Gaussian 09 GINC-KIMIK2123 CBGUSER 000045885 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 329.1153999999998 0 1 AuxInfo=1/0/N:13,14,22,7,20,23,9,6,16,15,19,17,18,21,10,12,5,11,8,2,1,4,3/E:(1,2)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:44ClClONCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s3s10;s1s8;s4;s4;s11;s12s15;s3;s17;s18;s18;s2s19;s20;s21s22;s5;s6;s6;s7;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2451.inp" -scrdir="/scratch/" chk=000045885.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045885 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 22 22 23 12 21 11 17 5 13 14 6 8 24 7 25 26 9 27 28 10 12 10 29 30 11 15 16 31 32 33 34 35 36 16 37 38 18 39 40 19 20 21 41 22 42 23 23 43 44 1.7357 1.721 1.365 1.4251 1.467 1.4601 1.46 1.5373 1.5216 1.0998 1.522 1.0962 1.094 1.5245 1.0973 1.0961 1.4106 1.407 1.5084 1.0966 1.0973 1.4049 1.3928 1.3958 1.0968 1.0956 1.0961 1.0943 1.0946 1.0978 1.3897 1.0863 1.0872 1.5005 1.0987 1.0969 1.3905 1.3903 1.3949 1.0875 1.3947 1.0865 1.395 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 5 5 13 4 4 4 6 6 8 5 5 5 7 7 25 6 6 6 9 9 27 5 5 10 7 7 7 10 10 29 8 8 9 3 3 10 1 1 8 4 4 4 31 31 32 4 4 4 34 34 35 11 11 16 12 12 15 3 3 3 18 18 39 17 17 19 18 18 21 18 18 22 2 2 19 20 20 23 21 21 22 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 13 14 14 6 8 24 8 24 24 7 25 26 25 26 26 9 27 28 27 28 28 10 12 12 10 29 30 29 30 30 9 11 11 10 15 15 8 16 16 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 15 38 38 18 39 40 39 40 40 19 20 20 21 41 41 22 42 42 19 23 23 23 43 43 22 44 44 116.9541 110.2012 110.2058 110.7318 106.8763 113.9387 109.2017 113.0485 108.1489 105.4689 110.7044 111.4324 114.3875 106.3523 106.1675 107.3419 109.7888 109.8112 110.3132 110.1908 109.6317 107.0678 121.089 120.3161 118.4705 112.9005 107.9559 109.5696 110.3856 108.2395 107.6633 121.8477 119.7799 118.3471 120.8652 118.378 120.755 122.6824 116.2061 121.1107 108.7522 114.6953 111.6197 106.2647 105.83 109.1678 114.1707 114.9266 108.0564 108.4926 104.8449 105.5089 119.7881 121.0169 119.1858 120.023 121.0331 118.9434 109.0506 111.3198 109.2655 109.6546 110.2138 107.323 119.6986 119.6582 120.6432 119.6732 120.1188 120.2077 119.6832 120.9355 119.3812 120.0197 119.9811 119.9991 120.0028 120.0013 119.9958 119.9984 120.8092 119.1924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 17 17 11 11 11 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 8 8 8 24 24 24 4 4 6 6 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 12 12 5 5 10 10 7 7 29 29 30 30 8 8 9 9 3 3 10 10 1 1 8 8 11 11 37 37 3 3 39 39 40 40 17 17 20 20 17 17 19 19 18 18 41 41 18 18 42 42 2 2 19 19 20 20 43 43 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 17 17 17 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 15 18 39 40 6 8 24 6 8 24 31 32 33 31 32 33 34 35 36 34 35 36 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 9 11 9 11 1 16 1 16 8 11 8 11 8 11 3 15 3 15 16 37 16 37 15 38 15 38 12 38 12 38 19 20 19 20 19 20 21 41 21 41 22 42 22 42 2 23 2 23 23 43 23 43 22 44 22 44 21 44 21 44 -120.482 60.0029 151.2981 30.1835 -88.1762 -56.8908 177.4956 59.8745 65.613 -60.0006 -177.6217 -166.3551 74.8506 -49.9684 71.4512 -47.3432 -172.1621 51.5091 -74.7867 167.7204 173.7002 47.4044 -70.0885 -171.9428 69.912 -52.0631 -45.7943 -163.9395 74.0854 70.5969 -47.5483 -169.5234 137.9605 -46.156 15.6796 -168.4369 -102.2884 73.5951 63.6243 -57.6745 -175.45 -175.1777 63.5235 -54.252 -61.0675 177.6337 59.8582 -49.6107 -171.9137 71.1042 71.4598 -50.8431 -167.8253 -170.9465 66.7506 -50.2316 -2.6579 179.2028 -178.6155 3.2452 1.0279 -178.6501 177.0178 -2.6602 19.8584 -161.9766 140.789 -41.046 -101.6119 76.5531 178.5691 -1.9274 0.365 179.8685 179.4303 0.5444 -0.0853 -178.9713 -179.0076 0.7175 0.6904 -179.5845 0.7111 -179.0198 179.6175 -0.1133 -89.9683 89.9948 32.1569 -147.8801 150.0899 -29.9471 179.9681 0.1401 0.0054 -179.8226 -179.9721 -0.1019 -0.0095 179.8608 179.9554 -0.0097 -0.2168 179.8182 0.0177 179.9639 -179.8545 0.0916 -179.947 0.0394 0.0181 -179.9955 -0.0221 179.9913 -179.9682 0.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88115 LenC2= 14875 LenP2D= 45750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00142 0.00509 0.00548 0.00717 0.00823 0.00838 0.01039 0.01275 0.01365 0.01595 0.01714 0.01929 0.02086 0.02111 0.02149 0.02157 0.02164 0.02183 0.02193 0.02200 0.02222 0.02250 0.02366 0.02380 0.02497 0.02681 0.02900 0.03051 0.04166 0.04601 0.04892 0.05220 0.05529 0.06088 0.06762 0.06836 0.06968 0.06996 0.07390 0.07545 0.07596 0.07682 0.07875 0.08430 0.09090 0.10107 0.11285 0.11934 0.14724 0.15434 0.15594 0.15791 0.15946 0.16003 0.16004 0.16015 0.16023 0.16043 0.16108 0.16144 0.16181 0.17486 0.19391 0.19577 0.19677 0.20065 0.21038 0.22070 0.22492 0.23174 0.23325 0.23802 0.24059 0.24827 0.24937 0.25163 0.26673 0.27541 0.28381 0.29094 0.29594 0.30405 0.31179 0.32272 0.32723 0.33185 0.33624 0.33744 0.33959 0.33991 0.34018 0.34055 0.34102 0.34113 0.34123 0.34170 0.34251 0.34285 0.34325 0.34382 0.34549 0.35020 0.35131 0.35173 0.35237 0.35273 0.35668 0.35984 0.37208 0.37780 0.38705 0.40514 0.41480 0.42629 0.43306 0.43569 0.45835 0.46161 0.46382 0.46705 0.47195 0.47624 0.48667 0.49467 0.57958 RFO step: Lambda=-1.63064755D-08. 