Gaussian 09 GINC-KIMIK2078 CBGUSER 000269701 EM64L-G09RevD.01 27-Feb-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 359.12149999999974 0 1 AuxInfo=1/0/N:17,18,23,24,15,16,21,22,7,8,9,10,11,14,19,25,13,12,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:47ClClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s3s11;s6;s4s12;s13;s13;s15;s16;s1s17s18;s4;s20;s20;s21;s22;s2s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s3;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9960.inp" -scrdir="/scratch/" chk=000269701.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269701 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 35 35 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 19 25 12 41 14 20 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 34 35 14 36 15 16 37 38 17 39 18 40 19 42 19 43 21 22 23 44 24 45 25 46 25 47 1.7255 1.7238 1.4284 0.9848 1.4616 1.3755 1.4989 1.4996 1.4948 1.496 1.4961 1.4202 1.5422 1.1122 1.1123 1.5417 1.1127 1.1114 1.1133 1.1142 1.1141 1.1132 1.546 1.1125 1.1113 1.5382 1.1165 1.4172 1.4172 1.1044 1.1027 1.392 1.0894 1.392 1.0894 1.3968 1.0907 1.3968 1.0907 1.4007 1.4128 1.3991 1.0854 1.3894 1.0877 1.3947 1.0912 1.4028 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 14 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 5 5 5 12 12 34 3 3 3 11 11 14 6 6 15 4 4 4 12 12 37 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 4 4 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 20 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 11 14 36 14 36 36 15 16 16 12 37 38 37 38 38 17 39 39 18 40 40 19 42 42 19 43 43 17 18 18 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24 110.5918 118.1462 109.6571 111.5991 111.2885 110.6559 117.8396 117.8399 109.2404 108.3595 112.925 109.0496 109.7099 107.4716 109.2513 112.8785 108.4796 109.6779 109.2251 107.2517 109.4389 111.3554 109.5687 110.0041 108.9935 107.4311 109.3126 109.5767 111.3692 109.0414 110.0549 107.4409 106.9153 111.5882 114.1326 109.3567 108.9755 105.8129 109.1613 110.3299 102.9243 112.2172 111.6988 110.1172 120.4954 120.5143 118.7222 103.5206 109.1266 108.643 111.6185 111.9367 111.6154 120.5997 120.2234 119.1702 120.5987 120.2297 119.1651 119.318 120.3517 120.3302 119.3189 120.351 120.3301 119.2793 119.2799 121.4408 125.4363 112.5217 122.0412 118.5687 121.7703 119.661 118.8029 119.6273 121.5697 119.4059 120.1253 120.4687 119.1668 120.5756 120.2576 119.1516 118.8339 122.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 41 41 41 20 20 20 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 3 3 3 11 11 11 36 36 36 6 6 16 16 6 6 15 15 13 13 39 39 13 13 40 40 15 15 42 42 16 16 43 43 4 4 22 22 4 4 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 14 14 14 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 14 36 12 37 38 21 22 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 15 16 15 16 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 3 14 36 3 14 36 3 14 36 4 37 38 4 37 38 4 37 38 17 39 17 39 18 40 18 40 19 42 19 42 19 43 19 43 1 18 1 18 1 17 1 17 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 2 24 2 24 2 23 2 23 -72.1666 51.5875 169.0615 178.8184 -62.2046 59.6989 1.5761 -178.753 -60.6035 -179.2933 61.7714 175.6121 56.9223 -62.013 60.7628 -61.5474 179.74 -175.2711 62.4187 -56.2939 -138.7988 -19.267 100.6266 98.3434 -142.1248 -22.2313 -59.0103 62.8264 -178.4655 161.2152 -76.948 41.76 59.0862 178.5281 -62.7379 -161.1394 -41.6975 77.0365 161.5421 -24.4815 24.6504 -161.3731 59.2413 -63.4041 179.0502 177.5003 54.8549 -62.6908 -65.0418 172.3127 54.7671 -59.4588 -179.2308 63.1539 64.7521 -55.0199 -172.6352 -177.9719 62.2561 -55.3592 -160.5486 76.8206 -47.4006 78.4907 -44.1401 -168.3612 -36.737 -159.3678 76.4111 -61.9593 -179.2039 54.867 60.0079 -57.2367 176.8342 -174.897 67.8584 -58.0707 173.7294 -5.3196 -0.3536 -179.4026 -173.7286 5.3302 0.3532 179.4121 0.3389 -179.7389 179.3979 -0.6799 -0.3383 179.7432 -179.4071 0.6744 179.6771 -0.3243 -0.245 179.7535 -179.6775 0.324 0.2411 -179.7575 179.6579 -0.3762 0.0166 179.9825 -179.6826 0.4036 0.0011 -179.9127 -0.0527 179.9409 179.9806 -0.0258 0.0175 -179.9416 179.9296 -0.0296 -179.9403 0.0737 0.0661 -179.9198 179.9583 -0.0557 -0.0824 179.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 282 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 15430 LenP2D= 46843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.88D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00240 0.00356 0.00455 0.00470 0.00497 0.00650 0.00765 0.00807 0.00895 0.01525 0.01817 0.01911 0.01988 0.01991 0.02008 0.02037 0.02076 0.02078 0.02093 0.02112 0.02115 0.02126 0.02134 0.02135 0.02146 0.02152 0.02165 0.02168 0.02229 0.02591 0.03691 0.04258 0.04329 0.04498 0.04808 0.04987 0.05239 0.05326 0.05507 0.05680 0.05737 0.06019 0.06175 0.07287 0.07656 0.08318 0.08704 0.08799 0.08944 0.09067 0.09198 0.09831 0.10919 0.12447 0.12747 0.13374 0.13834 0.14435 0.15231 0.15833 0.15940 0.15970 0.15996 0.16019 0.16083 0.16140 0.16434 0.16536 0.17540 0.17808 0.20134 0.21389 0.21551 0.21702 0.22017 0.22363 0.22660 0.23026 0.23304 0.23915 0.24836 0.24941 0.25020 0.25926 0.27197 0.27912 0.28124 0.28630 0.29003 0.30122 0.30521 0.31705 0.32011 0.32051 0.32183 0.32251 0.32266 0.32364 0.32388 0.32391 0.32488 0.32630 0.32867 0.32985 0.33188 0.33430 0.33664 0.34613 0.34644 0.34688 0.34717 0.34735 0.34929 0.35067 0.35294 0.35584 0.36919 0.39061 0.39786 0.41147 0.41968 0.42271 0.43333 0.43681 0.44824 0.45078 0.45544 0.45846 0.46624 0.47138 0.47650 0.48012 0.50354 0.52333 RFO step: Lambda=-1.65652850D-07. 