Gaussian 09 GINC-KIMIK2020 CBGUSER 000263315 EM64L-G09RevD.01 6-Mar-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 341.66059999999976 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,19,17,13,11,15,16,8,10,12,9,7,18,14,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,19.3,23.1,24.1/rA:43ClOO1OO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s6;s10;s2s8;s8;s2s3s9;s13;s11;s12;s4s5s10;s15s17;s15;s16;s16;s21;s22;s23s24;s7;s10;s9;s6;s11;s11;s13;s17;s19;s20;s20;s20;s21;s22;s23;s24;s4;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13415.inp" -scrdir="/scratch/" chk=000263315.chk nprocshared=4 mem=7GB #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 000263315 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 35 16 16 16 16 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 17 19 20 20 20 21 21 22 22 23 23 24 24 25 9 12 14 14 18 42 18 7 10 29 8 9 26 12 13 14 28 11 18 27 16 30 31 17 15 32 19 20 21 22 19 33 34 35 36 37 23 38 24 39 25 40 25 41 43 1.7731 1.4004 1.3939 1.1999 1.3797 0.9937 1.2035 1.4828 1.4858 1.0231 1.5091 1.5537 1.1315 1.4035 1.3975 1.5168 1.1206 1.539 1.5353 1.1266 1.5055 1.1152 1.1102 1.3978 1.4053 1.0909 1.4061 1.4932 1.4029 1.4024 1.3952 1.0894 1.0903 1.1001 1.1003 1.098 1.3968 1.0928 1.3979 1.0883 1.399 1.0893 1.3983 1.0892 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 12 18 7 7 10 6 6 6 8 8 9 7 7 12 1 1 1 7 7 14 6 6 6 11 11 18 10 10 10 16 16 30 2 2 8 8 8 15 2 2 3 13 13 19 11 11 21 12 12 19 4 4 5 15 15 17 15 15 15 35 35 36 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 42 10 29 29 8 9 26 9 26 26 12 13 13 7 14 28 14 28 28 11 18 27 18 27 27 16 30 31 30 31 31 8 17 17 15 32 32 3 9 9 19 20 20 21 22 22 19 33 33 5 10 10 17 34 34 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 43 43 120.0406 112.9687 114.9858 113.1177 113.0351 108.004 113.7703 107.493 108.9328 110.5621 108.0765 119.9979 121.8772 118.1248 108.7499 106.7153 107.753 113.0101 110.9773 109.4121 111.9896 104.075 113.1094 110.1323 109.4919 107.8288 110.9832 109.9472 110.2557 110.2341 110.2552 105.0054 122.4148 114.8034 122.7423 120.4645 119.5253 120.008 115.6863 117.5211 126.7926 119.8507 119.5782 120.571 119.9678 120.1865 119.8457 118.0599 120.0799 121.8595 120.2187 108.4407 131.3379 120.75 119.9331 119.3169 111.3165 111.3661 112.8797 107.1899 106.9149 106.8538 119.9645 119.9163 120.119 119.9114 120.3788 119.7087 120.1956 119.8035 120.0009 120.2228 119.7967 119.9804 119.8597 120.0663 120.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 14 14 12 12 42 42 10 10 10 29 29 29 7 7 7 29 29 29 6 6 9 9 26 26 6 6 6 8 8 8 26 26 26 7 7 13 13 7 7 12 12 1 1 7 7 28 28 6 6 6 18 18 18 27 27 27 6 6 11 11 27 27 10 10 30 30 31 31 2 2 8 8 8 8 32 32 13 13 20 20 13 13 13 19 19 19 11 11 22 22 11 11 21 21 12 12 33 33 16 16 38 38 16 16 39 39 21 21 40 40 22 22 41 41 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 14 14 18 18 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 17 3 9 5 10 8 9 26 8 9 26 11 18 27 11 18 27 12 13 12 13 12 13 1 14 28 1 14 28 1 14 28 2 17 2 17 15 32 15 32 2 3 2 3 2 3 16 30 31 16 30 31 16 30 31 4 5 4 5 4 5 21 22 21 22 21 22 19 33 19 33 19 20 19 20 17 34 17 34 35 36 37 35 36 37 23 38 23 38 24 39 24 39 15 34 15 34 25 40 25 40 25 41 25 41 24 43 24 43 23 43 23 43 16.0322 -166.1971 -173.6272 6.4061 1.4587 -179.0772 174.0876 -64.8528 54.7706 -53.9742 67.0853 -173.2912 147.4892 -93.5687 23.1864 15.5119 134.454 -108.7909 95.9669 -83.8904 -28.0573 152.0854 -146.6791 33.4635 168.5306 -73.1653 50.1707 -70.9303 47.3738 170.7098 49.2385 167.5426 -69.1214 -3.3516 179.0544 176.5111 -1.0829 -179.5239 1.0216 0.6161 -178.8384 80.6836 -99.2789 -38.7994 141.238 -162.9966 17.0409 -168.181 69.5934 -45.7171 76.5182 -45.7074 -161.0179 -41.8856 -164.1112 80.5783 82.6812 -97.9356 -157.1163 22.2669 -37.6956 141.6876 -86.2456 93.7473 35.8129 -144.1941 151.2901 -28.7169 -176.9278 2.7966 0.8347 -179.4408 0.0536 179.9966 179.5055 -0.5516 -0.3106 179.7145 179.7471 -0.2279 -61.8104 57.7482 177.9472 118.1321 -122.3093 -2.1103 -179.8885 0.2826 0.1185 -179.7103 179.888 0.2551 -0.1191 -179.7519 -0.1197 179.8554 -179.8389 0.1361 -0.0596 179.8872 179.769 -0.2842 0.0607 -179.8481 179.6961 -0.2128 0.0009 179.9199 -179.9458 -0.0268 -0.0015 -179.9205 179.9072 -0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92384 LenC2= 15177 LenP2D= 46942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.49D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00141 0.00199 0.00368 0.00488 0.00548 0.00670 0.00883 0.01014 0.01400 0.01544 0.01585 0.01707 0.01918 0.01964 0.02046 0.02068 0.02071 0.02091 0.02094 0.02105 0.02111 0.02113 0.02114 0.02123 0.02133 0.02139 0.02235 0.03109 0.03709 0.03928 0.04420 0.04649 0.05064 0.05236 0.05503 0.05783 0.05998 0.06536 0.06689 0.07111 0.07265 0.09168 0.09755 0.12288 0.12810 0.13283 0.14552 0.15108 0.15544 0.15891 0.15962 0.15993 0.15994 0.16000 0.16000 0.16003 0.16011 0.16046 0.16087 0.16637 0.16895 0.19176 0.20061 0.21843 0.21994 0.22005 0.22392 0.22841 0.23043 0.23537 0.23901 0.24056 0.24206 0.24898 0.25031 0.25319 0.25646 0.25920 0.26987 0.28664 0.29061 0.29908 0.30526 0.31180 0.31551 0.31950 0.32111 0.32253 0.32694 0.33126 0.33503 0.33652 0.33722 0.33868 0.34647 0.34720 0.34790 0.34892 0.34901 0.34926 0.34993 0.35012 0.38626 0.39888 0.41586 0.41664 0.41706 0.42602 0.43283 0.44426 0.44507 0.44784 0.45395 0.45646 0.45721 0.45914 0.46145 0.46466 0.46836 0.48838 0.94494 1.03810 RFO step: Lambda=-2.47273346D-09. 