1 2 0.00094380 0.00000050 0.00000037 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D115 D116 3.45910 3.45279 2.66598 2.76392 2.82074 2.77596 2.77670 2.95953 2.90231 2.09612 2.91049 2.08956 2.09413 2.91545 2.09409 2.09161 2.68690 2.68290 2.87574 2.08597 2.09824 2.69248 2.66747 2.65013 2.08989 2.11522 2.08903 2.08638 2.11677 2.08965 2.66860 2.06535 2.06614 2.87083 2.10028 2.09862 2.67243 2.67908 2.65919 2.06280 2.66678 2.07287 2.65864 2.67370 2.06942 2.06661 2.05414 1.99482 2.03194 1.99012 1.97860 1.90030 1.83071 1.99356 1.89092 1.85871 1.97992 1.90613 1.89800 1.93270 1.88218 1.86068 1.91032 1.92889 1.92103 1.90896 1.92332 1.87106 2.12811 2.10001 2.05488 1.92782 1.94111 1.90850 1.90170 1.92917 1.85439 2.10262 2.08706 2.09183 2.00866 2.15549 2.11901 2.10849 2.03352 2.14056 1.90835 1.99617 1.91143 1.87515 1.88163 1.88764 1.91812 2.00180 1.90241 1.88453 1.88082 1.87219 2.07782 2.12784 2.07735 2.08478 2.09689 2.10150 1.90147 1.91189 1.91877 1.92217 1.92483 1.88470 2.11580 2.07902 2.08828 2.07327 2.09100 2.11891 2.10059 2.09469 2.08790 2.06904 2.07376 2.14038 2.10454 2.09564 2.08299 2.05930 2.10867 2.11521 3.12049 -0.01434 3.13934 1.03568 -1.03270 -1.27303 2.77051 0.78660 1.10604 -1.13360 -3.11751 -2.94394 1.23596 -0.88577 0.94170 -1.16158 2.99987 0.84279 -1.28390 2.90039 -3.05931 1.09718 -1.00172 -2.57307 1.54521 -0.47889 -0.38248 -2.54738 1.71170 1.68576 -0.47914 -2.50325 2.03047 -1.09033 -0.20076 2.96163 -2.28721 0.87517 0.99626 -1.10722 3.11257 -3.13655 1.04316 -1.02023 -1.10689 3.07282 1.00942 -1.03005 3.13924 1.09669 1.08552 -1.02837 -3.07092 3.13821 1.02431 -1.01824 0.15288 -3.05110 -3.00899 0.07021 -0.12024 3.06033 3.04129 -0.06133 0.47264 -2.60639 2.60980 -0.46923 -1.64186 1.56229 3.11640 -0.03180 -0.08719 3.04779 3.11493 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0.00000 0.00000 0.00006 0.00007 -0.00001 -0.00005 -0.00004 -0.00003 0.00009 -0.00001 -0.00008 -0.00003 0.00001 0.00002 0.00005 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00007 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00007 -0.00006 0.00007 -0.00001 0.00006 0.00000 -0.00007 0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00037 -0.00042 0.00030 0.00038 0.00038 -0.00094 -0.00090 -0.00092 -0.00023 -0.00019 -0.00021 0.00098 0.00098 0.00098 0.00027 0.00027 0.00027 -0.00109 -0.00107 -0.00109 -0.00028 -0.00026 -0.00028 -0.00108 -0.00113 -0.00114 -0.00103 -0.00109 -0.00110 -0.00116 -0.00121 -0.00122 0.00087 0.00075 0.00086 0.00074 0.00097 0.00084 0.00056 0.00052 0.00050 0.00054 0.00051 0.00049 0.00061 0.00057 0.00055 0.00025 0.00023 0.00023 0.00025 0.00023 0.00023 0.00029 0.00027 0.00027 -0.00010 -0.00003 0.00002 0.00009 -0.00001 0.00002 -0.00013 -0.00009 -0.00042 -0.00049 -0.00033 -0.00040 -0.00042 -0.00049 -0.00006 -0.00001 0.00001 0.00006 -0.00001 0.00002 -0.00006 -0.00003 0.00006 0.00009 0.00002 0.00006 0.00006 0.00002 0.00003 -0.00001 0.00010 0.00028 -0.00002 0.00016 0.00002 0.00020 0.00022 0.00031 0.00004 0.00013 -0.00025 -0.00031 -0.00007 -0.00013 0.00009 0.00002 0.00000 -0.00007 0.00004 0.00001 0.00010 0.00007 -0.00012 -0.00010 -0.00005 -0.00003 0.00002 0.00000 0.00005 0.00003 3.45908 3.45273 2.66606 2.76397 2.82064 2.77585 2.77664 2.95946 2.90239 2.09615 2.91050 2.08957 2.09413 2.91540 2.09409 2.09162 2.68692 2.68289 2.87577 2.08598 2.09825 2.69246 2.66750 2.65016 2.08991 2.11523 2.08902 2.08639 2.11677 2.08967 2.66857 2.06535 2.06614 2.87081 2.10030 2.09861 2.67247 2.67906 2.65918 2.06281 2.66681 2.07287 2.65868 2.67369 2.06942 2.06661 2.05411 1.99515 2.03208 1.99021 1.97861 1.90037 1.83078 1.99348 1.89090 1.85866 1.97989 1.90609 1.89799 1.93279 1.88215 1.86071 1.91024 1.92889 1.92104 1.90902 1.92331 1.87107 2.12811 2.10001 2.05488 1.92788 1.94118 1.90848 1.90165 1.92912 1.85436 2.10272 2.08705 2.09175 2.00863 2.15550 2.11903 2.10855 2.03347 2.14055 1.90837 1.99617 1.91144 1.87514 1.88161 1.88764 1.91812 2.00176 1.90248 1.88454 1.88079 1.87219 2.07780 2.12782 2.07739 2.08480 2.09684 2.10153 1.90140 1.91183 1.91884 1.92217 1.92490 1.88470 2.11573 2.07908 2.08829 2.07329 2.09097 2.11893 2.10057 2.09469 2.08792 2.06909 2.07375 2.14034 2.10455 2.09563 2.08300 2.05932 2.10864 2.11522 3.12012 -0.01476 3.13964 1.03606 -1.03232 -1.27397 2.76961 0.78569 1.10581 -1.13380 -3.11772 -2.94296 1.23694 -0.88479 0.94197 -1.16132 3.00014 0.84170 -1.28498 2.89930 -3.05959 1.09692 -1.00200 -2.57414 1.54408 -0.48003 -0.38351 -2.54847 1.71060 1.68461 -0.48036 -2.50447 2.03134 -1.08958 -0.19990 2.96237 -2.28625 0.87601 0.99681 -1.10670 3.11307 -3.13600 1.04367 -1.01974 -1.10628 3.07339 1.00998 -1.02980 3.13946 1.09692 1.08578 -1.02814 -3.07069 3.13850 1.02458 -1.01797 0.15278 -3.05114 -3.00897 0.07030 -0.12026 3.06036 3.04116 -0.06142 0.47222 -2.60688 2.60947 -0.46964 -1.64228 1.56180 3.11634 -0.03182 -0.08718 3.04785 3.11492 -0.00613 -0.01955 -3.14060 -3.09308 0.04347 0.01107 -3.13558 0.02996 -3.10657 -3.13157 0.01508 -0.15666 2.99885 1.94055 -1.18713 -2.26417 0.89134 -3.12615 0.01810 0.00146 -3.13748 3.12381 -0.01955 -0.00409 3.13573 -3.13975 0.00142 -0.00085 3.14031 0.00389 3.14121 -3.13593 0.00138 3.13953 0.00020 -0.00164 -3.14096 -0.00104 3.13828 -3.13839 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004988 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.585226e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 22 22 23 12 21 11 17 5 13 14 6 8 24 7 25 26 9 27 28 10 12 10 29 30 11 15 16 31 32 33 34 35 36 16 37 38 18 39 40 19 20 21 41 22 42 23 23 43 44 1.8305 1.8271 1.4108 1.4626 1.4927 1.469 1.4694 1.5661 1.5358 1.1092 1.5402 1.1057 1.1082 1.5428 1.1081 1.1068 1.4218 1.4197 1.5218 1.1038 1.1103 1.4248 1.4116 1.4024 1.1059 1.1193 1.1055 1.1041 1.1201 1.1058 1.4122 1.0929 1.0934 1.5192 1.1114 1.1105 1.4142 1.4177 1.4072 1.0916 1.4112 1.0969 1.4069 1.4149 1.0951 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 5 5 13 4 4 4 6 6 8 5 5 5 7 7 25 6 6 6 9 9 27 5 5 10 7 7 7 10 10 29 8 8 9 3 3 10 1 1 8 4 4 4 31 31 32 4 4 4 34 34 35 11 11 16 12 12 15 3 3 3 18 18 39 17 17 19 18 18 21 18 18 22 2 2 19 20 20 23 21 21 22 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 13 14 14 6 8 24 8 24 24 7 25 26 25 26 26 9 27 28 27 28 28 10 12 12 10 29 30 29 30 30 9 11 11 10 15 15 8 16 16 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 15 38 38 18 39 40 39 40 40 19 20 20 21 41 41 22 42 42 19 23 23 23 43 43 22 44 44 117.6934 114.2945 116.4216 114.0255 113.3653 108.879 104.892 114.2226 108.342 106.496 113.4412 109.213 108.7475 110.7357 107.8408 106.6092 109.4533 110.517 110.0669 109.3752 110.1982 107.204 121.9316 120.3219 117.7362 110.4557 111.2174 109.3488 108.9596 110.533 106.2489 120.4714 119.5795 