.766576 4.383023 2.495911 3.145449 3.124677 4.520905 5.276905 4.566159 5.560005 3.805096 3.843941 4.375704 0.000000 10.747057 11.184216 3.939706 3.469249 8.998281 4.537822 2.182995 4.105850 4.597587 5.147288 2.795729 1.105648 5.508374 7.892160 6.563137 9.021323 10.349099 6.024391 8.240119 7.416714 9.086486 10.825211 5.425076 2.483354 4.038033 4.612780 5.651972 5.535380 4.675089 6.102157 2.576755 3.154106 3.805767 1.791462 0.000000 9.502481 9.457745 2.417026 2.827181 7.477004 4.219034 2.190672 2.850750 4.613129 5.127127 2.837331 1.101366 4.179882 6.416277 5.119758 7.513005 8.813457 4.821163 6.832900 6.144690 7.776594 9.185691 4.817342 3.079294 4.473579 4.418742 5.715481 5.313710 5.017203 6.136186 3.184489 2.648630 3.851671 1.794159 1.792782 0.000000 4.578135 5.385909 2.623770 3.807144 2.742875 4.484211 4.870387 2.609059 5.821088 5.070017 4.880323 5.517004 2.138973 2.204993 1.092948 2.581389 4.206283 3.418486 3.449677 3.895682 2.872687 5.021513 3.997226 5.738080 6.508238 5.829855 6.435917 4.467209 5.805855 5.770567 5.938749 4.297287 4.839797 5.906017 6.466878 5.022727 0.000000 2.955379 2.956423 6.062359 7.402600 2.099859 7.866361 8.481019 6.200738 9.175703 8.285730 8.316877 9.066429 5.352737 3.375481 3.945556 1.102346 2.557031 6.159386 4.559475 5.809027 2.168620 3.295294 7.145647 9.338835 9.984023 9.128937 9.601020 7.524402 9.125995 8.761893 9.324205 7.607896 8.150152 9.431080 9.992428 8.437729 3.621894 0.000000 3.798527 3.812857 4.340076 5.873507 2.124867 6.543642 6.848741 4.618294 7.867437 7.044823 6.673674 7.366998 4.006967 2.714540 2.669904 1.109211 3.343607 5.044310 4.098857 5.057515 2.150736 4.018102 5.969378 7.766348 8.584067 7.815822 8.431952 6.327406 7.792291 7.676460 7.663954 5.918096 6.618336 7.787933 8.267432 6.706692 2.081467 1.763990 0.000000 2.960638 2.946775 7.257425 8.117909 2.099209 8.232468 9.423621 7.037690 9.370116 8.720752 9.538325 10.066017 5.815174 3.372909 4.550442 2.559117 1.102630 6.161816 3.951702 5.354220 3.300350 2.169027 7.300961 10.143933 10.328590 9.262401 9.576575 8.089798 9.710281 8.951406 10.616048 9.005331 9.305455 10.224925 11.088839 9.569949 4.736966 2.250595 3.546132 0.000000 3.807961 3.796468 6.969015 7.432372 2.122876 7.337419 8.856398 6.482664 8.284821 7.966611 9.235053 9.486499 5.069549 2.707814 4.089767 3.345675 1.109807 5.049308 2.670372 4.010840 4.024406 2.152832 6.311290 9.467040 9.314942 8.103853 8.380462 7.519723 9.016530 8.075881 10.337549 8.854170 9.027067 9.475934 10.560496 9.113622 4.662987 3.545545 4.204075 1.763788 0.000000 7.784003 7.796504 3.875025 2.987214 5.378156 2.912620 4.256107 2.825904 3.011928 4.402061 5.488096 4.481061 2.190110 3.969724 3.447558 6.261265 6.266342 1.094321 3.448486 2.180523 6.670353 6.673604 2.416473 4.601753 3.924749 2.329520 3.516524 4.792329 5.116496 4.766954 6.387161 5.579692 5.735268 3.982711 5.544546 4.548975 4.318612 7.235871 6.052318 7.241404 6.064148 0.000000 5.392727 4.572142 6.074327 6.310314 2.744200 6.204043 7.763941 5.432371 6.879596 7.158786 8.450690 8.201255 3.920088 2.204096 3.447092 4.208696 2.585210 3.433029 1.093529 2.154210 5.034830 2.863471 5.185558 8.327848 7.927883 6.495303 7.012426 6.974389 8.179913 7.296509 9.528188 8.165021 8.413803 7.996718 9.304787 7.887273 4.381860 4.735658 4.657594 3.629043 2.096073 4.327861 0.000000 7.244080 6.658467 5.656152 5.248205 4.638636 4.961929 6.647331 4.746074 5.140642 6.206695 7.711546 6.919526 3.430081 3.453278 3.900693 5.943381 4.948925 2.173344 2.162648 1.096041 6.590192 5.145713 4.063976 7.020879 6.177814 4.531731 5.237751 6.404369 7.128671 6.296257 8.698243 7.660081 7.814091 6.439077 8.002937 6.824556 4.991174 6.709732 6.081554 5.997004 4.478617 2.508678 2.456797 0.000000 2.425756 5.720283 4.800578 5.364957 2.776749 5.533378 6.443095 4.564906 6.990854 5.553060 6.190430 7.451685 3.977145 3.051637 2.863563 2.209612 3.904645 4.988561 4.282899 5.093735 1.098907 5.240290 4.902630 7.097689 7.735018 7.261785 7.314515 4.667631 6.394076 5.960332 7.228081 5.770436 5.722926 7.890849 8.333324 7.137575 2.431676 3.102508 2.611784 3.937051 4.219762 5.943669 4.889124 6.099867 0.000000 2.429755 5.482613 5.625154 6.689970 3.476055 7.098897 7.565705 5.760791 8.592610 7.068739 7.042823 8.459249 5.354203 4.228485 4.105718 2.193928 4.421238 6.479317 5.589931 6.556780 1.101192 5.577374 6.576459 8.330604 9.254977 8.840368 9.008192 6.104189 7.782317 7.572990 7.983835 6.419066 6.627059 9.032145 9.254564 7.985241 3.368303 2.540846 2.457417 4.108550 5.051888 