1 2 0.00046259 0.00000031 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.59995 2.69760 2.66995 2.34280 2.65345 1.88404 2.36420 2.81036 2.79811 1.93950 2.86797 2.91642 2.09603 2.66903 2.66905 2.88606 2.07568 2.92839 2.91029 2.08528 2.87911 2.09081 2.08779 2.65734 2.67669 2.07400 2.68590 2.86909 2.68079 2.68220 2.66386 2.06695 2.07153 2.09223 2.08560 2.08733 2.67094 2.07177 2.66964 2.07432 2.67207 2.07096 2.67304 2.07093 2.07076 2.10667 1.91479 2.07545 1.99033 1.99045 1.91895 1.85260 1.95653 1.91277 1.92486 1.89638 2.07399 2.14260 2.06626 1.91279 1.88025 1.82276 1.97283 1.97087 1.89635 1.93252 1.90036 1.89390 1.93994 1.91199 1.88391 1.96729 1.89233 1.85701 1.92669 1.93357 1.88369 2.12951 2.03064 2.12247 2.12423 2.07235 2.08660 2.07892 2.02684 2.17729 2.06030 2.11452 2.10818 2.11429 2.09719 2.07155 2.07496 2.08275 2.12547 2.13278 1.93740 2.20957 2.11810 2.08413 2.08094 1.93875 1.94857 1.94551 1.87416 1.86977 1.88345 2.10560 2.08166 2.09593 2.10823 2.08558 2.08928 2.09817 2.09068 2.09433 2.09559 2.09274 2.09483 2.08722 2.09869 2.09726 0.25046 -2.92659 -3.04259 0.11548 -0.03990 -3.09794 2.71490 -1.50085 0.56715 0.28688 2.35432 -1.86087 2.80497 -1.34037 0.70598 -1.05024 1.08760 3.13395 1.47581 -1.63742 -0.55416 2.61579 -2.64113 0.52882 2.99641 -1.18935 0.97240 -1.21526 0.88217 3.04392 0.88910 2.98652 -1.13491 -0.00200 -3.10628 3.11249 0.00820 3.10906 -0.03843 -0.00429 3.13141 1.42525 -1.69882 -0.69068 2.46843 -2.89283 0.26629 -2.98413 1.16068 -0.86151 1.18446 -0.95392 -2.97611 -0.89596 -3.03433 1.22666 1.59312 -1.46040 -2.55671 0.67296 -0.45957 2.77010 -1.61986 1.50197 0.49911 -2.66225 2.58469 -0.57666 -3.10979 0.02961 -0.00350 3.13590 -0.00409 3.11735 -3.13974 -0.01830 0.00900 -3.13666 -3.11252 0.02500 -1.73009 0.36134 2.46925 1.39080 -2.80096 -0.69304 3.12111 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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 -0.00009 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00007 -0.00004 0.00006 0.00004 0.00007 0.00009 0.00006 0.00008 -0.00002 -0.00004 -0.00002 -0.00006 0.00002 -0.00005 0.00002 -0.00003 0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00013 0.00008 0.00006 0.00001 -0.00005 -0.00011 0.00003 -0.00004 0.00004 0.00003 0.00006 0.00006 0.00003 0.00003 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 -0.00012 0.00009 0.00011 0.00006 0.00009 0.00008 0.00010 -0.00006 -0.00005 -0.00005 -0.00004 -0.00007 -0.00006 -0.00008 -0.00003 -0.00003 0.00001 -0.00004 -0.00007 0.00002 0.00000 0.00002 -0.00002 0.00005 0.00001 0.00031 0.00032 0.00030 0.00028 0.00029 0.00027 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00002 -0.00004 0.00005 0.00008 -0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00002 -0.00003 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00004 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 0.00000 -0.00008 -0.00005 0.00003 -0.00004 0.00000 -0.00004 0.00025 0.00022 0.00026 0.00023 0.00019 0.00023 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00006 0.00002 0.00000 0.00008 0.00003 -0.00001 0.00007 -0.00002 -0.00005 0.00003 -0.00008 -0.00011 -0.00004 0.00014 0.00010 0.00007 0.00003 -0.00004 -0.00010 0.00004 -0.00002 0.00003 -0.00004 0.00008 0.00001 -0.00001 -0.00008 -0.00004 -0.00007 -0.00007 -0.00005 -0.00008 -0.00008 -0.00001 -0.00004 -0.00005 0.00022 0.00018 0.00021 0.00018 0.00019 0.00015 -0.00015 -0.00014 -0.00010 -0.00010 -0.00011 -0.00011 -0.00009 -0.00005 -0.00006 -0.00001 -0.00007 -0.00020 -0.00001 -0.00014 0.00004 0.00001 0.00017 0.00014 0.00189 0.00182 0.00189 0.00175 0.00168 0.00176 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00004 0.00000 0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 3.60001 2.69760 2.66993 2.34281 2.65342 1.88404 2.36421 2.81031 2.79810 1.93950 2.86799 2.91642 2.09605 2.66902 2.66903 2.88604 2.07569 2.92839 2.91033 2.08528 2.87911 2.09081 2.08779 2.65734 2.67671 2.07400 2.68588 2.86910 2.68079 2.68220 2.66387 2.06695 2.07153 2.09225 2.08560 2.08730 2.67094 2.07177 2.66963 2.07432 2.67207 2.07096 2.67304 2.07093 2.07076 2.10667 1.91479 2.07551 1.99032 1.99043 1.91891 1.85264 1.95661 1.91274 1.92484 1.89636 2.07401 2.14257 2.06627 1.91273 1.88023 1.82273 1.97288 1.97092 1.89635 1.93251 1.90038 1.89393 1.93993 1.91198 1.88389 1.96732 1.89235 1.85698 1.92669 1.93355 1.88369 2.12952 2.03065 2.12246 2.12423 2.07234 2.08660 2.07893 2.02686 2.17727 2.06030 2.11450 2.10821 2.11430 2.09718 2.07154 2.07497 2.08275 2.12546 2.13278 1.93741 2.20956 2.11810 2.08414 2.08094 1.93871 1.94855 1.94556 1.87414 1.86977 1.88349 2.10560 2.08165 2.09593 2.10823 2.08558 2.08927 2.09817 2.09067 2.09434 2.09560 2.09273 2.09483 2.08722 2.09869 2.09725 0.25038 -2.92664 -3.04257 0.11544 -0.03990 -3.09798 2.71515 -1.50063 0.56741 0.28711 2.35450 -1.86064 2.80495 -1.34041 0.70595 -1.05023 1.08759 3.13395 1.47576 -1.63739 -0.55422 2.61581 -2.64113 0.52890 2.99644 -1.18935 0.97247 -1.21528 0.88212 3.04394 0.88902 2.98641 -1.13495 -0.00186 -3.10618 3.11256 0.00823 3.10902 -0.03853 -0.00425 3.13138 1.42528 -1.69885 -0.69060 2.46845 -2.89284 0.26621 -2.98417 1.16062 -0.86158 1.18441 -0.95399 -2.97619 -0.89597 -3.03437 1.22662 1.59334 -1.46021 -2.55650 0.67314 -0.45939 2.77025 -1.62001 1.50183 0.49901 -2.66234 2.58458 -0.57677 -3.10988 0.02956 -0.00355 3.13589 -0.00417 3.11715 -3.13975 -0.01844 0.00904 -3.13665 -3.11235 0.02514 -1.72820 0.36316 2.47114 1.39255 -2.79927 -0.69128 3.12110 -0.01915 -0.00102 -3.14127 -3.12030 0.03676 0.00201 -3.12411 -0.00531 3.14038 3.13849 0.00099 -0.00130 3.13683 3.13894 -0.00611 -0.00070 -3.13444 3.12539 -0.00835 0.00263 3.13808 -3.13549 -0.00005 -0.00164 -3.13709 3.13210 -0.00336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003399 0.000463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.232152e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 17 19 20 20 20 21 21 22 22 23 23 24 24 25 9 12 14 14 18 42 18 7 10 29 8 9 26 12 13 14 28 11 18 27 16 30 31 17 15 32 19 20 21 22 19 33 34 35 36 37 23 38 24 39 25 40 25 41 43 1.905 1.4275 1.4129 1.2398 1.4041 0.997 1.2511 1.4872 1.4807 1.0263 1.5177 1.5433 1.1092 1.4124 1.4124 1.5272 1.0984 1.5496 1.5401 1.1035 1.5236 1.1064 1.1048 1.4062 1.4164 1.0975 1.4213 1.5183 1.4186 1.4194 1.4097 1.0938 1.0962 1.1072 1.1037 1.1046 1.4134 1.0963 1.4127 1.0977 1.414 1.0959 1.4145 