119.8528 115.0877 123.5007 121.4105 120.8078 116.5121 122.645 109.3403 114.3721 109.5168 107.438 107.8095 108.1539 109.9004 114.6945 108.9999 107.9755 107.7631 107.2687 119.0503 121.916 119.0234 119.4492 120.1429 120.4072 108.9463 109.5431 109.9376 110.1325 110.2849 107.9854 121.2263 119.1193 119.6497 118.7898 119.8053 121.4048 120.355 120.0172 119.6278 118.5475 118.8179 122.6346 120.5814 120.0715 119.3466 117.989 120.8182 121.1927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 17 17 11 11 11 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 8 8 8 24 24 24 4 4 6 6 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 12 12 5 5 10 10 7 7 29 29 30 30 8 8 9 9 3 3 10 10 1 1 8 8 11 11 37 37 3 3 39 39 40 40 17 17 20 20 17 17 19 19 18 18 41 41 18 18 42 42 2 2 19 19 20 20 43 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 17 17 17 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 15 18 39 40 6 8 24 6 8 24 31 32 33 31 32 33 34 35 36 34 35 36 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 9 11 9 11 1 16 1 16 8 11 8 11 8 11 3 15 3 15 16 37 16 37 15 38 15 38 12 38 12 38 19 20 19 20 19 20 21 41 21 41 22 42 22 42 2 23 2 23 23 43 23 43 22 44 22 44 21 44 21 178.7907 -0.8218 179.871 59.3399 -59.1692 -72.9394 158.7386 45.069 63.3713 -64.9507 -178.6203 -168.6755 70.8154 -50.7507 53.9552 -66.5539 171.88 48.2885 -73.5621 166.18 -175.2858 62.8636 -57.3942 -147.4258 88.5341 -27.4385 -21.9143 -145.9543 98.073 96.5871 -27.453 -143.4256 116.3372 -62.4715 -11.5024 169.6889 -131.0477 50.1436 57.0813 -63.439 178.3371 -179.7109 59.7689 -58.4551 -63.4201 176.0597 57.8357 -59.0176 179.865 62.8355 62.1959 -58.9215 -175.951 179.806 58.6886 -58.3409 8.7591 -174.8154 -172.4027 4.0228 -6.8894 175.3441 174.2529 -3.5137 27.0805 -149.3352 149.5306 -26.8852 -94.0716 89.5127 178.5563 -1.8223 -4.9958 174.6256 178.4723 -0.3525 -1.1165 -179.9413 -177.2234 2.4852 0.6329 -179.6585 1.7135 -177.9943 -179.4273 0.8648 -8.9816 171.8054 111.1863 -68.0267 -129.7285 51.0585 -179.1277 1.0195 0.0813 -179.7716 178.9956 -1.1025 -0.2301 179.6718 -179.8993 0.0803 -0.0488 179.9308 0.2208 179.9774 -179.6815 0.0751 179.8887 0.0176 -0.0909 -179.9619 -0.0608 179.8098 -179.8191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:13,14,22,7,20,23,9,6,16,15,19,17,18,21,10,12,5,11,8,2,1,4,3/E:(1,2)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:44ClClONCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s3s10;s1s8;s4;s4;s11;s12s15;s3;s17;s18;s18;s2s19;s20;s21s22;s5;s6;s6;s7;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.479775 0.000000 5.876862 5.762348 0.000000 2.898403 9.261121 6.051482 0.000000 3.115944 8.508032 4.963038 1.466965 0.000000 4.631253 7.618650 5.090325 2.413422 1.537288 0.000000 5.417002 6.862893 4.299931 3.769811 2.516769 1.521992 0.000000 2.762262 7.967151 3.689555 2.505716 1.521588 2.551482 2.888315 0.000000 5.312780 5.916500 2.825755 4.236201 2.992933 2.492344 1.524534 2.551612 0.000000 4.048579 6.784903 2.409335 3.709174 2.553757 2.881471 2.527710 1.410608 1.508435 0.000000 4.513204 6.666710 1.365048 4.859322 3.839023 4.279032 3.803889 2.435616 2.502333 1.404925 0.000000 1.735743 8.907028 4.144822 3.001506 2.540930 3.856514 4.278677 1.407035 3.823523 2.421130 2.780058 0.000000 4.042975 10.025162 7.269894 1.460124 2.400678 2.771944 4.229447 3.784205 5.096252 4.883384 6.147359 4.378689 0.000000 3.552865 8.536960 5.946319 1.459951 2.400604 2.867260 4.184306 2.933736 4.338150 3.857223 4.859184 3.402075 2.402633 0.000000 3.973191 7.760983 2.368673 5.119431 4.339371 5.154643 4.941064 2.818204 3.794890 2.432094 1.392825 2.412603 6.514481 5.136490 0.000000 2.664779 8.815623 3.641091 4.348898 3.831556 4.984676 5.129873 2.440843 4.309183 2.801637 2.407129 1.395847 5.756256 4.515678 1.389663 0.000000 6.631829 5.200029 1.425109 6.842212 5.947819 6.037327 5.385404 4.649000 3.862482 3.476312 2.378622 4.949451 8.117736 6.458322 2.950220 4.257744 0.000000 7.973656 3.993704 2.382919 7.829979 6.874991 6.657730 5.811202 5.745805 4.335746 4.439874 3.597037 6.266536 8.990513 7.387364 4.398696 5.702727 1.500480 0.000000 8.360827 2.703608 3.212234 7.747219 6.882289 6.403461 5.619624 5.975919 4.274415 4.705439 4.223161 6.697201 8.787050 7.156336 5.199263 6.368734 2.500493 1.390537 0.000000 9.009412 4.510765 3.211806 9.045854 8.000254 7.797615 6.801660 6.834395 5.368080 5.496653 4.544668 7.291968 10.201865 8.698844 5.231060 6.604543 2.499818 1.390344 2.416080 0.000000 9.699517 1.721014 4.434660 8.913597 8.023481 7.367804 6.478340 7.229680 5.275873 5.932086 5.528194 8.033888 9.851551 8.314657 6.548703 7.739411 3.782113 2.408238 1.394853 2.789752 0.000000 10.263750 3.999990 4.434274 10.062739 9.000735 8.607107 7.526683 7.953889 6.195165 6.577292 5.777442 8.535920 11.131820 9.674123 6.573866 7.934475 3.781566 2.408063 2.789791 1.394702 2.416071 0.000000 10.573626 2.703189 4.933379 10.003597 9.011081 8.415639 7.382639 8.126779 6.155403 6.763816 6.191347 8.862746 10.972943 9.503780 7.139851 8.431870 4.281190 2.780710 2.416049 2.415891 1.394972 1.394889 0.000000 3.188422 9.294355 5.430314 2.103057 1.099815 2.150844 2.824373 2.101785 3.515563 3.097793 4.311276 2.871941 2.640124 3.352935 4.734492 4.149971 6.564838 7.504913 7.620656 8.522782 8.736503 9.533559 9.629796 0.000000 5.213868 8.335639 6.111086 2.759516 2.190059 1.096173 2.111276 3.488003 3.417370 3.918312 5.322583 4.704698 2.515366 3.410779 6.177127 5.920314 7.097507 7.652786 7.338753 8.758819 8.211542 9.502022 9.254414 2.427779 0.000000 5.052825 6.999872 5.165265 2.659927 2.224629 1.094012 2.107270 2.978071 2.681783 3.156434 4.451140 4.231181 3.060402 2.522165 5.355774 5.266913 5.889051 6.420209 5.983338 7.652982 6.916550 8.402722 8.077199 3.093428 1.764474 0.000000 5.425737 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2.872281 3.384048 1.094287 4.273716 3.749243 5.545447 6.550601 6.406847 7.865348 7.636291 8.895352 8.795082 3.664971 4.021586 2.841199 4.941221 4.996626 5.069218 3.881210 