1 2 3 0.00171150 0.00000181 0.00000000 0.00000103 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.45504 3.44922 2.77553 1.87668 2.79748 2.65141 2.80049 2.80195 2.80272 2.79013 2.80065 2.67713 2.90947 2.08838 2.11450 2.90416 2.11474 2.08855 2.10709 2.08557 2.07978 2.10553 2.92852 2.08958 2.10500 2.89663 2.08772 2.70244 2.70075 2.09153 2.09202 2.66077 2.06699 2.66699 2.06528 2.66133 2.06757 2.65518 2.06771 2.67737 2.67835 2.67257 2.06595 2.66141 2.06747 2.65620 2.06695 2.66597 2.06673 1.86983 2.06487 1.91093 1.98965 1.97685 1.97122 2.08555 2.09204 1.93572 1.90073 1.94622 1.89724 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1.93861 1.91087 1.90708 1.89927 1.88238 1.93860 1.94152 1.90542 1.90558 1.88195 1.88915 1.94080 1.92187 1.92174 1.90008 1.89678 1.88132 1.94685 1.89982 1.96671 1.89124 1.88156 1.87498 1.93127 1.93416 1.82820 1.95787 1.91600 1.89144 2.11115 2.12410 2.04741 1.83909 1.92679 1.90802 1.91737 1.93267 1.93755 2.12014 2.10417 2.05842 2.11884 2.10693 2.05716 2.08549 2.09623 2.10138 2.08575 2.09536 2.10196 2.08550 2.08904 2.10864 2.16694 2.01722 2.09902 2.08746 2.11825 2.07747 2.09660 2.07916 2.10742 2.08447 2.09725 2.10146 2.07788 2.10219 2.10312 2.08229 2.07996 2.12094 -1.35729 0.82601 2.86220 3.12803 -1.08590 1.05033 0.01748 -3.12801 -1.03920 -3.12620 1.07628 3.00974 0.92274 -1.15797 1.04484 -1.07210 3.13411 -2.99720 1.16904 -0.90793 -2.59293 -0.50699 1.57102 1.49021 -2.70703 -0.62903 -0.90580 1.22072 -2.97879 2.77083 -1.38583 0.69784 0.91883 3.02646 -1.18457 -2.75994 -0.65231 1.41984 -3.05714 0.04853 0.65661 -2.52091 0.96551 -1.18183 3.05257 3.05450 0.90716 -1.14162 -1.17936 2.95649 0.90770 -0.98263 -3.10304 1.13543 1.15297 -0.96743 -3.01215 -3.07890 1.08388 -0.96083 -2.96300 1.15037 -0.95363 1.22916 -0.94065 -3.04464 -0.79505 -2.96486 1.21433 -0.98863 -3.06419 1.07256 1.17957 -0.89598 -3.04242 -2.98546 1.22217 -0.92426 3.10162 -0.00709 -0.00557 -3.11429 -3.09206 0.07413 0.01486 -3.10213 -0.00466 -3.13206 3.10489 -0.02252 -0.01381 -3.13901 3.10386 -0.02134 -3.13918 0.00604 -0.01182 3.13340 -3.13490 0.00306 -0.00976 3.12819 3.13807 -0.00248 0.00054 -3.14001 -3.13762 0.00378 0.00024 -3.14154 -0.00093 3.14006 3.13964 -0.00255 -0.00062 3.14111 3.14117 -0.00028 -3.14092 0.00056 0.00127 -3.14043 -3.14148 0.00022 -0.00003 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.006914 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.991058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 19 25 12 41 14 20 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 34 35 14 36 15 16 37 38 17 39 18 40 19 42 19 43 21 22 23 44 24 45 25 46 25 47 1.8283 1.8252 1.4687 0.9931 1.4804 1.4031 1.482 1.4827 1.4831 1.4765 1.482 1.4167 1.5396 1.1051 1.1189 1.5368 1.1191 1.1052 1.115 1.1036 1.1006 1.1142 1.5497 1.1058 1.1139 1.5328 1.1048 1.4301 1.4292 1.1068 1.107 1.408 1.0938 1.4113 1.0929 1.4083 1.0941 1.4051 1.0942 1.4168 1.4173 1.4143 1.0933 1.4084 1.0941 1.4056 1.0938 1.4108 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 14 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 5 5 5 12 12 34 3 3 3 11 11 14 6 6 15 4 4 4 12 12 37 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 4 4 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 20 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 11 14 36 14 36 36 15 16 16 12 37 38 37 38 38 17 39 39 18 40 40 19 42 42 19 43 43 17 18 18 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24 107.1336 118.3084 109.4882 113.9985 113.2654 112.9428 119.493 119.8651 110.9088 108.9039 111.5104 108.7041 108.614 108.1195 110.2753 111.0675 109.4945 109.251 108.8402 107.8512 111.0609 111.2465 109.1583 109.1921 107.8299 108.2496 111.2003 110.0996 110.1115 108.8806 108.6711 107.7955 111.5154 108.868 112.678 108.3787 107.8001 107.438 110.6563 110.8223 104.7523 112.1878 109.752 108.3771 120.9708 121.6974 117.3027 105.3849 110.3889 109.3219 109.8616 110.7303 111.0086 121.475 120.571 117.9284 121.406 120.7152 117.8645 119.4898 120.1019 120.4033 119.4992 120.0556 120.4384 119.4868 119.6917 120.8212 124.1503 115.5838 120.2656 119.6023 121.3701 119.0275 120.1286 119.133 120.7385 119.429 120.1608 120.4102 119.0482 120.4468 120.5049 119.3036 119.17 121.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 41 41 41 20 20 20 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 3 3 3 11 11 11 36 36 36 6 6 16 16 6 6 15 15 13 13 39 39 13 13 40 40 15 15 42 42 16 16 43 43 4 4 22 22 4 4 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 12 14 14 14 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 14 36 12 37 38 21 22 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 15 16 15 16 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 3 14 36 3 14 36 3 14 36 4 37 38 4 37 38 4 37 38 17 39 17 39 18 40 18 40 19 42 19 42 19 43 19 43 1 18 1 18 1 17 1 17 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 2 24 2 24 2 23 2 -77.8353 47.276 163.9517 179.2135 -62.2186 60.1672 1.0029 -179.2262 -59.5664 -179.1495 61.6211 172.3951 52.8119 -66.4175 59.8674 -61.3958 179.6015 -171.687 67.0498 -51.9529 -148.4544 -28.9241 90.1559 85.4654 -155.0043 -35.9243 -51.9075 69.9415 -170.667 158.7018 -79.4493 39.9423 52.6375 173.4039 -67.8734 -158.0975 -37.3312 81.3915 -175.2134 2.7717 37.5184 -144.4965 55.3365 -67.7028 174.8925 175.0393 52.0 -65.4048 -67.5418 169.4189 52.0142 -56.2821 -177.763 65.0749 66.0567 -55.4242 -172.5863 -176.4112 62.108 -55.0542 -169.6919 65.9732 -54.5717 70.4885 -53.8465 -174.3913 -45.5089 -169.8438 69.6113 -56.7408 -175.661 61.3629 67.502 -51.4183 -174.3943 -171.1605 69.9193 -53.0568 177.7277 -0.3929 -0.343 -178.4637 -177.177 4.2298 0.8788 -177.7144 -0.2597 -179.45 177.9089 -1.2814 -0.8054 -179.8642 177.8266 -1.2322 -179.8636 0.3531 -0.6757 179.5409 -179.6114 0.1715 -0.5563 179.2266 179.8042 -0.1306 0.0436 -179.8913 -179.7792 0.2113 0.0012 -180.0083 -0.0583 179.9134 179.8781 -0.1502 -0.0306 179.9712 179.9791 -0.0191 -179.9541 0.0291 0.0742 -179.9425 -180.0012 0.0155 -0.