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 12 18 7 7 10 6 6 6 8 8 9 7 7 12 1 1 1 7 7 14 6 6 6 11 11 18 10 10 10 16 16 30 2 2 8 8 8 15 2 2 3 13 13 19 11 11 21 12 12 19 4 4 5 15 15 17 15 15 15 35 35 36 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 42 10 29 29 8 9 26 9 26 26 12 13 13 7 14 28 14 28 28 11 18 27 18 27 27 16 30 31 30 31 31 8 17 17 15 32 32 3 9 9 19 20 20 21 22 22 19 33 33 5 10 10 17 34 34 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 43 43 120.7035 109.7093 118.9145 114.0377 114.0443 109.9478 106.146 112.1009 109.5937 110.2863 108.6546 118.8307 122.7619 118.3881 109.5945 107.7304 104.4362 113.0349 112.9227 108.6531 110.7252 108.8824 108.5125 111.1504 109.549 107.94 112.7175 108.4225 106.3986 110.3912 110.7856 107.9274 122.0122 116.3472 121.6084 121.7092 118.7366 119.5533 119.1136 116.1294 124.7496 118.0467 121.1532 120.7899 121.1398 120.1599 118.6909 118.8864 119.3331 121.7804 122.199 111.005 126.5991 121.3583 119.4121 119.2292 111.0821 111.6448 111.4698 107.3814 107.1301 107.9135 120.6421 119.2702 120.0877 120.7924 119.4949 119.7068 120.2165 119.7869 119.9963 120.0687 119.9049 120.0248 119.5892 120.246 120.164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 12 12 42 42 10 10 10 29 29 29 7 7 7 29 29 29 6 6 9 9 26 26 6 6 6 8 8 8 26 26 26 7 7 13 13 7 7 12 12 1 1 7 7 28 28 6 6 6 18 18 18 27 27 27 6 6 11 11 27 27 10 10 30 30 31 31 2 2 8 8 8 8 32 32 13 13 20 20 13 13 13 19 19 19 11 11 22 22 11 11 21 21 12 12 33 33 16 16 38 38 16 16 39 39 21 21 40 40 22 22 41 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 14 14 18 18 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 17 3 9 5 10 8 9 26 8 9 26 11 18 27 11 18 27 12 13 12 13 12 13 1 14 28 1 14 28 1 14 28 2 17 2 17 15 32 15 32 2 3 2 3 2 3 16 30 31 16 30 31 16 30 31 4 5 4 5 4 5 21 22 21 22 21 22 19 33 19 33 19 20 19 20 17 34 17 34 35 36 37 35 36 37 23 38 23 38 24 39 24 39 15 34 15 34 25 40 25 40 25 41 25 41 24 43 24 43 23 43 23 14.3503 -167.6812 -174.3276 6.6167 -2.2862 -177.4989 155.5522 -85.9924 32.4952 16.4369 134.8923 -106.6201 160.7131 -76.7977 40.4494 -60.1742 62.315 179.5621 84.5577 -93.8174 -31.7512 149.8737 -151.3256 30.2993 171.6815 -68.1446 55.7146 -69.6293 50.5445 174.4037 50.9414 171.1152 -65.0255 -0.1144 -177.9768 178.3324 0.4701 178.1361 -2.2017 -0.2459 179.4163 81.6608 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:20,25,23,24,21,22,19,17,13,11,15,16,8,10,12,9,7,18,14,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,19.3,23.1,24.1/rA:43ClOO1OO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s6;s10;s2s8;s8;s2s3s9;s13;s11;s12;s4s5s10;s15s17;s15;s16;s16;s21;s22;s23s24;s7;s10;s9;s6;s11;s11;s13;s17;s19;s20;s20;s20;s21;s22;s23;s24;s4;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296397 0.000000 3.445466 2.198353 0.000000 4.845840 6.043633 6.201487 0.000000 6.564987 6.793786 6.983603 2.241338 0.000000 4.065947 3.555169 4.020923 2.958480 3.239994 0.000000 2.707220 2.912216 3.632226 3.170862 4.265312 1.482766 0.000000 3.181163 2.457233 4.046570 4.349229 5.226942 2.420550 1.509061 0.000000 1.773148 2.489534 2.433269 4.074032 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2.153225 6.928493 7.460504 3.765969 3.094681 4.775988 4.266024 4.985992 2.674288 0.000000 2.424640 3.391898 2.599706 4.102268 5.286020 2.668830 2.215577 3.478161 1.098404 2.985355 3.967498 3.876423 4.702346 2.147561 5.921037 4.792894 5.267156 4.133391 6.130964 7.238821 6.010768 4.767085 6.988871 5.951490 6.967451 2.576804 2.354972 0.000000 4.875269 3.558779 4.393917 3.673443 3.091685 1.026340 2.123333 2.493931 3.238377 2.117598 2.759885 3.190168 3.152682 3.549913 4.199332 4.217327 4.216658 2.734904 4.621294 5.329995 4.970407 5.169413 6.348113 6.505246 7.012352 2.807136 2.998993 3.639372 0.000000 6.779463 5.676186 5.640802 4.084021 2.699767 2.780801 4.246741 5.069186 4.972880 2.170063 1.106408 5.691699 5.676930 5.271925 6.733528 2.172566 6.734925 2.728985 7.185382 7.694277 2.705972 3.422849 4.099537 4.605535 4.878711 4.646647 3.082207 4.799891 2.626694 0.000000 5.934304 4.878159 4.229826 4.520511 3.999778 2.611533 3.920134 4.946112 4.069350 2.142119 1.104811 5.313159 5.934060 4.164136 7.046925 2.176351 6.511689 3.468766 7.274112 8.246642 3.418901 2.712555 4.598956 4.101186 4.875298 4.501141 2.537200 3.690380 2.929121 1.788090 0.000000 4.562728 4.643056 6.193338 3.893074 4.296652 3.496507 2.779458 2.165630 4.157626 4.370908 5.659292 3.417851 1.097513 4.979950 2.178158 6.821423 3.918747 3.998433 3.431681 2.764842 7.299747 7.722316 8.531131 8.895311 9.261291 2.530575 4.827111 4.910668 3.341532 5.601898 6.053371 0.000000 5.157714 2.596292 4.762897 7.834829 7.888380 5.252589 4.686193 3.441611 4.795789 6.728967 7.413273 2.163504 3.914844 3.991015 3.467289 8.895212 1.093783 7.450043 2.192617 4.747233 9.874959 9.477404 11.226407 10.877545 11.685358 5.527544 7.100315 5.828093 4.997475 7.383285 7.014026 5.012229 0.000000 6.278754 4.573583 6.859646 7.987019 7.902566 6.079604 5.440147 3.923792 6.115762 7.488729 8.349964 3.416638 3.428717 5.839637 2.179927 9.820524 2.167468 7.719570 1.096206 2.759177 10.535335 10.648962 11.911013 12.011269 12.594679 5.949960 8.014523 7.194383 5.613734 8.121724 8.258886 4.341574 2.521137 0.000000 6.479494 6.244580 8.307127 7.128852 7.386817 6.513343 5.651154 4.405437 6.675982 7.605631 8.790501 4.842204 3.154757 7.095968 2.177202 10.055498 4.300551 7.277503 3.016200 1.107161 10.516034 10.969491 11.777375 12.183814 12.559153 5.576338 8.058177 7.644357 6.176449 8.599693 9.049465 3.313921 5.122916 3.072306 0.000000 6.669232 6.280859 8.215785 6.033903 5.935673 5.678131 5.131950 4.097622 6.446941 6.595883 7.691519 4.869800 2.694596 6.998088 2.181575 8.889483 4.635968 6.042375 3.455736 1.103652 9.177393 9.939610 10.426671 11.103712 11.328516 4.994611 7.199586 7.299756 5.210802 7.372786 8.106267 2.466201 5.604931 3.794766 1.781546 0.000000 7.314447 6.256701 