3.752869 3.655542 4.241583 0.000000 4.602801 7.981567 6.157429 2.162528 2.838708 2.690489 4.000936 3.518109 4.268886 4.158598 5.240224 4.264278 2.638136 1.094568 5.746097 5.330322 6.617634 7.351149 6.921615 8.689395 7.962228 9.539003 9.216261 3.826717 3.128471 2.000375 4.802755 4.439080 5.360631 4.004575 3.053447 2.393674 3.645193 1.776336 0.000000 3.761574 9.362312 6.869617 2.080888 3.333814 3.894429 5.263997 3.846585 5.424843 4.856409 5.749435 4.017154 2.711497 1.097777 5.843854 5.072295 7.281603 8.258399 8.023803 9.585622 9.190012 10.580980 10.404089 4.157347 4.293654 3.534836 5.872300 5.905596 6.508727 5.317487 2.582966 3.027222 3.728994 1.737275 1.745215 0.000000 4.804816 7.965039 2.615374 6.172718 5.425481 6.211681 5.909658 3.904435 4.664943 3.421466 2.163177 3.391944 7.582099 6.120395 1.086309 2.140917 2.837390 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9.313364 4.830045 6.802382 6.562055 5.963964 7.211740 5.858958 5.995162 6.539854 7.140556 6.153644 4.808515 6.434555 5.789105 2.495885 0.000000 6.821322 5.941104 2.112348 7.082977 6.523016 6.945862 6.242617 5.105008 4.781081 4.073940 2.742869 5.105019 8.549669 6.696600 2.804918 4.160217 1.111422 2.169208 3.225834 2.893471 4.423593 4.205491 4.849075 7.220203 7.997153 7.074514 6.421264 6.896993 4.471606 4.928265 9.023307 9.060364 8.941231 5.623745 7.127046 7.290482 2.303918 4.696957 0.000000 6.783964 6.077959 2.116659 7.429274 6.554044 6.916784 5.980146 5.110739 4.723370 4.067408 2.747414 5.098034 8.841758 7.368791 2.818070 4.155183 1.110539 2.170484 3.333662 2.779665 4.507166 4.136092 4.861490 7.049615 7.856099 7.293482 5.860241 6.633070 4.186388 5.227970 9.472039 9.340022 9.045549 6.395322 7.813264 8.105038 2.332073 4.683581 1.797438 0.000000 8.130481 2.927636 2.347393 7.245984 6.423146 6.021730 4.883368 5.508243 3.549695 4.092823 3.647650 6.319624 8.558107 6.786908 4.820610 6.059552 2.766882 2.173964 1.091589 3.437258 2.184619 3.922075 3.458030 7.246249 6.967000 5.982361 5.273241 4.987564 2.759273 3.453694 9.253807 8.648806 9.058128 5.929470 6.693263 7.665585 5.004804 6.988988 3.445999 3.615397 0.000000 9.306646 5.717240 4.138787 9.781290 9.017039 9.240445 8.216174 7.607126 6.846187 6.453505 5.153255 7.621469 11.229502 9.471619 5.233765 6.586460 2.732003 2.183811 3.443110 1.096915 3.890112 2.173759 3.444157 9.615992 10.220662 9.450651 8.214142 8.678415 6.148611 7.093297 11.792285 11.676732 11.544175 8.421106 9.807360 10.130769 4.499225 6.968735 2.879547 2.660977 4.345095 0.000000 11.555827 4.964450 5.861805 11.629133 10.828020 10.763673 9.586297 9.550200 8.254538 8.248106 7.126417 9.796742 13.053828 11.190967 7.500460 8.897180 4.708662 3.446219 3.925575 2.177025 3.412905 1.095090 2.172500 11.502995 11.715028 10.860764 9.664086 9.796079 7.394913 8.349670 13.657230 13.350480 13.449653 10.164656 11.328501 11.897161 6.892144 9.382282 4.979934 4.869782 5.017161 2.502210 0.000000 12.132586 2.923748 6.113156 11.568288 10.748984 10.335614 9.083072 9.718325 7.865101 8.309632 7.519253 10.306577 12.905411 11.024690 8.301923 9.699759 5.459888 3.941024 3.455933 3.451097 2.179858 2.191015 1.093601 11.517035 11.223938 10.285889 9.314933 9.014911 6.943466 7.774249 13.564693 12.992647 13.399455 10.098987 10.911173 11.809599 7.989671 10.406947 5.921185 5.935323 4.357239 4.353795 2.518025 0.000000 0.4287866 0.0930507 0.0801926 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= 266 266 266 266 267 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88115 LenC2= 14541 LenP2D= 44559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.65D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 268 269 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1784.89450565917 -1785.01064758923 -0.116141930062 -1785.28741074854 -0.276763159311 -1785.27411727757 0.013293470969 -1785.31013775595 -0.036020478380 -1785.31288422446 -0.002746468506 -1785.31296072647 -0.000076502015 -1785.31298497608 -0.000024249603 -1785.31282565888 0.000159317194 -1785.31282609825 -0.000000439365 -1785.31282614988 -0.000000051633 -1785.31282656898 -0.000000419103 -1785.31282659620 -0.000000027215 -1785.31282659737 -0.000000001167 -1785.31282659743 -0.000000000065 -1785.31282659748 -0.000000000052 -1785.31282660 16 1.779976005775e+03 -8.515868431322e+03 2.792449333208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306678. IVT= 271502 IEndB= 271502 NGot= 4160749568 MDV= 3294511531 LenX= 3294511531 LenY= 3294428146 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.81767686e-01 6.69258544e-02 -2.76887418e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 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 1 1 1 -0.038742193 -0.011344891 -0.005228578 0.003751932 0.043300688 -0.015747818 0.013271632 0.020516398 0.031572301 0.003817388 -0.001196837 -0.003070380 0.010956456 0.013526988 0.003585305 0.016055108 0.003745194 0.027279737 0.002650854 0.000868229 -0.000562672 -0.008184603 0.001609366 0.001887951 0.000311837 0.000490360 0.008181852 0.005411763 0.007141768 0.002302058 -0.021605705 -0.009496789 -0.006347585 0.024038169 0.001017934 0.003145234 -0.021404143 -0.006294089 -0.008238497 -0.016281296 -0.006394884 -0.022952945 -0.000777271 -0.009256662 -0.003597771 -0.001348680 -0.009381683 -0.003921831 0.015979396 -0.006704459 -0.018436073 -0.013002002 -0.011867991 -0.002225587 -0.004786162 0.010706470 -0.006138651 0.007670555 -0.009935241 0.006433821 -0.003417497 -0.029008792 0.010810362 0.005571558 -0.004441860 0.004899636 0.014298520 0.005929712 0.003554557 -0.007364697 0.000357995 0.004503779 -0.007192375 0.001059369 -0.001433286 -0.001951789 -0.001246477 -0.009106192 -0.001601526 -0.003297434 0.006569323 0.003564693 0.005804765 0.002454704 0.007309414 -0.004042627 -0.001323632 0.005985023 0.004863684 -0.004017075 -0.005348858 -0.000055278 -0.005404205 0.005460641 0.011174550 0.000894496 0.001011101 -0.001843016 0.006106076 0.003972109 -0.005366768 0.005413151 0.007107255 0.011983940 