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:17,18,23,24,15,16,21,22,7,8,9,10,11,14,19,25,13,12,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:47ClClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s3s11;s6;s4s12;s13;s13;s15;s16;s1s17s18;s4;s20;s20;s21;s22;s2s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s3;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.702032 0.000000 12.403793 8.420763 0.000000 12.173797 5.846106 2.769464 0.000000 8.822139 8.975469 3.675098 3.721754 0.000000 5.938631 10.915089 6.509101 6.410547 2.893432 0.000000 8.182150 8.777483 4.846042 4.206348 1.498908 2.480319 0.000000 8.180213 10.463070 4.328474 5.071769 1.499555 2.478096 2.451039 0.000000 6.795768 9.506192 6.098288 5.411978 2.479614 1.496017 1.542171 2.898884 0.000000 6.795777 11.085581 5.692803 6.110109 2.479942 1.496113 2.900805 1.541727 2.460793 0.000000 10.237818 8.509579 2.424890 2.847477 1.494848 4.301336 2.476064 2.472030 3.824592 3.821643 0.000000 11.154964 8.125098 1.428369 2.356581 2.443281 5.280615 3.669382 3.306896 4.794664 4.520797 1.546028 0.000000 4.522845 11.932045 7.903979 7.745026 4.299897 1.420239 3.780537 3.778526 2.497920 2.498007 5.721167 6.657841 0.000000 11.512979 6.757696 2.435743 1.461600 3.116285 5.786096 3.983647 4.315157 4.968274 5.237030 2.560185 1.538171 7.093008 0.000000 3.991419 13.185953 8.569573 8.763581 5.167913 2.463374 4.942958 4.293927 3.789483 2.891294 6.555292 7.388953 1.417164 7.971519 0.000000 3.991438 11.900170 8.841639 8.295869 5.167736 2.463594 4.295790 4.940968 2.890940 3.789310 6.557261 7.557770 1.417151 7.798351 2.438635 0.000000 2.699283 14.268994 9.960686 10.080045 6.528498 3.735009 6.187287 5.682172 4.929876 4.278749 7.924764 8.769757 2.440117 9.301690 1.391955 2.807117 0.000000 2.699289 13.090996 10.195522 9.676503 6.528361 3.735153 5.684030 6.185288 4.278518 4.929734 7.926396 8.912351 2.440102 9.153840 2.807094 1.391964 2.436728 0.000000 1.725535 14.212623 10.684806 10.474934 7.096781 4.213594 6.483078 6.481119 5.110603 5.110628 8.513755 9.436544 2.797313 9.816108 2.406807 2.406825 1.396817 1.396816 0.000000 12.818167 4.477597 4.046732 1.375452 4.816770 7.275118 5.045366 6.245544 6.100173 7.127012 4.136524 3.665446 8.526347 2.434094 9.633269 8.906598 10.892886 10.256374 11.159664 0.000000 12.915539 3.994540 4.926208 2.467388 5.422785 7.645856 5.656072 6.829633 6.432717 7.487392 5.031860 4.372160 8.788733 2.881031 9.877432 9.110006 11.081717 10.404059 11.306104 1.400723 0.000000 13.592614 3.986486 4.789086 2.318740 5.685362 8.089104 5.699550 7.119860 6.863200 8.084740 4.856740 4.650277 9.341223 3.676784 10.517493 9.618528 11.759122 10.963103 11.947350 1.412809 2.461267 0.000000 13.789377 2.694252 6.234464 3.706907 6.701376 8.760342 6.759099 8.139174 7.455250 8.728612 6.337491 5.755008 9.829512 4.277908 10.977725 10.003076 12.123224 11.248987 12.233413 2.407068 1.399129 2.819510 0.000000 14.416645 2.696593 6.120561 3.605259 6.907722 9.141387 6.789410 8.375631 7.822198 9.236467 6.193208 5.961149 10.317788 4.841141 11.547426 10.460598 12.735790 11.760111 12.819570 2.412081 2.825524 1.389443 2.446952 0.000000 14.496402 1.723778 6.720681 4.123262 7.330198 9.428903 7.241578 8.809131 8.072139 9.507238 6.810139 6.405177 10.526413 5.061369 11.743645 10.625045 12.890098 11.880768 12.939609 2.753820 2.412285 2.407943 1.394737 1.402796 0.000000 8.898906 7.712993 4.842551 3.574984 2.129262 3.439936 1.112154 3.410134 2.175952 3.894752 2.683663 3.693656 4.633306 3.619929 5.881894 4.925113 7.071615 6.298883 7.234744 4.197648 4.800650 4.774694 5.805289 5.778853 6.215145 0.000000 8.228520 9.338694 5.202919 4.769171 2.186944 2.770028 1.112278 2.759020 2.184597 3.344309 2.794170 4.235035 3.981137 4.753302 5.103696 4.438986 6.296156 5.770916 6.564255 5.651759 6.436028 6.093652 7.500229 7.204174 7.822605 1.793555 0.000000 8.223210 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5.024269 1.482726 2.491098 2.420907 0.000000 6.943144 9.559312 6.218291 5.472496 2.489016 1.476472 1.539625 2.892532 0.000000 6.963306 10.796060 5.806913 5.979534 2.477812 1.482042 2.882083 1.536818 2.466250 0.000000 10.419608 8.796984 2.482876 2.972042 1.483134 4.329926 2.486713 2.476974 3.835201 3.819373 0.000000 11.338689 8.320128 1.468749 2.396885 2.507423 5.311326 3.779315 3.252397 4.905534 4.491862 1.549705 0.000000 4.676301 11.741347 8.030374 7.719548 4.310974 1.416677 3.784690 3.788680 2.499298 2.508871 5.746445 6.696365 0.000000 11.520347 6.923143 2.471309 1.480364 3.076662 5.661883 4.118869 4.090802 5.018895 4.980598 2.558376 1.532830 6.975717 0.000000 4.116352 13.023409 8.744382 8.777691 5.214909 2.477332 4.923413 4.327428 3.819320 3.001822 6.590828 7.462381 1.430068 7.894242 0.000000 4.119122 11.627229 8.961315 8.256148 5.184561 2.485393 4.372124 4.972195 2.895962 3.757332 6.616059 7.598632 1.429175 7.669990 2.441843 0.000000 2.803738 14.051623 10.148639 10.096047 6.589063 3.769525 6.194560 5.735138 4.972707 4.382729 7.980471 8.853822 2.475938 9.226089 1.408018 2.821637 0.000000 2.803913 12.771995 10.340025 9.649693 6.568005 3.777070 5.766645 6.239682 4.305191 4.935889 8.003869 8.973277 2.477187 9.039959 2.821407 1.411310 2.446472 0.000000 1.828330 13.927528 10.863419 10.476688 7.158332 4.264020 6.537328 6.547522 5.156380 5.175814 8.592125 9.519785 2.847973 9.728445 2.432720 2.432874 1.408313 1.405061 0.000000 12.794062 4.630024 4.100079 1.403066 4.818331 7.183241 5.264444 6.145655 6.125337 6.897602 4.273691 3.724999 8.415287 2.475887 9.563791 8.763206 10.813387 10.116028 11.052381 0.000000 12.684140 4.115215 4.983487 2.491539 5.346355 7.393582 5.840199 6.558402 6.403607 7.061600 5.100045 4.399592 8.509594 2.903454 9.637664 8.782988 10.817456 10.068527 11.003277 1.416803 0.000000 13.666703 4.109264 4.887156 2.386391 5.768717 8.111775 5.979342 7.176630 6.922747 7.986248 5.101152 4.769154 9.333901 3.748005 10.551227 9.576662 11.783141 10.921704 11.941013 1.417321 2.457701 0.000000 13.463188 2.796182 6.317825 3.760796 6.634421 8.482954 6.966744 7.874713 7.409938 8.270012 6.442303 5.805120 9.505460 4.317143 10.687452 9.614716 11.793507 10.835783 11.852677 2.446847 1.414261 2.829763 0.000000 14.389846 2.798560 6.239199 3.690769 6.976038 9.112548 7.080742 8.392982 7.860161 9.068985 6.439847 6.087045 10.246919 4.923073 11.514681 10.342163 12.681830 11.630266 12.725080 2.448698 2.838321 1.408359 2.457592 0.000000 14.281268 1.825249 6.833534 4.205089 7.333138 9.264280 7.502479 8.682657 8.064061 9.178326 6.997212 6.502664 10.310689 5.131353 11.562148 10.346575 12.672234 11.577575 12.670554 2.804775 2.435022 2.429647 1.405603 1.410770 0.000000 9.038138 8.219636 4.933635 3.862919 2.116293 3.427329 1.105125 3.379348 2.164025 3.875573 2.680616 3.869538 4.626152 3.923836 5.871603 4.964623 7.080955 6.349245 7.273265 4.551369 5.210581 5.103105 6.236624 6.144534 6.631522 0.000000 8.380158 9.988375 5.278834 5.116039 2.159692 