Gaussian 09 GINC-KIMIK2073 CBGUSER 000216334 EM64L-G09RevD.01 22-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 351.67859999999973 0 1 AuxInfo=1/0/N:20,17,24,25,22,23,16,13,21,12,18,9,14,26,19,15,8,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:39ClOO1O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s5s7;s4s5s8;s7;s8;s9;s2s12;s13s15;s14;s6s14;s2;s17;s6s20;s19;s19;s22;s23;s1s24s25;s9;s9;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1860.inp" -scrdir="/scratch/" chk=000216334.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 000216334 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 35 16 16 16 14 14 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 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 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 (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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 15 19 10 11 9 10 11 18 21 8 10 12 11 13 14 27 28 15 29 16 30 17 18 16 31 20 32 33 22 23 21 34 35 24 36 25 37 26 38 26 39 1.7212 1.3816 1.4061 1.2036 1.2015 1.4813 1.4337 1.45 1.3571 1.3585 1.4214 1.5124 1.3749 1.493 1.3859 1.5057 1.1171 1.1178 1.4182 1.0904 1.4041 1.0928 1.4024 1.409 1.4019 1.091 1.396 1.0945 1.0979 1.3995 1.4007 1.4052 1.0873 1.0961 1.3964 1.0893 1.3959 1.0899 1.3995 1.0918 1.3998 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 10 18 8 8 10 7 7 11 5 5 5 14 14 27 3 3 5 4 4 5 7 7 15 8 8 16 9 9 17 2 2 12 13 13 15 14 14 20 6 6 14 2 2 22 17 17 21 6 6 20 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 10 11 11 21 10 12 12 11 13 13 14 27 28 27 28 28 5 7 7 5 8 8 15 29 29 16 30 30 17 18 18 12 16 16 15 31 31 20 32 32 14 33 33 22 23 23 21 34 34 20 35 35 24 36 36 25 37 37 26 38 38 26 39 39 24 25 25 119.6107 123.6605 123.3378 112.716 118.1672 108.6986 122.0749 129.2265 109.3339 121.1095 129.556 110.9558 108.5873 108.1839 110.6153 111.2815 107.0812 125.0646 130.3625 104.5716 123.6314 131.7201 104.6404 115.961 121.9896 122.0443 118.27 121.0422 120.6873 120.6972 120.8034 118.4987 123.8693 113.0199 123.053 119.5302 120.9345 119.5351 119.303 120.0067 120.6866 122.6085 116.0322 121.3589 121.7725 114.7721 123.1832 118.7271 120.7365 120.5364 122.6882 115.9457 121.3659 118.1556 120.9101 120.9296 118.1869 120.2527 121.558 119.1217 120.4088 120.4691 119.0832 120.4307 120.4857 118.8684 118.8637 122.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 10 10 10 11 11 11 9 9 11 11 9 9 10 10 21 21 18 18 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 11 11 5 5 27 27 28 28 7 7 29 29 8 8 30 30 9 9 18 18 9 9 17 17 2 2 12 12 14 14 32 32 2 2 23 23 2 2 22 22 17 17 34 34 19 19 36 36 19 19 37 37 22 22 38 38 23 23 39 39 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 19 19 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 18 21 21 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 16 22 23 14 27 28 14 27 28 3 7 3 7 4 8 4 8 14 33 20 35 11 13 11 13 3 5 3 5 15 29 15 29 4 5 4 5 16 30 16 30 17 18 17 18 17 18 2 16 2 16 15 31 15 31 20 32 20 32 6 33 6 33 13 31 13 31 21 34 21 34 24 36 24 36 25 37 25 37 6 35 6 35 26 38 26 38 26 39 26 39 1 25 1 25 1 24 1 24 -17.2798 165.4157 -54.6485 131.1653 77.6779 -44.0962 -159.986 -95.7332 142.4927 26.6029 4.3173 -176.0679 178.3521 -2.033 -4.919 176.0088 -178.9761 1.9517 0.3875 -179.3918 0.2957 -179.8508 -0.152 -179.8952 179.7958 0.0526 -179.1196 1.2942 0.9375 -178.6487 0.2518 -178.944 -179.812 0.9921 179.9954 -1.0396 -0.2897 178.6753 -0.3275 179.9006 179.9868 0.2148 -80.1863 99.5091 40.3942 -139.9104 159.2963 -21.0083 -177.3333 -0.2934 1.8621 178.902 0.2851 -179.8533 -179.9421 -0.0805 -179.4213 1.2801 0.8764 -178.4222 179.3219 -0.9103 -0.9762 178.7916 177.357 -2.5066 0.0272 -179.8363 -0.2454 179.8544 179.0483 -0.8519 -173.8132 5.4085 -0.1225 179.0992 173.8948 -5.5443 -0.1992 -179.6383 -0.3634 179.7909 179.5371 -0.3087 0.1896 179.9591 -179.032 0.7375 0.4439 -179.7513 179.8753 -0.32 179.9996 0.0626 0.2302 -179.7067 179.6743 -0.3887 -0.1303 179.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 17391 NPrTT= 89837 LenC2= 13773 LenP2D= 43040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00427 0.00709 0.00856 0.01108 0.01223 0.01473 0.01631 0.01708 0.01968 0.01999 0.02023 0.02028 0.02048 0.02057 0.02077 0.02082 0.02089 0.02092 0.02102 0.02105 0.02111 0.02114 0.02117 0.02121 0.02124 0.02130 0.02156 0.02174 0.02199 0.02210 0.02652 0.03822 0.04280 0.05281 0.06410 0.10080 0.13224 0.15646 0.15871 0.15984 0.16000 0.16000 0.16001 0.16004 0.16007 0.16020 0.16074 0.16215 0.18732 0.21693 0.22048 0.22174 0.22504 0.22709 0.23282 0.23542 0.23589 0.23673 0.24302 0.24566 0.24760 0.24994 0.25002 0.25021 0.25037 0.25055 0.25770 0.28440 0.30543 0.31874 0.31926 0.32078 0.32469 0.33911 0.34119 0.34152 0.34300 0.34499 0.34589 0.34616 0.34682 0.34775 0.34870 0.34960 0.35181 0.35213 0.35782 0.37089 0.40187 0.41046 0.41332 0.41824 0.42063 0.43486 0.43803 0.44612 0.44834 0.45131 0.45535 0.45670 0.45886 0.46550 0.47390 0.48741 0.49916 0.51573 0.52557 0.53290 0.81927 1.03648 RFO step: Lambda=-1.87473323D-08. 1 2 0.00097970 0.00000036 0.00000018 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.44075 2.65982 2.68823 2.37638 2.37236 2.78913 2.68451 2.70831 2.58143 2.58197 2.67681 2.83694 2.64466 2.82039 2.65535 2.88067 2.08700 2.08631 2.68696 2.06659 2.66966 2.06743 2.67918 2.67977 2.68241 2.06668 2.66769 2.07110 2.07346 2.67130 2.66543 2.67341 2.06837 2.07136 2.66773 2.06768 2.66800 2.06634 2.66326 2.06640 2.66290 2.06635 2.11913 2.16665 2.15953 1.95680 2.04591 1.89318 2.13482 2.25518 1.89494 2.10843 2.27976 1.97322 1.87022 1.86000 1.92713 1.92722 1.90327 2.18547 2.25779 1.83992 2.17301 2.27017 1.83994 2.03477 2.11342 2.13492 2.06049 2.10933 2.11336 2.11789 2.10720 2.05809 2.15137 2.00545 2.12471 2.10305 2.11870 2.06143 2.07778 2.09094 2.11442 2.16087 2.02256 2.09973 2.13353 2.02881 2.11665 2.07243 2.11344 2.09731 2.15128 2.02082 2.11108 2.08159 2.10865 2.09285 2.08566 2.08499 2.11253 2.07988 2.10000 2.10327 2.07703 2.10282 2.10333 2.07814 2.07961 2.12542 -0.43641 2.76602 -0.79392 2.44491 1.46753 -0.65973 -2.69531 -1.65049 2.50543 0.46984 0.02050 -3.12178 3.14094 -0.00134 -0.03086 3.12124 3.13178 0.00070 -0.00148 -3.13542 0.00015 -3.14000 -0.00111 -3.13283 3.13685 0.00513 -3.14083 0.00149 0.00473 -3.13614 0.00680 -3.12138 -3.13923 0.01577 -3.12999 0.00029 0.00044 3.13072 -0.01075 3.13657 -3.14002 0.00730 -1.43876 1.70701 0.65623 -2.48119 2.76245 -0.37497 -3.08985 -0.01314 0.03815 3.11486 0.00446 -3.13793 3.14031 -0.00208 -3.14063 0.01165 -0.00310 -3.13400 3.14054 -0.00902 0.00298 3.13661 3.08953 -0.05129 0.00774 -3.13307 0.00192 3.14027 3.13268 -0.01216 -3.05786 0.06937 -0.01833 3.10890 3.05807 -0.07952 0.01270 -3.12489 -0.00041 3.13966 -3.13879 0.00128 0.00986 3.14133 -3.11749 0.01397 0.00127 3.13971 3.13880 -0.00595 3.14150 0.00399 0.01005 -3.12746 3.13606 -0.00962 -0.00238 3.13513 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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-0.00005 