0.000763903 -0.005242838 0.000261895 -0.005350434 0.004958011 -0.003775804 -0.000168041 -0.004814030 -0.002983417 -0.001451994 -0.005758249 0.001927781 -0.004764200 0.003040583 -0.008212160 -0.001586987 -0.004070012 0.002556339 -0.002893020 -0.002446991 -0.005868412 0.001259127 0.005233245 -0.001445485 0.002746284 0.003913676 0.004617628 -0.000396204 0.043300688 0.010227491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1785.35534867027 -1785.35538891387 -0.000040243599 -1785.35548759490 -0.000098681030 -1785.35548806551 -0.000000470615 -1785.35548815517 -0.000000089663 -1785.35548848234 -0.000000327167 -1785.35548853186 -0.000000049517 -1785.35548853244 -0.000000000585 -1785.35548853258 -0.000000000132 -1785.35548853253 0.000000000042 -1785.35548853 10 1.778310421201e+03 -8.405726904551e+03 2.738365769088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306678. IVT= 271502 IEndB= 271502 NGot= 4160749568 MDV= 3294511531 LenX= 3294511531 LenY= 3294428146 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97472 1.00978 1.08946 0.92250 1.78384 1.80151 1.80220 0.22888 0.22737 0.22787 0.68117 0.90812 0.91070 0.61842 0.92497 0.97614 0.74383 1.22402 0.97461 1.01031 1.08743 0.93064 1.80311 1.78209 1.80235 0.22728 0.22894 0.22794 0.92788 0.65998 0.91183 0.96904 0.57572 0.98191 1.13230 0.85938 0.94010 0.91134 0.97345 1.15709 1.30677 0.19459 0.35734 0.46722 1.15931 0.83102 0.82466 0.71299 0.91286 1.21748 0.90022 0.05626 0.40241 0.05962 1.17437 0.81397 0.72562 0.64138 0.87837 0.87335 0.83575 0.09762 0.09294 0.05579 1.17427 0.81419 0.72103 0.63450 0.87888 0.87704 0.90724 0.11160 0.14499 0.19884 1.17429 0.81423 0.72232 0.63586 0.85587 0.91484 0.88672 0.05845 0.20470 0.14610 1.17437 0.81374 0.74923 0.42832 0.91037 0.89606 0.78154 -0.23784 -0.20526 0.22624 1.17423 0.81416 0.72126 0.66013 0.91754 0.86682 0.89862 0.17773 0.13589 0.17696 1.17434 0.81371 0.74690 0.47688 0.90635 0.89627 0.79251 -0.09948 -0.00609 0.20447 1.17441 0.81383 0.76916 0.33815 0.76187 0.94607 0.83638 -0.05323 -0.01390 0.19607 1.17445 0.81380 0.73749 0.76092 0.75302 0.93951 0.84810 0.00653 0.05378 0.24470 1.17428 0.81435 0.73411 0.68883 0.81937 0.91224 0.94654 0.11346 0.19801 0.23150 1.17427 0.81435 0.73143 0.69558 0.91961 0.92186 0.83826 0.20752 0.19933 0.13745 1.17429 0.81410 0.74470 0.55007 0.92541 0.90865 0.81191 0.06705 0.10416 0.27919 1.17436 0.81404 0.74924 0.53274 0.90585 0.93408 0.78278 0.01907 0.12525 0.22503 1.17435 0.81410 0.74138 0.67236 0.80723 0.83674 0.96314 0.07024 0.12159 0.17996 1.17439 0.81391 0.75602 0.42177 0.89963 0.91505 0.76977 -0.15312 -0.22790 0.21965 1.17435 0.81394 0.74881 0.57160 0.93389 0.92083 0.77139 0.08029 0.13717 0.22196 1.17436 0.81410 0.74856 0.55206 0.91091 0.93459 0.77636 0.03031 0.20047 0.25091 1.17451 0.81392 0.75014 0.64665 0.95762 0.74868 0.82211 -0.04368 -0.04544 0.25359 1.17442 0.81415 0.75652 0.51673 0.93426 0.91528 0.75331 0.08422 0.01811 0.24157 1.17438 0.81410 0.75348 0.52961 0.93172 0.91007 0.77452 0.11291 0.01314 0.23143 0.51459 0.24477 0.51631 0.26092 0.51427 0.27776 0.51306 0.27668 0.51422 0.27853 0.51173 0.23681 0.51032 0.26408 0.51289 0.26703 0.51109 0.29558 0.51318 0.25956 0.51290 0.24237 0.51059 0.30752 0.51254 0.26340 0.51677 0.22975 0.51222 0.23558 0.51033 0.26309 0.51108 0.26373 0.50798 0.19546 0.51512 0.25222 0.51500 0.25100 0.51127 0.23013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl 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 H H H -0.055511 -0.068936 -0.299570 -0.076848 -0.189169 -0.462588 -0.413364 0.463239 -0.543352 0.094138 0.231195 -0.332315 -0.632698 -0.639664 -0.379531 -0.262425 -0.381078 0.410820 -0.374233 -0.392623 -0.078113 -0.208569 -0.245368 0.240632 0.222764 0.207969 0.210260 0.207246 0.251464 0.225594 0.220078 0.193326 0.227261 0.244736 0.181884 0.224060 0.253486 0.252204 0.226585 0.225191 0.296557 0.232667 0.233996 0.258601 0.00000 6.64909388e-01 -5.58297695e-01 -9.00517934e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6900 -1.4191 -0.2289 2.2186 -148.8960 -142.7366 -152.5265 -23.6684 -1.9503 2.3918 -0.8430 5.3165 -4.4735 -23.6684 -1.9503 2.3918 98.2716 -94.1402 -23.3803 1.3194 -41.1492 -9.9525 -22.1263 -11.7766 -12.7960 1.7272 -12620.4175 -2731.3646 -619.5338 -696.8699 -17.1475 -263.6939 -45.9764 39.9874 -75.7653 -2754.4886 -2416.5611 -591.5531 -17.4302 8.1296 -71.5140 0 -1785.3554885 8.966E-9 1.053E-5 -0.6267262,3.9526683,-3.3259421,-17.5968515,-1.450015,1.7782638 C01 [X(C19H21Cl2N1O1)] 0.6649094 -0.5582977 -0.0900518 @ 0.000006066 -0.000004619 0.000003642 -0.000000168 -0.000002589 -0.000005489 0.000021747 0.000029516 -0.000011238 -0.000011754 0.000017663 0.000011935 -0.000002776 -0.000004730 -0.000009161 -0.000003025 -0.000009139 -0.000005283 0.000006057 -0.000001077 -0.000002716 0.000012026 -0.000011949 -0.000000511 0.000004266 0.000007306 0.000007900 0.000000157 -0.000002729 0.000005304 -0.000019624 0.000002308 0.000009238 -0.000012931 0.000005668 0.000005358 0.000001141 -0.000016151 -0.000011891 -0.000003175 -0.000008747 -0.000003489 -0.000009838 -0.000012981 0.000001671 0.000021580 -0.000006157 0.000008470 0.000017100 -0.000002313 0.000020458 0.000009973 -0.000039611 0.000016656 0.000011089 0.000027726 -0.000007299 -0.000016275 0.000008550 0.000000733 -0.000032025 0.000028861 -0.000002549 0.000016466 0.000030732 -0.000003556 0.000010411 -0.000016617 0.000001129 0.000000080 -0.000006858 0.000005400 -0.000005293 -0.000000770 -0.000008387 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AuxInfo=1/0/N:13,14,22,7,20,23,9,6,16,15,19,17,18,21,10,12,5,11,8,2,1,4,3/E:(1,2)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:44ClClONCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s3s10;s1s8;s4;s4;s11;s12s15;s3;s17;s18;s18;s2s19;s20;s21s22;s5;s6;s6;s7;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000045885 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.1153999999998 0 1 