7.458711 6.080756 7.581793 1.812883 0.000000 5.715598 2.423726 6.645441 7.630978 2.773619 7.923589 8.931163 6.451251 8.717208 8.910169 9.426113 9.139804 5.121713 3.063157 4.282614 3.892687 2.210435 5.017391 2.892309 4.013509 5.232773 1.099139 7.028129 9.702368 9.676382 8.252295 9.048753 8.583722 9.853352 9.244832 10.468637 8.878727 9.521329 9.050945 10.204168 8.554486 4.863492 3.922957 4.201166 3.102407 2.619860 5.944928 2.420227 4.398136 5.545107 6.071494 0.000000 5.490087 2.427563 8.176354 9.083294 3.476702 9.233511 10.430860 7.945818 10.088075 10.056822 10.830119 10.778338 6.576501 4.231868 5.586379 4.422978 2.194925 6.494091 4.114905 5.372183 5.582673 1.101499 8.262584 11.166086 11.093237 9.711931 10.297994 9.640177 11.058801 10.277903 11.899298 10.288568 10.797405 10.726131 11.846163 10.222041 6.068880 4.110916 5.049675 2.546113 2.454570 7.456395 3.351447 5.660228 6.083693 6.400432 1.813811 0.000000 0.3612078 0.1062825 0.0998028 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 90638 LenC2= 15565 LenP2D= 47285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.35D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1766.47559911427 -1766.49387491451 -0.018275800239 -1766.73974701240 -0.245872097896 -1765.58743790530 1.152309107098 -1766.81872014683 -1.231282241526 -1766.92476010749 -0.106039960658 -1766.93389127798 -0.009131170493 -1766.93463873704 -0.000747459060 -1766.93476693738 -0.000128200343 -1766.93478548990 -0.000018552515 -1766.93479289513 -0.000007405236 -1766.93479708436 -0.000004189225 -1766.93479436846 0.000002715903 -1766.93479807764 -0.000003709182 -1766.93479825828 -0.000000180642 -1766.93479826302 -0.000000004739 -1766.93479826354 -0.000000000514 -1766.93479826354 -0.000000000006 -1766.93479826354 0.000000000003 -1766.93479826 19 1.760801650308e+03 -8.444152972566e+03 2.772486629489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. -4.17811207e-01 -9.88937735e-01 1.04358376e+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 48 17 17 8 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 1 1 0.026924550 -0.024651710 0.005921858 0.018515199 0.008138180 -0.033305868 -0.008348781 0.057003776 -0.044783214 0.005070220 -0.006633964 0.007674926 0.013066407 0.009543794 -0.010351600 0.006831813 0.002576549 0.000367998 0.002146589 -0.002630629 0.003046201 0.002254337 -0.050189060 0.035462814 0.000335999 0.001562483 0.005094564 0.002492143 -0.003600862 -0.002004598 0.003263634 0.004321069 -0.007239612 0.000391529 0.009306833 -0.000190889 -0.014287703 -0.002636966 -0.005009061 0.010964488 -0.011674131 -0.006726502 0.004704943 0.000585714 -0.001241046 -0.004169922 0.004556363 0.000267272 -0.005531747 -0.014036785 0.009381599 -0.003445102 0.003706705 0.005982206 0.005294077 -0.000750198 0.001011951 -0.000730286 0.004964221 0.010028376 -0.028998887 0.012852587 -0.011988122 -0.010827025 0.004647900 0.031280977 -0.012667833 0.002208242 -0.006019858 0.007094229 0.008593911 -0.002322224 -0.005832919 -0.001484124 -0.003330479 0.002102412 0.004791138 0.002123520 0.001870291 -0.005371872 0.003634750 0.004329113 0.000737581 -0.004124623 -0.005952206 -0.000693687 -0.000464809 0.001558148 -0.004164301 0.004706313 -0.008070120 -0.001290272 -0.001961507 -0.000485058 0.000198264 0.002233975 0.002570198 -0.007550062 -0.000936180 -0.001240984 -0.001646699 0.007527165 -0.007516969 -0.002091836 -0.003047104 0.000885028 -0.001766119 -0.000861848 -0.001980864 -0.002228413 -0.002315305 -0.006858690 -0.002829679 0.005288079 0.004016735 -0.003557503 0.004397221 -0.005465453 0.007883191 0.003604113 0.000616265 0.002292093 -0.006253544 -0.004764787 0.001809304 0.002365728 0.003842765 0.000525416 0.002510169 0.000867194 0.001267778 0.003265011 0.002947744 0.003936519 -0.002457223 0.001271457 0.000308374 0.000846078 0.001877858 -0.005280775 0.000607954 -0.000930027 -0.001558339 -0.001695601 0.057003776 0.011012060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1766.95715928428 -1766.95720194787 -0.000042663589 -1766.95720227584 -0.000000327966 -1766.95744152446 -0.000239248621 -1766.95744416283 -0.000002638376 -1766.95744170575 0.000002457080 -1766.95744512239 -0.000003416642 -1766.95744530812 -0.000000185724 -1766.95744530947 -0.000000001355 -1766.95744530963 -0.000000000160 -1766.95744530966 -0.000000000029 -1766.95744530975 -0.000000000085 -1766.95744531 12 1.759964423383e+03 -8.384037581603e+03 