Gaussian 09 GINC-KIMIK2065 CBGUSER 000292388 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.1175999999997 0 1 AuxInfo=1/0/N:25,17,19,13,14,23,24,15,16,12,26,18,20,8,9,7,22,21,10,11,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:38ClClOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s9;s4s7;s8;s9;s10;s11;s13;s5s15s17;s14;s6s16s19;s4;s1s21;s21;s22;s23;s2s24s25;s12;s12;s13;s14;s15;s16;s17;s19;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31609.inp" -scrdir="/scratch/" chk=000292388.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 000292388 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 21 21 22 23 23 24 24 25 25 22 26 10 11 12 21 18 38 20 8 9 12 10 13 11 14 15 16 27 28 17 29 19 30 18 31 20 32 18 33 20 34 22 23 24 25 35 26 36 26 37 1.7104 1.7196 1.3774 1.4003 1.4587 1.376 1.3622 0.9939 1.2138 1.4479 1.3677 1.5096 1.4182 1.4175 1.4641 1.4661 1.3992 1.3477 1.1088 1.1098 1.3842 1.0983 1.3416 1.0939 1.3966 1.0897 1.4724 1.0891 1.4159 1.0861 1.4946 1.0906 1.4159 1.399 1.3906 1.3998 1.0867 1.402 1.0931 1.3957 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 18 8 8 9 7 7 10 7 7 11 3 3 8 3 3 9 4 4 4 7 7 27 8 8 17 9 9 19 10 10 18 11 11 20 13 13 18 5 5 15 14 14 20 6 6 16 4 4 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 21 38 9 12 12 10 13 13 11 14 14 8 15 15 9 16 16 7 27 28 27 28 28 17 29 29 19 30 30 18 31 31 20 32 32 18 33 33 15 17 17 20 34 34 16 19 19 22 23 23 21 24 24 25 35 35 26 36 36 26 37 37 24 25 25 118.9127 117.6008 112.6248 119.3326 120.3971 120.1874 118.4787 124.5761 116.9349 120.6359 125.1167 114.2473 122.8139 113.7526 123.4329 119.8032 114.9058 125.2875 105.8518 108.3559 108.858 110.9641 112.4857 110.1381 121.4562 119.2264 119.3118 122.3986 116.4926 121.1049 116.8916 121.4617 121.6456 120.0986 123.0206 116.8808 119.115 120.442 120.4404 115.6164 122.2233 122.1604 122.6222 122.7787 114.5985 123.1812 121.5014 115.3174 112.7694 126.5018 120.7285 119.3302 120.4351 120.2346 119.05 121.507 119.4422 118.3429 120.7671 120.8899 119.6328 120.0138 120.3534 118.7477 119.2449 122.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 21 21 21 12 12 38 38 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 3 3 8 8 3 3 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 13 13 33 33 14 14 34 34 4 4 23 23 4 4 22 22 1 1 21 21 21 21 35 35 22 22 36 36 23 23 37 37 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 11 11 12 12 12 21 21 18 18 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 15 9 16 7 27 28 22 23 15 17 10 13 10 13 11 14 11 14 4 27 28 4 27 28 3 15 3 15 17 29 17 29 3 16 3 16 19 30 19 30 18 31 18 31 20 32 20 32 18 33 18 33 20 34 20 34 5 17 5 17 6 19 6 19 5 15 5 15 6 16 6 16 1 24 1 24 25 35 25 35 26 36 26 36 26 37 26 37 2 25 2 25 2 24 2 24 1.1208 -179.1683 -0.5916 -179.9388 173.3534 -67.5634 52.215 174.2808 -5.9324 179.4112 -0.5893 -1.1147 177.6796 175.581 -5.6246 1.6295 -178.3152 -175.0732 4.9821 47.4843 -69.862 166.2467 -135.8483 106.8054 -17.0859 -0.2863 -179.9692 -179.1728 1.1443 -179.8044 -0.6695 -0.9931 178.1417 -0.7984 178.4762 179.152 -1.5734 -178.679 2.0304 1.3732 -177.9174 179.6178 0.0005 -0.6734 179.7094 179.6394 -0.3746 0.3334 -179.6806 0.4134 179.8407 -178.7207 0.7066 -0.0028 -179.6978 179.2557 -0.4393 -179.9721 0.0284 -0.3557 179.6448 -178.9755 1.0927 1.0376 -178.8942 -179.9067 0.0928 0.666 -179.3346 178.7967 -1.2703 -1.4853 178.4477 -1.0857 179.0226 179.1138 -0.7779 -179.1913 0.4738 0.58 -179.7549 -179.3778 0.5443 0.5127 -179.5653 -0.1389 179.8032 -179.811 0.1311 179.8362 -0.0741 -0.0857 -179.9961 179.9752 -0.1149 0.0333 179.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 17766 NPrTT= 90680 LenC2= 14262 LenP2D= 44209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00952 0.01101 0.01390 0.01536 0.01606 0.01759 0.01774 0.01843 0.01901 0.01953 0.01972 0.01992 0.01999 0.02016 0.02022 0.02037 0.02053 0.02061 0.02078 0.02094 0.02097 0.02108 0.02117 0.02120 0.02129 0.02153 0.02159 0.02187 0.02191 0.02268 0.02367 0.04256 0.06818 0.07344 0.11240 0.14133 0.14521 0.15759 0.15992 0.15999 0.15999 0.16000 0.16004 0.16008 0.16049 0.16171 0.20211 0.21674 0.22413 0.22421 0.22662 0.23479 0.23543 0.24165 0.24528 0.24666 0.24851 0.24903 0.24996 0.25000 0.25000 0.25027 0.25365 0.26594 0.27555 0.28890 0.30240 0.32335 0.32560 0.32702 0.32819 0.33947 0.34126 0.34327 0.34453 0.34480 0.34584 0.34759 0.34863 0.34952 0.35217 0.35290 0.35489 0.36499 0.37509 0.39033 0.40619 0.41427 0.41930 0.43124 0.43731 0.44455 0.44621 0.45626 0.45681 0.46052 0.46167 0.47369 0.48034 0.48499 0.49620 0.51081 0.52306 0.52582 0.53748 0.57003 0.87793 RFO step: Lambda=-1.40639211D-07. 1 2 3 0.00119511 0.00000114 0.00000000 0.00000048 0.00000027 0.00000027 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 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 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 3.42151 3.43896 2.63762 2.67280 2.80430 2.64314 2.63733 1.87007 2.42557 2.74724 2.65205 2.85639 2.70631 2.69646 2.77196 2.75451 2.65040 2.59982 2.09746 2.08321 2.64681 2.06467 2.59854 2.06775 2.66222 2.06311 2.76745 2.06586 2.69236 2.07223 2.80145 2.07029 2.68619 2.67918 2.65483 2.67022 2.06590 2.66489 2.06492 2.65531 2.06591 2.10240 2.04485 1.94661 2.09032 2.06506 2.12722 2.07900 2.16691 2.03727 2.09086 2.17974 2.01259 2.11510 2.02315 2.14491 2.08773 2.03513 2.16029 1.88227 1.90019 1.91023 1.92328 1.95790 1.88933 2.12165 2.08363 2.07735 2.12934 2.07817 2.07540 2.06720 2.10676 2.10923 2.10730 2.10611 2.06977 2.08756 2.09621 2.09934 2.03468 2.14083 2.10767 2.13478 2.11929 2.02910 2.14283 2.11845 2.02191 2.03390 2.18100 2.06828 2.08430 2.07836 2.12053 2.10688 2.10500 2.07131 2.06885 2.09974 2.11459 2.07933 2.09972 2.10413 2.07328 2.08741 2.12250 0.02734 -3.12111 -0.02666 3.12332 -3.10659 -1.01986 1.04216 3.11065 -0.03204 3.12528 -0.01257 -0.03818 3.09941 3.06730 -0.07829 0.03867 -3.10227 -3.06548 0.07676 1.19054 -0.88149 -2.98784 -1.98797 2.22319 0.11683 0.00502 -3.12923 -3.13286 0.01608 3.13069 -0.04725 -0.01482 3.09043 -0.00672 3.12585 3.13428 -0.01633 -3.13240 0.03464 0.00982 -3.10632 3.14110 0.00293 -0.00748 3.13754 3.13942 -0.00300 0.00660 -3.13582 0.00536 3.13291 -3.10001 0.02754 0.00589 -3.12943 3.12207 -0.01325 -3.14082 -0.00289 -0.00266 3.13527 -3.13618 0.00936 0.00623 -3.13142 -3.14156 0.00392 0.01410 -3.12360 3.12981 -0.01567 -0.01775 3.11995 -0.00935 3.13591 3.13327 -0.00466 -3.13662 0.00123 0.00386 -3.14148 -3.13545 0.00604 0.00248 -3.13921 -0.00096 3.13952 -3.13888 0.00160 3.14084 0.00056 -0.00065 -3.14093 -3.14158 -0.00131 0.00113 3.14140 0.00000 -0.00003 -0.00004 -0.00001 -0.00008 0.00005 -0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00010 -0.00008 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00005 