8.428747 7.464752 7.166509 6.434144 5.929438 4.594915 7.078205 7.577463 8.519374 4.867672 3.395045 7.269842 2.180088 9.860093 4.141674 7.284155 2.763941 1.104566 10.253026 10.902595 11.579513 12.158597 12.471664 6.078813 8.235562 8.051495 5.841405 8.126378 8.757747 3.703667 4.877157 2.596548 1.779405 1.785506 0.000000 8.368804 7.961343 7.772133 4.223662 2.720412 4.714187 5.967479 6.958398 6.765897 3.529030 2.764548 7.852292 7.310172 7.406931 8.449473 2.176063 8.919760 3.161163 9.175393 9.143606 1.096335 3.434409 2.180212 3.920124 3.444524 5.949313 4.112199 6.378607 4.706768 2.494897 3.740307 6.894355 9.680603 10.116729 10.007988 8.563445 9.634271 0.000000 6.521930 6.508090 5.118485 5.082793 5.287304 4.411140 5.310888 6.667619 5.003033 3.412876 2.749486 7.123984 7.714879 5.373676 8.982618 2.180282 8.460100 4.516270 9.289523 10.176933 3.437019 1.097681 3.918134 2.176604 3.441787 5.565642 2.968377 4.118563 5.080676 3.748186 2.508990 7.681143 8.952036 10.333560 10.849899 9.972374 10.837034 4.342125 0.000000 10.043337 10.085215 9.513808 5.751184 4.880193 6.874299 8.001427 9.174858 8.578114 5.490876 4.738121 10.100988 9.571257 9.316699 10.789623 3.450065 11.259223 5.123545 11.561571 11.453392 2.176620 3.916434 1.095905 3.438913 2.179411 7.833005 5.678169 7.955101 7.058634 4.799733 5.547177 9.063752 12.013574 12.536067 12.251163 10.807997 12.009168 2.507448 5.014001 0.000000 8.553378 8.975822 7.496900 6.399043 6.657033 6.663918 7.515667 8.948425 7.259093 5.410596 4.727531 9.538782 9.875911 7.790728 11.204757 3.452320 10.892220 6.047706 11.645695 12.286771 3.919651 2.177260 3.439001 1.095890 2.180168 7.535475 4.904405 6.279030 7.308794 5.555614 4.802606 9.667331 11.428746 12.705392 12.939636 11.948019 12.987662 5.015984 2.503066 4.346714 0.000000 5.914561 6.969397 7.338598 0.996993 2.410352 3.996315 4.090158 5.008280 5.172319 3.301426 4.457634 6.367061 4.906238 6.480971 6.185230 4.707820 7.408117 1.977335 7.317579 6.614327 4.691696 5.529212 5.493114 6.224205 6.210487 3.270697 3.434587 5.061035 4.325191 4.675325 5.358679 4.042092 8.423868 8.301619 7.113853 5.906499 7.467267 4.449878 5.932070 5.858223 7.041032 0.000000 10.124523 10.509616 9.409218 6.683467 6.507491 7.645339 8.634592 10.006489 8.782560 6.215806 5.467200 10.809459 10.666924 9.478306 11.985251 3.943850 12.103140 6.293219 12.631936 12.845841 3.445005 3.442908 2.182003 2.181588 1.095801 8.492633 5.989188 7.919947 8.098065 5.954978 5.950514 10.257747 12.766081 13.670854 13.560151 12.315177 13.502976 4.350830 4.346948 2.513860 2.513484 7.016904 0.000000 0.3382957 0.1103187 0.0955813 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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92384 LenC2= 15063 LenP2D= 46432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.85D-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= 282 282 282 282 282 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1548.56067530987 -1548.46903955305 0.091635756819 -1548.84090890522 -0.371869352169 -1548.86892504085 -0.028016135627 -1549.03484105371 -0.165916012859 -1549.04089272574 -0.006051672035 -1549.04167483042 -0.000782104671 -1549.04215930529 -0.000484474871 -1549.04218208691 -0.000022781619 -1549.04225884013 -0.000076753225 -1549.04226686863 -0.000008028498 -1549.04226278186 0.000004086771 -1549.04226823796 -0.000005456107 -1549.04226844718 -0.000000209216 -1549.04226845419 -0.000000007007 -1549.04226845435 -0.000000000162 -1549.04226845438 -0.000000000033 -1549.04226845436 0.000000000022 -1549.04226845 18 1.543751023479e+03 -8.244359385969e+03 2.846268699003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. -2.69453670e-01 1.31575974e+00 5.18197531e-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 40 41 42 43 17 8 8 8 8 7 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 1 1 1 1 1 -0.022849462 -0.014155877 0.042538231 -0.003205799 -0.001365350 -0.001186742 0.043144908 -0.056996249 -0.014754148 -0.012616752 -0.009431847 0.025724456 0.024195956 0.054218272 -0.039197164 0.004885374 -0.010130685 0.009849798 0.001449146 0.011849298 0.003488442 0.001401017 -0.000311653 0.005958869 0.030357291 0.015538107 -0.023857452 0.000696094 0.003551465 -0.003821450 -0.005159944 0.003271383 -0.012253379 -0.009361130 0.002726870 -0.001986727 -0.001143833 -0.000574080 -0.000854808 -0.019025938 0.034860442 0.006308098 -0.002410596 0.005586856 0.000325453 -0.007378767 0.001861732 -0.007145700 -0.000265152 -0.001993419 -0.001821296 -0.011165803 -0.045913813 0.027303494 -0.005900717 -0.000223492 -0.002143447 -0.006847442 0.011186451 0.001365893 -0.000593816 0.008967432 -0.000243663 -0.001270108 -0.004326579 0.000252664 0.006672034 0.007836092 0.002866103 0.003426326 -0.010820639 0.001752903 0.009923139 -0.001134261 0.003367462 -0.001434769 -0.008996874 -0.013200170 -0.002446556 0.007135680 -0.007799837 -0.012689197 -0.000650538 -0.004079873 -0.001265168 0.000531337 -0.005315797 -0.001456940 -0.002056210 0.006076506 -0.001014042 -0.001687920 0.004847316 0.001796399 0.002322722 0.002149038 0.000204923 -0.002673713 -0.001210202 -0.003341186 0.001303233 -0.000693085 -0.000196300 0.001783287 0.004059964 0.002050172 0.003510369 -0.000659801 -0.003050632 -0.001666393 -0.001906292 -0.000809440 0.001124728 -0.001283516 -0.004012961 -0.004015683 -0.001935197 0.002883085 0.003396682 0.000797866 0.001858605 -0.004260517 0.000435245 0.001105803 0.001756340 -0.003540190 0.004862178 -0.000932985 0.001422134 0.056996249 0.013234982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1549.06970374409 -1549.06972500750 -0.000021263410 -1549.06972465006 0.000000357443 -1549.06972512640 -0.000000476346 -1549.06972513758 -0.000000011179 -1549.06972514907 -0.000000011482 -1549.06972514948 -0.000000000417 -1549.06972514949 -0.000000000002 -1549.06972514961 -0.000000000126 -1549.06972515 9 1.542520396676e+03 -8.170342266882e+03 