0.00003 -0.00004 0.00003 0.00009 0.00001 0.00004 -0.00003 -0.00011 -0.00001 -0.00001 0.00003 -0.00004 0.00005 -0.00011 0.00010 -0.00004 0.00002 0.00008 0.00003 -0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00008 -0.00006 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00009 -0.00006 0.00000 -0.00002 0.00000 0.00005 -0.00009 0.00004 -0.00005 0.00004 0.00001 0.00000 -0.00004 0.00005 0.00002 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00012 0.00020 -0.00013 -0.00018 -0.00104 -0.00110 -0.00111 -0.00143 -0.00149 -0.00150 -0.00018 -0.00015 0.00017 0.00020 0.00020 0.00016 -0.00014 -0.00019 -0.00001 0.00001 -0.00005 0.00008 0.00001 0.00000 0.00001 0.00001 -0.00009 -0.00012 -0.00009 -0.00012 -0.00003 0.00001 -0.00003 0.00001 0.00006 0.00011 0.00006 0.00011 0.00003 -0.00004 0.00002 -0.00005 -0.00006 -0.00006 0.00005 0.00005 0.00003 0.00003 0.00011 0.00002 0.00007 -0.00002 -0.00004 -0.00009 0.00003 -0.00002 -0.00004 0.00014 -0.00004 0.00013 0.00005 0.00003 0.00005 0.00003 -0.00006 -0.00001 0.00001 0.00007 -0.00001 0.00001 -0.00018 -0.00017 0.00000 -0.00001 0.00005 0.00004 0.00003 0.00000 -0.00002 -0.00005 0.00005 -0.00008 0.00004 -0.00009 -0.00005 -0.00006 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00007 0.00002 0.00004 -0.00001 3.44065 2.65980 2.68822 2.37641 2.37232 2.78918 2.68440 2.70841 2.58139 2.58199 2.67689 2.83696 2.64462 2.82032 2.65534 2.88069 2.08700 2.08633 2.68696 2.06659 2.66966 2.06743 2.67915 2.67979 2.68240 2.06667 2.66769 2.07109 2.07346 2.67131 2.66541 2.67338 2.06836 2.07136 2.66774 2.06767 2.66803 2.06634 2.66325 2.06638 2.66288 2.06633 2.11914 2.16673 2.15947 1.95678 2.04591 1.89315 2.13483 2.25519 1.89493 2.10840 2.27980 1.97322 1.87031 1.85994 1.92713 1.92720 1.90327 2.18552 2.25770 1.83996 2.17296 2.27021 1.83996 2.03476 2.11338 2.13496 2.06050 2.10930 2.11337 2.11793 2.10714 2.05810 2.15140 2.00540 2.12473 2.10305 2.11874 2.06140 2.07776 2.09094 2.11443 2.16086 2.02254 2.09976 2.13352 2.02881 2.11666 2.07245 2.11343 2.09731 2.15128 2.02079 2.11112 2.08161 2.10862 2.09287 2.08564 2.08499 2.11254 2.07983 2.10001 2.10330 2.07702 2.10283 2.10333 2.07812 2.07958 2.12547 -0.43628 2.76622 -0.79405 2.44473 1.46649 -0.66082 -2.69642 -1.65193 2.50394 0.46834 0.02031 -3.12194 3.14110 -0.00115 -0.03066 3.12139 3.13164 0.00050 -0.00149 -3.13542 0.00010 -3.13992 -0.00110 -3.13282 3.13687 0.00514 -3.14091 0.00137 0.00464 -3.13626 0.00677 -3.12137 -3.13926 0.01578 -3.12993 0.00040 0.00050 3.13083 -0.01072 3.13653 -3.13999 0.00726 -1.43882 1.70695 0.65627 -2.48114 2.76247 -0.37494 -3.08974 -0.01312 0.03822 3.11484 0.00442 -3.13803 3.14035 -0.00210 -3.14066 0.01179 -0.00314 -3.13387 3.14058 -0.00899 0.00303 3.13664 3.08946 -0.05130 0.00776 -3.13301 0.00191 3.14027 3.13249 -0.01233 -3.05786 0.06935 -0.01827 3.10894 3.05810 -0.07952 0.01268 -3.12494 -0.00036 3.13958 -3.13875 0.00119 0.00982 3.14127 -3.11753 0.01393 0.00126 3.13972 3.13881 -0.00591 3.14146 0.00400 0.01003 -3.12744 3.13613 -0.00960 -0.00234 3.13512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.003936 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.539767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 15 19 10 11 9 10 11 18 21 8 10 12 11 13 14 27 28 15 29 16 30 17 18 16 31 20 32 33 22 23 21 34 35 24 36 25 37 26 38 26 39 1.8208 1.4075 1.4226 1.2575 1.2554 1.4759 1.4206 1.4332 1.366 1.3663 1.4165 1.5012 1.3995 1.4925 1.4052 1.5244 1.1044 1.104 1.4219 1.0936 1.4127 1.094 1.4178 1.4181 1.4195 1.0936 1.4117 1.096 1.0972 1.4136 1.4105 1.4147 1.0945 1.0961 1.4117 1.0942 1.4118 1.0935 1.4093 1.0935 1.4091 1.0935 -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 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 15 9 9 10 18 8 8 10 7 7 11 5 5 5 14 14 27 3 3 5 4 4 5 7 7 15 8 8 16 9 9 17 2 2 12 13 13 15 14 14 20 6 6 14 2 2 22 17 17 21 6 6 20 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 10 11 11 21 10 12 12 11 13 13 14 27 28 27 28 28 5 7 7 5 8 8 15 29 29 16 30 30 17 18 18 12 16 16 15 31 31 20 32 32 14 33 33 22 23 23 21 34 34 20 35 35 24 36 36 25 37 37 26 38 38 26 39 39 24 25 25 121.4172 124.1396 123.7322 112.1163 117.2221 108.4709 122.3164 129.2123 108.5719 120.8043 130.6208 113.0571 107.1559 106.57 110.4166 110.4214 109.0494 125.2182 129.362 105.4198 124.5045 130.0712 105.421 116.5835 121.0901 122.3217 118.0572 120.8557 121.0863 121.346 120.7335 117.92 123.2644 114.9039 121.7371 120.496 121.3927 118.1113 119.0479 119.8018 121.1474 123.8087 115.884 120.3058 122.2424 116.2421 121.275 118.7415 121.0914 120.1668 123.2595 115.7842 120.9562 119.2664 120.817 119.9115 119.4993 119.4611 121.0391 119.1682 120.321 120.5082 119.0051 120.4827 120.5119 119.0689 119.153 121.7777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 10 10 10 11 11 11 9 9 11 11 9 9 10 10 21 21 18 18 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 11 11 5 5 27 27 28 28 7 7 29 29 8 8 30 30 9 9 18 18 9 9 17 17 2 2 12 12 14 14 32 32 2 2 23 23 2 2 22 22 17 17 34 34 19 19 36 36 19 19 37 37 22 22 38 38 23 23 39 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 19 19 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 18 21 21 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 16 22 23 14 27 28 14 27 28 3 7 3 7 4 8 4 8 14 33 20 35 11 13 11 13 3 5 3 5 15 29 15 29 4 5 4 5 16 30 16 30 17 18 17 18 17 18 2 16 2 16 15 31 15 31 20 32 20 32 6 33 6 33 13 31 13 31 21 34 21 34 24 36 24 36 25 37 25 37 6 35 6 35 26 38 26 38 26 39 26 39 1 25 1 25 1 24 1 -25.0044 158.4812 -45.4882 140.0831 84.0835 -37.7995 -154.4301 -94.5664 143.5506 26.92 1.1743 -178.8651 179.9624 -0.0771 -1.7682 178.8337 179.438 0.0399 -0.0846 -179.6466 0.0085 -179.9087 -0.0634 -179.4978 179.7285 0.2941 -179.956 0.0856 0.2709 -179.6874 0.3898 -178.8418 -179.8649 0.9035 -179.335 0.0168 0.025 179.3768 -0.6162 179.7122 -179.9098 0.4185 -82.4347 97.8046 37.599 -142.1617 158.2765 -21.4842 -177.0353 -0.753 2.1861 178.4684 0.2557 -179.7902 179.9266 -0.1193 -179.9447 0.6677 -0.1775 -179.5651 179.9395 -0.517 0.1708 179.7143 177.0168 -2.9388 0.4437 -179.5119 0.1099 179.924 179.4891 -0.6968 -175.2024 3.9743 -1.05 178.1267 175.2147 -4.5563 0.7278 -179.0431 -0.0235 179.8895 -179.8394 0.0736 0.5651 179.9848 -178.6193 0.8005 0.0728 179.8919 179.8401 -0.3408 179.9947 0.2286 0.5761 -179.1901 179.683 -0.5511 -0.1361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.67859999999973 AuxInfo=1/0/N:20,17,24,25,22,23,16,13,21,12,18,9,14,26,19,15,8,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:39ClOO1O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s5s7;s4s5s8;s7;s8;s9;s2s12;s13s15;s14;s6s14;s2;s17;s6s20;s19;s19;s22;s23;s1s24s25;s9;s9;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.858628 0.000000 8.160600 5.606495 0.000000 11.405677 6.552836 4.629984 0.000000 9.891723 5.980771 2.342347 2.339999 0.000000 12.635583 9.559482 5.612592 4.985488 4.584050 0.000000 7.890507 3.669037 2.468513 3.555824 2.331031 6.296993 0.000000 9.043224 4.126489 3.559754 2.461739 2.329332 