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00002 0.00001 -0.00002 0.00008 0.00003 0.00002 0.00005 -0.00008 0.00006 -0.00005 0.00001 -0.00002 -0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00005 -0.00002 0.00009 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00020 0.00001 -0.00002 -0.00010 -0.00009 0.00000 0.00001 -0.00004 0.00003 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0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00002 0.00003 0.00006 0.00000 0.00004 -0.00001 -0.00006 -0.00013 -0.00005 0.00003 -0.00019 0.00006 -0.00006 0.00003 -0.00002 -0.00002 -0.00005 0.00007 -0.00002 0.00006 -0.00003 -0.00008 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00005 -0.00007 -0.00002 -0.00004 0.00013 0.00010 -0.00006 0.00035 -0.00027 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00019 0.00004 0.00001 -0.00006 -0.00010 -0.00007 0.00005 -0.00007 0.00001 -0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00008 -0.00001 0.00009 -0.00006 0.00001 0.00005 -0.00005 -0.00002 0.00008 -0.00001 -0.00005 0.00006 -0.00001 -0.00004 0.00005 -0.00007 0.00007 -0.00001 -0.00003 -0.00009 0.00012 -0.00006 0.00005 0.00001 -0.00018 0.00010 0.00008 0.00000 0.00000 0.00000 -0.00005 -0.00008 0.00012 0.00062 0.00081 -0.00074 -0.00047 0.00062 0.00068 0.00062 -0.00036 -0.00045 -0.00002 0.00008 -0.00067 -0.00114 -0.00014 -0.00061 0.00054 0.00075 -0.00002 0.00019 0.00002 -0.00010 0.00010 0.00057 0.00045 0.00065 0.00009 -0.00012 0.00053 0.00032 0.00013 0.00021 -0.00033 -0.00025 0.00015 -0.00014 -0.00004 -0.00033 0.00007 0.00008 0.00027 0.00029 -0.00033 -0.00023 -0.00013 -0.00003 -0.00011 -0.00013 0.00017 0.00016 0.00017 0.00022 0.00009 0.00014 -0.00007 -0.00007 -0.00009 -0.00008 0.00005 -0.00005 -0.00005 -0.00015 0.00006 0.00005 0.00008 0.00007 -0.00008 0.00003 -0.00013 -0.00002 -0.00011 -0.00010 -0.00011 -0.00010 0.00007 0.00000 0.00015 0.00008 -0.00002 -0.00012 -0.00011 -0.00020 -0.00006 -0.00008 0.00001 -0.00001 0.00004 -0.00003 0.00014 0.00006 -0.00002 -0.00007 0.00000 -0.00006 0.00000 0.00005 0.00007 0.00013 0.00001 -0.00006 -0.00004 0.00004 -0.00020 0.00014 -0.00003 0.00005 0.00004 -0.00011 0.00000 0.00001 -0.00001 0.00004 -0.00007 -0.00013 0.00000 -0.00001 0.00003 0.00006 -0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00007 -0.00003 -0.00008 -0.00005 -0.00009 -0.00004 -0.00006 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00004 -0.00007 -0.00003 -0.00008 0.00007 0.00005 -0.00008 0.00044 -0.00036 0.00005 0.00000 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00007 0.00005 0.00039 0.00005 -0.00001 -0.00016 -0.00019 -0.00007 0.00006 -0.00011 0.00004 -0.00002 0.00006 -0.00004 -0.00002 -0.00004 0.00006 -0.00008 -0.00005 0.00013 -0.00006 -0.00002 0.00008 -0.00004 -0.00003 0.00007 -0.00001 -0.00009 0.00009 -0.00001 -0.00004 0.00005 -0.00006 0.00010 -0.00003 -0.00002 -0.00011 0.00013 -0.00004 0.00006 -0.00003 -0.00016 0.00008 0.00008 -0.00002 -0.00002 0.00004 -0.00007 -0.00005 0.00012 0.00101 0.00104 -0.00116 -0.00080 0.00140 0.00145 0.00139 -0.00045 -0.00053 -0.00004 0.00004 -0.00073 -0.00104 -0.00049 -0.00081 0.00057 0.00085 0.00031 0.00059 0.00081 0.00061 0.00094 0.00106 0.00086 0.00119 -0.00006 -0.00009 0.00023 0.00020 0.00010 0.00017 -0.00020 -0.00014 0.00036 -0.00002 0.00011 -0.00027 -0.00005 0.00006 0.00022 0.00032 -0.00013 -0.00006 -0.00010 -0.00003 -0.00028 -0.00027 0.00009 0.00010 0.00011 0.00021 0.00005 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00007 -0.00001 0.00000 -0.00008 -0.00013 0.00015 -0.00014 0.00014 -0.00008 0.00001 -0.00018 -0.00009 0.00008 -0.00020 0.00008 -0.00019 0.00008 0.00000 0.00016 0.00008 -0.00001 -0.00009 -0.00010 -0.00018 -0.00008 -0.00013 0.00000 -0.00004 0.00003 -0.00003 0.00011 0.00006 -0.00007 -0.00007 -0.00002 -0.00002 0.00005 0.00005 0.00011 0.00011 3.42152 3.43891 2.63758 2.67284 2.80410 2.64328 2.63731 1.87012 2.42561 2.74713 2.65206 2.85641 2.70630 2.69651 2.77189 2.75438 2.65040 2.59982 2.09749 2.08327 2.64677 2.06469 2.59856 2.06777 2.66219 2.06310 2.76738 2.06583 2.69228 2.07218 2.80136 2.07025 2.68612 2.67918 2.65481 2.67023 2.06586 2.66484 2.06488 2.65523 2.06588 2.10232 2.04492 1.94666 2.09025 2.06550 2.12686 2.07905 2.16691 2.03722 2.09089 2.17970 2.01259 2.11511 2.02314 2.14492 2.08775 2.03506 2.16034 1.88266 1.90023 1.91022 1.92312 1.95771 1.88926 2.12171 2.08352 2.07740 2.12932 2.07823 2.07536 2.06718 2.10672 2.10928 2.10722 2.10606 2.06990 2.08750 2.09619 2.09942 2.03464 2.14080 2.10774 2.13477 2.11920 2.02920 2.14282 2.11840 2.02195 2.03384 2.18110 2.06825 2.08428 2.07824 2.12065 2.10684 2.10506 2.07128 2.06869 2.09983 2.11467 2.07931 2.09971 2.10417 2.07321 2.08736 2.12261 0.02835 -3.12007 -0.02782 3.12252 -3.10519 -1.01841 1.04354 3.11020 -0.03258 3.12524 -0.01253 -0.03891 3.09837 3.06681 -0.07910 0.03924 -3.10142 -3.06517 0.07735 1.19135 -0.88087 -2.98690 -1.98691 2.22405 0.11803 0.00496 -3.12932 -3.13263 0.01627 3.13080 -0.04708 -0.01502 3.09029 -0.00635 3.12583 3.13439 -0.01661 -3.13244 0.03470 0.01005 -3.10600 3.14097 0.00287 -0.00758 3.13751 3.13914 -0.00328 0.00669 -3.13572 0.00547 3.13312 -3.09996 0.02769 0.00589 -3.12943 3.12198 -0.01334 -3.14075 -0.00290 -0.00265 3.13519 -3.13631 0.00951 0.00608 -3.13128 3.14154 0.00393 0.01392 -3.12370 3.12989 -0.01586 -0.01767 3.11976 -0.00927 3.13591 3.13343 -0.00458 -3.13663 0.00114 0.00376 3.14153 -3.13553 0.00591 0.00249 -3.13925 -0.00093 3.13949 -3.13877 0.00165 3.14078 0.00049 -0.00067 -3.14096 -3.14153 -0.00125 0.00124 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.006583 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.768691e-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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 21 21 22 23 23 24 24 25 25 22 26 10 11 12 21 18 38 20 8 9 12 10 13 11 14 15 16 27 28 17 29 19 30 18 31 20 32 18 33 20 34 22 23 24 25 35 26 36 26 37 1.8106 1.8198 1.3958 1.4144 1.484 1.3987 1.3956 0.9896 1.2836 1.4538 1.4034 1.5115 1.4321 1.4269 1.4669 1.4576 1.4025 1.3758 1.1099 1.1024 1.4006 1.0926 1.3751 1.0942 1.4088 1.0918 1.4645 1.0932 1.4247 1.0966 1.4825 1.0956 1.4215 1.4178 1.4049 1.413 1.0932 1.4102 1.0927 1.4051 1.0932 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 18 8 8 9 7 7 10 7 7 11 3 3 8 3 3 9 4 4 4 7 7 27 8 8 17 9 9 19 10 10 18 11 11 20 13 13 18 5 5 15 14 14 20 6 6 16 4 4 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 21 38 9 12 12 10 13 13 11 14 14 8 15 15 9 16 16 7 27 28 27 28 28 17 29 29 19 30 30 18 31 31 20 32 32 18 33 33 15 17 17 20 34 34 16 19 19 22 23 23 21 24 24 25 35 35 26 36 36 26 37 37 24 25 25 120.4589 117.1612 111.5325 119.7666 118.3192 121.8806 119.1178 124.1547 116.7272 119.7973 124.89 115.3127 