AuxInfo=1/0/N:13,14,22,7,20,23,9,6,16,15,19,17,18,21,10,12,5,11,8,2,1,4,3/E:(1,2)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:44ClClONCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s3s10;s1s8;s4;s4;s11;s12s15;s3;s17;s18;s18;s2s19;s20;s21s22;s5;s6;s6;s7;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5699.inp" -scrdir="/scratch/" chk=000045885-Freq.chk nprocshared=8 mem=31GB #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 000045885 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000048 0.145854 0.025332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2103.6952561106 288 660 288 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:13,14,22,7,20,23,9,6,16,15,19,17,18,21,10,12,5,11,8,2,1,4,3/E:(1,2)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:44ClClONCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s3s10;s1s8;s4;s4;s11;s12s15;s3;s17;s18;s18;s2s19;s20;s21s22;s5;s6;s6;s7;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.998323 0.000000 6.023426 5.255176 0.000000 3.201697 9.787334 5.819970 0.000000 3.147065 8.989329 4.976332 1.492673 0.000000 4.686665 8.263019 5.114800 2.556369 1.566116 0.000000 5.379692 7.046521 4.214853 3.849021 2.596904 1.540164 0.000000 2.833416 8.286385 3.707433 2.463824 1.535834 2.604843 2.859416 0.000000 5.378154 6.012982 2.783096 4.067265 3.012500 2.516941 1.542787 2.555765 0.000000 4.136034 6.890518 2.392676 3.555377 2.586579 2.950524 2.517343 1.421845 1.521776 0.000000 4.614861 6.572461 1.410777 4.695530 3.883307 4.374833 3.789907 2.460025 2.550376 1.424797 0.000000 1.830476 9.207831 4.195583 3.062693 2.564384 3.920166 4.221175 1.419729 3.835841 2.432329 2.787343 0.000000 3.887118 10.981700 7.231121 1.468974 2.488017 3.180956 4.678689 3.776213 5.241000 4.912232 6.115666 4.277442 0.000000 4.224944 9.202306 5.609618 1.469369 2.517742 3.124471 4.230039 3.035117 4.062813 3.685721 4.679405 3.708800 2.464657 0.000000 4.087661 7.727240 2.486183 5.022379 4.396091 5.268356 4.917835 2.862762 3.856666 2.473640 1.411566 2.430682 6.419827 5.120376 0.000000 2.758461 8.986369 3.752680 4.338435 3.870991 5.078080 5.084368 2.475953 4.357602 2.839995 2.433635 1.402386 5.616098 4.706828 1.412161 0.000000 6.873820 5.340909 1.462601 7.070823 6.299640 6.556201 5.651598 4.917512 4.242308 3.734268 2.459143 5.095466 8.511886 6.814945 2.872094 4.283206 0.000000 8.303732 4.106157 2.426924 8.193513 7.388074 7.381229 6.304929 6.131163 4.900911 4.811483 3.746295 6.496573 9.612121 7.822144 4.372602 5.778698 1.519179 0.000000 8.747047 2.788550 2.740247 8.138056 7.315539 7.021671 5.863342 6.269835 4.517282 4.861378 4.145439 6.918124 9.492387 7.681482 5.113666 6.456210 2.556443 1.414191 0.000000 9.383888 4.620347 3.747387 9.515201 8.721967 8.773391 7.679062 7.403400 6.301060 6.135898 4.963730 7.620766 10.948864 9.142428 5.336514 6.739894 2.532580 1.417708 2.448157 0.000000 10.146142 1.827140 4.145327 9.418245 8.597781 8.167001 6.950559 7.626234 5.702342 6.209015 5.550346 8.318535 10.738551 8.900786 6.504584 7.857999 3.834531 2.428349 1.407182 2.793222 0.000000 10.702392 4.103159 4.875917 10.624993 9.817133 9.705570 8.529948 8.581230 7.192181 7.249295 6.190197 8.914218 12.037776 10.181394 6.690715 8.100275 3.835855 2.454278 2.830488 1.411200 2.418581 0.000000 11.064392 2.792127 5.054528 10.597287 9.777752 9.449897 8.223653 8.695930 6.951632 7.297754 6.454576 9.240614 11.957329 10.088471 7.210978 8.610790 4.366302 2.847485 2.468763 2.454581 1.406892 1.414863 0.000000 2.801224 9.825365 5.684237 2.075925 1.109219 2.185501 3.136345 2.134620 3.814252 3.323778 4.520278 2.748594 2.566889 3.407862 4.848264 4.113413 6.949993 8.095570 8.099678 9.386749 9.391617 10.517597 10.535725 0.000000 5.097039 9.068565 6.125216 3.042216 2.194347 1.105747 2.191056 3.468400 3.489210 3.962001 5.376448 4.652434 3.168672 3.832519 6.208617 5.897633 7.561827 8.366935 7.972812 9.750181 9.072295 10.658248 10.366397 2.332759 0.000000 5.288452 8.069207 5.333663 2.597691 2.190054 1.108167 2.155447 3.160774 2.753993 3.347781 4.719462 4.479775 3.187411 2.661403 5.681649 5.580092 6.776060 7.504512 7.027502 8.918091 8.111326 9.784217 9.438071 3.023780 1.775169 0.000000 5.228936 7.477055 4.392001 4.322896 2.884192 2.190079 1.108143 2.995621 2.177733 2.774864 3.897359 4.164598 5.092084 4.966715 4.883264 4.981925 5.736435 6.451991 6.148815 7.755595 7.250002 8.648714 8.439424 3.067691 2.539374 3.085200 0.000000 6.454209 6.741303 4.826425 4.667183 3.549423 2.183348 1.106833 3.944621 2.187336 3.479931 4.657387 5.321578 5.335291 4.913422 5.884363 6.154911 6.239537 6.664425 6.005526 8.029702 6.924077 8.727071 8.249050 4.063207 2.523502 2.476104 1.782867 0.000000 6.161424 5.167790 2.375685 5.150778 4.031428 3.490661 2.198028 3.400654 1.103846 2.150772 2.649887 4.524247 6.326083 5.129426 4.027068 4.792460 3.732406 4.158570 3.684788 5.529723 4.815307 6.334316 6.048944 4.725482 4.354132 3.761214 2.525229 2.535726 0.000000 5.904925 5.726267 3.132835 4.099697 3.388216 2.773293 2.179026 3.113302 1.110339 2.175767 3.074595 4.393972 5.258561 3.718764 4.376299 4.912452 4.539570 5.051190 4.496476 6.467878 5.596332 7.267060 6.908052 4.360498 3.782947 2.545814 3.092870 2.508230 1.771221 0.000000 4.234581 11.685305 7.895206 2.111158 3.423927 4.199283 5.683750 4.518571 6.096304 5.664769 6.757888 4.814685 1.105921 2.676517 6.935501 6.062179 9.107576 10.239482 10.163934 11.549655 11.415125 12.657391 12.611181 3.544082 4.244595 4.051518 6.144624 6.336407 7.193999 6.005924 0.000000 4.902046 10.871176 7.588444 2.183534 2.907894 3.020328 4.557765 4.351936 5.307574 5.298174 6.608401 5.104436 1.119327 2.854513 7.108259 6.449416 8.946269 9.922071 9.645146 11.300165 10.814286 12.303271 12.095874 3.066624 2.782747 2.839230 5.074433 4.999722 6.377619 5.226475 1.793845 0.000000 3.538487 11.551040 7.588262 2.113048 2.675289 3.497573 4.914917 3.946713 5.632198 5.212632 6.394839 4.271371 1.105465 3.404733 6.588388 5.648625 8.845473 10.008523 9.964190 11.319630 11.240381 12.451382 12.430746 2.270432 3.278556 3.812046 