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0.93945 0.90360 1.03775 1.13746 1.29384 0.21251 0.30887 0.45475 1.13243 0.85921 0.97259 0.83927 1.31165 1.06502 1.03712 0.41737 0.23276 0.31064 1.13244 0.85920 0.97501 0.83368 1.18860 1.13291 1.08912 0.29013 0.30540 0.35517 1.15929 0.83090 0.82711 0.72291 0.95873 1.01352 1.08603 0.11546 0.18289 0.34526 1.15976 0.83035 0.89205 0.72849 0.97900 0.94765 0.99777 0.29018 -0.08216 0.25003 1.17431 0.81370 0.74944 0.51266 0.92742 0.87690 0.81995 -0.09634 -0.10219 0.11067 1.17425 0.81378 0.74683 0.49618 0.89570 0.89552 0.85276 -0.03858 -0.11150 0.10172 1.17426 0.81421 0.72497 0.75434 0.79322 0.93840 0.92544 0.09855 0.17048 0.17115 1.17448 0.81382 0.79153 0.21985 0.87760 0.84538 0.79189 0.15551 0.09355 0.13210 1.17449 0.81383 0.79337 0.19850 0.92502 0.81385 0.77466 0.11539 0.13381 0.15389 1.17426 0.81395 0.74670 0.55701 0.92708 0.90817 0.82486 0.11403 0.21392 0.20860 1.17436 0.81399 0.75459 0.55549 0.92235 0.90018 0.80163 0.08381 0.16621 0.17495 1.17436 0.81398 0.75840 0.35520 0.84117 0.91235 0.85234 0.04965 -0.21662 -0.02123 1.17445 0.81395 0.78038 0.29235 0.76062 0.92792 0.85409 -0.01617 -0.01652 0.08804 1.17432 0.81407 0.75010 0.55889 0.92840 0.88312 0.82631 0.08908 0.15772 0.21538 1.17439 0.81401 0.75918 0.53043 0.84089 0.91895 0.86084 0.19772 0.01514 0.18605 1.17441 0.81406 0.76339 0.54730 0.82440 0.93840 0.82809 0.19473 0.21043 0.18620 1.17440 0.81399 0.77409 0.31100 0.87788 0.80247 0.87558 0.01151 -0.03856 0.04509 1.17437 0.81411 0.75702 0.50298 0.83313 0.94609 0.84851 0.10240 0.16173 0.06281 1.17443 0.81419 0.76904 0.49712 0.83451 0.88407 0.86681 0.19208 0.10974 0.19309 1.17431 0.81408 0.75206 0.51473 0.90376 0.90492 0.83701 0.19621 0.02798 0.22199 1.17434 0.81407 0.75365 0.54005 0.86847 0.94308 0.82398 0.10242 0.16249 0.18863 1.17436 0.81407 0.75304 0.51393 0.86153 0.94071 0.82516 -0.00018 0.15583 0.14030 1.17436 0.81408 0.75435 0.50552 0.89890 0.89636 0.83208 0.18489 -0.07780 0.18712 1.17436 0.81401 0.75401 0.61213 0.87306 0.84751 0.88184 0.07044 -0.02250 0.16733 0.50418 0.24490 0.50200 0.25572 0.50840 0.18926 0.51190 0.21694 0.51083 0.21681 0.51111 0.20441 0.51459 0.22275 0.51698 0.24663 0.51635 0.24033 0.51327 0.20839 0.51146 0.21790 0.51190 0.22657 0.51221 0.22642 3.8426 0.1340 0.8318 3.9339 -172.5862 -150.9412 -156.6500 -12.8061 -8.3359 -4.2436 -12.5271 9.1179 3.4092 -12.8061 -8.3359 -4.2436 27.1514 -55.7226 -4.9082 -61.5532 -48.4942 99.4275 -26.7076 -36.5409 -31.4006 1.2159 -16246.7129 -3346.3068 -814.6193 -852.7786 -184.0767 -854.6649 -62.5705 -124.8261 -74.0527 -3168.1184 -2727.3820 -678.1337 -120.3476 -24.9440 -185.0468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.67859999999973 AuxInfo=1/0/N:20,17,24,25,22,23,16,13,21,12,18,9,14,26,19,15,8,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:39ClOO1O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s5s7;s4s5s8;s7;s8;s9;s2s12;s13s15;s14;s6s14;s2;s17;s6s20;s19;s19;s22;s23;s1s24s25;s9;s9;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028563 0.000000 8.397534 5.635913 0.000000 11.653426 6.654224 4.710354 0.000000 10.117927 6.031977 2.379047 2.380845 0.000000 12.978933 9.810848 5.825474 4.966687 4.643280 0.000000 8.141565 3.721124 2.495942 3.588584 2.325053 6.451764 0.000000 9.268341 4.196730 3.593337 2.493159 2.327887 6.230944 1.416506 0.000000 11.211633 7.480058 2.980531 2.970407 1.475944 3.837269 3.759527 3.758801 0.000000 8.758685 5.094763 1.257528 3.564143 1.420582 5.536428 1.501243 2.368054 2.559267 0.000000 10.458974 5.670684 3.571773 1.255400 1.433176 5.103977 2.362344 1.492484 2.565481 2.367502 0.000000 6.874227 2.489636 3.185518 4.883623 3.695826 7.647174 1.399493 2.466703 5.088037 2.620834 3.703591 0.000000 9.325106 3.696413 4.880554 3.217202 3.710580 7.283314 2.453477 1.405153 5.102060 3.707046 2.632999 2.884365 0.000000 11.458355 8.164146 3.573655 3.730978 2.502901 2.456157 4.537494 4.575605 1.524386 3.353791 3.447358 5.790464 5.868230 0.000000 6.937326 1.407514 4.575340 5.265311 4.671670 8.511799 2.400271 2.794049 6.134909 3.851930 4.264441 1.421879 2.458862 6.844727 0.000000 8.227706 2.382989 5.265964 4.598770 4.685019 8.360838 2.795228 2.416120 6.147395 4.276059 3.861584 2.481934 1.412726 6.884550 1.419471 0.000000 10.873434 8.347979 3.405770 4.965204 3.307989 2.844454 4.909116 5.293551 2.565609 3.628466 4.447655 5.956774 6.609359 1.417761 7.140563 7.425001 0.000000 12.497144 8.957449 4.896697 3.782989 3.431077 1.366032 5.438011 5.163461 2.558151 4.486629 3.915474 6.725488 6.287635 1.418074 7.607870 7.428745 2.429765 0.000000 4.610428 1.422550 5.766577 7.640275 6.656674 10.249741 4.356650 5.151003 8.029997 5.513950 6.552112 2.974877 4.901123 8.593292 2.468230 3.685686 8.544345 9.489037 0.000000 11.419124 9.270413 4.644963 5.934693 4.564404 2.447121 6.024541 6.354914 3.849567 4.875182 5.538709 6.991339 7.580433 2.438530 8.110119 8.373896 1.411680 2.767253 9.389930 0.000000 12.461273 9.933500 5.692888 5.891927 5.072385 1.366321 6.678603 6.728964 4.303914 5.667232 5.773166 7.740431 7.846803 2.780335 8.716573 8.770819 2.432055 2.332477 10.184743 1.414706 0.000000 4.107057 2.483454 5.516094 7.752449 6.587142 9.675821 4.439365 5.349772 7.871346 5.401694 6.632551 3.180049 5.300289 8.195294 3.054351 4.268380 7.964014 9.070520 1.413593 8.647736 9.463056 0.000000 4.106645 2.405725 6.710191 8.808517 7.771767 11.543225 5.490337 6.319795 9.119077 6.577589 7.715102 4.097038 6.039342 9.774029 3.619693 4.775245 9.691590 10.742498 1.410485 10.582165 11.450425 2.461283 0.000000 2.791943 3.756623 6.264873 9.013016 7.654114 10.510146 5.622821 6.650326 8.838242 6.385526 7.859036 4.392975 6.693220 9.064832 4.430924 5.676740 8.642376 9.997469 2.437682 9.226915 10.137300 1.411700 2.836187 0.000000 2.792964 3.706941 7.343721 9.939076 8.698930 12.254764 6.488728 7.455996 9.970364 7.411662 8.795296 5.100153 7.294309 10.518305 4.840260 6.068335 10.261139 11.539823 2.438021 11.064998 12.017622 2.839675 1.411845 2.462447 0.000000 1.820769 4.208259 7.125418 10.008948 8.626015 11.764077 6.523194 7.576282 9.823514 7.306686 8.837326 5.198936 7.552097 10.177654 5.143389 6.422553 9.764879 11.181956 2.789669 10.426085 11.397525 2.432788 2.430713 1.409338 1.409146 0.000000 11.107026 7.734616 2.710224 3.896461 2.087994 4.565006 4.079279 4.360710 1.104393 2.699966 3.362282 5.285360 5.738815 2.172098 6.461474 6.655117 2.749368 3.389611 8.173376 4.119955 4.820474 8.041095 9.150921 8.909617 9.928077 9.798662 0.000000 12.132911 8.018842 3.965680 2.588550 2.080071 4.029664 4.362438 4.041481 1.104026 3.383019 2.642348 5.740646 5.256081 2.171883 6.639781 6.445598 3.445503 2.673720 8.712715 4.591874 4.778859 8.665962 9.793341 9.712844 10.735276 10.678485 1.798461 0.000000 6.061274 2.790372 3.037771 5.764385 4.227335 8.052973 2.176040 3.458060 5.481391 2.922137 4.534671 1.093591 3.977740 6.118894 2.209177 3.481724 6.054169 7.187853 2.746215 7.067047 7.976182 2.788668 3.708986 3.760205 4.490505 4.489216 5.496871 