121.1863 115.9179 122.8945 119.6183 116.6043 123.7755 107.846 108.8727 109.4481 110.1961 112.1794 108.2507 121.5613 119.3829 119.0236 122.0021 119.0705 118.9116 118.4416 120.7083 120.8498 120.7395 120.6713 118.5892 119.6082 120.1038 120.2831 116.5784 122.6605 120.7608 122.3138 121.4264 116.259 122.7749 121.3781 115.8467 116.534 124.962 118.504 119.4215 119.081 121.4972 120.7152 120.6074 118.677 118.5363 120.3065 121.1572 119.1368 120.3053 120.5579 118.7901 119.5998 121.61 -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 = 0.0001|-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 = -0.0001|-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 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 11 11 10 10 21 21 21 12 12 38 38 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 3 3 8 8 3 3 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 13 13 33 33 14 14 34 34 4 4 23 23 4 4 22 22 1 1 21 21 21 21 35 35 22 22 36 36 23 23 37 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 11 11 12 12 12 21 21 18 18 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 15 9 16 7 27 28 22 23 15 17 10 13 10 13 11 14 11 14 4 27 28 4 27 28 3 15 3 15 17 29 17 29 3 16 3 16 19 30 19 30 18 31 18 31 20 32 20 32 18 33 18 33 20 34 20 34 5 17 5 17 6 19 6 19 5 15 5 15 6 16 6 16 1 24 1 24 25 35 25 35 26 36 26 36 26 37 26 37 2 25 2 25 2 24 2 1.5662 -178.8265 -1.5276 178.9531 -177.9945 -58.4336 59.7111 178.2271 -1.8359 179.0656 -0.7202 -2.1873 177.5833 175.7435 -4.4859 2.2156 -177.7469 -175.6392 4.3982 68.2132 -50.5056 -171.1907 -113.9021 127.3792 6.6941 0.2879 -179.2915 -179.4996 0.9211 179.3755 -2.7073 -0.8489 177.0683 -0.3848 179.0981 179.5812 -0.9358 -179.473 1.985 0.5629 -177.9791 179.9715 0.1679 -0.4286 179.7678 179.8756 -0.172 0.3783 -179.6693 0.3071 179.5024 -177.6175 1.5778 0.3374 -179.3032 178.8816 -0.759 -179.9557 -0.1656 -0.1524 179.6377 -179.6899 0.5363 0.3567 -179.4171 180.0017 0.2246 0.8079 -178.9692 179.325 -0.8978 -1.017 178.7602 -0.5357 179.6743 179.523 -0.2669 -179.7148 0.0707 0.221 180.0066 -179.6483 0.346 0.1423 -179.8634 -0.0551 179.8812 -179.8447 0.0916 179.957 0.032 -0.0372 -179.9622 -179.9993 -0.0749 0.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22404 0.97453 1.00944 1.09191 0.91956 1.80179 1.78942 1.79762 0.22664 0.22797 0.22761 0.91953 0.75886 0.85973 0.88639 0.66001 0.84186 0.74381 1.22405 0.97431 1.00998 1.08765 0.92520 1.78407 1.80209 1.80289 0.22819 0.22714 0.22729 0.69312 0.91778 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1.17422 0.81406 0.74141 0.57327 0.94097 0.90300 0.82897 0.17372 0.14322 0.23923 1.17427 0.81398 0.74304 0.58356 0.93787 0.91259 0.81042 0.18295 0.15016 0.24660 1.17426 0.81408 0.74056 0.55062 0.90082 0.93877 0.82374 0.08520 0.18786 0.26880 1.17445 0.81396 0.78128 0.30732 0.96341 0.78341 0.79635 -0.11154 -0.03252 0.18000 1.17442 0.81391 0.75655 0.57634 0.91377 0.95339 0.74212 0.05501 0.17847 0.22328 1.17449 0.81393 0.78810 0.32603 0.88679 0.91310 0.73384 0.03686 0.03334 0.16595 1.17436 0.81397 0.77560 0.21308 0.77942 0.90730 0.88264 -0.07587 -0.03862 0.02791 1.17429 0.81391 0.74295 0.67969 0.94404 0.82447 0.85530 0.10388 0.06128 0.16536 1.17427 0.81414 0.74879 0.50389 0.93153 0.87466 0.85246 0.05110 0.13108 0.22150 1.17433 0.81403 0.75079 0.50076 0.91546 0.87819 0.84186 0.05196 0.08531 0.17550 1.17434 0.81406 0.74988 0.52706 0.90769 0.89077 0.83222 0.00589 0.15798 0.16172 1.17433 0.81402 0.75161 0.61020 0.80601 0.91408 0.89030 -0.05437 0.08386 0.16721 0.51002 0.24290 0.51550 0.25733 0.50742 0.22267 0.51954 0.27834 0.50589 0.19724 0.50811 0.20212 0.51660 0.24685 0.51268 0.23276 0.51737 0.22580 0.50799 0.21342 0.51202 0.23014 0.47907 0.15494 -6.1868 3.7400 2.6109 7.6864 -204.3450 -149.8974 -163.3288 15.6497 -0.9980 -4.4160 -31.8213 22.6263 9.1949 15.6497 -0.9980 -4.4160 113.5049 127.8206 6.7207 -40.6615 134.7635 2.7104 72.0516 -8.9756 26.1799 6.0096 -14363.8454 -4223.3425 -500.6286 276.2533 -46.4373 -195.9788 117.2598 -149.4578 129.0532 -3525.4274 -2220.6294 -926.4885 -63.9997 -62.9977 -100.3514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.1175999999997 AuxInfo=1/0/N:25,17,19,13,14,23,24,15,16,12,26,18,20,8,9,7,22,21,10,11,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:38ClClOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s9;s4s7;s8;s9;s10;s11;s13;s5s15s17;s14;s6s16s19;s4;s1s21;s21;s22;s23;s2s24s25;s12;s12;s13;s14;s15;s16;s17;s19;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553163 0.000000 6.968841 11.083626 0.000000 2.953760 6.036465 5.062481 0.000000 7.506410 11.693874 4.757098 6.705306 0.000000 9.489191 12.744472 4.787968 7.441885 9.537277 0.000000 4.996191 8.319865 2.863309 2.421105 5.697389 5.625427 0.000000 5.123229 8.895618 2.463590 3.057026 4.246159 6.430639 1.453776 0.000000 5.918225 9.266290 2.490557 3.479988 6.454335 4.223387 1.403406 2.471606 0.000000 6.180263 10.298282 1.395766 4.388968 3.667926 6.050437 2.488099 1.432118 2.847979 0.000000 6.867903 10.647491 1.414384 4.717163 6.056252 3.648180 2.483383 2.854530 1.466858 2.439286 0.000000 4.429910 6.911873 4.372103 1.483972 6.607948 6.590008 1.511539 2.546187 2.548535 3.857465 3.887764 0.000000 4.724213 8.351253 3.730217 3.092340 3.736481 7.852657 2.545345 1.426906 3.803276 2.434157 4.278207 2.977322 0.000000 6.385848 9.182114 3.777227 3.952259 7.909786 3.664203 2.536618 3.846111 1.457623 4.300573 2.470767 3.038250 5.077104 0.000000 6.807053 11.101653 2.372030 5.405219 2.385750 7.156725 3.795823 2.489931 4.249119 1.402530 3.685487 5.034579 2.837285 5.698924 0.000000 7.967997 11.702792 2.374035 5.894589 7.125325 2.413990 3.762398 4.228311 2.507637 3.662922 1.375768 5.053241 5.649522 2.860296 4.743230 0.000000 5.491874 9.294532 4.200189 4.392749 2.474616 8.744603 3.821095 2.467788 4.937990 2.805465 5.097521 4.377015 1.400632 6.304062 2.463267 6.412416 0.000000 6.495563 10.640135 3.663623 5.395876 1.395617 8.433940 4.303890 2.851503 5.110693 2.415333 4.852607 5.232121 2.442026 6.559658 1.408787 6.026192 1.424736 0.000000 7.540207 10.365167 4.232310 5.282554 8.764015 2.413868 3.782105 4.946842 2.477894 5.096393 2.818087 4.412330 6.272723 1.375088 6.439839 2.497070 7.409306 7.475287 0.000000 8.339867 11.644315 3.737944 6.204571 8.485045 1.283557 4.341934 5.178446 2.940072 4.906559 2.469223 5.336683 6.594473 2.503591 6.100481 1.464473 7.533644 7.315918 1.482464 0.000000 2.797738 4.641145 6.447297 1.398690 7.741532 8.563083 3.726056 4.353288 4.742451 5.730790 6.057321 2.460391 4.123947 4.973966 6.675353 7.190874 5.332001 6.497490 6.284104 7.360971 0.000000 1.810584 4.092927 7.318371 2.398598 8.158784 9.532991 4.813090 5.237395 5.812977 6.536696 7.028196 3.750658 4.831228 6.074695 7.337637 8.152088 5.840674 