5.094750 5.622920 6.665667 5.847242 1.786886 1.801667 0.000000 4.178135 8.444459 4.668689 2.117168 2.704601 3.367426 4.114956 2.627969 3.558075 3.000061 3.782621 3.255658 3.409360 1.104062 4.225118 4.005076 5.800484 6.822805 6.760532 8.113935 8.006869 9.173154 9.141653 3.697584 4.285171 2.995805 4.838577 4.868749 4.538725 3.197827 3.670019 3.864540 4.215023 0.000000 5.223680 8.858708 5.888515 2.188385 2.969972 2.994678 4.084849 3.679813 4.030204 4.071318 5.163362 4.605945 2.831728 1.120146 5.836950 5.600659 7.166630 8.000370 7.660829 9.360811 8.778867 10.286097 10.038830 3.910269 3.635862 2.180138 4.983915 4.535263 5.076555 3.474997 3.115802 2.771690 3.860335 1.799168 0.000000 4.499676 10.061833 6.445866 2.107083 3.436914 4.168071 5.330838 3.905096 5.132186 4.639379 5.485487 4.285176 2.697051 1.105793 5.733926 5.199284 7.544882 8.588480 8.513917 9.858467 9.727094 10.916774 10.872685 4.172101 4.768755 3.682705 6.040051 6.004158 6.180026 4.744687 2.433504 3.194159 3.662274 1.785122 1.792456 0.000000 4.922127 7.806088 2.779207 6.065315 5.488089 6.335849 5.894418 3.955481 4.742865 3.472600 2.195054 3.415493 7.465324 6.079318 1.092938 2.164794 2.569041 4.069930 5.065636 4.789693 6.391508 6.190008 6.898761 5.920130 7.284149 6.720404 5.829621 6.811449 4.740906 5.214423 7.927406 8.175908 7.632547 5.127669 6.796116 6.618250 0.000000 2.854323 9.903242 4.656858 5.044907 4.731597 6.046863 6.129613 3.459367 5.449658 3.933041 3.430065 2.168417 6.212129 5.457795 2.180041 1.093353 4.947063 6.466062 7.287207 7.275544 8.671173 8.671526 9.313364 4.830045 6.802382 6.562055 5.963964 7.211740 5.858958 5.995162 6.539854 7.140556 6.153645 4.808515 6.434555 5.789105 2.495885 0.000000 6.821322 5.941103 2.112348 7.082978 6.523016 6.945862 6.242617 5.105009 4.781081 4.073940 2.742869 5.105019 8.549669 6.696600 2.804918 4.160217 1.111421 2.169208 3.225833 2.893470 4.423593 4.205491 4.849074 7.220203 7.997153 7.074514 6.421263 6.896993 4.471606 4.928265 9.023307 9.060364 8.941232 5.623746 7.127047 7.290482 2.303917 4.696957 0.000000 6.783964 6.077959 2.116659 7.429275 6.554045 6.916785 5.980146 5.110740 4.723371 4.067409 2.747415 5.098035 8.841759 7.368791 2.818070 4.155184 1.110539 2.170484 3.333662 2.779665 4.507166 4.136092 4.861490 7.049616 7.856100 7.293483 5.860241 6.633071 4.186388 5.227971 9.472040 9.340022 9.045550 6.395323 7.813265 8.105038 2.332073 4.683582 1.797438 0.000000 8.130480 2.927636 2.347392 7.245983 6.423145 6.021730 4.883368 5.508243 3.549695 4.092822 3.647650 6.319623 8.558106 6.786907 4.820609 6.059552 2.766882 2.173965 1.091589 3.437258 2.184619 3.922075 3.458031 7.246248 6.967000 5.982361 5.273240 4.987563 2.759273 3.453694 9.253807 8.648805 9.058128 5.929470 6.693262 7.665585 5.004803 6.988988 3.445999 3.615397 0.000000 9.306646 5.717240 4.138786 9.781289 9.017039 9.240445 8.216174 7.607127 6.846187 6.453505 5.153255 7.621469 11.229502 9.471618 5.233765 6.586460 2.732002 2.183811 3.443110 1.096916 3.890112 2.173759 3.444157 9.615992 10.220662 9.450650 8.214142 8.678415 6.148611 7.093297 11.792284 11.676732 11.544175 8.421106 9.807360 10.130769 4.499224 6.968734 2.879546 2.660977 4.345096 0.000000 11.555827 4.964450 5.861804 11.629132 10.828019 10.763673 9.586296 9.550200 8.254538 8.248105 7.126416 9.796741 13.053828 11.190966 7.500460 8.897179 4.708661 3.446219 3.925575 2.177024 3.412905 1.095089 2.172500 11.502994 11.715027 10.860764 9.664085 9.796078 7.394912 8.349670 13.657230 13.350480 13.449652 10.164656 11.328501 11.897161 6.892143 9.382281 4.979933 4.869781 5.017161 2.502210 0.000000 12.132586 2.923748 6.113155 11.568288 10.748984 10.335614 9.083072 9.718325 7.865101 8.309632 7.519252 10.306576 12.905411 11.024689 8.301922 9.699759 5.459889 3.941023 3.455933 3.451096 2.179858 2.191014 1.093601 11.517035 11.223938 10.285889 9.314932 9.014910 6.943466 7.774249 13.564693 12.992647 13.399455 10.098987 10.911173 11.809599 7.989670 10.406947 5.921185 5.935322 4.357239 4.353795 2.518025 0.000000 C19H21Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:13,14,22,7,20,23,9,6,16,15,19,17,18,21,10,12,5,11,8,2,1,4,3/E:(1,2)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:44ClClONCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s3s10;s1s8;s4;s4;s11;s12s15;s3;s17;s18;s18;s2s19;s20;s21s22;s5;s6;s6;s7;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4287866 0.0930507 0.0801926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88115 LenC2= 14541 LenP2D= 44559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.65D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 268 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1784.98280717099 -1785.08242862376 -0.099621452779 -1785.33769528266 -0.255266658891 -1785.33397012458 0.003725158076 -1785.35078544724 -0.016815322663 -1785.35524415331 -0.004458706068 -1785.35529528315 -0.000051129838 -1785.35530346520 -0.000008182047 -1785.35544239112 -0.000138925924 -1785.35544248515 -0.000000094027 -1785.35544274044 -0.000000255296 -1785.35544321652 -0.000000476076 -1785.35544323319 -0.000000016675 -1785.35544323506 -0.000000001864 -1785.35544323515 -0.000000000095 -1785.35544323514 0.000000000015 -1785.35544324 16 1.778310558190e+03 -8.405726704108e+03 2.738365446572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307154. IVT= 271978 IEndB= 271978 NGot= 4160749568 MDV= 3294511055 LenX= 3294511055 LenY= 3294427670 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048285. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.01D+02 1.05D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.26D+02 2.09D+00. 132 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.30D-01 1.82D-01. 132 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 5.88D-04 2.58D-03. 85 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 9.71D-08 2.17D-05. 