2.792621 1.118943 2.711372 2.173074 3.306248 2.831642 4.318729 3.976505 4.928231 4.980088 4.615314 6.220834 5.931551 6.613781 6.071109 6.791619 6.652018 7.923201 7.800472 8.357683 1.800689 0.000000 8.390889 11.209784 4.788183 5.675854 2.154927 2.793311 2.703122 1.119073 3.304638 2.179037 2.818213 3.844939 3.978447 4.901426 4.366854 5.205870 5.744829 6.407842 6.623389 6.874507 7.438845 7.781725 8.759432 9.048520 9.467480 3.714127 2.510227 0.000000 9.053835 10.550961 4.018158 5.021274 2.124548 3.433883 3.384036 1.105211 3.892816 2.163400 2.670766 2.928707 4.631776 3.884338 4.985139 5.867218 6.368923 7.085605 7.287873 6.193372 6.543405 7.321974 7.909060 8.560768 8.799854 4.219283 3.723234 1.797803 0.000000 7.170569 8.791593 6.308080 5.189178 2.801549 2.148587 2.177710 3.382613 1.115025 2.830685 4.125905 4.917554 2.962648 4.701717 4.297036 3.124955 5.367109 4.486889 5.434131 5.641748 5.705591 6.514067 6.625220 7.330796 7.365495 2.440800 3.090537 4.059585 4.204813 0.000000 6.633073 9.882345 7.062294 6.176648 3.421780 2.113650 2.151514 3.850054 1.103637 3.405349 4.628746 5.822660 2.658583 5.914904 4.030182 2.605407 4.987430 3.924586 4.933822 6.735653 7.063335 7.366308 7.956773 8.224294 8.481100 2.503126 2.418847 4.049949 4.902948 1.797784 0.000000 6.659296 11.845416 6.449029 6.934220 3.421401 2.128091 3.859920 2.160491 3.412043 1.100573 4.624586 5.229049 2.672285 5.855566 2.591486 4.064668 3.925309 5.026548 4.960108 7.903854 8.050017 9.018378 9.275854 10.124110 10.222784 4.903498 4.086029 2.463375 2.494255 3.837246 4.219096 0.000000 7.205231 10.225441 5.833333 5.743584 2.757978 2.138566 3.333252 2.167853 2.797994 1.114196 4.080580 4.431238 2.971059 4.626163 3.517341 4.010480 4.778444 5.159072 5.464904 6.522665 6.478456 7.712728 7.640347 8.708591 8.659704 4.139337 4.028215 3.092077 2.451085 2.708004 3.815460 1.789477 0.000000 10.828075 8.166236 2.804619 2.567714 2.117334 4.805392 2.533464 3.379535 3.998080 4.583091 1.105760 2.169073 6.195962 2.737679 7.189393 6.879040 8.540429 8.282370 9.011355 3.768073 4.790442 4.351294 6.034023 5.688598 6.393557 2.280078 2.840596 3.637301 3.735021 4.252479 4.606716 5.476611 4.831335 0.000000 10.673427 9.781137 2.602075 3.865269 2.171276 4.681650 3.037068 2.624071 4.410242 4.125423 1.113920 2.167446 6.063975 3.492741 6.748744 7.049360 8.141181 8.393951 8.863156 5.222325 6.129237 5.942306 7.475965 7.319776 7.974244 3.401520 2.986072 2.542672 2.739543 4.906221 5.129774 4.735752 4.599899 1.789345 0.000000 11.069628 9.069922 2.050396 3.356229 2.721717 5.201119 4.171899 2.962914 5.090157 4.124589 2.186160 1.104772 6.521242 2.153569 7.110916 7.552543 8.493743 8.872077 9.276516 4.581719 5.019737 5.739118 6.430848 7.003741 7.279266 4.500212 4.706732 3.630981 2.297983 5.102682 6.100405 4.696678 4.000782 3.084585 2.561526 0.000000 10.583200 6.910787 3.424570 2.134972 2.683949 4.893027 3.597908 3.713243 4.222576 4.306920 2.738637 2.174244 6.131336 1.106790 7.105371 6.741859 8.389463 8.089238 8.814673 2.795554 2.890940 4.113533 4.243105 5.152619 5.185685 3.446284 4.563581 4.655980 3.666143 3.753179 5.141628 5.250066 3.825363 2.962080 3.792711 2.555023 0.000000 12.226701 6.873554 2.753360 2.121681 4.035117 6.500786 5.167639 4.850886 5.966238 5.673338 3.519663 2.185505 7.766891 1.107047 8.603569 8.488865 9.917427 9.824062 10.460399 2.764698 2.862744 4.078826 4.211219 5.114856 5.148961 5.011569 5.987491 5.703943 4.438394 5.563789 6.904031 6.459945 5.186851 3.782862 4.333071 2.456187 1.824575 0.000000 4.953221 13.325221 8.340167 8.707618 5.067261 2.729099 5.034050 3.932277 4.195798 2.753510 6.338088 7.135207 2.198325 7.730270 1.093803 3.445383 2.149786 3.914417 3.411056 9.610346 9.734516 10.648453 10.874435 11.696024 11.783550 6.072844 5.028604 3.876492 4.431943 4.738377 4.589067 1.993784 3.384870 7.063234 6.367772 6.669151 7.043450 8.387194 0.000000 4.954848 10.746099 8.741971 7.733095 5.013122 2.745787 4.035364 5.119827 2.557620 4.081245 6.390823 7.383157 2.198309 7.301015 3.445435 1.092900 3.913646 2.151284 3.409302 8.116892 8.136303 8.840431 8.877397 9.524679 9.529380 4.404729 4.389846 5.436074 6.059823 2.606135 2.062744 4.633103 4.231032 6.496231 6.938876 7.478854 6.352752 8.156029 4.372323 0.000000 13.134570 7.962560 0.993095 2.289439 4.151195 7.048914 5.099625 5.043473 6.441260 6.385654 2.783923 2.000718 8.460637 2.535122 9.291899 9.276636 10.687821 10.677881 11.306920 3.519499 4.586401 4.095849 5.834515 5.454799 6.178349 4.878914 5.447408 5.390187 4.782802 6.487510 7.197546 7.124881 6.399346 2.704881 3.031694 2.857121 3.550461 2.877301 8.975350 8.947913 0.000000 2.934416 15.030936 10.774683 10.923901 7.356554 4.648685 7.079506 6.352217 5.945526 5.047692 8.700489 9.523763 3.464237 9.981582 2.173677 3.915738 1.094113 3.437492 2.177161 11.696534 11.696667 12.705350 12.708777 13.639374 13.626261 8.019023 7.050648 6.290491 6.873383 6.362853 6.013578 4.390065 5.455338 9.335696 8.774349 9.072509 9.185215 10.624477 2.469233 5.007709 11.377710 0.000000 2.936729 12.837830 11.090455 10.178658 7.321428 4.658722 6.406847 7.145058 4.934816 5.881078 8.737755 9.716711 3.465142 9.668984 3.915559 2.176203 3.438286 1.094183 2.174663 10.525746 10.434789 11.252754 11.084064 11.855113 11.764188 6.846447 6.597587 7.341040 8.019229 5.004633 4.401949 6.060664 6.032367 8.913604 9.188241 9.689427 8.687508 10.462343 5.008562 2.470282 11.359018 4.341778 0.000000 12.144996 4.963145 4.887601 2.782875 5.029902 6.940891 5.690385 6.076636 6.117212 6.468561 4.952684 4.122242 8.018178 2.595648 9.057926 8.369610 10.226821 9.628568 10.476048 2.194347 1.093252 3.456373 2.166981 3.931454 3.420275 5.243224 6.703762 7.044958 5.963305 5.363706 6.889961 7.399537 5.773724 4.877278 5.993024 4.524075 2.392721 2.378127 9.113231 7.818500 4.706001 11.059784 10.052413 0.000000 13.887588 4.979188 4.669345 2.574552 5.763508 8.213650 5.909848 7.174648 7.023277 8.124961 4.913751 4.755817 9.481317 4.052326 10.685405 9.771680 11.945475 11.137348 12.140022 2.171535 3.441886 1.094056 3.923693 2.180717 3.429404 5.023032 6.417933 7.636833 7.359998 6.781489 7.408269 9.137052 7.996547 4.040575 5.607025 5.809648 4.543824 4.511896 10.744789 