6.257604 0.000000 10.316958 4.570325 5.771298 3.087376 4.255143 7.432978 3.448583 2.179047 5.509761 4.545191 2.944325 3.978376 1.094035 6.248952 3.456110 2.188322 7.145924 6.452826 5.845834 8.061409 8.152614 6.269649 6.953427 7.672981 8.242485 8.533955 6.252508 5.465349 5.071698 0.000000 8.466697 2.547300 6.350770 5.385423 5.730888 9.254083 3.887979 3.422208 7.179248 5.369446 4.801210 3.452926 2.191217 7.899531 2.161912 1.093638 8.466542 8.357764 3.917693 9.369786 9.702604 4.636571 4.867123 6.015904 6.195429 6.659590 7.716417 7.412913 4.362714 2.547288 0.000000 10.152272 7.974093 2.693229 5.371434 3.330437 3.940382 4.642067 5.295713 2.777736 3.265831 4.644921 5.550589 6.650383 2.180766 6.846179 7.319402 1.095981 3.428713 8.050101 2.189644 3.437258 7.480996 9.105491 8.068082 9.598971 9.107186 2.593204 3.801482 5.476135 7.320538 8.391305 0.000000 13.080856 9.088144 5.429503 3.226841 3.555802 2.092509 5.606647 5.069574 2.774650 4.817239 3.699337 6.954247 6.074939 2.187499 7.702083 7.334153 3.433141 1.097226 9.768469 3.863990 3.309148 9.476716 11.022322 10.507505 11.923882 11.670161 3.716844 2.460085 7.547241 6.068322 8.201551 4.349697 0.000000 11.188102 9.644550 5.025888 6.922932 5.379468 3.424798 6.602630 7.098851 4.748791 5.459741 6.422650 7.418999 8.315910 3.441199 8.581087 8.983853 2.187845 3.861074 9.606452 1.094532 2.180742 8.751227 10.752143 9.169398 11.099774 10.352290 4.865136 5.571088 7.350439 8.875540 9.979345 2.543815 4.957352 0.000000 13.024675 10.757188 6.678496 6.853559 6.136322 2.090743 7.642187 7.686962 5.398819 6.686013 6.778218 8.644169 8.742745 3.875874 9.582178 9.633637 3.435705 3.307346 10.956439 2.190469 1.096116 10.146206 12.237045 10.750206 12.746078 12.043059 5.902573 5.842515 8.856437 9.019277 10.528904 4.361792 4.176602 2.528561 0.000000 4.966860 2.746731 5.089585 7.045491 5.954331 8.738029 3.937765 4.756904 7.217184 4.873139 5.965061 2.895067 4.770317 7.413855 2.868642 3.918606 7.201511 8.197307 2.186368 7.809171 8.540750 1.094169 3.453286 2.174995 3.933643 3.426272 7.496501 8.012150 2.723990 5.709289 4.387384 6.827187 8.610929 7.949318 9.194849 0.000000 4.979351 2.599033 7.169846 8.950635 8.070705 12.080175 5.802993 6.505253 9.440238 6.951767 7.915102 4.468406 6.105486 10.231179 3.835998 4.820148 10.265800 11.192971 2.168463 11.240681 12.082647 3.443867 1.093459 3.929429 2.186548 3.431586 9.459403 10.024397 4.220252 6.946498 4.787608 9.689013 11.386365 11.481362 12.917103 4.345888 0.000000 2.922181 4.654596 6.440748 9.335648 7.898246 10.307212 6.051468 7.094499 8.983401 6.654307 8.192653 4.966612 7.241610 9.030823 5.150807 6.344553 8.473227 9.927050 3.433312 8.905712 9.817375 2.178820 3.929620 1.093491 3.450345 2.178686 9.068324 9.913924 4.321513 8.208307 6.737153 7.920333 10.521408 8.742820 10.341141 2.509400 5.022876 0.000000 2.924017 4.583777 8.206437 10.867730 9.617633 13.278508 7.423267 8.388896 10.873490 8.320340 9.726983 6.041188 8.202250 11.478381 5.763943 6.955091 11.214434 12.535838 3.433667 12.046250 13.034116 3.933097 2.180654 3.450402 1.093466 2.178531 10.771711 11.624619 5.411422 9.131082 7.019369 10.508000 12.913109 12.060888 13.773112 5.027026 2.530362 4.349088 0.000000 0.3257655 0.0769197 0.0661123 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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 89837 LenC2= 13628 LenP2D= 42443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.72D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 271 271 271 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1563.27316295944 -1563.16396266943 0.109200290015 -1563.54078123611 -0.376818566686 -1563.59971977291 -0.058938536801 -1563.65482689462 -0.055107121706 -1563.66004835332 -0.005221458703 -1563.66085049667 -0.000802143349 -1563.66092965748 -0.000079160803 -1563.66094447912 -0.000014821644 -1563.66094843335 -0.000003954226 -1563.66095462588 -0.000006192533 -1563.66094935021 0.000005275674 -1563.66095622176 -0.000006871555 -1563.66095640843 -0.000000186666 -1563.66095641423 -0.000000005805 -1563.66095641455 -0.000000000318 -1563.66095641463 -0.000000000085 -1563.66095641457 0.000000000061 -1563.66095641 18 1.558245897033e+03 -8.024306308511e+03 2.722769782202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 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. 1.51179673e+00 5.27151953e-02 3.27259947e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 8 7 7 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 1 0.026586290 0.038661037 0.007228249 0.007612368 -0.001591066 -0.001795869 0.007941786 0.067428595 0.040403397 -0.054604504 -0.053419666 -0.022928544 0.001741033 -0.000764599 0.000895122 -0.007529071 -0.002320530 -0.008910166 -0.023532015 -0.004571386 0.001486905 -0.008345493 0.010298537 0.007365145 0.002157082 -0.009160566 0.011051015 -0.009751668 -0.072383343 -0.039686457 0.051144389 0.056461477 0.027499946 0.014454482 0.003083149 -0.000483813 0.000765059 -0.011659947 -0.007463219 -0.003128333 -0.007593406 0.002242312 -0.000332734 -0.001969569 -0.001112221 -0.006821237 -0.007410137 -0.003282430 0.006819633 0.005201752 0.008004117 -0.002429495 -0.001203909 -0.001044074 0.003721244 -0.009716518 0.001647185 -0.000472789 0.008121919 -0.003623485 -0.003342547 0.002138834 -0.004314924 -0.003538082 -0.000991029 -0.002935465 0.000599319 -0.001143750 0.000130026 -0.003676456 0.006258306 -0.003353112 0.006638575 -0.001473021 0.005524928 -0.013287929 -0.019719137 -0.003570394 0.002063288 -0.002312347 -0.006979872 0.006950001 0.005190444 -0.002811185 0.000224987 0.001452393 0.001064564 -0.001117199 -0.000740075 -0.000275834 0.002437211 0.000584217 -0.000096374 -0.000274319 -0.000406338 0.001004258 0.000559140 0.000360780 0.001054715 0.000730723 0.004961914 -0.000241657 -0.000067682 0.000150852 0.000147426 -0.002092118 0.000088466 -0.002181242 -0.000303609 -0.002133460 -0.000015151 0.000215158 0.001369214 -0.000396368 0.001285513 0.000871913 0.000752545 0.072383343 0.016399760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.67925160538 -1563.67929604570 -0.000044440323 -1563.67929411259 0.000001933111 -1563.67929648423 -0.000002371640 -1563.67929654914 -0.000000064906 -1563.67929657187 -0.000000022735 -1563.67929657374 -0.000000001870 -1563.67929657385 -0.000000000110 -1563.67929657392 -0.000000000073 -1563.67929657 9 1.557138376315e+03 -7.957267351242e+03 2.689842783287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 -100.715985 -18.835349 -18.781102 -18.779197 -14.067470 -14.003238 -10.038737 -10.036542 -10.009526 -9.998048 -9.984994 -9.960770 -9.955547 -9.949480 -9.949343 -9.947840 -9.943926 -9.943782 -9.943135 -9.942811 -9.941387 -9.940266 -9.940119 -9.933956 -9.927838 -9.923052 -9.194981 -7.020833 -7.006964 -7.006614 -1.017252 -0.996898 -0.978959 -0.897573 -0.868292 -0.830952 -0.821978 -0.782246 -0.761849 -0.734967 -0.724461 -0.715089 -0.709978 -0.689695 -0.658126 -0.631071 -0.609268 -0.594447 -0.582146 -0.574681 -0.564109 -0.555608 -0.532328 -0.518487 -0.484130 -0.474869 -0.465018 -0.460040 -0.452437 -0.449089 -0.445655 -0.435410 -0.427767 -0.427404 -0.416155 -0.412608 -0.408504 -0.394551 -0.391652 -0.386070 -0.381477 -0.375010 -0.370355 -0.364010 -0.362695 -0.358884 -0.357368 -0.355660 -0.349310 -0.338600 -0.330000 -0.320438 -0.295831 -0.281634 -0.269502 -0.266719 -0.262058 -0.258880 -0.255275 -0.247467 -0.241424 -0.235101 -0.221178 -0.203665 -0.131199 -0.089728 -0.071373 -0.068186 -0.063126 -0.057356 -0.028939 -0.025152 0.004085 0.036868 0.062805 0.065674 0.076916 0.084492 0.088850 0.095645 0.098740 0.109270 0.109923 0.118016 0.122875 0.124128 0.126101 0.127769 0.135699 0.137765 0.142187 0.149209 0.153774 0.159812 0.169091 0.171034 0.181046 0.189491 0.190807 0.199544 0.209241 0.211642 0.222192 0.230172 0.236156 0.240213 0.246041 0.248822 0.260518 0.262494 0.265188 0.269015 0.275969 0.282801 0.288031 0.291320 0.295420 0.297515 0.304229 0.313068 0.317630 0.318529 0.321422 0.322756 0.326896 0.330887 0.337898 0.342342 0.343714 0.347890 0.353715 0.360584 0.363352 0.365345 0.367600 0.374217 0.377135 0.378232 0.387119 0.389851 0.392449 0.397543 0.401169 0.405324 0.411596 0.415468 0.422564 0.426955 0.435429 0.441028 0.447804 0.453333 0.456497 0.466777 0.476271 0.488008 0.496684 0.515295 0.521844 0.526057 0.538331 0.551583 0.566495 0.578452 0.583602 0.589262 0.594660 0.598471 0.605211 0.615767 0.619285 0.628436 0.633761 0.635071 0.642774 0.662288 0.668209 0.676137 0.682944 0.687070 0.704222 0.710718 0.734498 0.744966 0.762614 0.767447 0.775031 0.780539 0.787733 0.802712 0.815076 0.846929 0.861029 0.864079 0.877624 0.897505 0.904369 0.911440 0.926968 0.929759 0.934927 0.950123 0.959960 0.964211 0.975749 0.985234 0.992815 1.015697 1.024547 1.033930 1.048489 1.070992 1.097099 1.119753 1.123666 1.131128 1.141354 1.160759 1.166767 1.195039 1.201344 1.215083 1.250984 1.288277 1.301958 1.347886 1.358526 1.413913 1.431520 1.453551 1.512176 1.667885 1.729896 1.784186 5.862486 5.893050 5.897001 8.790450 22.222576 22.259816 22.330054 22.455532 22.470263 22.488170 22.530134 22.539681 22.542955 22.573149 22.581415 22.588248 22.593805 22.643013 22.647750 22.659883 22.697001 22.716024 22.737764 22.768488 31.482825 31.512903 41.523720 41.544652 41.550658 217.691717 137.016893 29.115218 29.116988 29.116971 22.044129 22.046614 15.955391 15.955605 15.957091 15.956926 15.956705 15.957315 15.951064 15.952947 15.954643 15.951333 15.954988 15.954506 15.955073 15.954603 15.955923 15.954652 15.954595 15.954961 15.954726 15.955101 21.398107 20.478983 20.497636 20.497668 2.552213 2.384007 2.662157 2.183891 1.827628 1.749417 1.681498 2.264870 1.676772 1.781486 1.688357 1.630831 1.731667 1.968126 1.787376 1.976845 1.753324 1.513902 1.585768 1.656721 1.637003 1.554696 1.351807 1.524709 1.464263 1.120354 1.544719 1.534759 1.629000 1.304129 1.449190 1.553740 1.300824 1.422670 1.391831 1.219334 1.936507 1.937109 1.326629 1.591051 1.747106 1.649236 1.440191 1.722966 1.654014 1.577323 1.347860 1.213265 1.394381 1.728604 1.472338 1.723620 1.929180 2.389752 1.344192 1.626366 1.275882 1.646480 2.017291 1.752458 1.457797 2.446070 1.855174 1.879102 1.974356 1.561222 1.428627 1.609498 1.683188 1.492651 2.350016 2.208880 2.180227 2.350972 1.841668 1.850452 1.522743 1.433877 1.838476 1.547593 1.346540 1.783727 1.627471 1.336164 1.356273 1.335560 1.319215 1.340676 1.479214 1.399788 1.483414 1.625848 1.388857 1.559578 1.384718 1.692609 1.797177 1.214667 1.125908 1.499442 1.902243 1.508584 1.967461 1.607001 1.682651 1.618233 1.541648 1.592429 1.187354 1.312556 1.428576 1.317402 1.433528 1.436022 1.536421 1.392861 1.517907 1.545126 1.398798 2.262895 1.475280 1.784256 2.087345 1.738938 1.787407 1.637975 1.807873 1.926213 1.944653 1.698756 1.857169 1.763327 1.641854 1.664077 1.683306 2.117205 1.905326 1.695679 1.922449 1.979470 1.884451 1.962434 2.159925 2.119607 2.253607 1.846379 2.036252 2.244716 2.246370 2.043462 1.885877 1.979153 1.852173 2.080760 1.888675 1.997056 2.456227 2.340616 2.918935 2.211868 2.287455 2.254900 2.301274 2.684755 2.946885 3.094144 2.493849 2.466202 2.691388 2.242212 2.295891 2.464181 2.189526 2.438189 2.256651 2.189200 2.596602 2.640799 2.691712 2.527485 2.271784 2.241477 2.572257 2.447806 2.396494 2.829960 2.524940 2.618554 2.470179 2.603376 2.555903 2.703830 2.662101 2.711857 2.715149 2.750847 2.753481 2.818502 2.626819 2.935542 2.911200 2.971150 2.942576 2.840955 2.885352 2.995869 2.965234 2.912520 3.078026 3.077042 3.124829 3.088375 2.836547 2.809307 2.677565 2.967961 2.702431 2.948306 2.852989 3.006861 2.750231 2.868290 2.883125 2.855961 2.896572 2.964068 2.816533 2.908174 3.020181 3.763438 3.627335 5.178388 5.219904 5.483154 16.518656 16.515065 16.579623 34.858605 57.409611 57.407665 57.406298 57.407184 57.404771 57.409947 57.408430 57.402840 57.403542 57.402797 57.400933 57.393974 57.399488 57.390355 57.395075 57.396881 57.399523 57.385375 57.382982 57.388239 80.074808 80.069761 105.842877 105.840382 105.840935 561.915277 1.557138376315D+03 PT6888.600S 2017-11-22T17:11:21.000+01:00 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 39 Cl O O O N N 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 H 0.003745 -0.279868 -0.178073 -0.161677 -0.242108 0.006870 0.213474 0.173327 -0.565028 0.104297 0.103219 -0.488586 -0.347562 0.480414 0.340888 -0.397382 -0.297608 -0.481402 0.352542 -0.203155 -0.335076 -0.347061 -0.371188 -0.178755 -0.169858 -0.172197 0.250923 0.242282 0.302341 0.271161 0.272362 0.284482 0.262659 0.236396 0.243322 0.278337 0.270647 0.261527 0.261367 0.00000 -14.00324 -10.03874 -10.03654 -10.00953 -9.99805 -9.98499 -9.96077 -9.95555 -9.94948 -9.94934 -9.94784 -9.94393 -9.94378 -9.94313 -9.94281 -9.94139 -9.94027 -9.94012 -9.93396 -9.92784 -9.92305 -9.19498 -7.02083 -7.00696 -7.00661 -1.01725 -0.99690 -0.97896 -0.89757 -0.86829 -0.83095 -0.82198 -0.78225 -0.76185 -0.73497 -0.72446 -0.71509 -0.70998 -0.68970 -0.65813 -0.63107 -0.60927 -0.59445 -0.58215 -0.57468 -0.56411 -0.55561 -0.53233 -0.51849 -0.48413 -0.47487 -0.46502 -0.46004 -0.45244 -0.44909 -0.44565 -0.43541 -0.42777 -0.42740 -0.41615 -0.41261 -0.40850 -0.39455 -0.39165 -0.38607 -0.38148 -0.37501 -0.37035 -0.36401 -0.36270 -0.35888 -0.35737 -0.35566 -0.34931 -0.33860 -0.33000 -0.32044 -0.29583 -0.28163 -0.26950 -0.26672 -0.26206 -0.25888 -0.25527 -0.24747 -0.24142 -0.23510 -0.22118 -0.20367 -0.13120 -0.08973 -0.07137 -0.06819 -0.06313 -0.05736 -0.02894 -0.02515 0.00409 0.03687 0.06280 0.06567 0.07692 0.08449 0.08885 0.09564 0.09874 0.10927 0.10992 0.11802 0.12287 0.12413 0.12610 0.12777 0.13570 0.13777 0.14219 0.14921 0.15377 0.15981 0.16909 0.17103 0.18105 0.18949 0.19081 0.19954 0.20924 0.21164 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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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|39 H 1S|2S 0.74383 1.22402 0.97462 1.01037 1.08897 0.92813 1.79639 1.78856 1.80254 0.22788 0.22838 0.22767 0.84156 0.74311 0.91691 0.84169 0.68856 