2.810050179470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 O 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74385 1.22401 0.97447 1.01154 1.08705 0.92537 1.79617 1.80178 1.78894 0.22810 0.22756 0.22908 0.83684 0.90903 0.74007 0.82538 0.94916 0.70908 1.13236 0.85927 0.95277 0.88969 1.12093 1.09042 1.21851 0.27473 0.27740 0.40367 1.13256 0.85909 0.98394 0.84856 1.14131 1.04513 1.18017 0.35555 0.23797 0.37871 1.13239 0.85934 0.95497 0.89319 1.25409 1.13253 1.05296 0.51207 0.35014 0.27865 1.13254 0.85914 0.97705 0.85269 1.02345 1.12629 1.22507 0.37395 0.26062 0.40189 1.15930 0.83103 0.82370 0.77853 0.90166 1.16417 0.98910 0.08953 0.44218 0.19610 1.17433 0.81398 0.72593 0.63980 0.84566 0.86920 0.89120 -0.01046 0.07414 0.17903 1.17428 0.81390 0.74513 0.39049 0.88178 0.90351 0.83517 -0.08184 -0.11403 0.07849 1.17454 0.81379 0.73017 0.79305 0.88621 0.89772 0.75928 0.31255 0.09196 0.10582 1.17436 0.81400 0.73639 0.58725 0.80591 0.86967 0.92192 -0.00878 0.11950 0.12763 1.17424 0.81412 0.71946 0.71851 0.86091 0.95154 0.87253 0.08821 0.27140 0.14231 1.17441 0.81383 0.76799 0.36659 0.90893 0.76141 0.87311 -0.03940 0.06605 0.11799 1.17437 0.81393 0.74841 0.59840 0.89547 0.90039 0.82319 0.17317 0.22431 0.24116 1.17462 0.81398 0.80221 0.22658 0.76744 0.84566 0.82122 0.11914 0.06319 0.12360 1.17441 0.81404 0.75681 0.38697 0.88226 0.88390 0.80827 -0.12403 -0.09241 0.06076 1.17441 0.81399 0.75439 0.39845 0.88353 0.91386 0.78135 -0.11160 -0.24410 0.15227 1.17434 0.81405 0.75083 0.55387 0.88153 0.91854 0.82888 0.11487 0.10429 0.21599 1.17474 0.81384 0.81301 0.25607 0.70330 0.92483 0.77880 0.18693 0.10685 0.06274 1.17440 0.81406 0.75204 0.56949 0.90466 0.88894 0.81512 0.18658 0.06804 0.18165 1.17419 0.81433 0.72298 0.73433 0.92431 0.88048 0.92925 0.22916 0.16924 0.23462 1.17440 0.81403 0.75280 0.56310 0.90750 0.92491 0.77915 0.06868 0.17321 0.24232 1.17439 0.81405 0.75136 0.55708 0.90798 0.92157 0.78155 0.10400 0.17376 0.22693 1.17442 0.81414 0.75539 0.52407 0.90569 0.92554 0.77178 0.04895 0.10225 0.21231 1.17442 0.81415 0.75571 0.52269 0.90292 0.92519 0.77476 0.03605 0.09273 0.22964 1.17442 0.81417 0.75528 0.53573 0.92140 0.90345 0.77687 0.15164 -0.01958 0.22594 0.51046 0.18084 0.51491 0.22005 0.50873 0.18205 0.49526 0.19937 0.51002 0.25838 0.50915 0.24844 0.51497 0.24041 0.50990 0.22630 0.51485 0.24427 0.50644 0.25281 0.51069 0.26192 0.50891 0.26166 0.51385 0.22931 0.51578 0.24719 0.51604 0.25708 0.51596 0.25729 0.47157 0.15023 0.51582 0.25479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O N 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 H H H H H -0.007465 -0.219741 -0.162991 -0.420331 -0.232698 -0.375296 -0.202803 0.373128 -0.565085 -0.147866 -0.613237 0.189092 -0.592784 0.242367 0.449011 0.483461 -0.357192 0.178895 -0.354979 -0.812880 -0.400098 -0.412664 -0.234538 -0.228268 -0.239333 0.308700 0.265041 0.309228 0.305373 0.231597 0.242406 0.244613 0.263806 0.240885 0.240754 0.227382 0.229423 0.256839 0.237022 0.226879 0.226753 0.378202 0.229392 0.00000 -2.81307014e-01 2.00709296e+00 5.43528957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7150 5.1015 1.3815 5.3334 -131.5776 -164.4365 -155.2291 -14.5657 7.7960 2.1028 18.8368 -14.0221 -4.8147 -14.5657 7.7960 2.1028 24.8958 134.9588 3.7695 40.7905 61.1595 -6.1733 8.7545 45.0642 39.3321 -4.5148 -9980.3141 -3163.1617 -1099.4988 -355.5473 438.2007 -365.1475 68.6303 74.1834 108.9838 -2184.5213 -2132.3430 -643.0839 3.7663 22.4053 -71.5646 0 -1549.0697251 6.434E-9 5.316E-6 14.0047192,-10.4250737,-3.5796455,-10.8292661,5.7961188,1.5633834 C01 [X(C19H18Cl1N1O4)] -0.281307 2.007093 0.543529 @ -0.000003817 0.000006858 0.000013327 -0.000000640 -0.000002420 0.000011219 0.000005666 -0.000006374 0.000010225 0.000001349 0.000006548 -0.000008738 0.000000381 0.000004847 -0.000009328 -0.000009883 -0.000001495 0.000007229 0.000013755 0.000006558 -0.000002766 -0.000009754 -0.000008308 -0.000000515 0.000004776 0.000006154 -0.000008393 0.000001050 -0.000009475 -0.000008064 -0.000002707 0.000002272 0.000003656 0.000007468 -0.000002817 0.000004252 0.000002813 -0.000000101 -0.000004558 -0.000008698 0.000001129 0.000018751 0.000001436 0.000000691 -0.000004651 0.000000649 -0.000002519 -0.000001212 -0.000000739 0.000001639 0.000001638 -0.000002497 0.000006323 0.000003824 0.000000693 -0.000004398 0.000000466 -0.000000240 0.000004544 -0.000013653 0.000002343 -0.000000900 -0.000001868 0.000003136 0.000000681 0.000001296 -0.000000768 -0.000000954 -0.000004515 -0.000001562 0.000002400 0.000004702 -0.000000615 0.000002903 0.000000073 -0.000003137 0.000004870 0.000003651 0.000001652 0.000003020 0.000003493 0.000002224 0.000000951 0.000009228 0.000000698 -0.000003326 0.000001134 0.000001557 -0.000006670 -0.000002236 0.000001134 -0.000005092 0.000005473 -0.000000143 0.000001175 -0.000004651 0.000000000 -0.000006542 0.000005732 -0.000000339 -0.000006826 -0.000001566 -0.000002121 0.000000525 -0.000006888 -0.000000965 -0.000004272 -0.000010829 -0.000003305 -0.000002585 -0.000006168 0.000000151 -0.000003318 -0.000007586 0.000000624 -0.000000189 0.000007923 -0.000001106 0.000000407 -0.000007097 -0.000000084 0.000003040 0.000006429 0.000000093 0.000008257 -0.000007835 -0.000000528 0.000002787 -0.000000604 341.66059999999976 AuxInfo=1/0/N:20,25,23,24,21,22,19,17,13,11,15,16,8,10,12,9,7,18,14,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,19.3,23.1,24.1/rA:43ClOO1OO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s6;s10;s2s8;s8;s2s3s9;s13;s11;s12;s4s5s10;s15s17;s15;s16;s16;s21;s22;s23s24;s7;s10;s9;s6;s11;s11;s13;s17;s19;s20;s20;s20;s21;s22;s23;s24;s4;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000263315 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66059999999976 