9.055276 3.775554 12.856764 11.495259 4.354017 0.000000 13.549444 2.925367 7.104724 4.662749 7.249215 8.874280 7.606183 8.395421 7.873529 8.636899 7.201551 6.504284 9.799318 4.976580 10.944775 9.855808 11.985060 11.005259 12.005074 3.440497 2.179656 3.923520 1.093781 3.446466 2.174517 6.944233 8.621041 9.348631 8.392021 6.988245 8.437347 9.607338 7.896814 6.893633 8.260142 6.999884 4.772942 4.744726 11.162048 9.135343 6.713012 12.885102 11.216722 2.494309 5.017471 0.000000 15.139740 2.928934 6.981169 4.562857 7.795565 9.916425 7.789733 9.240706 8.610557 9.954402 7.197658 6.945324 11.041543 5.888083 12.339256 11.081358 13.493628 12.355720 13.491628 3.442874 3.931968 2.177298 3.446203 1.093669 2.180089 6.797031 8.420412 9.823366 9.455570 8.138843 8.878792 11.018085 9.656109 6.352967 8.009001 7.912835 6.155716 6.117155 12.544980 10.222750 6.122816 14.469775 12.532944 5.025058 2.521759 4.346119 0.000000 0.2870982 0.0534179 0.0465994 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 15439 LenP2D= 46731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.37200000544 -1915.48289782829 -0.110897822849 -1915.73483538637 -0.251937558072 -1915.73768873485 -0.002853348486 -1915.74906720010 -0.011378465245 -1915.74952982233 -0.000462622233 -1915.74961196331 -0.000082140976 -1915.74962013925 -0.000008175946 -1915.74950734090 0.000112798351 -1915.74951341187 -0.000006070973 -1915.74951263576 0.000000776109 -1915.74951360469 -0.000000968927 -1915.74951361224 -0.000000007548 -1915.74951361302 -0.000000000780 -1915.74951361313 -0.000000000109 -1915.74951361307 0.000000000056 -1915.74951361 16 1.909098474318e+03 -9.034173803217e+03 2.944806059777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. -7.04717630e-01 3.82907838e-01 -5.47525139e-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 45 46 47 17 17 8 8 7 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 1 0.045257490 -0.016529421 -0.001197069 -0.029489249 -0.037596556 0.004601919 -0.019359358 0.024174009 -0.001656941 0.006045345 0.011456673 0.000138260 0.005489575 0.003888648 0.020589649 -0.008960900 -0.005721713 -0.013710887 -0.001916950 -0.006271947 -0.009589665 -0.003415097 -0.005383813 -0.011427938 0.003588560 0.002631862 0.011484436 0.005140001 0.006356515 0.008121118 0.002145325 -0.006530016 -0.009779179 0.006799881 -0.001618284 -0.005671904 -0.010597121 0.007443796 0.005850232 0.008457344 0.002328267 0.002108042 -0.004667791 0.004172676 -0.002000380 -0.006473620 -0.000765882 0.001180969 0.004123331 0.003098725 -0.003388538 0.001022494 -0.005685040 0.002115526 -0.021620731 0.008059576 0.000891526 -0.003941410 0.003466236 0.012514838 0.003240960 0.001996889 -0.003912642 0.000498728 -0.001094862 -0.002701683 -0.000209970 -0.004059861 -0.005366560 -0.004449963 -0.001267268 0.007177042 0.014763985 0.018875262 -0.002354664 0.002447976 0.002507248 -0.001465877 0.002115026 0.002338797 0.000931944 -0.000058672 -0.001517089 0.003189910 0.000438388 -0.002599388 0.001557496 0.000163026 0.001552335 -0.000793934 -0.004868395 0.007440124 -0.004144506 -0.008826257 -0.003459490 0.002828846 -0.000748550 -0.001016144 0.000942203 0.003238427 -0.000615222 -0.004765495 0.002890751 0.000428634 -0.003334661 0.000962144 -0.007534278 0.007385281 0.002634246 0.000755285 -0.003183364 0.001307315 0.001950390 -0.004048496 0.002864326 0.000622186 -0.001202899 0.001720291 -0.002502436 0.000716579 -0.002555596 -0.003896512 0.003221982 0.002024426 0.000998521 -0.001059343 0.000931980 -0.002139499 0.000873299 0.002733441 0.000893555 -0.004130285 0.001026208 0.002850914 0.002122515 -0.000610194 -0.001623483 -0.001049088 -0.001301165 -0.000858919 0.001392389 0.045257490 0.008339259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1915.77109115131 -1915.77114319724 -0.000052045933 -1915.77114242315 0.000000774097 -1915.77114369314 -0.000001269997 -1915.77114371059 -0.000000017448 -1915.77114373610 -0.000000025512 -1915.77114373662 -0.000000000514 -1915.77114373677 -0.000000000152 -1915.77114373667 0.000000000099 -1915.77114374 9 1.908231830991e+03 -8.991725476772e+03 2.923963580340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705478 -100.693276 -18.812125 -18.764921 -14.024477 -14.008071 -9.985145 -9.970814 -9.966378 -9.965910 -9.954173 -9.953891 -9.941774 -9.940185 -9.936345 -9.935758 -9.932122 -9.931604 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0.878174 0.898111 0.908825 0.920592 0.929682 0.930995 0.943590 0.947757 0.957212 0.964282 0.971531 0.989510 0.997223 1.004095 1.023418 1.026734 1.034838 1.040816 1.048405 1.063632 1.073310 1.097588 1.100069 1.115456 1.122701 1.132474 1.136644 1.150558 1.159797 1.182154 1.192853 1.228355 1.246477 1.262214 1.268597 1.291116 1.297905 1.330199 1.345143 1.372915 1.447204 1.453413 1.504353 1.553391 1.573753 1.717760 1.792826 5.872369 5.884498 5.903149 5.907091 5.915349 5.919150 8.799379 8.814092 22.247439 22.280436 22.469091 22.491022 22.505406 22.533261 22.550234 22.561049 22.566127 22.579865 22.602553 22.615185 22.626657 22.644280 22.663333 22.668624 22.693634 22.752034 22.770499 31.523069 31.559794 41.509778 41.550158 217.700620 217.715511 137.016909 137.016921 29.116216 29.118426 22.047305 22.049278 15.957172 15.956663 15.957861 15.958499 15.956393 15.957362 15.957412 15.957424 15.957263 15.957385 15.954913 15.955268 15.957185 15.954888 15.954728 15.954968 15.954847 15.954872 15.954830 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2.921784 2.850338 2.929773 3.075198 2.944678 2.879401 3.008921 2.645240 2.872235 3.107299 2.751430 2.749299 2.728910 2.866849 2.687012 2.767190 2.945365 2.748456 2.772513 2.776794 2.831013 2.771318 2.748925 3.145771 3.041749 3.011172 3.187122 3.982959 3.983590 4.831834 5.415177 16.519416 16.519926 16.516526 16.579325 16.516138 16.581005 34.857918 34.858970 57.407874 57.408723 57.409057 57.405570 57.405611 57.408956 57.407825 57.410808 57.407678 57.398082 57.392926 57.381425 57.392837 57.381641 57.390647 57.395441 57.396877 57.382633 57.382272 80.072944 80.070096 105.848669 105.841425 561.913511 561.916493 1.908231830991D+03 PT39145.400S 2018-02-27T14:12:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O