7.027808 7.326079 8.356073 1.421468 0.000000 4.110236 4.109137 7.230946 2.497809 8.636588 8.997273 4.381068 5.155121 5.320115 6.567841 6.727725 2.893155 4.943895 5.339246 7.560997 7.805275 6.176158 7.383899 6.622920 7.830035 1.417763 2.440105 0.000000 2.779308 2.787885 8.700966 3.705243 9.345251 10.743290 6.121516 6.572155 7.108740 7.901296 8.376186 4.925507 6.069990 7.245955 8.671216 9.477269 7.013426 8.270799 8.474204 9.593399 2.465955 1.404878 2.832453 0.000000 4.628619 2.795035 8.632174 3.771476 9.771868 10.272796 5.789229 6.510101 6.713177 7.931838 8.128970 4.305943 6.163453 6.641061 8.866902 9.183915 7.300002 8.581349 7.874295 9.140712 2.460318 2.818060 1.413020 2.457684 0.000000 4.088074 1.819822 9.264980 4.217241 10.075093 11.060472 6.509931 7.099138 7.474592 8.497851 8.840857 5.125228 6.628092 7.470071 9.341577 9.918917 7.650807 8.958221 8.697180 9.925713 2.821338 2.419754 2.429908 1.410200 1.405128 0.000000 4.923252 6.825179 4.822032 2.121245 6.462959 7.349389 2.162195 2.776000 3.310690 4.125571 4.525057 1.109929 2.838785 3.886113 5.142765 5.734341 4.157078 5.143551 5.229022 6.100207 2.727841 4.052364 2.823330 5.084155 4.165288 5.106945 0.000000 4.963322 6.846872 4.914244 2.122921 7.642602 6.248142 2.181306 3.480295 2.677473 4.659753 4.133663 1.102388 4.065218 2.595828 5.932211 5.090080 5.462390 6.256389 3.915683 5.066349 2.742623 4.082349 2.823462 5.114130 4.173018 5.127764 1.792648 0.000000 4.133004 7.302940 4.632296 2.500467 4.622807 8.376086 2.790933 2.181654 4.180090 3.430965 4.950338 2.625633 1.092576 5.255611 3.929229 6.321026 2.154159 3.428291 6.555892 7.095673 3.262966 3.966395 4.023204 5.118294 5.164334 5.608959 2.325502 3.708944 0.000000 6.022151 8.273436 4.681702 3.550289 8.453863 4.542553 2.799057 4.239749 2.207233 4.979784 3.471817 2.712213 5.272886 1.094207 6.376949 3.954260 6.602936 7.069638 2.131435 3.486859 4.327004 5.462330 4.523084 6.516382 5.749288 6.618022 3.565626 1.940900 5.222856 0.000000 7.734948 12.169429 2.589561 6.406326 2.611621 7.171099 4.661162 3.475672 4.867509 2.173221 4.002929 5.996399 3.929023 6.268968 1.091750 4.808426 3.456566 2.180363 6.820759 6.248000 7.708744 8.356695 8.603960 9.705754 9.925908 10.401955 6.148507 6.828835 5.020892 7.060955 0.000000 8.748469 12.706413 2.587239 6.813172 7.119530 2.685100 4.633115 4.840933 3.495737 3.981334 2.149943 6.010698 6.217676 3.953482 4.803647 1.093206 6.786585 6.177255 3.492865 2.207259 8.147541 9.062052 8.813574 10.414028 10.202710 10.910225 6.637383 6.130620 7.004770 5.047402 4.618052 0.000000 5.588250 9.111644 5.296483 4.857722 2.740411 9.815545 4.711142 3.458541 5.920195 3.901952 6.172923 5.015542 2.169095 7.236140 3.454716 7.498901 1.096577 2.192724 8.397429 8.592357 5.568152 5.916860 6.366703 6.948493 7.340048 7.582906 4.662057 6.111688 2.480873 7.434633 4.361841 7.882882 0.000000 8.084840 10.507015 5.326536 5.900311 9.842565 2.637995 4.690703 5.944901 3.479169 6.176567 3.912688 5.083285 7.222718 2.159181 7.529111 3.475748 8.412010 8.540478 1.095551 2.198873 6.739414 7.759270 6.947177 8.800859 8.092831 8.930941 5.897163 4.396459 7.409622 2.475454 7.915245 4.382518 9.371798 0.000000 4.984303 4.957055 6.915954 2.783465 8.619463 8.497505 4.074758 4.966325 4.920393 6.344418 6.340330 2.576679 4.913335 4.868215 7.403676 7.371669 6.197330 7.331126 6.128075 7.347763 2.187122 3.439977 1.093226 3.925524 2.162021 3.413839 2.335440 2.308684 4.094421 4.046463 8.419482 8.391618 6.484977 6.438065 0.000000 2.907401 2.927310 9.432648 4.570160 9.822333 11.530367 6.984292 7.338477 7.959957 8.608807 9.165411 5.887151 6.773683 8.125101 9.293724 10.256694 7.595728 8.831641 9.319071 10.398320 3.453998 2.171871 3.925157 1.092710 3.449558 2.185683 6.084205 6.118899 5.858381 7.430812 10.305664 11.160127 7.451183 9.642181 5.018233 0.000000 5.721829 2.930759 9.327180 4.670377 10.537933 10.750989 6.469832 7.246507 7.333455 8.665283 8.769451 4.959164 6.927565 7.157868 9.621865 9.779792 8.065503 9.347832 8.341749 9.656002 3.450668 3.911281 2.179626 3.446761 1.093231 2.175202 4.693281 4.692747 5.935046 6.215379 10.677425 10.816173 8.093883 8.478909 2.489329 4.351756 0.000000 7.469934 11.458564 5.591238 6.879522 0.989599 10.377901 6.170466 4.725448 7.074236 4.396152 6.827944 6.898834 3.931682 8.514013 3.234513 7.964533 2.543079 1.985160 9.457878 9.284277 7.779918 8.100816 8.650465 9.195572 9.689846 9.921258 6.657065 7.971231 4.645957 8.963861 3.585725 8.025637 2.386021 10.519304 8.699549 9.619959 10.449437 0.000000 0.2321107 0.0894465 0.0704241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17766 NPrTT= 90680 LenC2= 14141 LenP2D= 43594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 279 279 279 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1988.33149749741 -1987.71933777268 0.612159724730 -1988.19959417733 -0.480256404646 -1988.69937059879 -0.499776421465 -1988.71374346070 -0.014372861910 -1988.75088040949 -0.037136948786 -1988.75345010769 -0.002569698200 -1988.75404638571 -0.000596278021 -1988.75412665463 -0.000080268925 -1988.75413016510 -0.000003510473 -1988.75441468893 -0.000284523821 -1988.75443193568 -0.000017246759 -1988.75442926722 0.000002668468 -1988.75443232094 -0.000003053727 -1988.75443245065 -0.000000129711 -1988.75443246281 -0.000000012154 -1988.75443246314 -0.000000000331 -1988.75443246313 0.000000000008 -1988.75443246319 -0.000000000062 -1988.75443246 19 1.982602682283e+03 -9.506423308000e+03 3.121197194399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 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. -2.43408342e+00 1.47142210e+00 1.02719943e+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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014042858 0.039042375 -0.024897671 -0.046832750 -0.011317314 -0.001695978 0.001285096 -0.002043344 0.000203546 0.006375475 -0.003884260 -0.001327322 0.000839645 0.031152386 -0.002348832 0.075613026 -0.054128082 -0.010136803 -0.014489109 0.007378536 0.007024719 -0.004986474 -0.004576666 0.000404803 0.024764148 -0.022420186 -0.005010150 0.007111860 0.013980155 -0.002517649 -0.009545672 0.009705645 0.001481746 0.001853151 0.000636861 -0.003694964 -0.012692863 -0.004977650 0.007553723 -0.026976652 0.021444566 0.004694235 -0.003727471 -0.005463611 0.000847471 0.014811464 -0.023813653 -0.002020722 0.003079173 0.002786415 -0.000654484 -0.002057882 -0.005586840 0.000884851 0.024394284 -0.013890135 -0.003983105 -0.069466931 0.049342054 0.009670915 -0.002589487 0.007403428 -0.005397045 -0.014139099 -0.030550194 0.017663664 0.002603160 -0.002271291 0.002135802 -0.004733506 0.002049064 -0.002396783 -0.001523978 -0.007138431 0.004865172 0.025790529 0.005848725 0.000891703 0.000467098 -0.002431495 