10 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 7.77D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.31D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 625 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.394 -0.669 252.395 0.806 -5.890 130.919 517.181 -18.076 486.072 -7.410 -13.081 210.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3558.400S 2017-05-14T16:18:45.000+02:00 -100.70328 -100.68941 -18.80348 -13.97984 -9.97513 -9.97222 -9.96956 -9.95515 -9.93837 -9.93202 -9.92619 -9.92523 -9.92267 -9.92224 -9.92175 -9.92024 -9.91605 -9.91574 -9.90414 -9.90291 -9.89774 -9.89439 -9.88970 -9.18232 -9.16841 -7.00803 -6.99440 -6.99416 -6.99401 -6.98065 -6.97992 -0.98125 -0.83446 -0.81488 -0.80100 -0.77072 -0.75886 -0.73386 -0.71811 -0.68270 -0.68027 -0.67719 -0.65124 -0.63111 -0.62910 -0.58954 -0.56926 -0.56063 -0.54420 -0.53613 -0.51758 -0.49626 -0.48023 -0.47338 -0.45071 -0.43946 -0.43511 -0.42684 -0.42161 -0.41176 -0.40913 -0.40330 -0.39256 -0.38974 -0.38866 -0.38096 -0.36880 -0.35855 -0.35367 -0.34790 -0.34652 -0.34102 -0.33534 -0.33167 -0.32636 -0.32532 -0.31731 -0.31429 -0.30795 -0.30240 -0.29084 -0.28646 -0.27999 -0.27611 -0.26927 -0.25861 -0.25401 -0.23974 -0.22543 -0.22351 -0.19324 -0.14710 -0.05529 -0.05314 -0.04455 -0.03302 -0.01676 -0.00448 0.03756 0.07514 0.07887 0.08283 0.08479 0.09118 0.09270 0.10708 0.10925 0.11356 0.11598 0.12107 0.12556 0.13122 0.13843 0.14619 0.14813 0.15282 0.15402 0.15878 0.16373 0.17382 0.17710 0.18001 0.18230 0.18553 0.18849 0.19690 0.20019 0.20141 0.20772 0.21653 0.21967 0.22427 0.22905 0.23728 0.24408 0.25119 0.25604 0.25980 0.26993 0.27189 0.27511 0.28128 0.28701 0.29763 0.30554 0.30907 0.31874 0.32442 0.32792 0.32883 0.33174 0.33779 0.34574 0.34923 0.35261 0.35377 0.36268 0.36761 0.37418 0.37575 0.38113 0.38296 0.38506 0.38993 0.39136 0.39861 0.40040 0.40844 0.41233 0.41549 0.42608 0.43224 0.43522 0.44559 0.44859 0.45749 0.46769 0.47683 0.47789 0.49004 0.49481 0.50194 0.51380 0.52098 0.52915 0.53081 0.54242 0.56800 0.57835 0.59187 0.60130 0.60923 0.61041 0.61347 0.62281 0.63200 0.64897 0.66216 0.68041 0.69287 0.70455 0.71423 0.72070 0.75016 0.75585 0.77752 0.78282 0.79227 0.83968 0.85461 0.86024 0.87227 0.89033 0.89186 0.90050 0.90880 0.91319 0.92698 0.94543 0.94740 0.97077 0.98504 0.98978 0.99443 1.00766 1.02295 1.02696 1.04123 1.05127 1.05837 1.07425 1.09051 1.10638 1.11221 1.12602 1.13308 1.14670 1.14938 1.16333 1.17025 1.18859 1.19945 1.22197 1.23045 1.24813 1.26158 1.27665 1.31120 1.33498 1.35920 1.38346 1.41834 1.44560 1.44802 1.48542 1.54801 1.81301 5.87513 5.90458 5.90744 5.90996 5.93161 5.96020 8.81568 8.88228 22.29879 22.32336 22.50317 22.53116 22.53641 22.56267 22.57425 22.59263 22.60343 22.61346 22.64615 22.64858 22.67040 22.68374 22.68960 22.71701 22.73938 22.76938 22.81882 31.54564 41.56018 217.71822 217.79180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl 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 H H H -0.055622 -0.068976 -0.299554 -0.076874 -0.188944 -0.462592 -0.413442 0.463137 -0.543316 0.094095 0.231106 -0.332041 -0.632909 -0.639541 -0.379481 -0.262496 -0.381102 0.410861 -0.374226 -0.392613 -0.078033 -0.208578 -0.245408 0.240592 0.222770 0.207982 0.210271 0.207257 0.251471 0.225584 0.220114 0.193362 0.227314 0.244704 0.181850 0.224030 0.253451 0.252209 0.226582 0.225195 0.296526 0.232678 0.234000 0.258605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N C C C C C C C C C C C C C C C C C C C -0.055622 -0.068976 -0.299554 -0.076874 0.051648 -0.031840 0.004086 0.463137 -0.066261 0.094095 0.231106 -0.332041 0.007881 0.011043 -0.126030 -0.010286 0.070675 0.410861 -0.077700 -0.159935 -0.078033 0.025422 0.013197 0.00000 -6.40442798e-01 -5.91231353e-01 5.24321070e-02 3.19394109e+02 -6.68928766e-01 2.52395176e+02 8.06227391e-01 -5.89002173e+00 1.30919199e+02 -8.7411 -2.6046 -0.0024 -0.0023 -0.0019 7.1733 11.1532 22.6208 35.8951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5518 22.5887 35.8861 39.6893 66.5842 74.2577 95.4231 123.2020 123.4710 138.1841 164.3185 175.1907 200.2955 211.5635 217.6174 226.8662 241.0786 274.0791 288.5206 300.0016 321.3881 342.5780 361.8383 369.4221 388.4185 421.7715 433.8469 436.5680 455.5338 485.2186 517.8801 525.2236 535.9364 558.7296 595.9615 604.7297 652.5775 670.8272 685.2880 709.6867 765.0464 779.2237 795.0918 797.5332 817.4701 865.1665 869.8519 878.4307 890.5530 907.3816 909.3915 920.2883 937.2242 975.5329 985.3707 995.4777 1018.5429 1022.4974 1045.2756 1055.5188 1071.9724 1075.0625 1091.0490 1091.8350 1102.2549 1135.8406 1140.1139 1147.4633 1173.4556 1177.9525 1182.6186 1196.7827 1207.1278 1212.7117 1215.5563 1240.2181 1258.9974 1266.2167 1277.8442 1313.0813 1324.4244 1330.8744 1342.0134 1352.3149 1353.3721 1377.3546 1388.4957 1418.2543 1420.6812 1423.4284 1438.8453 1442.2964 1457.7106 1465.0553 1465.7335 1469.1990 1471.1985 1473.3948 1475.6011 1483.9354 1495.5677 1575.5862 1581.9140 1594.3381 1613.2555 2843.8709 2860.5965 2935.6706 2962.7568 2973.1245 2980.4870 2982.3574 2988.3056 3004.7730 3011.9785 3037.5117 3045.8145 3054.3733 3065.0481 3075.5842 3123.6336 3151.0937 3158.9866 3175.2620 3178.6459 3192.0351 6.7922 4.7711 6.8698 3.8241 3.1710 2.7084 4.7169 6.6781 5.0249 4.2205 4.4822 4.9153 4.3344 1.3040 2.8871 1.9651 1.2520 4.6308 2.7323 3.2966 3.6452 3.8772 5.5017 3.6942 8.9295 4.8375 2.9786 3.2575 3.8134 3.3221 3.9483 3.9503 3.6850 4.7416 4.3461 3.8077 4.8223 5.8176 2.5068 4.9281 5.3203 1.3588 3.7507 1.4457 2.9896 4.0593 4.3283 1.5705 1.3388 2.5085 1.3711 1.3434 2.9803 1.3380 5.9573 3.8132 1.7393 2.3614 1.5172 2.6037 2.0614 2.1223 1.5475 1.3654 2.1916 1.4200 1.4630 1.9549 1.5653 1.0929 1.6330 2.2561 2.1230 1.3551 1.5041 3.5334 1.3085 2.4011 1.3041 1.3511 1.6014 1.3874 1.6636 1.5282 1.6760 4.9701 4.1557 3.6885 1.1384 2.4526 1.1859 2.2614 1.0632 1.4416 1.3986 1.1244 1.0994 1.0977 1.2606 1.0593 1.0555 6.6194 6.7562 8.6547 6.6130 1.0577 1.0573 1.0556 1.0684 1.0835 1.0593 1.0629 1.1045 1.0723 1.0706 1.0987 1.1006 1.0950 1.1005 1.0995 1.0885 1.0924 1.0877 1.0977 1.0965 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