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,19,17,13,11,15,16,8,10,12,9,7,18,14,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,19.3,23.1,24.1/rA:43ClOO1OO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s6;s10;s2s8;s8;s2s3s9;s13;s11;s12;s4s5s10;s15s17;s15;s16;s16;s21;s22;s23s24;s7;s10;s9;s6;s11;s11;s13;s17;s19;s20;s20;s20;s21;s22;s23;s24;s4;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15040.inp" -scrdir="/scratch/" chk=000263315-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263315 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 35 16 16 16 16 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000051 0.086578 0.026252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2268.7019944591 294 684 294 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:20,25,23,24,21,22,19,17,13,11,15,16,8,10,12,9,7,18,14,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,19.3,23.1,24.1/rA:43ClOO1OO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s6;s10;s2s8;s8;s2s3s9;s13;s11;s12;s4s5s10;s15s17;s15;s16;s16;s21;s22;s23s24;s7;s10;s9;s6;s11;s11;s13;s17;s19;s20;s20;s20;s21;s22;s23;s24;s4;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418290 0.000000 3.566640 2.288600 0.000000 5.168224 6.177879 6.390618 0.000000 6.675322 6.510281 6.958704 2.325721 0.000000 4.131945 3.391386 3.827316 3.182211 3.210563 0.000000 2.825384 2.903408 3.656499 3.315496 4.096965 1.487177 0.000000 3.274278 2.483987 4.136761 4.426746 4.851514 2.460698 1.517663 0.000000 1.905012 2.495848 2.455179 4.283893 5.323839 2.422806 1.543304 2.501202 0.000000 4.872825 4.734571 4.635181 2.427690 2.496895 1.480698 2.556084 3.805891 3.246197 0.000000 6.124280 5.404633 5.021573 3.706652 2.986962 2.493563 3.861262 4.946647 4.334829 1.549637 0.000000 3.521684 1.427510 3.586120 5.719732 5.996657 3.237317 2.522986 1.412387 2.821994 4.691640 5.580267 0.000000 4.231196 3.753001 5.546434 4.589830 4.878028 3.371429 2.572572 1.412398 3.788032 4.542738 5.732162 2.426227 0.000000 2.780932 1.412874 1.239757 5.586182 6.201007 3.007734 2.561014 2.913297 1.527239 4.058994 4.745102 2.468528 4.320474 0.000000 5.182750 4.254637 6.350761 5.953092 6.022558 4.592964 3.876144 2.470672 4.920724 5.848050 6.912792 2.828653 1.416443 5.158484 0.000000 7.059106 6.777367 6.079174 4.057865 3.499605 3.850143 5.063318 6.296898 5.402136 2.558545 1.523557 7.007783 7.036159 5.948092 8.281802 0.000000 4.604803 2.407692 4.693799 6.867245 6.964813 4.482139 3.832239 2.460516 4.199131 5.955115 6.773576 1.406206 2.821285 3.707349 2.468303 8.245773 0.000000 5.590179 5.793415 6.032771 1.404143 1.251081 2.457687 3.198687 4.243420 4.273728 1.540062 2.548603 5.408531 4.518582 5.293920 5.821502 3.126163 6.537720 0.000000 5.320101 3.703823 5.968239 6.951911 6.962131 5.023453 4.344156 2.827600 5.060576 6.431631 7.348188 2.424809 2.433030 4.885291 1.421315 8.802954 1.409654 6.698328 0.000000 6.408294 5.772551 7.853546 6.603635 6.579682 5.789812 5.128453 3.862904 6.285741 6.892781 7.973874 4.346651 2.556652 6.649397 1.518258 9.270378 3.858207 6.569927 2.556263 0.000000 8.151147 7.928911 7.430678 4.312257 3.342950 4.773797 5.990948 7.145633 6.558191 3.441264 2.563019 7.987262 7.667913 7.201624 8.885599 1.418612 9.156115 3.392698 9.547732 9.697970 0.000000 7.132648 7.140948 5.995434 4.796699 4.762721 4.602945 5.626294 6.982477 5.592333 3.368364 2.551219 7.589269 7.881900 6.099264 9.169754 1.419358 8.903542 4.159646 9.605226 10.254998 2.441382 0.000000 9.153432 9.190173 8.495355 5.211936 4.519341 6.073748 7.203351 8.437961 7.659095 4.669945 3.862201 9.302584 8.960709 8.357627 10.213471 2.460493 10.508625 4.545806 10.910395 10.993134 1.413401 2.820545 0.000000 8.257715 8.518538 7.271596 5.619525 5.652217 5.940136 6.902298 8.299653 6.848843 4.616509 3.855020 8.962384 9.144223 7.427382 10.461408 2.462382 10.288624 5.144248 10.960331 11.487561 2.823789 1.412714 2.444475 0.000000 9.204661 9.455041 8.430786 5.804407 5.554522 6.572693 7.604485 8.954881 7.789426 5.156628 4.371406 9.741273 9.632474 8.460395 10.938551 2.848054 11.024759 5.308678 11.559689 11.827962 2.451267 2.449297 1.413998 1.414512 0.000000 2.895619 3.918321 4.545725 2.572658 3.875730 2.164069 1.109172 2.168142 2.169591 2.712140 4.218449 3.397888 2.733085 3.496673 4.129434 5.202864 4.594920 2.899998 4.869992 5.158684 5.981974 5.762902 7.098900 6.914602 7.514325 0.000000 4.396743 4.886515 4.403120 2.456354 3.312277 2.108960 2.686916 4.150016 2.935938 1.103480 2.182526 5.004222 5.006630 3.942664 6.371352 2.741648 6.358302 2.153225 6.928493 7.460503 3.765968 3.094681 4.775987 4.266025 4.985992 2.674287 0.000000 2.424640 3.391897 2.599706 4.102267 5.286020 2.668830 2.215576 3.478160 1.098404 2.985355 3.967498 3.876422 4.702345 2.147561 5.921036 4.792893 5.267156 4.133391 6.130963 7.238820 6.010768 4.767085 6.988871 5.951491 6.967451 2.576803 2.354972 0.000000 4.875268 3.558778 4.393917 3.673444 3.091685 1.026339 2.123332 2.493930 3.238376 2.117598 2.759885 3.190167 3.152682 3.549911 4.199331 4.217327 4.216658 2.734904 4.621293 5.329995 4.970408 5.169413 6.348113 6.505247 7.012352 2.807135 2.998992 3.639371 0.000000 6.779462 5.676186 5.640802 4.084022 2.699767 2.780800 4.246741 5.069185 4.972879 2.170062 1.106408 5.691699 5.676930 5.271924 6.733528 2.172565 6.734925 2.728985 7.185381 7.694277 2.705973 3.422849 4.099537 4.605536 4.878711 4.646646 3.082207 4.799891 2.626694 0.000000 5.934304 4.878160 4.229827 4.520511 3.999777 2.611533 3.920134 4.946112 4.069350 2.142118 1.104810 5.313159 5.934061 4.164136 7.046925 2.176350 6.511690 3.468766 7.274112 8.246642 3.418900 2.712554 4.598955 4.101186 4.875298 4.501140 2.537199 3.690380 2.929121 1.788089 0.000000 4.562728 4.643056 6.193338 3.893074 4.296651 3.496506 2.779457 2.165629 4.157625 4.370908 5.659292 3.417850 1.097512 4.979949 2.178157 6.821423 3.918747 3.998432 3.431681 2.764842 7.299747 7.722316 8.531130 8.895310 9.261291 2.530575 4.827111 4.910667 3.341531 5.601898 6.053370 0.000000 5.157714 2.596292 4.762897 7.834829 7.888380 5.252589 4.686193 3.441611 4.795789 6.728967 7.413273 