2.743067782699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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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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 H 1S 2S 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 48 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|48 H 1S|2S 0.74383 1.22405 0.97389 1.01245 1.08049 0.92750 1.79244 1.79383 1.80120 0.22860 0.22847 0.22789 0.78691 0.80458 0.89862 0.77682 0.82141 0.94878 0.74383 1.22404 0.97392 1.01241 1.08127 0.92733 1.80165 1.79852 1.78726 0.22785 0.22812 0.22888 0.90436 0.86408 0.72233 0.96071 0.91153 0.66603 1.13250 0.85920 0.96721 0.88102 1.29273 1.05795 1.02819 0.45083 0.35621 0.27044 1.15926 0.83099 0.81800 0.74407 0.95812 1.05265 1.04379 0.07129 0.26139 0.23526 1.15907 0.83120 0.80483 0.72423 0.93516 1.22286 0.94155 0.03722 0.43174 0.05662 1.17439 0.81413 0.73425 0.56335 0.95143 0.81063 0.81557 0.15859 0.01574 0.04184 1.17441 0.81415 0.73600 0.54279 0.78674 0.90559 0.87778 0.07982 0.03775 0.03307 1.17451 0.81390 0.78419 0.30121 0.87427 0.78104 0.83801 0.07000 0.13987 0.09263 1.17425 0.81431 0.72582 0.68858 0.90213 0.92128 0.88326 0.18613 0.22128 0.15691 1.17425 0.81429 0.72555 0.69314 0.92006 0.86822 0.91801 0.22098 0.14033 0.20923 1.17424 0.81429 0.72341 0.70623 0.92972 0.91794 0.86392 0.21627 0.22433 0.13771 1.17423 0.81429 0.72369 0.70689 0.92290 0.86289 0.92615 0.21508 0.13258 0.23210 1.17436 0.81381 0.75259 0.46563 0.90384 0.78047 0.91480 -0.09828 0.19486 -0.19753 1.17440 0.81404 0.76520 0.31470 0.86596 0.79254 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0.51905 0.25605 0.51672 0.26064 0.51088 0.19609 0.50942 0.22529 0.51015 0.20028 0.50961 0.22909 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 48 Cl Cl O 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 H H -0.071754 -0.064132 -0.296287 -0.174822 -0.144490 -0.079936 0.011899 0.130391 -0.673966 -0.684067 -0.708042 -0.710800 0.295456 0.473309 -0.552651 -0.420343 -0.415959 -0.387615 -0.378015 -0.254593 -0.556186 -0.555855 0.253079 0.186375 0.210991 0.221190 0.218226 0.226898 0.213354 0.217347 0.204852 0.271905 0.218430 0.211855 0.207114 0.270180 0.258082 0.273573 0.248149 0.273730 0.233305 0.243097 0.224896 0.222641 0.293031 0.265286 0.289569 0.261300 0.00000 -5.40576453e-01 -9.08167363e-01 1.29389137e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3740 -2.3083 3.2887 4.2464 -139.2928 -161.5010 -140.9709 6.3264 4.3052 5.2596 7.9621 -14.2461 6.2840 6.3264 4.3052 5.2596 -274.1546 64.3246 102.3037 -117.5368 4.1806 101.1608 -47.6145 17.6556 55.0105 4.7152 -10931.4748 -2211.1802 -1909.6863 -297.3313 872.5259 -182.4267 -197.8908 442.5334 -126.4159 -2424.3919 -2140.1024 -700.5799 -30.7734 224.9151 -46.0120 0 -1766.9574453 4.081E-9 3.244E-5 5.9196326,-10.5916374,4.6720047,4.7035186,3.2007792,3.9103719 C01 [X(C17H26Cl2N2O1)] -0.5405765 -0.9081674 1.2938914 @ -0.000007664 0.000007582 -0.000009391 -0.000010553 -0.000018778 0.000030385 -0.000041898 -0.000084272 -0.000050589 0.000031017 -0.000086536 -0.000044193 0.000017520 -0.000053990 0.000017825 -0.000009692 -0.000068604 0.000026570 -0.000050437 0.000009821 0.000015040 -0.000094096 0.000196122 0.000082800 -0.000020405 -0.000005203 -0.000058923 -0.000001404 0.000079184 0.000000562 0.000002973 0.000021551 0.000056302 0.000012449 -0.000014922 0.000012336 0.000030652 -0.000015592 -0.000020693 -0.000016685 0.000034536 -0.000003737 0.000052160 -0.000044094 -0.000008822 -0.000041634 -0.000022992 -0.000034644 0.000018089 0.000019020 -0.000006106 0.000004566 0.000012489 0.000067085 0.000009911 -0.000008445 -0.000020416 -0.000005109 -0.000008119 0.000032837 0.000035417 -0.000006308 0.000008380 0.000006389 0.000022449 -0.000096211 0.000014732 -0.000013989 -0.000027251 0.000028866 -0.000000168 0.000006908 -0.000014267 0.000013168 -0.000008107 -0.000004625 0.000017162 0.000006965 0.000007341 -0.000020999 0.000019178 0.000013452 0.000017930 -0.000017747 -0.000033094 -0.000022403 -0.000019387 0.000002043 -0.000002969 0.000010595 -0.000014382 0.000010001 -0.000001268 0.000018273 0.000011316 -0.000020837 0.000016890 -0.000032199 0.000012891 0.000004238 0.000008533 0.000022828 -0.000011985 0.000008990 -0.000007704 0.000013315 0.000023748 -0.000003952 0.000003606 0.000013478 -0.000024399 -0.000007775 0.000015451 0.000025051 0.000001273 -0.000007395 -0.000003868 -0.000017553 0.000010683 0.000000291 -0.000001564 0.000000321 0.000002181 0.000043526 -0.000002235 -0.000003651 0.000016433 -0.000014491 -0.000005271 0.000004814 -0.000001916 0.000005743 -0.000003650 0.000013675 -0.000003935 -0.000016567 0.000015121 -0.000004385 0.000018430 -0.000007326 0.000017833 -0.000003333 -0.000018385 0.000024899 319.1006999999998 AuxInfo=1/0/N:9,10,11,12,20,18,19,21,22,16,17,15,6,7,13,14,8,1,2,5,4,3/E:(1,2,3,4)(8,9)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,12.3,15.3,16.3,17.3,22.1/rA:48ClClO1NNCCC3CCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s6;s6;s7;s7;s8;s5;s13s14;s5;s5;s13;s14;s18s19;s1s16;s2s17;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000212751 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.1006999999998 0 1 AuxInfo=1/0/N:9,10,11,12,20,18,19,21,22,16,17,15,6,7,13,14,8,1,2,5,4,3/E:(1,2,3,4)(8,9)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,12.3,15.3,16.3,17.3,22.1/rA:48ClClO1NNCCC3CCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s6;s6;s7;s7;s8;s5;s13s14;s5;s5;s13;s14;s18s19;s1s16;s2s17;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26592.inp" -scrdir="/scratch/" chk=000212751-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 000212751 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 35 35 16 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 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 0 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 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 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| 0.000235 0.000070 0.087036 0.024764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.789255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.0479425173 288 656 288 92 92 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 48 48 48 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 0 319.1006999999998 AuxInfo=1/0/N:9,10,11,12,20,18,19,21,22,16,17,15,6,7,13,14,8,1,2,5,4,3/E:(1,2,3,4)(8,9)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,12.3,15.3,16.3,17.3,22.1/rA:48ClClO1NNCCC3CCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s6;s6;s7;s7;s8;s5;s13s14;s5;s5;s13;s14;s18s19;s1s16;s2s17;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456437 0.000000 7.127377 7.369208 0.000000 7.690739 8.836849 2.336832 0.000000 3.330015 3.340753 5.186316 6.093056 0.000000 7.673995 9.352919 3.707520 1.498515 6.353228 0.000000 8.840023 9.978829 2.810471 1.504387 7.380332 2.561762 0.000000 6.877877 7.522918 1.278976 1.392761 4.959465 2.546595 2.496241 0.000000 9.044853 10.379697 4.759772 2.525490 7.511908 1.547170 3.152306 3.644951 0.000000 7.627616 10.152860 4.544304 2.521842 6.979509 1.549428 3.084556 3.567474 2.559423 0.000000 8.597715 10.134965 3.006786 2.543811 7.565095 3.565018 1.548663 3.126801 4.473708 3.536633 0.000000 9.841749 10.201314 3.037127 2.519873 7.971533 3.696891 1.546391 3.072140 3.874240 4.528044 2.567458 0.000000 6.031042 6.451124 2.405237 2.516474 3.768644 2.990668 3.893687 1.517461 4.018304 4.103354 4.574801 4.427707 0.000000 4.288913 4.316598 4.271394 4.913864 1.408536 5.136182 6.274558 3.830715 6.195984 5.946878 6.674824 6.828194 2.480995 0.000000 4.798429 5.286393 2.902207 3.650599 2.471747 4.116915 4.930374 2.491568 5.310335 4.924890 5.261962 5.527190 1.411721 1.427877 0.000000 2.832561 3.568981 5.114856 6.327555 1.469772 6.767169 7.436114 5.160529 8.090654 7.192219 7.319839 8.080424 4.318829 2.505812 2.907375 0.000000 3.566882 2.831107 6.587464 7.390449 1.468540 7.510819 8.736594 6.299530 8.558358 8.153761 8.997463 9.298034 4.986145 2.505191 3.820378 2.517109 0.000000 6.757302 6.795933 3.574954 3.146317 4.284470 3.183172 4.555548 2.580966 3.725177 4.518606 5.554316 4.925119 1.418180 2.875952 2.452396 5.193700 5.200472 0.000000 5.266033 4.833553 5.008066 5.237966 2.478985 5.219719 6.682414 4.339363 5.976926 6.213411 7.362585 7.139111 2.827176 1.432061 2.441145 3.827507 2.916045 2.459155 0.000000 6.411304 6.068062 4.720963 4.515687 3.762553 4.389433 5.952358 3.850841 4.869455 5.591903 6.881976 6.314805 2.434144 2.468833 2.804877 4.974351 4.324495 1.411021 1.408470 0.000000 1.897165 4.991455 5.376538 6.259674 2.530589 6.538290 7.309341 5.315171 7.977045 6.630572 7.005615 8.205938 4.663742 3.280602 3.370098 1.535737 3.492101 5.652961 4.581645 5.598147 0.000000 4.992316 1.894775 7.110662 8.123102 2.532273 8.373616 9.433188 6.939708 9.289087 9.209667 9.793036 9.769311 5.622854 3.291196 4.582872 3.489275 1.536663 5.674918 3.391013 4.688596 4.766241 0.000000 6.893508 8.552479 3.839262 2.093010 5.494759 1.102168 3.456534 2.576579 2.159050 2.150423 4.362083 4.481407 