0.002147758 0.001834997 0.005344664 0.003335394 0.007030899 0.002818362 -0.001270923 0.002055937 -0.004399470 0.000227331 0.000491291 0.000001112 -0.000065543 0.000767274 0.003836478 -0.000154969 -0.004990747 0.004781225 0.000660208 -0.001645100 -0.003773579 0.000250283 0.002593315 -0.001845063 0.002675254 -0.000069327 0.000062400 0.000091610 -0.001013631 -0.000633565 0.000323374 0.003675999 -0.002469624 -0.000460621 0.075613026 0.016094750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1988.78115778321 -1988.78123399420 -0.000076210994 -1988.78122761693 0.000006377268 -1988.78123547169 -0.000007854755 -1988.78150428652 -0.000268814836 -1988.78151056970 -0.000006283173 -1988.78149670819 0.000013861507 -1988.78151190270 -0.000015194510 -1988.78151364513 -0.000001742430 -1988.78151365908 -0.000000013953 -1988.78151365934 -0.000000000256 -1988.78151365937 -0.000000000032 -1988.78151365947 -0.000000000100 -1988.78151366 13 1.981156005963e+03 -9.397951397956e+03 3.067749703707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720613 -100.718682 -18.845654 -18.828246 -18.826290 -18.731017 -10.007393 -10.007192 -10.004898 -9.998457 -9.996792 -9.991154 -9.987224 -9.974121 -9.969803 -9.960842 -9.953928 -9.948319 -9.946866 -9.945546 -9.945064 -9.940998 -9.937075 -9.933456 -9.922569 -9.910124 -9.199410 -9.197652 -7.025599 -7.023583 -7.011430 -7.010655 -7.009545 -7.009293 -1.031790 -1.006182 -1.005773 -0.919179 -0.841282 -0.822492 -0.809880 -0.804728 -0.771209 -0.759897 -0.730282 -0.710390 -0.705451 -0.698438 -0.689423 -0.664987 -0.621503 -0.610177 -0.596180 -0.574272 -0.564475 -0.561747 -0.550723 -0.521645 -0.512038 -0.501179 -0.478257 -0.467826 -0.459944 -0.455229 -0.445850 -0.441220 -0.433795 -0.427280 -0.420916 -0.418663 -0.413587 -0.407940 -0.397149 -0.390779 -0.385774 -0.381549 -0.373657 -0.369050 -0.364227 -0.355273 -0.345555 -0.339578 -0.334973 -0.332203 -0.331168 -0.324820 -0.313116 -0.312189 -0.306024 -0.286092 -0.283140 -0.279868 -0.265563 -0.255791 -0.250469 -0.229205 -0.219697 -0.199051 -0.187282 -0.133864 -0.074782 -0.068201 -0.060656 -0.057656 -0.049320 -0.046272 -0.015597 -0.005019 0.005080 0.036333 0.038027 0.061137 0.067666 0.069827 0.076420 0.085834 0.092293 0.106911 0.114574 0.119880 0.120994 0.129091 0.132904 0.136119 0.143471 0.152623 0.158797 0.165332 0.172661 0.174891 0.179425 0.182941 0.191185 0.196466 0.207166 0.215357 0.225050 0.230130 0.233382 0.243823 0.252147 0.254530 0.260432 0.262173 0.270783 0.276211 0.283850 0.289566 0.296113 0.302707 0.305309 0.308385 0.316260 0.317893 0.320087 0.324809 0.328756 0.332254 0.333800 0.341577 0.346445 0.351721 0.356457 0.357028 0.359924 0.363604 0.366626 0.369945 0.375812 0.379364 0.382457 0.383838 0.388022 0.392430 0.396069 0.406709 0.410041 0.415266 0.418319 0.432854 0.444085 0.448973 0.455054 0.459189 0.465766 0.469076 0.487790 0.496824 0.501472 0.503694 0.507086 0.510883 0.530754 0.538151 0.547811 0.567234 0.576268 0.584486 0.588023 0.595100 0.597918 0.604010 0.620181 0.634038 0.645791 0.662567 0.666882 0.670784 0.678538 0.687600 0.697013 0.700125 0.718313 0.721819 0.726836 0.742787 0.759028 0.776177 0.783118 0.798934 0.803438 0.824357 0.843370 0.854927 0.860344 0.870638 0.875626 0.878347 0.892661 0.899836 0.927519 0.938555 0.950509 0.959224 0.962553 0.970599 0.987824 0.996026 1.002381 1.010809 1.017051 1.034294 1.053767 1.061259 1.069656 1.094005 1.113975 1.137936 1.144658 1.173414 1.197785 1.217621 1.231656 1.240097 1.264651 1.288057 1.298784 1.343085 1.390215 1.417241 1.445429 1.457374 1.678873 1.708568 1.771939 1.799288 5.856112 5.867004 5.886374 5.892610 5.897899 5.904917 8.759999 8.845169 22.215128 22.261083 22.413568 22.477300 22.479194 22.527130 22.534246 22.539307 22.552870 22.560530 22.589637 22.606199 22.653424 22.661815 22.676537 22.685689 22.732187 22.741133 22.748538 22.783013 41.482792 41.521845 41.541382 41.577748 217.654681 217.756161 137.016895 137.016893 29.114741 29.115672 29.116594 29.117714 15.954166 15.957109 15.956247 15.954651 15.956875 15.955453 15.956526 15.956667 15.953360 15.952840 15.952323 15.954121 15.954867 15.954721 15.954079 15.954187 15.953939 15.952617 15.953884 15.952408 21.398415 21.398149 20.478830 20.478942 20.497833 20.498478 20.497775 20.497688 2.548291 2.588053 2.514506 2.588019 1.840476 1.638152 1.718144 2.444190 2.331101 1.728010 1.696897 1.879500 1.970075 1.765494 1.812047 1.955848 1.727528 1.742891 1.512295 1.612640 1.681251 1.865041 1.637114 1.461318 1.506275 1.448470 1.497414 1.485583 1.553482 1.844744 1.350536 1.464750 1.449417 1.392148 1.564256 1.391873 1.584272 1.398627 1.610164 1.283169 1.387348 1.536882 2.033454 1.567093 1.661120 1.357139 1.842512 1.583476 2.085459 2.011493 1.622869 2.062860 1.563585 1.840942 1.987761 2.409919 2.012955 2.450382 1.224533 1.535265 1.671619 1.604831 1.941787 1.773629 2.389369 1.785834 1.489233 1.559956 1.749033 1.706228 2.551514 1.663340 2.433613 2.339061 1.536435 2.053531 2.119520 1.674805 1.855079 1.607272 1.900068 1.572190 1.536502 1.527822 1.628831 1.895869 1.548437 1.872338 1.583919 1.423682 1.690247 1.851587 1.424745 1.601694 1.739342 1.317604 1.599939 1.306414 1.820931 1.858430 1.681608 1.578627 1.055346 1.560565 1.417269 1.342013 1.677310 1.670410 1.438080 1.350258 1.451392 1.633869 1.788824 1.529902 1.389815 1.504587 1.531089 1.529764 1.509526 1.930825 1.719126 1.558170 1.735928 1.788038 1.731373 1.892358 1.647527 2.187996 1.957826 1.632414 2.133939 2.180997 1.741599 1.949809 1.811150 1.831071 1.930509 1.701483 2.126034 2.046447 2.062228 2.115543 1.717975 2.030961 2.251172 1.933409 1.858472 1.896892 2.267483 1.915515 1.713867 2.086954 2.295549 1.894834 2.481611 2.295358 2.369278 2.122013 2.614393 2.172241 2.121411 2.410318 2.996583 2.620131 2.377841 2.174137 2.491971 2.747273 2.912900 3.034194 3.055219 3.176259 2.771824 2.739697 2.607984 2.945470 2.560764 2.147018 2.530376 2.224018 2.637307 2.604004 2.650319 2.676349 2.483219 2.466832 2.623204 2.540559 2.451278 2.942794 2.655253 2.709068 2.789835 2.919476 2.702840 2.693242 2.742069 2.763845 2.911697 2.924950 2.948195 2.901388 2.965687 2.882650 2.869811 3.087765 3.002878 2.965753 2.767067 2.776183 3.117184 2.811244 3.257480 3.090879 3.194145 2.998969 2.685899 2.948882 2.965121 2.890114 2.841934 3.138267 2.884656 2.992676 2.932644 3.081892 3.026840 3.032890 5.123143 5.162702 5.388702 5.371491 16.518694 16.516272 16.538597 16.564221 16.560934 16.522775 34.835964 34.895086 57.407884 57.408393 57.408290 57.411987 57.405524 57.403466 57.404051 57.407148 57.392341 57.407215 57.394027 57.395328 57.396676 57.405511 57.400196 57.404854 57.395087 57.383559 57.385227 57.389159 105.845793 105.842681 105.841013 105.842428 561.878221 561.990128 1.981156005963D+03 