N 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 H -0.029746 -0.015582 -0.434488 -0.298294 -0.102468 -0.172888 -0.384790 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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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22403 0.97447 1.01055 1.08561 0.92863 1.78513 1.79991 1.80261 0.22876 0.22770 0.22787 0.69822 0.88533 0.91564 0.63673 0.91820 0.98378 0.74383 1.22403 0.97454 1.01048 1.08715 0.92876 1.79636 1.78804 1.80317 0.22815 0.22860 0.22739 0.83834 0.73449 0.92741 0.85578 0.69090 0.97410 1.13236 0.85946 0.94595 0.91685 1.07012 1.13276 1.23309 0.30547 0.41544 0.43201 1.13229 0.85942 0.93752 0.91283 1.16686 1.11292 1.15869 0.34401 0.33563 0.35233 1.15938 0.83092 0.82762 0.75352 0.92762 1.03626 1.05146 0.09736 0.19501 0.22472 1.15916 0.83109 0.81166 0.74467 0.93969 1.07230 1.06183 0.08007 0.24030 0.23512 1.17433 0.81414 0.73117 0.64021 0.90494 0.88201 0.84625 0.13321 0.12099 0.13153 1.17432 0.81415 0.73192 0.62764 0.84715 0.87377 0.91513 0.07152 0.12921 0.17267 1.17429 0.81418 0.73046 0.64388 0.85196 0.88522 0.90664 0.08059 0.14716 0.16341 1.17430 0.81416 0.73156 0.64082 0.91445 0.87601 0.85025 0.11564 0.13258 0.13460 1.17434 0.81416 0.73341 0.63646 0.82516 0.91293 0.89718 0.07375 0.17670 0.13366 1.17446 0.81393 0.74355 0.56496 0.81256 0.80952 0.91936 0.05010 0.08687 0.15892 1.17441 0.81411 0.76671 0.30261 0.84390 0.89823 0.82590 -0.07765 -0.15456 0.12050 1.17441 0.81411 0.74776 0.62687 0.87045 0.92227 0.79620 0.14642 0.13443 0.08995 1.17433 0.81413 0.74781 0.52943 0.89287 0.90841 0.82842 0.05806 0.17905 0.23299 1.17432 0.81413 0.74669 0.53816 0.91934 0.88364 0.82995 0.07880 0.11080 0.26445 1.17439 0.81408 0.75305 0.52518 0.92515 0.88716 0.80212 0.10498 0.02404 0.21142 1.17438 0.81406 0.75191 0.53456 0.89697 0.92031 0.79772 -0.02349 0.16311 0.19215 1.17446 0.81404 0.74524 0.64776 0.76693 0.90527 0.87197 -0.02283 0.01432 0.20154 1.17446 0.81407 0.77727 0.28172 0.81882 0.78006 0.93437 0.06015 0.02876 -0.06622 1.17432 0.81417 0.74882 0.52043 0.85899 0.87703 0.90089 0.20621 0.06003 0.16316 1.17435 0.81413 0.75047 0.54585 0.83350 0.89295 0.90082 0.15409 0.14122 0.16546 1.17438 0.81407 0.75217 0.53718 0.82199 0.88905 0.90262 0.09838 0.12516 0.08763 1.17439 0.81412 0.75525 0.51290 0.84252 0.86920 0.90132 0.19168 0.02511 0.09842 1.17447 0.81403 0.74756 0.64756 0.82806 0.78099 0.93146 0.13262 0.03186 0.03183 0.51525 0.26550 0.50990 0.29685 0.50933 0.29304 0.51639 0.27647 0.51054 0.27936 0.51498 0.26777 0.51742 0.27504 0.51067 0.27505 0.51298 0.26865 0.51107 0.26370 0.51812 0.25928 0.50811 0.25494 0.51286 0.25288 0.51706 0.26036 0.51781 0.24424 0.48125 0.16630 0.51239 0.23837 0.51243 0.23884 0.51518 0.22728 0.51122 0.23559 0.51139 0.23403 0.51126 0.23107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O N 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 H -0.077000 -0.061515 -0.443503 -0.312501 -0.103875 -0.175896 -0.378785 -0.357494 -0.397807 -0.384369 -0.377748 -0.134238 0.485842 -0.322855 -0.365502 -0.360278 -0.221572 -0.221678 -0.118679 0.396544 -0.324051 -0.372835 -0.202617 -0.184909 -0.120444 0.219246 0.193248 0.197630 0.207142 0.210102 0.217251 0.207546 0.214284 0.218373 0.225238 0.222598 0.236950 0.234256 0.222577 0.237947 0.352448 0.249233 0.248727 0.257535 0.253184 0.254582 0.257670 0.00000 -6.62703268e-01 6.30327620e-01 2.09790535e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6844 1.6021 0.0533 2.3253 -212.6464 -174.4151 -153.4285 6.4443 -4.1358 -2.0881 -32.4830 5.7482 26.7348 6.4443 -4.1358 -2.0881 -198.7279 61.1058 14.5414 95.5758 161.2460 35.2631 -44.5944 28.4527 5.8055 -41.1459 -26169.3301 -4494.8642 -715.1221 -601.0215 -18.0092 -759.2195 90.9346 301.8872 54.9645 -4904.3440 -3799.8271 -775.3433 -87.6239 103.5970 -199.9587 0 -1915.7711437 4.76E-9 2.571E-5 -24.1503437,4.2736381,19.8767056,4.7912124,-3.0748643,-1.552462 C01 [X(C19H22Cl2N2O2)] -0.6627033 0.6303276 0.0209791 @ -0.000025066 0.000004674 0.000007355 0.000014462 0.000033172 0.000002306 0.000013039 -0.000028832 -0.000021773 -0.000013424 0.000007825 -0.000013736 -0.000071296 0.000004858 0.000030556 0.000048368 -0.000047193 0.000026896 -0.000012752 0.000027048 -0.000000861 0.000055007 0.000006053 0.000023836 0.000017199 0.000034410 0.000044461 -0.000031742 0.000042686 -0.000055999 0.000077708 -0.000087875 -0.000042053 0.000000405 0.000059828 0.000012566 0.000027029 -0.000082761 -0.000046622 0.000017065 -0.000036939 0.000000040 0.000040393 -0.000015763 0.000011210 -0.000036777 0.000049147 0.000003323 -0.000043773 0.000027241 0.000002108 0.000019647 0.000027882 -0.000014522 0.000040354 -0.000050610 0.000013034 0.000022355 0.000018962 -0.000006887 -0.000001502 -0.000011738 -0.000009365 -0.000031472 -0.000000110 0.000026208 0.000006654 0.000003993 0.000003097 0.000022942 0.000014367 -0.000014354 -0.000029209 -0.000048468 0.000004898 -0.000013818 0.000010490 -0.000008103 -0.000013874 0.000001402 0.000007614 -0.000004940 0.000014173 -0.000004136 0.000003638 -0.000025810 -0.000006725 0.000003803 -0.000007588 -0.000005441 -0.000030586 -0.000006044 -0.000004137 -0.000045103 0.000014157 -0.000003048 0.000013216 -0.000015888 0.000000288 -0.000001736 0.000003037 -0.000009528 0.000018189 0.000041146 0.000027481 -0.000025580 -0.000004219 -0.000020792 0.000008632 0.000012774 -0.000003989 -0.000004830 -0.000001244 -0.000009023 -0.000011611 0.000006130 0.000006668 0.000007204 -0.000003048 0.000010650 -0.000014993 0.000010614 0.000028880 0.000005955 -0.000004927 -0.000002127 -0.000000062 -0.000011200 0.000001490 -0.000009747 0.000005828 0.000004019 0.000005667 0.000014596 -0.000004639 -0.000007892 -0.000008634 0.000003628 -0.000007147 0.000002394 0.000005247 359.12149999999974 AuxInfo=1/0/N:17,18,23,24,15,16,21,22,7,8,9,10,11,14,19,25,13,12,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:47ClClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s3s11;s6;s4s12;s13;s13;s15;s16;s1s17s18;s4;s20;s20;s21;s22;s2s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s3;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000269701 