0.97072 1.13226 0.85940 0.93996 0.90823 1.02251 1.12829 1.29950 0.22177 0.31868 0.46409 1.13254 0.85913 0.97692 0.86227 1.31706 1.03080 1.02080 0.43633 0.25987 0.31808 1.13255 0.85912 0.97896 0.85779 1.17767 1.11212 1.07671 0.31370 0.32625 0.36487 1.15926 0.83092 0.82842 0.70831 0.96768 1.02075 1.08157 0.10428 0.18322 0.32447 1.15981 0.83029 0.89483 0.74374 0.97389 0.94780 0.98637 0.28538 -0.07252 0.25085 1.17431 0.81373 0.74893 0.51506 0.92380 0.87163 0.82493 -0.10554 -0.08147 0.09561 1.17427 0.81379 0.74675 0.50592 0.89437 0.88941 0.85097 -0.05465 -0.09308 0.08895 1.17425 0.81420 0.72754 0.74548 0.79229 0.94395 0.92640 0.08867 0.17075 0.17014 1.17453 0.81385 0.79104 0.24141 0.87191 0.83078 0.78714 0.16328 0.09454 0.13405 1.17454 0.81386 0.79220 0.22579 0.91629 0.80191 0.76873 0.10939 0.13499 0.16120 1.17430 0.81398 0.74736 0.57002 0.91794 0.89798 0.82305 0.12047 0.21161 0.20867 1.17439 0.81401 0.75512 0.56289 0.91643 0.88814 0.80379 0.08367 0.16639 0.17762 1.17440 0.81402 0.75721 0.37545 0.83783 0.90556 0.84397 0.04097 -0.22180 -0.00849 1.17448 0.81399 0.77790 0.31513 0.74877 0.91669 0.85522 -0.02199 -0.00341 0.07595 1.17436 0.81409 0.75120 0.56626 0.92598 0.87374 0.82151 0.07952 0.16080 0.21153 1.17442 0.81404 0.75926 0.54497 0.83440 0.91557 0.85255 0.19791 0.01960 0.18893 1.17443 0.81406 0.76402 0.55394 0.81917 0.94193 0.82037 0.19359 0.20696 0.18535 1.17444 0.81405 0.77356 0.31857 0.87622 0.79230 0.86568 -0.01822 -0.02012 0.07475 1.17440 0.81414 0.75698 0.50993 0.82794 0.94258 0.84133 0.09894 0.15706 0.06950 1.17445 0.81420 0.76996 0.49981 0.83358 0.88166 0.86036 0.19404 0.10596 0.19421 1.17434 0.81411 0.75190 0.52401 0.90931 0.89462 0.82506 0.19669 0.02457 0.22334 1.17436 0.81410 0.75282 0.55110 0.87235 0.93671 0.81385 0.09176 0.15623 0.20238 1.17439 0.81410 0.75424 0.52570 0.86358 0.93597 0.81376 -0.01108 0.14905 0.16237 1.17439 0.81411 0.75539 0.51712 0.90826 0.88726 0.81801 0.17987 -0.07277 0.19211 1.17449 0.81402 0.74969 0.64986 0.85914 0.81119 0.86594 0.04670 -0.02082 0.17190 0.50802 0.23730 0.50701 0.24927 0.50675 0.19059 0.51024 0.21671 0.50944 0.22138 0.51107 0.21265 0.51456 0.22242 0.51344 0.25357 0.51605 0.24030 0.51129 0.21616 0.50982 0.22343 0.51034 0.22801 0.51044 0.22742 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 Cl O O O N N 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 H -0.043903 -0.294696 -0.213792 -0.199730 -0.208890 -0.000454 0.219004 0.183300 -0.553666 0.097466 0.101112 -0.485388 -0.342470 0.480885 0.347271 -0.378994 -0.301637 -0.473824 0.348766 -0.192796 -0.328223 -0.337965 -0.365667 -0.182090 -0.173766 -0.122125 0.254679 0.243713 0.302650 0.273049 0.269176 0.276280 0.263017 0.232989 0.243646 0.272550 0.266745 0.261646 0.262134 0.00000 1.33767255e+00 -5.58593952e-02 2.86399328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4000 -0.1420 0.7280 3.4800 -174.6567 -151.7735 -158.1325 -16.7776 -8.8532 -4.3882 -13.1358 9.7474 3.3884 -16.7776 -8.8532 -4.3882 13.4968 -59.1433 -4.9177 -77.4057 -54.7854 103.1762 -29.9802 -38.7740 -30.0609 5.6511 -17200.0603 -3436.9746 -807.8951 -1033.7704 -178.5532 -904.0333 -54.0746 -137.5013 -67.0944 -3350.1623 -2887.5807 -691.2892 -129.8106 -32.8200 -192.1668 0 -1563.6792966 8.188E-9 1.548E-5 -9.7661424,7.2469529,2.5191895,-12.4737309,-6.5821239,-3.262489 C01 [X(C20H13Cl1N2O3)] 1.3376725 -0.0558594 0.2863993 @ -0.000004827 -0.000001005 -0.000004917 0.000005572 -0.000011792 -0.000003739 0.000008473 0.000001755 -0.000005148 0.000036274 0.000034285 0.000017751 0.000028617 0.000032988 -0.000006029 0.000005795 -0.000016460 0.000011189 0.000050070 0.000031416 0.000017124 -0.000031389 -0.000038998 -0.000018133 -0.000011832 0.000001132 0.000018743 -0.000037314 -0.000015362 0.000002396 -0.000016247 -0.000059849 -0.000014859 -0.000009523 -0.000006178 -0.000006581 0.000008861 0.000017460 0.000005464 0.000005288 0.000023484 0.000000281 -0.000015210 0.000007068 0.000001830 0.000005248 -0.000004301 -0.000003947 -0.000004678 -0.000009411 0.000009789 -0.000007984 -0.000003437 -0.000006492 0.000015047 0.000010716 0.000002164 -0.000006640 -0.000009140 -0.000004831 0.000010248 0.000011270 0.000002159 -0.000003632 0.000000777 -0.000000791 -0.000020314 -0.000022060 -0.000009863 0.000004431 0.000039923 -0.000009025 0.000029176 0.000041465 0.000006457 -0.000016331 -0.000030518 0.000000750 -0.000001777 -0.000005001 0.000001010 -0.000003287 -0.000007508 -0.000003515 -0.000006990 0.000003251 0.000002404 -0.000002657 -0.000001577 0.000003337 0.000005145 0.000004465 0.000004528 0.000000721 -0.000003263 -0.000005257 -0.000002637 -0.000002345 -0.000001105 -0.000002898 -0.000003629 0.000000660 -0.000005852 -0.000008733 0.000001288 -0.000000281 -0.000004213 0.000001734 -0.000000988 0.000003984 -0.000000681 0.000001037 -0.000004990 0.000000556 -0.000006718 0.000004335 -0.000006702 351.67859999999973 AuxInfo=1/0/N:20,17,24,25,22,23,16,13,21,12,18,9,14,26,19,15,8,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:39ClOO1O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s5s7;s4s5s8;s7;s8;s9;s2s12;s13s15;s14;s6s14;s2;s17;s6s20;s19;s19;s22;s23;s1s24s25;s9;s9;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216334 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H13ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.67859999999973 0 1 AuxInfo=1/0/N:20,17,24,25,22,23,16,13,21,12,18,9,14,26,19,15,8,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:39ClOO1O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s5s7;s4s5s8;s7;s8;s9;s2s12;s13s15;s14;s6s14;s2;s17;s6s20;s19;s19;s22;s23;s1s24s25;s9;s9;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2665.inp" -scrdir="/scratch/" chk=000216334-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 000216334 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 35 16 16 16 14 14 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 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 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 (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| 0.000223 0.000040 0.100083 0.027657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295893e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.6068503432 294 688 294 94 94 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 39 39 39 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 0 351.67859999999973 AuxInfo=1/0/N:20,17,24,25,22,23,16,13,21,12,18,9,14,26,19,15,8,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:39ClOO1O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s5s7;s4s5s8;s7;s8;s9;s2s12;s13s15;s14;s6s14;s2;s17;s6s20;s19;s19;s22;s23;s1s24s25;s9;s9;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028564 0.000000 8.397535 5.635913 0.000000 11.653427 6.654223 4.710354 0.000000 10.117928 6.031976 2.379046 2.380845 0.000000 12.978933 9.810848 5.825474 4.966687 4.643280 0.000000 8.141565 3.721124 2.495942 3.588584 2.325052 6.451764 0.000000 9.268342 4.196730 3.593336 2.493159 2.327886 6.230944 