2.417448 4.263100 3.443544 6.059235 6.560361 2.441940 4.243031 3.467737 5.886688 7.449815 0.000000 9.446385 10.878045 3.873842 2.084422 8.140509 2.494775 1.106260 3.361732 2.707363 2.764439 2.159058 2.154316 4.596618 6.989919 5.710213 8.268177 9.451912 5.053921 7.273643 6.433976 8.038580 10.207215 3.562038 0.000000 9.881270 11.257127 5.092197 2.856333 8.421851 2.211340 2.918256 4.148132 1.105470 2.837555 4.226580 3.547169 4.823298 7.124277 6.121829 8.892547 9.535099 4.675735 6.994232 5.894165 8.731975 10.259014 3.096368 2.162806 0.000000 9.286142 10.027795 4.683403 2.764473 7.379440 2.200879 3.477547 3.606786 1.104250 3.524488 4.942757 3.799723 3.825038 6.000142 5.202480 8.076404 8.365802 3.261475 5.623431 4.380804 8.170878 8.928974 2.519350 3.253949 1.787661 0.000000 9.193103 10.817677 5.706254 3.473094 7.855237 2.186035 4.170464 4.520391 1.105203 2.796300 5.381600 4.970473 4.648329 6.566402 5.848993 8.523678 8.785732 4.185869 6.213277 5.108608 8.328608 9.579994 2.482592 3.626480 1.783191 1.790841 0.000000 6.754507 9.611705 4.309347 2.765447 6.410091 2.200307 3.388789 3.474454 3.522058 1.104216 3.427637 4.896925 3.969152 5.538812 4.498684 6.451481 7.627514 4.660394 6.029690 5.651909 5.745513 8.772553 2.493430 3.352003 3.861140 4.373767 3.798909 0.000000 8.534410 11.031320 4.872765 2.848237 7.922398 2.215494 2.835490 4.070156 2.848555 1.105094 3.154976 4.275352 4.892624 6.893583 5.768705 8.037073 9.151774 5.355501 7.203584 6.528873 7.454452 10.178476 3.091762 2.235526 2.680849 3.866087 3.185670 1.791495 0.000000 7.809265 10.609618 5.529241 3.468366 7.356190 2.183495 4.113737 4.459960 2.783266 1.105363 4.625070 5.491729 4.727437 6.340165 5.507820 7.683200 8.401593 4.912037 6.450339 5.809956 7.055290 9.513042 2.476713 3.660130 3.155548 3.795403 2.563611 1.790403 1.783640 0.000000 9.620755 11.133134 3.926992 3.485477 8.644932 4.423513 2.183660 4.151592 5.104740 4.287597 1.106187 2.803753 5.630713 7.763878 6.345867 8.352542 10.084189 6.550840 8.437426 7.907286 8.021543 10.853209 5.321131 2.478254 4.636398 5.587630 6.006315 4.278466 3.661656 5.320835 0.000000 8.172480 9.392225 2.379438 2.852932 7.037672 4.106075 2.187935 2.916916 5.146803 4.252145 1.100721 2.823907 4.348554 6.257449 4.831833 6.669071 8.495851 5.489999 7.083576 6.753469 6.461457 9.221532 4.710996 3.079387 5.047835 5.466731 6.093012 3.957457 4.074139 5.354475 1.796190 0.000000 8.067172 10.205268 3.523152 2.782073 7.431217 3.430222 2.203007 3.428076 4.520973 2.962875 1.104456 3.530050 4.694949 6.615792 5.253249 7.139132 8.844672 5.708361 7.351460 6.960830 6.606670 9.789415 4.168810 2.513955 4.355787 5.178164 5.267733 2.646207 2.594096 4.002330 1.790143 1.792713 0.000000 10.219243 10.336293 3.581978 2.749359 8.139121 3.660244 2.197450 3.355260 3.445203 4.730086 3.528218 1.105052 4.461841 6.892798 5.713514 8.437937 9.375678 4.632784 6.980298 5.987722 8.660277 9.766576 4.383023 2.495911 3.145449 3.124677 4.520905 5.276905 4.566159 5.560005 3.805097 3.843941 4.375704 0.000000 10.747058 11.184216 3.939706 3.469249 8.998282 4.537823 2.182995 4.105851 4.597587 5.147288 2.795729 1.105649 5.508375 7.892160 6.563137 9.021323 10.349100 6.024392 8.240119 7.416715 9.086486 10.825212 5.425076 2.483353 4.038033 4.612781 5.651972 5.535380 4.675089 6.102156 2.576755 3.154106 3.805767 1.791462 0.000000 9.502482 9.457746 2.417026 2.827181 7.477005 4.219034 2.190672 2.850750 4.613129 5.127128 2.837331 1.101365 4.179882 6.416277 5.119759 7.513005 8.813457 4.821164 6.832901 6.144691 7.776594 9.185691 4.817343 3.079294 4.473578 4.418743 5.715481 5.313710 5.017204 6.136186 3.184490 2.648631 3.851671 1.794158 1.792782 0.000000 4.578136 5.385910 2.623769 3.807144 2.742875 4.484210 4.870386 2.609059 5.821087 5.070017 4.880323 5.517003 2.138972 2.204993 1.092948 2.581390 4.206283 3.418485 3.449677 3.895682 2.872687 5.021514 3.997226 5.738079 6.508237 5.829855 6.435916 4.467209 5.805855 5.770567 5.938750 4.297287 4.839796 5.906016 6.466878 5.022727 0.000000 2.955378 2.956424 6.062359 7.402600 2.099859 7.866361 8.481018 6.200739 9.175703 8.285730 8.316877 9.066429 5.352737 3.375481 3.945555 1.102346 2.557031 6.159385 4.559475 5.809027 2.168620 3.295295 7.145647 9.338834 9.984022 9.128938 9.601019 7.524402 9.125995 8.761892 9.324205 7.607896 8.150152 9.431079 9.992428 8.437729 3.621894 0.000000 3.798526 3.812857 4.340076 5.873508 2.124867 6.543642 6.848741 4.618295 7.867437 7.044824 6.673675 7.366998 4.006967 2.714540 2.669904 1.109210 3.343606 