PT6464.500S 2018-04-10T03:12:33.000+02:00 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.039273 0.001607 -0.251852 -0.277944 -0.406741 -0.202430 0.358776 0.166788 0.169416 0.184011 0.250075 -0.459813 -0.258713 -0.312283 -0.532061 -0.555430 -0.484716 0.343893 -0.387254 0.127574 0.540203 -0.365173 -0.303428 -0.188202 -0.221608 -0.157264 0.247080 0.227167 0.269916 0.202117 0.296870 0.289773 0.236551 0.254561 0.256838 0.278593 0.257843 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22400 0.97483 1.00993 1.09324 0.92420 1.80134 1.79711 1.78878 0.22715 0.22806 0.22847 0.90844 0.84825 0.74511 0.90976 0.86506 0.69051 0.74384 1.22402 0.97465 1.01031 1.08937 0.92844 1.78248 1.80178 1.80319 0.22885 0.22775 0.22730 0.66584 0.90706 0.92859 0.57476 0.95670 0.96867 1.13229 0.85935 0.94615 0.90790 1.17802 1.01372 1.25335 0.34106 0.19038 0.44434 1.13237 0.85927 0.94734 0.91876 0.98032 1.27983 1.15935 0.19577 0.44006 0.33550 1.13231 0.85943 0.95040 0.89711 1.16381 0.99118 1.29977 0.37139 0.23066 0.51559 1.13256 0.85913 0.97672 0.87033 1.14268 1.23628 0.97347 0.31525 0.37796 0.36439 1.17436 0.81372 0.75279 0.42297 0.90018 0.91723 0.76410 -0.14150 -0.13419 0.18863 1.17424 0.81383 0.74476 0.47627 0.89955 0.91450 0.82963 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0.81401 0.77392 0.25468 0.77515 0.85246 0.92051 -0.06622 0.12616 -0.12104 1.17442 0.81394 0.73812 0.72618 0.92294 0.83125 0.80087 0.07151 0.19066 0.03082 1.17431 0.81417 0.74905 0.51678 0.92216 0.82493 0.89208 0.03326 0.22144 0.15162 1.17436 0.81406 0.75308 0.51330 0.90687 0.81286 0.90451 0.04319 0.16021 0.11264 1.17437 0.81408 0.75101 0.53923 0.90057 0.81594 0.90160 0.01237 0.20717 0.11152 1.17447 0.81403 0.74725 0.64978 0.76200 0.85815 0.92405 -0.03688 0.18471 0.02994 0.51076 0.25283 0.51719 0.24205 0.51503 0.22310 0.51733 0.26392 0.50479 0.20115 0.50595 0.20886 0.51191 0.25741 0.50999 0.23507 0.51562 0.21842 0.50639 0.20988 0.51055 0.22949 0.48185 0.15218 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.008092 -0.043603 -0.266569 -0.248569 -0.411639 -0.248783 0.341711 0.207529 0.202128 0.200793 0.226153 -0.507350 -0.316485 -0.338043 -0.509611 -0.522357 -0.437571 0.323858 -0.362261 0.155473 0.495962 -0.300712 -0.299802 -0.195074 -0.227856 -0.107490 0.236405 0.240761 0.261867 0.218748 0.294059 0.285183 0.230680 0.254939 0.265962 0.283729 0.259961 0.365967 0.00000 -2.25094318e+00 1.91976624e+00 1.56103229e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7213 4.8796 3.9677 8.5022 -208.4158 -153.0458 -162.7540 16.4584 -0.7239 -3.8885 -33.6773 21.6927 11.9846 16.4584 -0.7239 -3.8885 139.3784 196.1473 47.6898 -33.2533 157.7308 26.4504 58.6983 4.4581 50.9295 -7.2918 -14909.6678 -4208.4886 -950.5909 61.8369 10.2975 -457.6568 1.8687 -211.9395 -77.2207 -3705.2721 -2301.8441 -996.1719 -167.7263 -47.4157 -149.7297 0 -1988.7815137 5.941E-9 3.188E-5 -25.0382116,16.1279913,8.9102203,12.2364148,-0.5382129,-2.8910405 C01 [X(C20H12Cl2O4)] -2.2509432 1.9197662 1.5610323 @ -0.000004035 -0.000006179 -0.000002875 0.000032928 0.000006604 -0.000003323 0.000003926 0.000025335 0.000023529 0.000068253 -0.000038053 0.000069170 0.000005367 -0.000052443 -0.000009332 0.000003002 -0.000007107 -0.000005113 -0.000001591 0.000106062 0.000040953 0.000055977 -0.000073948 0.000000224 -0.000007258 -0.000037498 0.000014049 -0.000004888 -0.000025588 -0.000003775 -0.000042213 -0.000035073 -0.000019878 -0.000040693 0.000004774 -0.000118784 0.000011039 0.000070358 -0.000017955 -0.000004103 0.000055783 -0.000004921 0.000006513 0.000034336 -0.000003346 0.000037397 -0.000012978 -0.000009000 0.000000800 0.000020853 -0.000011222 -0.000014792 -0.000032992 0.000002163 0.000057160 -0.000015247 -0.000018218 -0.000060821 0.000042755 0.000049777 -0.000048538 0.000002281 -0.000012178 -0.000000484 -0.000043797 0.000083544 0.000012875 0.000001561 0.000007308 -0.000054930 0.000013756 -0.000060296 -0.000052358 -0.000000371 -0.000016637 0.000074572 0.000005658 0.000009236 0.000001245 0.000004625 0.000013533 0.000008942 -0.000016022 0.000000743 -0.000001310 -0.000012089 -0.000004301 0.000001054 -0.000009061 0.000001544 -0.000004954 -0.000005748 0.000001690 -0.000017359 0.000007552 0.000006493 0.000012678 -0.000018028 0.000002489 -0.000011214 0.000018133 0.000009585 -0.000018037 0.000000431 -0.000014656 0.000010164 -0.000006553 0.000009482 0.000006642 0.000004299 -0.000010900 -0.000020959 0.000023621 0.000001199 375.1175999999997 AuxInfo=1/0/N:25,17,19,13,14,23,24,15,16,12,26,18,20,8,9,7,22,21,10,11,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:38ClClOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s9;s4s7;s8;s9;s10;s11;s13;s5s15s17;s14;s6s16s19;s4;s1s21;s21;s22;s23;s2s24s25;s12;s12;s13;s14;s15;s16;s17;s19;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000292388 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H12Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.1175999999997 0 1 AuxInfo=1/0/N:25,17,19,13,14,23,24,15,16,12,26,18,20,8,9,7,22,21,10,11,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:38ClClOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s9;s4s7;s8;s9;s10;s11;s13;s5s15s17;s14;s6s16s19;s4;s1s21;s21;s22;s23;s2s24s25;s12;s12;s13;s14;s15;s16;s17;s19;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13616.inp" -scrdir="/scratch/" chk=000292388-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 000292388 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000052 0.039017 0.010518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.012797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2360.2642125793 300 696 300 99 99 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 38 38 38 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 0 375.1175999999997 AuxInfo=1/0/N:25,17,19,13,14,23,24,15,16,12,26,18,20,8,9,7,22,21,10,11,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:38ClClOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s9;s4s7;s8;s9;s10;s11;s13;s5s15s17;s14;s6s16s19;s4;s1s21;s21;s22;s23;s2s24s25;s12;s12;s13;s14;s15;s16;s17;s19;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553164 0.000000 6.968841 11.083626 0.000000 2.953760 6.036465 5.062480 0.000000 7.506410 11.693874 4.757098 6.705307 0.000000 9.489191 12.744473 4.787969 7.441885 9.537278 0.000000 4.996191 8.319865 2.863309 2.421105 5.697389 5.625428 0.000000 5.123229 8.895618 2.463590 3.057026 4.246159 6.430639 1.453775 0.000000 5.918225 9.266291 2.490556 3.479988 6.454335 4.223388 1.403406 2.471605 0.000000 6.180263 10.298282 1.395767 4.388968 3.667925 6.050438 2.488098 1.432118 2.847979 0.000000 6.867903 10.647491 1.414384 4.717164 6.056252 3.648181 2.483383 2.854530 1.466858 2.439287 0.000000 