1.416506 0.000000 11.211633 7.480058 2.980531 2.970408 1.475944 3.837269 3.759527 3.758801 0.000000 8.758685 5.094762 1.257528 3.564144 1.420583 5.536429 1.501242 2.368054 2.559268 0.000000 10.458975 5.670684 3.571773 1.255399 1.433176 5.103977 2.362344 1.492485 2.565481 2.367503 0.000000 6.874227 2.489637 3.185518 4.883623 3.695825 7.647174 1.399493 2.466702 5.088036 2.620833 3.703591 0.000000 9.325106 3.696412 4.880554 3.217202 3.710580 7.283315 2.453477 1.405153 5.102060 3.707047 2.633000 2.884365 0.000000 11.458356 8.164146 3.573654 3.730978 2.502901 2.456157 4.537494 4.575605 1.524387 3.353792 3.447358 5.790463 5.868230 0.000000 6.937327 1.407514 4.575340 5.265311 4.671669 8.511800 2.400271 2.794048 6.134908 3.851930 4.264441 1.421880 2.458862 6.844727 0.000000 8.227707 2.382989 5.265964 4.598769 4.685018 8.360838 2.795227 2.416120 6.147395 4.276059 3.861584 2.481935 1.412725 6.884550 1.419471 0.000000 10.873434 8.347979 3.405770 4.965204 3.307990 2.844455 4.909116 5.293551 2.565609 3.628466 4.447655 5.956774 6.609360 1.417761 7.140563 7.425001 0.000000 12.497145 8.957449 4.896697 3.782989 3.431078 1.366033 5.438011 5.163461 2.558151 4.486629 3.915474 6.725488 6.287635 1.418074 7.607870 7.428745 2.429766 0.000000 4.610428 1.422551 5.766577 7.640275 6.656674 10.249741 4.356650 5.151003 8.029997 5.513949 6.552112 2.974878 4.901122 8.593292 2.468230 3.685687 8.544345 9.489037 0.000000 11.419124 9.270413 4.644963 5.934693 4.564404 2.447122 6.024541 6.354914 3.849566 4.875181 5.538709 6.991338 7.580432 2.438530 8.110119 8.373896 1.411679 2.767253 9.389930 0.000000 12.461273 9.933500 5.692887 5.891928 5.072386 1.366321 6.678603 6.728964 4.303914 5.667233 5.773166 7.740431 7.846803 2.780335 8.716573 8.770819 2.432055 2.332478 10.184743 1.414706 0.000000 4.107058 2.483455 5.516094 7.752448 6.587141 9.675821 4.439365 5.349772 7.871345 5.401694 6.632552 3.180049 5.300289 8.195293 3.054352 4.268380 7.964014 9.070520 1.413594 8.647735 9.463056 0.000000 4.106645 2.405725 6.710192 8.808517 7.771767 11.543225 5.490338 6.319795 9.119077 6.577589 7.715103 4.097039 6.039342 9.774029 3.619694 4.775246 9.691590 10.742498 1.410485 10.582165 11.450426 2.461284 0.000000 2.791944 3.756624 6.264874 9.013016 7.654114 10.510147 5.622821 6.650326 8.838242 6.385525 7.859036 4.392974 6.693220 9.064832 4.430924 5.676740 8.642376 9.997469 2.437682 9.226915 10.137300 1.411699 2.836187 0.000000 2.792965 3.706941 7.343722 9.939076 8.698930 12.254765 6.488728 7.455996 9.970363 7.411662 8.795296 5.100153 7.294309 10.518305 4.840261 6.068335 10.261139 11.539824 2.438021 11.064997 12.017622 2.839675 1.411845 2.462447 0.000000 1.820770 4.208259 7.125418 10.008948 8.626014 11.764077 6.523194 7.576281 9.823513 7.306685 8.837326 5.198936 7.552096 10.177654 5.143389 6.422554 9.764879 11.181956 2.789669 10.426084 11.397524 2.432788 2.430713 1.409338 1.409146 0.000000 11.107026 7.734616 2.710223 3.896461 2.087994 4.565006 4.079279 4.360710 1.104393 2.699966 3.362282 5.285360 5.738815 2.172098 6.461474 6.655117 2.749368 3.389611 8.173376 4.119954 4.820473 8.041094 9.150921 8.909617 9.928077 9.798661 0.000000 12.132911 8.018841 3.965680 2.588550 2.080071 4.029665 4.362437 4.041481 1.104027 3.383019 2.642348 5.740645 5.256081 2.171884 6.639781 6.445598 3.445504 2.673721 8.712715 4.591875 4.778860 8.665961 9.793341 9.712844 10.735276 10.678484 1.798461 0.000000 6.061274 2.790372 3.037771 5.764385 4.227335 8.052974 2.176041 3.458060 5.481391 2.922137 4.534672 1.093591 3.977740 6.118894 2.209178 3.481725 6.054169 7.187854 2.746215 7.067047 7.976182 2.788668 3.708986 3.760204 4.490505 4.489215 5.496871 6.257604 0.000000 10.316958 4.570325 5.771297 3.087375 4.255142 7.432978 3.448583 2.179047 5.509761 4.545191 2.944325 3.978376 1.094035 6.248952 3.456110 2.188322 7.145924 6.452825 5.845834 8.061409 8.152614 6.269649 6.953427 7.672981 8.242486 8.533955 6.252508 5.465349 5.071698 0.000000 8.466698 2.547300 6.350770 5.385423 5.730888 9.254084 3.887979 3.422208 7.179247 5.369446 4.801210 3.452926 2.191217 7.899531 2.161912 1.093638 8.466542 8.357764 3.917693 9.369786 9.702604 4.636571 4.867124 6.015904 6.195429 6.659590 7.716417 7.412913 4.362715 2.547288 0.000000 10.152272 7.974093 2.693229 5.371434 3.330437 3.940382 4.642066 5.295712 2.777736 3.265830 4.644921 5.550588 6.650383 2.180766 6.846178 7.319402 1.095980 3.428713 8.050101 2.189643 3.437258 7.480995 9.105491 8.068082 9.598971 9.107186 2.593203 3.801482 5.476135 7.320538 8.391305 0.000000 13.080857 9.088144 5.429502 3.226841 3.555803 2.092509 5.606647 5.069574 2.774650 4.817240 3.699336 6.954246 6.074939 2.187499 7.702083 7.334153 3.433142 1.097226 9.768470 3.863991 3.309149 9.476717 11.022323 10.507506 11.923882 11.670161 3.716843 2.460086 7.547241 6.068322 8.201551 4.349697 0.000000 11.188102 9.644550 5.025888 6.922933 5.379469 3.424799 6.602630 7.098851 4.748791 5.459741 6.422651 7.418999 8.315911 3.441199 8.581087 8.983853 2.187845 3.861075 9.606452 1.094532 2.180742 8.751227 10.752144 9.169399 11.099774 10.352290 4.865136 5.571089 7.350440 8.875540 9.979345 2.543815 4.957353 0.000000 13.024675 10.757187 6.678495 6.853558 6.136322 2.090743 7.642187 7.686961 5.398819 6.686013 6.778218 8.644168 8.742745 3.875873 9.582177 9.633636 3.435704 3.307346 10.956439 2.190469 1.096116 10.146205 12.237045 10.750206 12.746077 12.043058 5.902572 5.842516 8.856437 9.019276 10.528904 4.361792 4.176602 2.528561 0.000000 4.966861 2.746731 5.089585 7.045490 5.954331 8.738030 3.937765 4.756904 7.217184 4.873139 5.965061 2.895067 4.770316 7.413855 2.868642 3.918606 7.201511 8.197308 2.186368 7.809171 8.540750 1.094169 3.453286 2.174995 3.933642 3.426272 7.496501 8.012150 2.723990 5.709289 4.387384 6.827187 8.610930 7.949318 9.194849 0.000000 4.979352 2.599033 7.169847 8.950635 8.070705 12.080176 5.802993 6.505253 9.440238 6.951767 7.915102 4.468407 6.105486 10.231179 3.835998 4.820149 10.265800 11.192972 2.168464 11.240681 12.082647 3.443868 1.093459 3.929429 2.186548 3.431586 9.459403 10.024397 4.220252 6.946498 4.787608 9.689013 11.386365 11.481362 12.917103 4.345888 0.000000 2.922181 4.654596 6.440748 9.335648 7.898247 10.307212 6.051468 7.094499 8.983401 6.654307 8.192654 4.966613 7.241610 9.030824 5.150808 6.344554 8.473227 9.927051 3.433313 8.905712 9.817376 2.178819 3.929620 1.093492 3.450345 2.178686 9.068324 9.913924 4.321513 8.208308 6.737154 7.920333 10.521409 8.742821 10.341141 2.509401 5.022876 0.000000 2.924018 4.583777 8.206437 10.867730 9.617632 13.278508 7.423266 8.388895 10.873490 8.320340 9.726983 6.041188 8.202249 11.478380 5.763943 6.955091 11.214434 12.535838 3.433666 12.046249 13.034115 3.933097 2.180653 3.450401 1.093466 2.178530 10.771710 11.624618 5.411421 9.131082 7.019369 10.507999 12.913109 12.060888 13.773111 5.027025 2.530362 4.349087 0.000000 C20H13ClN2O3 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 0 351.67859999999973 