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12149999999974 0 1 AuxInfo=1/0/N:17,18,23,24,15,16,21,22,7,8,9,10,11,14,19,25,13,12,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:47ClClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s3s11;s6;s4s12;s13;s13;s15;s16;s1s17s18;s4;s20;s20;s21;s22;s2s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s3;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5241.inp" -scrdir="/scratch/" chk=000269701-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 000269701 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 35 35 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000290 0.000063 0.085514 0.025095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.304981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2243.7589160379 310 712 310 100 100 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:17,18,23,24,15,16,21,22,7,8,9,10,11,14,19,25,13,12,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:47ClClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s3s11;s6;s4s12;s13;s13;s15;s16;s1s17s18;s4;s20;s20;s21;s22;s2s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s3;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.447028 0.000000 12.685441 8.637009 0.000000 12.269220 6.029904 2.786347 0.000000 8.986500 9.061563 3.787513 3.748085 0.000000 6.092245 10.795927 6.630080 6.392121 2.898357 0.000000 8.338765 9.128501 4.939948 4.403595 1.481956 2.486809 0.000000 8.349633 10.407781 4.434784 5.024270 1.482726 2.491099 2.420907 0.000000 6.943144 9.559312 6.218290 5.472496 2.489016 1.476473 1.539625 2.892533 0.000000 6.963306 10.796061 5.806913 5.979535 2.477812 1.482042 2.882083 1.536818 2.466250 0.000000 10.419607 8.796985 2.482876 2.972042 1.483134 4.329926 2.486712 2.476974 3.835201 3.819372 0.000000 11.338689 8.320128 1.468749 2.396886 2.507423 5.311326 3.779315 3.252397 4.905534 4.491862 1.549705 0.000000 4.676301 11.741347 8.030374 7.719549 4.310975 1.416677 3.784691 3.788680 2.499298 2.508871 5.746445 6.696365 0.000000 11.520347 6.923143 2.471309 1.480364 3.076662 5.661884 4.118869 4.090802 5.018895 4.980598 2.558376 1.532830 6.975717 0.000000 4.116352 13.023409 8.744381 8.777691 5.214909 2.477332 4.923413 4.327428 3.819320 3.001821 6.590828 7.462381 1.430067 7.894242 0.000000 4.119122 11.627230 8.961314 8.256149 5.184562 2.485393 4.372125 4.972195 2.895962 3.757332 6.616059 7.598631 1.429174 7.669990 2.441842 0.000000 2.803738 14.051623 10.148638 10.096047 6.589063 3.769524 6.194560 5.735137 4.972706 4.382728 7.980470 8.853821 2.475938 9.226089 1.408017 2.821636 0.000000 2.803913 12.771995 10.340025 9.649693 6.568005 3.777070 5.766646 6.239682 4.305190 4.935888 8.003869 8.973276 2.477187 9.039959 2.821406 1.411310 2.446471 0.000000 1.828331 13.927528 10.863419 10.476688 7.158332 4.264020 6.537328 6.547522 5.156379 5.175814 8.592125 9.519785 2.847973 9.728445 2.432719 2.432874 1.408312 1.405061 0.000000 12.794062 4.630024 4.100080 1.403066 4.818331 7.183241 5.264444 6.145656 6.125337 6.897602 4.273691 3.725000 8.415287 2.475887 9.563790 8.763206 10.813386 10.116028 11.052380 0.000000 12.684140 4.115215 4.983487 2.491539 5.346354 7.393582 5.840199 6.558403 6.403607 7.061600 5.100044 4.399592 8.509594 2.903454 9.637663 8.782988 10.817455 10.068527 11.003277 1.416803 0.000000 13.666703 4.109264 4.887156 2.386390 5.768717 8.111775 5.979341 7.176631 6.922747 7.986249 5.101152 4.769154 9.333901 3.748004 10.551227 9.576661 11.783140 10.921704 11.941013 1.417320 2.457701 0.000000 13.463188 2.796182 6.317824 3.760795 6.634421 8.482955 6.966744 7.874713 7.409938 8.270012 6.442303 5.805120 9.505460 4.317142 10.687452 9.614716 11.793507 10.835783 11.852677 2.446846 1.414262 2.829763 0.000000 14.389847 2.798560 6.239200 3.690769 6.976038 9.112549 7.080742 8.392983 7.860161 9.068986 6.439847 6.087045 10.246920 4.923073 11.514681 10.342164 12.681830 11.630266 12.725081 2.448698 2.838322 1.408360 2.457592 0.000000 14.281268 1.825250 6.833534 4.205088 7.333137 9.264280 7.502478 8.682658 8.064061 9.178326 6.997211 6.502664 10.310689 5.131352 11.562148 10.346575 12.672233 11.577574 12.670554 2.804775 2.435022 2.429647 1.405603 1.410770 0.000000 9.038138 8.219636 4.933635 3.862919 2.116293 3.427330 1.105125 3.379348 2.164026 3.875573 2.680616 3.869538 4.626153 3.923836 5.871603 4.964623 7.080955 6.349245 7.273265 4.551368 5.210581 5.103104 6.236624 6.144534 6.631521 0.000000 8.380158 9.988376 5.278834 5.116040 2.159692 2.792621 1.118943 2.711372 2.173074 3.306247 2.831642 4.318729 3.976505 4.928232 4.980088 4.615314 6.220834 5.931551 6.613781 6.071109 6.791619 6.652018 7.923201 7.800472 8.357683 1.800689 0.000000 8.390890 11.209784 4.788183 5.675854 2.154928 2.793311 2.703122 1.119073 3.304639 2.179037 2.818213 3.844939 3.978448 4.901427 4.366855 5.205871 5.744829 6.407842 6.623389 6.874507 7.438845 7.781725 8.759432 9.048521 9.467480 3.714127 2.510227 0.000000 9.053835 10.550961 4.018158 5.021274 2.124548 3.433884 3.384036 1.105211 3.892815 2.163401 2.670766 2.928706 4.631776 3.884338 4.985139 5.867218 6.368923 7.085605 7.287873 6.193372 6.543404 7.321974 7.909060 8.560768 8.799853 4.219283 3.723234 1.797803 0.000000 7.170569 8.791592 6.308080 5.189178 2.801549 2.148588 2.177710 3.382613 1.115025 2.830686 4.125904 4.917553 2.962649 4.701717 4.297036 3.124955 5.367109 4.486889 5.434132 5.641747 5.705591 6.514066 6.625219 7.330796 7.365494 2.440800 3.090538 4.059586 4.204813 0.000000 6.633073 9.882346 7.062294 6.176648 3.421780 2.113650 2.151514 3.850054 1.103637 3.405349 4.628746 5.822660 2.658583 5.914904 4.030182 2.605407 4.987430 3.924586 4.933822 6.735653 7.063334 7.366308 7.956773 8.224295 8.481099 2.503126 2.418847 4.049949 4.902948 1.797784 0.000000 6.659297 11.845416 6.449029 6.934220 3.421401 2.128091 3.859920 2.160490 3.412043 1.100572 4.624586 5.229049 2.672285 5.855566 2.591487 4.064668 3.925309 5.026548 4.960108 7.903854 8.050017 9.018378 9.275854 10.124111 10.222783 4.903498 4.086029 2.463375 2.494255 3.837246 4.219095 0.000000 7.205232 10.225441 5.833333 5.743585 2.757979 2.138567 3.333253 2.167854 2.797994 1.114197 4.080580 4.431237 