4.429910 6.911873 4.372103 1.483971 6.607948 6.590009 1.511539 2.546187 2.548535 3.857466 3.887764 0.000000 4.724213 8.351253 3.730216 3.092341 3.736481 7.852657 2.545344 1.426906 3.803275 2.434156 4.278207 2.977322 0.000000 6.385848 9.182115 3.777227 3.952259 7.909786 3.664203 2.536619 3.846111 1.457624 4.300573 2.470767 3.038251 5.077104 0.000000 6.807053 11.101653 2.372030 5.405219 2.385750 7.156725 3.795823 2.489932 4.249118 1.402530 3.685487 5.034579 2.837284 5.698924 0.000000 7.967996 11.702791 2.374035 5.894589 7.125325 2.413991 3.762398 4.228311 2.507637 3.662922 1.375768 5.053241 5.649521 2.860295 4.743230 0.000000 5.491874 9.294531 4.200189 4.392748 2.474617 8.744603 3.821094 2.467788 4.937989 2.805464 5.097521 4.377015 1.400632 6.304062 2.463267 6.412416 0.000000 6.495563 10.640135 3.663623 5.395877 1.395617 8.433941 4.303890 2.851504 5.110693 2.415333 4.852608 5.232121 2.442026 6.559658 1.408787 6.026192 1.424736 0.000000 7.540207 10.365167 4.232309 5.282554 8.764015 2.413868 3.782106 4.946841 2.477894 5.096393 2.818087 4.412330 6.272722 1.375088 6.439839 2.497069 7.409305 7.475286 0.000000 8.339867 11.644315 3.737944 6.204571 8.485045 1.283558 4.341935 5.178446 2.940072 4.906560 2.469223 5.336683 6.594473 2.503590 6.100482 1.464473 7.533644 7.315919 1.482463 0.000000 2.797738 4.641145 6.447297 1.398690 7.741532 8.563084 3.726057 4.353288 4.742451 5.730790 6.057321 2.460391 4.123948 4.973966 6.675354 7.190873 5.332001 6.497490 6.284104 7.360971 0.000000 1.810584 4.092928 7.318370 2.398597 8.158783 9.532991 4.813090 5.237394 5.812977 6.536695 7.028196 3.750657 4.831227 6.074695 7.337636 8.152087 5.840673 7.027807 7.326079 8.356073 1.421468 0.000000 4.110236 4.109137 7.230945 2.497809 8.636588 8.997273 4.381068 5.155121 5.320115 6.567841 6.727726 2.893155 4.943895 5.339247 7.560997 7.805275 6.176158 7.383900 6.622920 7.830035 1.417763 2.440105 0.000000 2.779308 2.787885 8.700965 3.705243 9.345251 10.743289 6.121515 6.572154 7.108740 7.901296 8.376186 4.925506 6.069990 7.245955 8.671216 9.477268 7.013425 8.270799 8.474204 9.593399 2.465954 1.404878 2.832453 0.000000 4.628618 2.795035 8.632174 3.771475 9.771868 10.272796 5.789228 6.510101 6.713177 7.931838 8.128970 4.305943 6.163453 6.641060 8.866902 9.183914 7.300002 8.581349 7.874295 9.140712 2.460317 2.818060 1.413020 2.457683 0.000000 4.088074 1.819822 9.264980 4.217241 10.075093 11.060472 6.509931 7.099138 7.474591 8.497851 8.840857 5.125227 6.628092 7.470071 9.341576 9.918916 7.650806 8.958221 8.697180 9.925712 2.821337 2.419754 2.429907 1.410200 1.405128 0.000000 4.923252 6.825179 4.822031 2.121245 6.462959 7.349389 2.162195 2.776000 3.310689 4.125571 4.525057 1.109929 2.838785 3.886112 5.142765 5.734340 4.157077 5.143551 5.229021 6.100207 2.727842 4.052364 2.823330 5.084154 4.165288 5.106945 0.000000 4.963322 6.846872 4.914244 2.122921 7.642603 6.248143 2.181306 3.480296 2.677474 4.659754 4.133663 1.102388 4.065218 2.595829 5.932211 5.090080 5.462390 6.256390 3.915683 5.066350 2.742623 4.082348 2.823462 5.114129 4.173017 5.127763 1.792649 0.000000 4.133005 7.302941 4.632295 2.500467 4.622807 8.376086 2.790932 2.181653 4.180089 3.430964 4.950337 2.625632 1.092576 5.255611 3.929229 6.321026 2.154158 3.428291 6.555892 7.095672 3.262966 3.966394 4.023204 5.118294 5.164334 5.608959 2.325502 3.708943 0.000000 6.022151 8.273436 4.681702 3.550289 8.453863 4.542553 2.799058 4.239749 2.207233 4.979784 3.471817 2.712213 5.272885 1.094207 6.376949 3.954260 6.602935 7.069638 2.131435 3.486859 4.327004 5.462330 4.523083 6.516381 5.749287 6.618022 3.565626 1.940900 5.222856 0.000000 7.734948 12.169429 2.589561 6.406326 2.611621 7.171099 4.661162 3.475672 4.867508 2.173221 4.002928 5.996399 3.929023 6.268968 1.091750 4.808426 3.456567 2.180364 6.820758 6.248001 7.708744 8.356695 8.603960 9.705754 9.925908 10.401955 6.148507 6.828835 5.020892 7.060955 0.000000 8.748469 12.706414 2.587240 6.813173 7.119530 2.685100 4.633115 4.840933 3.495737 3.981335 2.149943 6.010698 6.217676 3.953482 4.803647 1.093207 6.786585 6.177255 3.492864 2.207259 8.147542 9.062052 8.813574 10.414028 10.202709 10.910225 6.637383 6.130620 7.004770 5.047402 4.618052 0.000000 5.588250 9.111644 5.296483 4.857722 2.740411 9.815546 4.711141 3.458542 5.920195 3.901952 6.172923 5.015542 2.169095 7.236141 3.454716 7.498902 1.096578 2.192724 8.397429 8.592357 5.568152 5.916859 6.366703 6.948493 7.340048 7.582905 4.662057 6.111689 2.480874 7.434633 4.361841 7.882883 0.000000 8.084840 10.507015 5.326536 5.900311 9.842566 2.637995 4.690704 5.944901 3.479170 6.176568 3.912688 5.083286 7.222718 2.159181 7.529111 3.475748 8.412010 8.540479 1.095552 2.198873 6.739415 7.759269 6.947177 8.800858 8.092831 8.930941 5.897163 4.396459 7.409622 2.475455 7.915245 4.382518 9.371799 0.000000 4.984303 4.957055 6.915954 2.783464 8.619463 8.497506 4.074759 4.966325 4.920393 6.344419 6.340330 2.576679 4.913335 4.868215 7.403676 7.371669 6.197330 7.331127 6.128076 7.347763 2.187122 3.439977 1.093226 3.925524 2.162021 3.413839 2.335440 2.308684 4.094421 4.046463 8.419482 8.391618 6.484978 6.438066 0.000000 2.907401 2.927311 9.432647 4.570160 9.822333 11.530367 6.984291 7.338477 7.959957 8.608806 9.165411 5.887150 6.773684 8.125101 9.293724 10.256693 7.595728 8.831641 9.319071 10.398319 3.453998 2.171871 3.925157 1.092710 3.449558 2.185683 6.084206 6.118899 5.858381 7.430812 10.305664 11.160127 7.451182 9.642181 5.018233 0.000000 5.721829 2.930760 9.327179 4.670376 10.537933 10.750989 6.469832 7.246507 7.333454 8.665283 8.769451 4.959163 6.927565 7.157867 9.621865 9.779792 8.065502 9.347832 8.341748 9.656002 3.450668 3.911281 2.179626 3.446761 1.093231 2.175202 4.693281 4.692747 5.935046 6.215378 10.677425 10.816173 8.093883 8.478909 2.489328 4.351756 0.000000 7.469934 11.458564 5.591238 6.879522 0.989598 10.377901 6.170465 4.725448 7.074235 4.396151 6.827944 6.898833 3.931682 8.514013 3.234512 7.964533 2.543079 1.985160 9.457877 9.284277 7.779918 8.100815 8.650465 9.195571 9.689846 9.921257 6.657065 7.971231 4.645957 8.963861 3.585725 8.025637 2.386021 10.519304 8.699548 9.619959 10.449437 0.000000 C20H12Cl2O4 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 0 375.1175999999997 AuxInfo=1/0/N:25,17,19,13,14,23,24,15,16,12,26,18,20,8,9,7,22,21,10,11,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:38ClClOOOO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s9;s4s7;s8;s9;s10;s11;s13;s5s15s17;s14;s6s16s19;s4;s1s21;s21;s22;s23;s2s24s25;s12;s12;s13;s14;s15;s16;s17;s19;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2321107 0.0894465 0.0704241 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= 17766 NPrTT= 90680 LenC2= 14141 LenP2D= 