2.163504 3.914844 3.991015 3.467289 8.895212 1.093783 7.450043 2.192617 4.747233 9.874959 9.477404 11.226407 10.877546 11.685358 5.527545 7.100315 5.828092 4.997475 7.383285 7.014027 5.012229 0.000000 6.278754 4.573582 6.859646 7.987019 7.902565 6.079603 5.440146 3.923792 6.115762 7.488728 8.349964 3.416637 3.428716 5.839637 2.179927 9.820523 2.167467 7.719569 1.096205 2.759176 10.535334 10.648961 11.911012 12.011269 12.594679 5.949960 8.014523 7.194381 5.613733 8.121723 8.258886 4.341574 2.521136 0.000000 6.479494 6.244580 8.307127 7.128853 7.386817 6.513343 5.651154 4.405437 6.675982 7.605632 8.790501 4.842203 3.154757 7.095968 2.177202 10.055498 4.300551 7.277502 3.016200 1.107161 10.516034 10.969491 11.777375 12.183814 12.559153 5.576339 8.058177 7.644356 6.176449 8.599693 9.049465 3.313921 5.122916 3.072305 0.000000 6.669232 6.280860 8.215786 6.033903 5.935673 5.678131 5.131950 4.097622 6.446941 6.595884 7.691519 4.869800 2.694596 6.998088 2.181574 8.889483 4.635968 6.042376 3.455735 1.103652 9.177393 9.939610 10.426671 11.103712 11.328517 4.994612 7.199586 7.299756 5.210802 7.372787 8.106267 2.466202 5.604931 3.794766 1.781546 0.000000 7.314447 6.256701 8.428747 7.464753 7.166509 6.434144 5.929438 4.594915 7.078205 7.577463 8.519374 4.867671 3.395045 7.269841 2.180088 9.860093 4.141674 7.284155 2.763940 1.104566 10.253026 10.902595 11.579513 12.158597 12.471664 6.078813 8.235562 8.051494 5.841405 8.126378 8.757748 3.703667 4.877156 2.596548 1.779406 1.785506 0.000000 8.368804 7.961343 7.772133 4.223662 2.720412 4.714186 5.967479 6.958397 6.765896 3.529030 2.764548 7.852291 7.310172 7.406931 8.449472 2.176062 8.919761 3.161163 9.175392 9.143606 1.096335 3.434408 2.180211 3.920124 3.444524 5.949312 4.112198 6.378607 4.706768 2.494897 3.740306 6.894354 9.680604 10.116729 10.007989 8.563445 9.634271 0.000000 6.521930 6.508090 5.118485 5.082794 5.287304 4.411140 5.310889 6.667619 5.003033 3.412876 2.749486 7.123984 7.714880 5.373676 8.982618 2.180282 8.460101 4.516271 9.289524 10.176933 3.437019 1.097681 3.918134 2.176604 3.441787 5.565642 2.968377 4.118564 5.080676 3.748187 2.508990 7.681143 8.952037 10.333560 10.849900 9.972374 10.837035 4.342124 0.000000 10.043336 10.085215 9.513809 5.751184 4.880193 6.874299 8.001427 9.174858 8.578114 5.490876 4.738121 10.100988 9.571257 9.316698 10.789622 3.450066 11.259223 5.123545 11.561570 11.453392 2.176620 3.916434 1.095906 3.438913 2.179412 7.833005 5.678168 7.955101 7.058634 4.799733 5.547176 9.063751 12.013574 12.536066 12.251163 10.807997 12.009168 2.507447 5.014002 0.000000 8.553377 8.975822 7.496900 6.399043 6.657033 6.663918 7.515667 8.948424 7.259092 5.410595 4.727531 9.538782 9.875911 7.790728 11.204756 3.452320 10.892220 6.047706 11.645694 12.286770 3.919651 2.177260 3.439000 1.095890 2.180168 7.535474 4.904405 6.279030 7.308794 5.555614 4.802605 9.667331 11.428746 12.705391 12.939636 11.948019 12.987662 5.015984 2.503066 4.346715 0.000000 5.914561 6.969398 7.338599 0.996993 2.410352 3.996316 4.090159 5.008280 5.172319 3.301427 4.457635 6.367061 4.906238 6.480972 6.185229 4.707821 7.408118 1.977335 7.317579 6.614327 4.691697 5.529212 5.493113 6.224206 6.210488 3.270697 3.434587 5.061035 4.325191 4.675326 5.358680 4.042092 8.423869 8.301619 7.113853 5.906499 7.467267 4.449878 5.932071 5.858223 7.041032 0.000000 10.124522 10.509616 9.409218 6.683466 6.507491 7.645339 8.634592 10.006489 8.782560 6.215805 5.467199 10.809459 10.666924 9.478305 11.985250 3.943850 12.103140 6.293219 12.631936 12.845840 3.445004 3.442908 2.182003 2.181587 1.095801 8.492632 5.989188 7.919947 8.098065 5.954978 5.950513 10.257747 12.766081 13.670853 13.560151 12.315177 13.502976 4.350829 4.346948 2.513860 2.513485 7.016904 0.000000 C19H18ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:20,25,23,24,21,22,19,17,13,11,15,16,8,10,12,9,7,18,14,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,19.3,23.1,24.1/rA:43ClOO1OO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s6;s10;s2s8;s8;s2s3s9;s13;s11;s12;s4s5s10;s15s17;s15;s16;s16;s21;s22;s23s24;s7;s10;s9;s6;s11;s11;s13;s17;s19;s20;s20;s20;s21;s22;s23;s24;s4;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3382957 0.1103187 0.0955814 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92384 LenC2= 15063 LenP2D= 46432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.85D-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= 282 282 282 282 282 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1548.60380872135 -1548.41383538396 0.189973337389 -1548.81603551348 -0.402200129519 -1548.96294970734 -0.146914193864 -1549.06174898156 -0.098799274223 -1549.06873158778 -0.006982606213 -1549.06935426279 -0.000622675012 -1549.06970033783 -0.000346075039 -1549.06974479445 -0.000044456622 -1549.06971157782 0.000033216633 -1549.06971615738 -0.000004579567 -1549.06971345522 0.000002702162 -1549.06971775273 -0.000004297512 -1549.06971799445 -0.000000241713 -1549.06971800263 -0.000000008179 -1549.06971800284 -0.000000000215 -1549.06971800281 0.000000000030 -1549.06971800286 -0.000000000053 -1549.06971800 18 1.542520406951e+03 -8.170342458792e+03 2.810050339378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 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= 720000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 4.90D+02 8.65D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.60D+02 3.15D+00. 129 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.54D-01 1.10D-01. 129 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 5.69D-04 1.67D-03. 101 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.13D-07 2.00D-05. 12 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.27D-11 1.86D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.79D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.93D-15 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.076 -19.984 245.044 18.435 4.511 163.155 460.313 -34.090 495.803 44.900 9.252 315.