5.044310 4.098856 5.057515 2.150735 4.018102 5.969378 7.766348 8.584067 7.815823 8.431952 6.327407 7.792292 7.676459 7.663955 5.918097 6.618336 7.787933 8.267433 6.706692 2.081468 1.763989 0.000000 2.960638 2.946775 7.257425 8.117909 2.099208 8.232468 9.423620 7.037690 9.370117 8.720752 9.538325 10.066017 5.815174 3.372909 4.550442 2.559117 1.102630 6.161816 3.951701 5.354221 3.300350 2.169027 7.300962 10.143933 10.328589 9.262402 9.576575 8.089798 9.710281 8.951406 10.616048 9.005331 9.305455 10.224925 11.088839 9.569949 4.736967 2.250595 3.546131 0.000000 3.807961 3.796468 6.969015 7.432373 2.122876 7.337419 8.856397 6.482665 8.284822 7.966612 9.235054 9.486500 5.069549 2.707814 4.089767 3.345675 1.109808 5.049307 2.670371 4.010840 4.024406 2.152833 6.311291 9.467040 9.314942 8.103854 8.380463 7.519723 9.016530 8.075881 10.337550 8.854171 9.027067 9.475935 10.560496 9.113623 4.662988 3.545545 4.204074 1.763789 0.000000 7.784003 7.796504 3.875025 2.987214 5.378156 2.912620 4.256107 2.825904 3.011928 4.402061 5.488096 4.481061 2.190110 3.969724 3.447558 6.261265 6.266342 1.094321 3.448487 2.180522 6.670353 6.673604 2.416474 4.601753 3.924749 2.329521 3.516524 4.792329 5.116497 4.766954 6.387162 5.579693 5.735267 3.982712 5.544547 4.548975 4.318612 7.235871 6.052318 7.241404 6.064148 0.000000 5.392727 4.572142 6.074327 6.310314 2.744200 6.204042 7.763940 5.432371 6.879597 7.158786 8.450690 8.201255 3.920087 2.204096 3.447092 4.208696 2.585210 3.433029 1.093529 2.154211 5.034830 2.863471 5.185558 8.327848 7.927883 6.495304 7.012426 6.974389 8.179914 7.296509 9.528188 8.165022 8.413802 7.996718 9.304787 7.887273 4.381860 4.735658 4.657593 3.629042 2.096072 4.327861 0.000000 7.244081 6.658467 5.656152 5.248205 4.638637 4.961929 6.647330 4.746074 5.140642 6.206695 7.711546 6.919526 3.430081 3.453279 3.900693 5.943382 4.948926 2.173344 2.162649 1.096041 6.590193 5.145713 4.063976 7.020879 6.177814 4.531731 5.237751 6.404370 7.128672 6.296257 8.698244 7.660082 7.814091 6.439077 8.002938 6.824556 4.991174 6.709733 6.081554 5.997005 4.478618 2.508678 2.456798 0.000000 2.425757 5.720283 4.800577 5.364957 2.776749 5.533377 6.443095 4.564905 6.990853 5.553060 6.190429 7.451684 3.977144 3.051637 2.863563 2.209612 3.904645 4.988560 4.282898 5.093735 1.098908 5.240290 4.902630 7.097689 7.735017 7.261785 7.314514 4.667631 6.394076 5.960331 7.228081 5.770436 5.722926 7.890849 8.333324 7.137575 2.431676 3.102508 2.611783 3.937051 4.219762 5.943669 4.889124 6.099867 0.000000 2.429755 5.482613 5.625154 6.689971 3.476056 7.098896 7.565705 5.760791 8.592610 7.068740 7.042823 8.459249 5.354203 4.228485 4.105718 2.193928 4.421238 6.479317 5.589931 6.556780 1.101193 5.577374 6.576459 8.330604 9.254977 8.840368 9.008192 6.104190 7.782318 7.572990 7.983835 6.419066 6.627059 9.032145 9.254564 7.985242 3.368303 2.540846 2.457417 4.108551 5.051889 7.458711 6.080756 7.581793 1.812884 0.000000 5.715598 2.423726 6.645440 7.630978 2.773619 7.923588 8.931163 6.451251 8.717208 8.910169 9.426113 9.139803 5.121712 3.063157 4.282613 3.892687 2.210436 5.017391 2.892309 4.013510 5.232772 1.099139 7.028129 9.702367 9.676382 8.252295 9.048752 8.583722 9.853352 9.244832 10.468637 8.878727 9.521328 9.050944 10.204168 8.554486 4.863492 3.922957 4.201165 3.102406 2.619860 5.944927 2.420227 4.398136 5.545107 6.071494 0.000000 5.490087 2.427563 8.176354 9.083294 3.476701 9.233511 10.430859 7.945818 10.088076 10.056822 10.830119 10.778338 6.576500 4.231868 5.586379 4.422978 2.194925 6.494091 4.114905 5.372184 5.582672 1.101499 8.262585 11.166086 11.093237 9.711932 10.297994 9.640178 11.058802 10.277903 11.899299 10.288568 10.797405 10.726131 11.846164 10.222041 6.068880 4.110917 5.049674 2.546112 2.454569 7.456395 3.351446 5.660228 6.083693 6.400432 1.813812 0.000000 C17H26Cl2N2O 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 0 319.1006999999998 AuxInfo=1/0/N:9,10,11,12,20,18,19,21,22,16,17,15,6,7,13,14,8,1,2,5,4,3/E:(1,2,3,4)(8,9)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,12.3,15.3,16.3,17.3,22.1/rA:48ClClO1NNCCC3CCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s6;s6;s7;s7;s8;s5;s13s14;s5;s5;s13;s14;s18s19;s1s16;s2s17;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612078 0.1062825 0.0998028 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= 18528 NPrTT= 90638 LenC2= 15565 LenP2D= 47285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.35D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1766.51028461087 -1766.05307224641 0.457212364460 -1766.52624735097 -0.473175104557 -1766.29947170996 0.226775641012 -1766.93093406487 -0.631462354916 -1766.93954396547 -0.008609900595 -1766.95422691713 -0.014682951662 -1766.95700401993 -0.002777102797 -1766.95713484216 -0.000130822229 -1766.95718024158 -0.000045399428 -1766.95718596549 -0.000005723906 -1766.95749374617 -0.000307780675 -1766.95749770681 -0.000003960643 -1766.95749622250 0.000001484303 -1766.95749806636 -0.000001843858 -1766.95749815730 -0.000000090937 -1766.95749816291 -0.000000005607 -1766.95749816305 -0.000000000139 -1766.95749816319 -0.000000000148 -1766.95749816318 0.000000000010 -1766.95749816 20 1.759964452913e+03 -8.384037805433e+03 2.743067911839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 730000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.33D+02 9.43D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.18D+02 2.64D+00. 144 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.97D-01 5.32D-02. 144 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.22D-04 8.01D-04. 77 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.53D-08 8.72D-06. 5 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.76D-12 1.16D-07. 1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.13D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 659 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.077 4.314 188.347 -2.161 18.579 200.653 453.310 24.026 310.072 5.189 54.917 392.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7885.800S 2017-11-18T04:23:15.000+01:00 -100.68977 -100.68966 -18.71899 -14.02996 -14.02340 -9.98913 -9.96244 -9.96129 -9.95494 -9.95269 -9.95036 -9.94558 -9.93753 -9.91757 -9.90995 -9.90672 -9.90273 -9.90140 -9.89511 -9.89399 -9.87518 -9.87446 -9.16845 -9.16835 -6.99409 -6.99392 -6.98078 -6.98071 -6.98037 -6.98031 -0.93191 -0.88081 -0.84459 -0.77959 -0.77643 -0.76302 -0.71890 -0.70310 -0.69802 -0.68617 -0.67617 -0.64369 -0.62893 -0.60929 -0.58733 -0.58238 -0.57442 -0.55084 -0.54105 -0.52926 -0.48946 -0.46638 -0.45825 -0.45002 -0.43964 -0.43093 -0.42186 -0.41144 -0.40837 -0.40024 -0.39561 -0.38939 -0.38622 -0.38225 -0.37665 -0.36858 -0.36326 -0.36099 -0.35828 -0.35180 -0.34456 -0.33960 -0.33899 -0.33541 -0.32847 -0.32197 -0.32109 -0.31494 -0.30578 -0.30432 -0.29660 -0.29298 -0.28859 -0.26737 -0.25981 -0.25540 -0.25477 -0.25052 -0.22988 -0.19828 -0.18595 -0.17403 -0.05817 -0.03503 -0.03207 -0.02688 0.00370 0.06600 0.07240 0.08052 0.08390 0.09226 0.09447 0.09781 0.10048 0.10405 0.10777 0.11175 0.11414 0.11681 0.11889 0.12186 0.12534 0.12735 0.13644 0.13861 0.14258 0.14845 0.15016 0.15750 0.16447 0.16929 0.17371 0.17484 0.17930 0.18170 0.18865 0.19565 0.19913 0.20233 0.20567 0.21271 0.21788 0.22580 0.22897 0.23252 0.23860 0.24304 0.24752 0.25036 0.26157 0.26652 0.27330 0.27841 0.28697 0.28831 0.29029 0.30151 0.30464 0.30799 0.31617 0.32093 0.32405 0.32729 0.33237 0.33508 0.33855 0.34695 0.35361 0.36533 0.36713 0.37151 0.37667 0.38620 0.38984 0.39097 0.40395 0.41096 0.41634 0.42720 0.43229 0.43564 0.43732 0.43921 0.45104 0.46136 0.46327 0.47643 0.48228 0.49179 0.50413 0.51523 0.52150 0.53690 0.55402 0.56639 0.56952 0.58139 0.59330 0.60535 0.60546 0.62073 0.63562 0.65965 0.68305 0.69029 0.70497 0.70499 0.71104 0.72888 0.73956 0.75867 0.75947 0.77300 0.77726 0.79584 0.81658 0.85726 0.86875 0.88298 0.89033 0.89483 0.90275 0.91066 0.91138 0.92718 0.94165 0.95367 0.96082 0.97412 0.98671 0.98988 1.00088 1.00637 1.04829 1.06077 1.07427 1.08977 1.09909 1.10472 1.10645 1.10868 1.11459 1.12018 1.12494 1.13481 1.14138 1.14290 1.16135 1.16320 1.17450 1.19133 1.19215 1.19693 1.20990 1.24425 1.27025 1.28539 1.29523 1.31587 1.32403 1.39747 1.42603 1.43593 1.49801 1.52431 1.57514 1.75101 5.90382 5.90389 5.91097 5.91985 5.93790 5.93854 8.63295 8.68776 22.31505 22.47311 22.48265 22.49797 22.53385 22.54997 22.57780 22.59435 22.61320 22.62288 22.62951 22.63576 22.65772 22.66247 22.66931 22.74091 22.80076 31.53814 31.55868 41.59718 217.50320 217.56398 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 48 Cl Cl O 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 H H -0.071731 -0.064130 -0.296287 -0.174868 -0.144580 -0.079999 0.011898 0.130581 -0.673950 -0.683899 -0.708056 -0.710715 0.295463 0.473353 -0.552757 -0.420419 -0.416033 -0.387636 -0.378019 -0.254573 -0.556137 -0.555784 0.253055 0.186356 0.211003 0.221173 0.218232 0.226874 0.213292 0.217319 0.204833 0.271913 0.218426 0.211827 0.207091 