43594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1988.37400056973 -1987.41867145655 0.955329113178 -1988.04284387057 -0.624172414017 -1987.01911946117 1.023724409391 -1988.69714313093 -1.678023669756 -1988.69507813270 0.002064998228 -1988.77308229995 -0.078004167251 -1988.78017397914 -0.007091679185 -1988.78130054008 -0.001126560940 -1988.78148428150 -0.000183741421 -1988.78152929077 -0.000045009272 -1988.78153198277 -0.000002691997 -1988.78156322385 -0.000031241078 -1988.78156589025 -0.000002666408 -1988.78153156448 0.000034325773 -1988.78157345819 -0.000041893711 -1988.78157528151 -0.000001823317 -1988.78157529125 -0.000000009743 -1988.78157529173 -0.000000000475 -1988.78157529182 -0.000000000093 -1988.78157529181 0.000000000011 -1988.78157529 21 1.981155828782e+03 -9.397951207040e+03 3.067749590387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 402653184 MDV= 402467411 LenX= 402467411 LenY= 402376970 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652500 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= 690000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 1.92D+03 2.83D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 5.72D+02 4.51D+00. 114 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.08D+00 1.58D-01. 114 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.66D-03 5.12D-03. 107 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.07D-06 7.79D-05. 24 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.62D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.11D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-13 Solved reduced A of dimension 590 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.015 53.636 384.812 -35.163 -0.246 151.356 738.886 306.1751116 .833 -121.303 -48.226 295.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6369.600S 2018-04-10T03:39:15.000+02:00 -100.72062 -100.71869 -18.84566 -18.82825 -18.82629 -18.73102 -10.00740 -10.00719 -10.00491 -9.99844 -9.99679 -9.99117 -9.98722 -9.97412 -9.96980 -9.96083 -9.95393 -9.94832 -9.94687 -9.94555 -9.94506 -9.94100 -9.93707 -9.93346 -9.92256 -9.91011 -9.19942 -9.19766 -7.02561 -7.02359 -7.01144 -7.01066 -7.00955 -7.00930 -1.03179 -1.00618 -1.00578 -0.91918 -0.84129 -0.82249 -0.80988 -0.80473 -0.77121 -0.75990 -0.73028 -0.71039 -0.70545 -0.69844 -0.68942 -0.66499 -0.62150 -0.61018 -0.59618 -0.57427 -0.56447 -0.56175 -0.55072 -0.52165 -0.51204 -0.50118 -0.47826 -0.46783 -0.45994 -0.45523 -0.44585 -0.44122 -0.43380 -0.42728 -0.42091 -0.41866 -0.41359 -0.40794 -0.39715 -0.39078 -0.38577 -0.38155 -0.37366 -0.36905 -0.36423 -0.35527 -0.34555 -0.33958 -0.33497 -0.33220 -0.33117 -0.32482 -0.31312 -0.31219 -0.30602 -0.28610 -0.28314 -0.27987 -0.26556 -0.25579 -0.25047 -0.22921 -0.21970 -0.19905 -0.18728 -0.13386 -0.07479 -0.06820 -0.06066 -0.05765 -0.04932 -0.04626 -0.01560 -0.00502 0.00508 0.03633 0.03802 0.06114 0.06766 0.06983 0.07643 0.08584 0.09229 0.10692 0.11457 0.11988 0.12099 0.12909 0.13290 0.13612 0.14348 0.15261 0.15880 0.16533 0.17267 0.17487 0.17942 0.18292 0.19118 0.19648 0.20719 0.21535 0.22506 0.23015 0.23337 0.24382 0.25214 0.25450 0.26042 0.26216 0.27079 0.27622 0.28383 0.28959 0.29611 0.30269 0.30531 0.30841 0.31624 0.31789 0.32008 0.32481 0.32875 0.33224 0.33379 0.34156 0.34648 0.35173 0.35644 0.35701 0.35993 0.36360 0.36661 0.36996 0.37584 0.37935 0.38246 0.38382 0.38804 0.39241 0.39610 0.40668 0.41002 0.41525 0.41829 0.43286 0.44411 0.44898 0.45505 0.45917 0.46577 0.46906 0.48778 0.49684 0.50147 0.50368 0.50708 0.51088 0.53074 0.53815 0.54783 0.56723 0.57627 0.58448 0.58800 0.59510 0.59791 0.60399 0.62017 0.63403 0.64579 0.66256 0.66688 0.67078 0.67855 0.68760 0.69699 0.70012 0.71831 0.72181 0.72682 0.74278 0.75903 0.77616 0.78311 0.79891 0.80343 0.82435 0.84337 0.85491 0.86034 0.87062 0.87562 0.87837 0.89264 0.89982 0.92754 0.93855 0.95051 0.95924 0.96253 0.97059 0.98782 0.99602 1.00238 1.01080 1.01704 1.03428 1.05375 1.06127 1.06968 1.09401 1.11396 1.13791 1.14463 1.17341 1.19779 1.21759 1.23167 1.24009 1.26462 1.28806 1.29878 1.34309 1.39023 1.41722 1.44544 1.45736 1.67886 1.70857 1.77193 1.79927 5.85610 5.86698 5.88637 5.89260 5.89789 5.90489 8.75999 8.84516 22.21512 22.26108 22.41357 22.47730 22.47919 22.52713 22.53425 22.53930 22.55288 22.56053 22.58964 22.60619 22.65342 22.66182 22.67653 22.68570 22.73219 22.74113 22.74854 22.78302 41.48280 41.52184 41.54137 41.57775 217.65468 217.75616 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.008042 -0.043608 -0.266583 -0.248438 -0.411638 -0.248785 0.341513 0.207576 0.202128 0.200787 0.226218 -0.507362 -0.316489 -0.337927 -0.509667 -0.522260 -0.437563 0.323982 -0.362263 0.155362 0.495779 -0.300479 -0.300074 -0.195192 -0.227747 -0.107478 0.236431 0.240746 0.261886 0.218675 0.294090 0.285140 0.230658 0.254934 0.266021 0.283765 0.259932 0.365972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C -0.008042 -0.043608 -0.266583 -0.248438 -0.045666 -0.248785 0.341513 0.207576 0.202128 0.200787 0.226218 -0.030186 -0.054602 -0.119252 -0.215577 -0.237120 -0.206905 0.323982 -0.107329 0.155362 0.495779 -0.300479 -0.034053 0.088574 0.032184 -0.107478 0.00000 1.91575694e+00 2.22583464e+00 -1.60155629e+00 3.58014609e+02 5.36357172e+01 3.84812113e+02 -3.51629434e+01 -2.46184275e-01 1.51356347e+02 -3.3061 -0.0014 0.0011 0.0013 2.2288 3.8888 14.1996 15.9848 30.5352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1958 15.9411 30.4941 56.2042 73.5074 77.4732 92.5959 114.7409 138.7545 164.6880 172.9933 178.1379 195.4524 225.3453 252.1432 284.2388 299.2333 310.5269 327.6080 332.6708 349.9084 367.6860 384.3017 392.6939 414.8016 425.5312 439.5399 451.9179 469.8135 483.0653 525.6781 545.4153 548.0445 574.8902 579.6029 610.5255 611.4399 630.7571 645.6185 681.8957 698.9900 711.8711 722.4929 739.0423 748.2695 766.5176 793.5940 796.8124 804.0791 817.6580 855.6752 865.0301 866.2917 874.0107 896.0121 926.2569 927.5331 944.9993 957.5372 971.2177 1029.9247 1034.5873 1044.4405 1086.0548 1095.1947 1110.0817 1144.3379 1150.3535 1168.3241 1191.0782 1205.9136 1218.7038 1226.1789 1248.7358 1255.3207 1287.9042 1296.8504 1329.4062 1354.1344 1366.3175 1381.0296 1384.8390 1388.9395 1430.1199 1448.5791 1459.9878 1490.5888 1500.6996 1510.9176 1555.5995 1563.0740 1569.5742 1582.8293 1593.5534 1617.3409 1653.8298 2967.8948 3063.0055 3132.8181 3140.1064 3161.1736 3166.7070 3179.5082 3179.6695 3180.2406 3182.8769 3193.4411 3581.9747 10.9278 10.6563 8.3262 7.0231 5.9520 6.0231 8.3333 9.7062 8.3125 6.0329 6.3816 10.2677 7.5638 7.5215 6.6075 4.7626 4.9465 5.7811 7.1498 8.3270 5.0086 11.3025 1.1291 10.0267 5.3146 3.1070 3.2495 3.0685 5.5469 5.3772 4.4688 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