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6481.800S Tue Mar 6 19:09:13 2018 -100.70520 -18.83009 -18.82977 -18.78478 -18.77914 -14.02483 -10.05253 -10.05104 -9.99003 -9.98574 -9.97622 -9.97103 -9.94051 -9.93407 -9.92697 -9.92551 -9.92462 -9.92041 -9.91466 -9.90966 -9.90893 -9.90863 -9.90859 -9.90613 -9.90565 -9.18360 -7.00972 -6.99569 -6.99535 -1.03344 -1.03041 -0.96319 -0.95417 -0.87219 -0.80514 -0.79395 -0.78142 -0.74246 -0.72067 -0.70954 -0.68451 -0.67644 -0.66716 -0.64574 -0.62362 -0.60944 -0.58724 -0.56838 -0.55763 -0.54905 -0.52788 -0.51772 -0.49206 -0.48385 -0.47002 -0.45926 -0.45575 -0.44729 -0.43148 -0.42579 -0.41980 -0.41589 -0.41037 -0.40792 -0.40548 -0.39346 -0.38769 -0.38401 -0.37916 -0.37457 -0.37424 -0.36438 -0.36377 -0.36021 -0.35446 -0.34046 -0.33723 -0.33350 -0.32818 -0.31933 -0.31106 -0.30369 -0.29990 -0.29593 -0.29295 -0.27650 -0.26897 -0.25895 -0.24769 -0.24214 -0.22884 -0.22547 -0.22060 -0.20913 -0.10023 -0.07256 -0.06095 -0.04811 -0.04185 -0.04029 -0.00770 0.01999 0.04358 0.06083 0.06819 0.07431 0.08242 0.08499 0.08955 0.09249 0.10101 0.10817 0.11590 0.12034 0.12860 0.13146 0.13312 0.13618 0.13746 0.14256 0.14736 0.15464 0.15513 0.15777 0.16137 0.16759 0.17138 0.17403 0.18478 0.18933 0.19424 0.20715 0.21518 0.21964 0.22622 0.23205 0.23497 0.24123 0.24412 0.24949 0.25564 0.26745 0.26901 0.27193 0.28083 0.28811 0.29918 0.30139 0.30273 0.31036 0.31227 0.31993 0.32816 0.33043 0.33830 0.34306 0.34822 0.35306 0.35627 0.36673 0.36873 0.37054 0.37544 0.37769 0.37804 0.38142 0.38395 0.38904 0.39597 0.40123 0.40773 0.40975 0.41672 0.42430 0.42665 0.43902 0.44414 0.44642 0.45909 0.46933 0.47549 0.48253 0.48757 0.49085 0.49773 0.50828 0.51191 0.52020 0.52624 0.53396 0.54513 0.56117 0.57892 0.58764 0.59728 0.61213 0.61924 0.62157 0.62723 0.63208 0.63711 0.65654 0.66841 0.67712 0.68495 0.69156 0.69991 0.71808 0.72386 0.73375 0.74388 0.75918 0.76685 0.78387 0.79822 0.81029 0.81505 0.82106 0.83480 0.84862 0.85825 0.87093 0.88147 0.90385 0.90864 0.91220 0.92339 0.93796 0.95106 0.95469 0.96202 0.98430 0.98981 0.99262 1.00439 1.01925 1.03157 1.03909 1.06307 1.06885 1.08404 1.08920 1.10099 1.12050 1.13705 1.15802 1.16274 1.18053 1.19580 1.22304 1.22879 1.24572 1.25840 1.26677 1.30304 1.33209 1.36344 1.40964 1.43073 1.49375 1.51426 1.64871 1.67160 1.72320 1.74962 5.89921 5.90407 5.92850 8.70020 22.28196 22.32769 22.39699 22.41204 22.51212 22.53142 22.54771 22.55275 22.58161 22.58925 22.61657 22.63598 22.65078 22.66594 22.67062 22.67750 22.69172 22.77601 22.77749 31.49800 41.44579 41.50301 41.52952 41.53529 217.57624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O N 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 H H H H H -0.007494 -0.219793 -0.162999 -0.420341 -0.232732 -0.375241 -0.202957 0.372740 -0.565012 -0.147875 -0.613117 0.189355 -0.592702 0.242412 0.449015 0.483381 -0.357233 0.178979 -0.354850 -0.812829 -0.400071 -0.412630 -0.234564 -0.228237 -0.239360 0.308696 0.265020 0.309232 0.305361 0.231558 0.242383 0.244626 0.263818 0.240866 0.240743 0.227367 0.229410 0.256821 0.237019 0.226900 0.226740 0.378191 0.229402 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C -0.007494 -0.219793 -0.162999 -0.042150 -0.232732 -0.069880 0.105739 0.372740 -0.255781 0.117145 -0.139176 0.189355 -0.348076 0.242412 0.449015 0.483381 -0.093414 0.178979 -0.113983 -0.115308 -0.143250 -0.175611 -0.007664 -0.001497 -0.009958 0.00000 -1.56437676e-01 1.98408635e+00 6.64185183e-01 2.90075840e+02 -1.99843428e+01 2.45044167e+02 1.84348970e+01 4.51113748e+00 1.63155495e+02 -37.4201 -12.4065 -4.3452 -1.7650 -0.0020 -0.0014 -0.0004 9.0224 16.4755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.3832 7.8448 16.2639 30.6987 39.6061 46.2409 56.9359 68.2367 74.5260 77.1380 103.6083 150.0253 160.5862 182.0852 189.3297 201.1448 231.9762 243.5239 289.1981 325.1053 345.7602 347.7764 366.3019 388.4411 403.7562 404.4968 435.5073 474.0620 480.4151 498.6517 519.0496 539.7186 558.1921 579.8836 582.3720 595.0731 613.6746 617.8631 637.0850 665.3245 705.4724 710.9150 723.6467 748.6196 756.4813 762.7705 789.7187 813.4631 821.9399 835.1821 858.3742 861.9556 898.4718 913.9746 925.9905 965.6251 971.2312 980.6270 989.6886 990.8582 997.5023 1013.1772 1014.2717 1027.0540 1048.5053 1053.3313 1071.7385 1090.9184 1110.9031 1115.9797 1141.1155 1162.7345 1172.4872 1177.5417 1183.9670 1189.8526 1196.0030 1216.8515 1229.6171 1240.0443 1259.8563 1279.8168 1284.9520 1311.8773 1327.4304 1339.8756 1342.1826 1353.6883 1379.6278 1382.6388 1401.0910 1425.1144 1441.8719 1449.7472 1467.3074 1472.0221 1477.8917 1484.6794 1486.0232 1593.1095 1600.2704 1614.7849 1624.9334 1653.4116 1683.5383 2978.5371 2980.9797 3004.0474 3049.4309 3059.4208 3071.0502 3087.4329 3114.2790 3119.7518 3122.1174 3124.7478 3135.8322 3136.3289 3147.1014 3163.6591 3172.9873 3488.5698 3491.7652 1.0174 6.2800 5.8712 4.8990 5.7299 5.9674 7.6436 5.2410 6.7943 6.9235 9.4515 7.4455 6.2747 5.8346 5.8415 4.9440 6.4815 4.4717 4.1147 4.6618 2.5049 3.5923 4.5967 4.7525 3.9823 3.4381 4.2465 4.2133 4.0125 2.3557 2.9001 4.9844 3.6222 5.1656 5.1665 2.5051 3.5846 6.3000 1.6863 6.0342 2.7120 2.3448 5.4207 3.5492 4.9030 2.2725 3.5545 4.6917 3.7088 1.4664 1.2578 5.5187 1.4001 3.6878 1.4341 1.3497 1.9037 1.4259 2.0098 4.2816 1.3188 2.1202 3.7796 2.2275 1.5679 3.0669 1.9584 2.4900 2.8249 2.6596 2.2608 2.1222 1.1081 1.3404 1.2225 1.1272 1.7615 2.4408 1.4616 1.5903 2.4879 1.4286 1.4194 1.3313 1.3381 1.3229 1.5550 1.5512 6.7650 7.3562 1.2270 2.4803 2.1350 1.4198 1.1230 1.0576 1.2233 2.2529 2.5141 6.0296 7.1897 6.1012 7.0383 8.1877 11.7349 1.0385 1.0850 1.0601 1.0865 1.0957 1.1014 1.0996 1.0876 1.0917 1.0881 1.0861 1.0900 1.0915 1.0961 1.1015 1.0956 1.0763 1.0639 0.0008 0.0002 0.0009 0.0027 0.0053 0.0075 0.0146 0.0144 0.0222 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