0.270155 0.258130 0.273631 0.248144 0.273796 0.233264 0.243104 0.224865 0.222644 0.293026 0.265285 0.289550 0.261289 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 Cl Cl O N N C C C C C C C C C C C C C C C C C -0.071731 -0.064130 -0.296287 -0.174868 -0.144580 0.173056 0.198254 0.130581 -0.023542 -0.026414 -0.012884 -0.021642 0.295463 0.473353 -0.294626 0.101356 0.091027 -0.144533 -0.153154 -0.031930 0.002173 -0.004945 0.00000 -7.14781662e-01 1.71977773e-02 -1.51010601e+00 2.90077013e+02 4.31448220e+00 1.88347342e+02 -2.16130954e+00 1.85792588e+01 2.00652758e+02 -4.5151 -0.0022 -0.0013 0.0010 3.3598 12.1567 21.9747 24.6749 36.7514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7562 24.3794 36.7428 43.6421 49.6938 70.7108 87.8880 88.8865 97.8450 104.8439 121.2532 140.3247 145.9409 170.6889 177.7644 197.6469 202.0378 209.3993 215.5672 233.3266 237.0048 254.8770 265.4315 319.5564 335.8457 342.6448 368.6192 376.0977 394.0724 431.8894 439.8119 458.4923 481.7443 503.7866 517.6629 529.9886 548.0886 591.2470 600.5209 605.9149 624.6800 664.2410 697.6456 717.6835 739.9470 787.0889 824.9359 863.4694 869.3947 872.1585 881.0397 890.5146 914.8483 919.8718 921.9695 932.3690 938.0771 944.3479 948.6097 963.3643 978.1262 1006.0024 1022.3151 1037.6897 1050.8863 1094.8670 1106.1070 1129.6059 1147.5646 1149.8516 1160.4052 1161.3885 1169.4712 1182.5571 1186.5849 1192.6518 1206.0253 1238.1005 1261.5828 1293.7551 1306.1621 1311.7126 1313.6330 1316.9845 1325.7046 1353.3523 1359.8845 1363.9720 1368.9925 1378.2921 1381.6517 1384.3230 1386.1025 1394.6336 1416.3318 1437.4799 1440.4401 1445.3625 1454.3310 1462.3209 1463.8292 1466.8187 1468.1817 1475.8797 1483.4959 1485.6342 1486.5937 1499.2166 1500.9595 1541.8636 1576.7802 1618.1094 2969.7340 2979.5820 2979.7626 2983.9637 2986.1508 2988.9805 3013.7881 3049.4796 3054.6538 3056.2484 3072.3814 3072.5111 3075.3234 3079.9099 3080.0464 3083.6803 3086.1937 3090.6926 3112.8605 3119.5829 3127.4910 3143.8612 3145.2254 3155.4299 3166.5643 3171.0064 5.7062 5.8154 6.1062 7.9431 6.4928 5.4636 3.7511 3.7431 2.6255 3.4110 3.0934 4.5444 1.6673 4.3128 1.3891 4.3716 2.5210 1.3942 2.9298 1.1939 1.3144 2.1613 5.1507 2.8867 3.0179 3.0541 2.8110 2.9012 3.4531 3.0870 2.9232 3.1094 2.8459 3.5069 4.1580 2.3934 3.3555 2.8964 4.7185 4.2625 5.2952 5.1381 2.4460 4.0118 3.1505 1.6688 2.6624 2.2975 1.8348 1.5287 1.7355 2.2374 1.2846 1.8948 1.2054 2.3445 1.3243 1.4514 2.2811 1.3163 5.2650 1.8529 2.0000 2.9691 1.7206 1.8608 1.7719 2.4062 2.4250 2.0995 1.8917 1.1898 1.6605 2.0305 1.8875 1.0968 2.5035 1.4100 1.4921 1.3322 1.2202 1.6235 1.6633 1.3393 1.3254 1.4173 1.4645 1.2486 1.2103 1.2249 1.9634 2.1039 1.5549 1.2340 1.7633 1.3715 1.1291 1.8097 1.0457 1.0490 1.1565 1.0682 1.0756 1.0493 1.0708 1.2016 1.4364 1.3011 1.2035 5.3690 5.8642 6.1543 1.0690 1.0679 1.0363 1.0360 1.0365 1.0382 1.0820 1.0868 1.0583 1.0581 1.0997 1.0927 1.0993 1.0983 1.0931 1.1002 1.0972 1.0990 1.0994 1.0988 1.0864 1.1098 1.1101 1.0916 1.0932 1.0926 0.0016 0.0020 0.0049 0.0089 0.0094 0.0161 0.0171 0.0174 0.0148 0.0221 0.0268 0.0527 0.0209 0.0740 0.0259 0.1006 0.0606 0.0360 0.0802 0.0383 0.0435 0.0827 0.2138 0.1737 0.2006 0.2113 0.2250 0.2418 0.3159 0.3393 0.3332 0.3851 0.3891 0.5244 0.6565 0.3961 0.5939 0.5966 1.0026 0.9220 1.2174 1.3357 0.7014 1.2175 1.0163 0.6091 1.0675 1.0093 0.8171 0.6851 0.7937 1.0454 0.6335 0.9446 0.6037 1.2008 0.6866 0.7626 1.2094 0.7197 2.9678 1.1048 1.2315 1.8837 1.1195 1.3142 1.2773 1.8090 1.8815 1.6355 1.5008 0.9455 1.3380 1.6730 1.5658 0.9192 2.1454 1.2734 1.3992 1.3137 1.2265 1.6458 1.6911 1.3687 1.3724 1.5294 1.5957 1.3687 1.3365 1.3710 2.2083 2.3754 1.7601 1.4141 2.0840 1.6698 1.3803 2.2274 1.3031 1.3216 1.4600 1.3541 1.3660 1.3466 1.3884 1.5626 1.8702 1.7230 1.5974 7.5202 8.5902 9.4939 5.5548 5.5858 5.4215 5.4351 5.4456 5.4648 5.7904 5.9548 5.8183 5.8229 6.1159 6.0776 6.1256 6.1385 6.1099 6.1641 6.1571 6.1852 6.2766 6.3005 6.2610 6.4626 6.4700 6.4039 6.4587 6.4732 0.5365 0.7690 0.4765 0.5264 1.0385 6.6417 1.5755 1.8753 1.2792 2.5648 3.1608 2.8052 0.4778 0.2629 0.0917 0.1764 0.8939 0.5727 4.2454 0.3230 0.3398 1.2707 0.6564 3.1401 2.4091 2.2025 1.8811 5.3197 3.0087 3.9439 14.5296 5.1334 1.2417 5.4704 8.1423 2.4921 14.5623 11.3077 14.9333 26.9820 3.8040 0.3951 7.2488 16.1512 47.9907 36.0663 20.8640 1.5442 0.6508 9.8943 17.4338 14.2356 2.8219 56.4645 6.0547 0.5697 0.3428 0.0747 17.2730 1.3167 10.8995 3.8175 43.1791 13.0530 1.8746 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