AuxInfo=1/0/N:20,17,24,25,22,23,16,13,21,12,18,9,14,26,19,15,8,7,11,10,1,6,5,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:39ClOO1O1NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s5s7;s4s5s8;s7;s8;s9;s2s12;s13s15;s14;s6s14;s2;s17;s6s20;s19;s19;s22;s23;s1s24s25;s9;s9;s12;s13;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257655 0.0769197 0.0661123 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= 17391 NPrTT= 89837 LenC2= 13628 LenP2D= 42443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.72D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 271 271 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1563.29783129213 -1563.09408354409 0.203747748041 -1563.55963392836 -0.465550384275 -1563.62559067079 -0.065956742429 -1563.67265509713 -0.047064426334 -1563.67818333660 -0.005528239469 -1563.67911784748 -0.000934510883 -1563.67917834188 -0.000060494405 -1563.67919103419 -0.000012692309 -1563.67927395949 -0.000082925293 -1563.67927703396 -0.000003074473 -1563.67927301397 0.000004019988 -1563.67928162748 -0.000008613506 -1563.67928178402 -0.000000156539 -1563.67928178955 -0.000000005531 -1563.67928178999 -0.000000000443 -1563.67928179009 -0.000000000096 -1563.67928179017 -0.000000000081 -1563.67928179 18 1.557138529867e+03 -7.957267590716e+03 2.689842928716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 402653184 MDV= 402474611 LenX= 402474611 LenY= 402387734 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.27D+02 1.36D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.74D+02 4.87D+00. 117 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.24D+00 1.12D-01. 117 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.37D-03 2.55D-03. 109 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.68D-07 3.75D-05. 22 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.40D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 6.21D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 602 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.379 29.178 262.296 27.630 10.031 151.979 619.660 105.865 568.090 92.846 61.567 307.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5853.300S 2017-11-22T17:35:56.000+01:00 -100.71599 -18.83535 -18.78111 -18.77920 -14.06746 -14.00323 -10.03873 -10.03655 -10.00952 -9.99805 -9.98500 -9.96077 -9.95554 -9.94948 -9.94934 -9.94784 -9.94393 -9.94378 -9.94313 -9.94281 -9.94138 -9.94026 -9.94012 -9.93396 -9.92784 -9.92305 -9.19498 -7.02084 -7.00696 -7.00662 -1.01725 -0.99690 -0.97896 -0.89757 -0.86829 -0.83095 -0.82197 -0.78224 -0.76185 -0.73497 -0.72446 -0.71509 -0.70998 -0.68970 -0.65812 -0.63107 -0.60927 -0.59445 -0.58215 -0.57468 -0.56411 -0.55561 -0.53232 -0.51848 -0.48413 -0.47487 -0.46502 -0.46004 -0.45244 -0.44908 -0.44565 -0.43541 -0.42777 -0.42741 -0.41615 -0.41261 -0.40850 -0.39455 -0.39165 -0.38607 -0.38148 -0.37501 -0.37035 -0.36401 -0.36270 -0.35888 -0.35737 -0.35565 -0.34931 -0.33860 -0.33000 -0.32044 -0.29583 -0.28164 -0.26950 -0.26672 -0.26206 -0.25888 -0.25528 -0.24747 -0.24143 -0.23510 -0.22118 -0.20366 -0.13120 -0.08973 -0.07137 -0.06819 -0.06313 -0.05736 -0.02894 -0.02515 0.00409 0.03688 0.06281 0.06568 0.07693 0.08448 0.08885 0.09565 0.09875 0.10926 0.10992 0.11801 0.12288 0.12413 0.12610 0.12777 0.13570 0.13776 0.14219 0.14921 0.15377 0.15980 0.16909 0.17102 0.18105 0.18951 0.19082 0.19954 0.20923 0.21163 0.22220 0.23018 0.23619 0.24020 0.24602 0.24880 0.26052 0.26254 0.26520 0.26901 0.27597 0.28282 0.28803 0.29133 0.29543 0.29754 0.30423 0.31307 0.31764 0.31853 0.32142 0.32274 0.32690 0.33089 0.33790 0.34235 0.34372 0.34788 0.35377 0.36061 0.36336 0.36534 0.36759 0.37421 0.37716 0.37825 0.38711 0.38987 0.39244 0.39755 0.40120 0.40533 0.41160 0.41546 0.42258 0.42695 0.43542 0.44105 0.44781 0.45335 0.45649 0.46679 0.47625 0.48799 0.49668 0.51529 0.52184 0.52607 0.53834 0.55158 0.56648 0.57845 0.58361 0.58925 0.59467 0.59847 0.60523 0.61578 0.61930 0.62843 0.63377 0.63508 0.64276 0.66229 0.66825 0.67613 0.68292 0.68705 0.70422 0.71069 0.73449 0.74496 0.76260 0.76746 0.77501 0.78054 0.78773 0.80270 0.81508 0.84694 0.86103 0.86408 0.87762 0.89751 0.90436 0.91145 0.92697 0.92976 0.93491 0.95013 0.95997 0.96425 0.97576 0.98524 0.99284 1.01571 1.02455 1.03394 1.04849 1.07101 1.09715 1.11976 1.12367 1.13112 1.14136 1.16076 1.16675 1.19500 1.20133 1.21510 1.25098 1.28828 1.30196 1.34789 1.35855 1.41391 1.43152 1.45359 1.51219 1.66788 1.72987 1.78418 5.86240 5.89307 5.89700 8.79045 22.22258 22.25982 22.33006 22.45553 22.47026 22.48817 22.53014 22.53968 22.54296 22.57315 22.58142 22.58825 22.59381 22.64301 22.64775 22.65988 22.69700 22.71603 22.73777 22.76849 31.48284 31.51291 41.52372 41.54465 41.55066 217.69171 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 Cl O O O N N 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 H -0.043896 -0.294744 -0.213794 -0.199628 -0.208818 -0.000515 0.219035 0.183151 -0.553594 0.097585 0.100879 -0.485389 -0.342481 0.480764 0.347434 -0.379057 -0.301759 -0.473664 0.348863 -0.192810 -0.328157 -0.337972 -0.365662 -0.182147 -0.173751 -0.122129 0.254680 0.243699 0.302608 0.273047 0.269203 0.276345 0.262997 0.232990 0.243644 0.272511 0.266754 0.261661 0.262119 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.043896 -0.294744 -0.213794 -0.199628 -0.208818 -0.000515 0.219035 0.183151 -0.055214 0.097585 0.100879 -0.182782 -0.069434 0.480764 0.347434 -0.109853 -0.025414 -0.210666 0.348863 0.040180 -0.084513 -0.065462 -0.098909 0.079515 0.088368 -0.122129 0.00000 1.32895903e+00 -1.77040733e-01 2.78531034e-01 3.55379258e+02 2.91777186e+01 2.62295685e+02 2.76296539e+01 1.00310288e+01 1.51978950e+02 -7.9827 -4.1623 -0.0020 -0.0019 -0.0015 1.8444 12.9317 21.4692 24.9612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7957 21.3621 24.6840 26.0529 38.7236 48.5593 92.5355 109.2850 120.6003 160.3526 172.2986 188.8048 207.2505 216.8144 264.3530 279.6932 305.0248 312.5138 335.9477 338.4154 370.5091 391.0767 412.4597 421.0266 426.0959 447.8005 476.9152 510.9368 527.9975 539.3122 580.8327 612.7550 616.5803 632.8600 636.0385 657.1678 669.7756 700.2412 710.3373 722.7572 736.0779 748.3874 778.8650 794.1029 814.5615 819.0147 828.8414 840.1946 856.5760 886.3360 914.1332 927.6406 935.7642 944.1752 954.8760 957.6914 978.4220 979.0210 995.0836 995.5746 1007.1799 1027.3234 1064.6058 1066.8278 1070.2632 1103.3850 1122.3494 1130.9530 1164.6953 1177.3529 1188.5491 1193.9154 1226.6531 1237.1201 1266.4113 1285.1009 1292.8480 1315.4938 1318.6019 1347.0617 1365.4647 1371.0377 1393.8083 1400.6825 1420.2116 1447.1630 1451.1224 1459.5175 1463.0830 1468.2650 1559.7235 1586.8335 1587.5578 1596.0294 1607.5048 1620.8334 1627.9864 1673.4177 3023.2583 3085.7184 3123.7465 3131.3137 3141.2109 3156.4716 3160.8230 3163.9547 3166.3824 3169.7635 3177.3185 3180.0369 3183.0087 7.3770 7.3225 6.7109 4.6452 6.5970 5.8093 8.4268 8.0111 7.3695 7.1559 7.0266 4.9262 8.3041 9.1681 7.5694 7.2023 7.4862 6.9886 2.0886 6.8733 5.6257 3.1537 2.9740 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