2.971059 4.626164 3.517341 4.010480 4.778443 5.159072 5.464904 6.522665 6.478455 7.712728 7.640347 8.708591 8.659703 4.139338 4.028216 3.092078 2.451085 2.708004 3.815460 1.789478 0.000000 10.828075 8.166235 2.804619 2.567713 2.117334 4.805392 2.533464 3.379535 3.998080 4.583091 1.105761 2.169073 6.195963 2.737679 7.189393 6.879041 8.540429 8.282371 9.011356 3.768072 4.790441 4.351293 6.034022 5.688597 6.393556 2.280078 2.840597 3.637302 3.735021 4.252479 4.606716 5.476611 4.831336 0.000000 10.673428 9.781137 2.602074 3.865269 2.171276 4.681650 3.037068 2.624071 4.410243 4.125423 1.113921 2.167446 6.063976 3.492741 6.748745 7.049361 8.141181 8.393951 8.863156 5.222325 6.129237 5.942305 7.475965 7.319776 7.974244 3.401521 2.986073 2.542672 2.739543 4.906221 5.129775 4.735752 4.599900 1.789346 0.000000 11.069628 9.069922 2.050395 3.356229 2.721717 5.201119 4.171899 2.962914 5.090157 4.124590 2.186159 1.104772 6.521242 2.153569 7.110917 7.552544 8.493742 8.872077 9.276516 4.581719 5.019736 5.739117 6.430847 7.003741 7.279265 4.500212 4.706732 3.630981 2.297983 5.102682 6.100405 4.696678 4.000783 3.084585 2.561526 0.000000 10.583200 6.910787 3.424570 2.134973 2.683949 4.893027 3.597908 3.713244 4.222576 4.306921 2.738637 2.174243 6.131336 1.106790 7.105371 6.741859 8.389463 8.089238 8.814673 2.795554 2.890940 4.113533 4.243105 5.152619 5.185684 3.446284 4.563581 4.655980 3.666143 3.753178 5.141627 5.250066 3.825363 2.962079 3.792711 2.555023 0.000000 12.226701 6.873554 2.753360 2.121681 4.035117 6.500787 5.167639 4.850887 5.966238 5.673339 3.519663 2.185505 7.766891 1.107047 8.603569 8.488865 9.917426 9.824062 10.460399 2.764699 2.862744 4.078826 4.211219 5.114856 5.148961 5.011569 5.987491 5.703943 4.438393 5.563789 6.904031 6.459945 5.186851 3.782861 4.333071 2.456186 1.824576 0.000000 4.953221 13.325221 8.340167 8.707618 5.067262 2.729099 5.034051 3.932277 4.195798 2.753509 6.338088 7.135207 2.198325 7.730270 1.093804 3.445383 2.149786 3.914417 3.411056 9.610346 9.734516 10.648453 10.874435 11.696024 11.783550 6.072844 5.028604 3.876492 4.431943 4.738377 4.589067 1.993784 3.384870 7.063234 6.367773 6.669151 7.043450 8.387194 0.000000 4.954849 10.746099 8.741971 7.733095 5.013122 2.745787 4.035364 5.119827 2.557619 4.081245 6.390823 7.383156 2.198310 7.301015 3.445435 1.092900 3.913646 2.151285 3.409302 8.116891 8.136302 8.840431 8.877397 9.524679 9.529379 4.404729 4.389846 5.436074 6.059822 2.606135 2.062744 4.633103 4.231032 6.496231 6.938876 7.478853 6.352751 8.156028 4.372323 0.000000 13.134570 7.962560 0.993095 2.289439 4.151195 7.048914 5.099625 5.043474 6.441260 6.385654 2.783923 2.000719 8.460638 2.535122 9.291900 9.276637 10.687821 10.677881 11.306920 3.519499 4.586400 4.095849 5.834514 5.454799 6.178348 4.878914 5.447408 5.390187 4.782802 6.487510 7.197546 7.124881 6.399346 2.704881 3.031694 2.857121 3.550461 2.877300 8.975350 8.947913 0.000000 2.934415 15.030936 10.774683 10.923901 7.356554 4.648685 7.079506 6.352216 5.945526 5.047692 8.700489 9.523763 3.464236 9.981582 2.173676 3.915737 1.094114 3.437491 2.177160 11.696534 11.696667 12.705350 12.708776 13.639374 13.626261 8.019023 7.050648 6.290492 6.873384 6.362853 6.013577 4.390065 5.455338 9.335697 8.774349 9.072509 9.185215 10.624477 2.469233 5.007709 11.377710 0.000000 2.936729 12.837830 11.090455 10.178658 7.321427 4.658721 6.406847 7.145058 4.934815 5.881077 8.737754 9.716710 3.465141 9.668984 3.915558 2.176203 3.438286 1.094184 2.174663 10.525745 10.434788 11.252753 11.084064 11.855113 11.764188 6.846447 6.597587 7.341040 8.019229 5.004633 4.401949 6.060664 6.032367 8.913603 9.188241 9.689426 8.687508 10.462343 5.008563 2.470282 11.359018 4.341778 0.000000 12.144995 4.963145 4.887601 2.782875 5.029902 6.940891 5.690385 6.076637 6.117212 6.468561 4.952684 4.122242 8.018178 2.595647 9.057925 8.369610 10.226820 9.628567 10.476047 2.194347 1.093252 3.456374 2.166981 3.931454 3.420275 5.243223 6.703762 7.044958 5.963304 5.363705 6.889960 7.399537 5.773724 4.877277 5.993024 4.524074 2.392721 2.378128 9.113230 7.818499 4.706000 11.059783 10.052413 0.000000 13.887588 4.979187 4.669345 2.574553 5.763508 8.213651 5.909848 7.174649 7.023278 8.124962 4.913751 4.755817 9.481317 4.052326 10.685406 9.771680 11.945475 11.137348 12.140023 2.171536 3.441887 1.094056 3.923694 2.180717 3.429404 5.023033 6.417934 7.636834 7.359998 6.781489 7.408269 9.137053 7.996547 4.040575 5.607026 5.809648 4.543824 4.511897 10.744790 9.055276 3.775554 12.856765 11.495259 4.354017 0.000000 13.549444 2.925367 7.104724 4.662749 7.249215 8.874280 7.606183 8.395422 7.873528 8.636900 7.201551 6.504284 9.799318 4.976579 10.944774 9.855808 11.985059 11.005259 12.005073 3.440497 2.179656 3.923520 1.093781 3.446466 2.174518 6.944233 8.621041 9.348631 8.392021 6.988244 8.437347 9.607338 7.896814 6.893632 8.260142 6.999884 4.772942 4.744726 11.162048 9.135342 6.713012 12.885101 11.216721 2.494309 5.017471 0.000000 15.139740 2.928934 6.981170 4.562857 7.795565 9.916426 7.789733 9.240707 8.610558 9.954402 7.197658 6.945324 11.041544 5.888083 12.339256 11.081358 13.493627 12.355720 13.491628 3.442874 3.931968 2.177298 3.446203 1.093669 2.180089 6.797031 8.420412 9.823366 9.455569 8.138842 8.878792 11.018085 9.656109 6.352967 8.009001 7.912835 6.155716 6.117155 12.544981 10.222750 6.122816 14.469775 12.532943 5.025058 2.521759 4.346119 0.000000 C19H22Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:17,18,23,24,15,16,21,22,7,8,9,10,11,14,19,25,13,12,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:47ClClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s3s11;s6;s4s12;s13;s13;s15;s16;s1s17s18;s4;s20;s20;s21;s22;s2s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s3;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2870982 0.0534179 0.0465994 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= 20503 NPrTT= 102064 LenC2= 15439 LenP2D= 46731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.41651822167 -1915.51343949311 -0.096921271439 -1915.75521752576 -0.241778032651 -1915.75887267465 -0.003655148893 -1915.77054893762 -0.011676262973 -1915.77096763365 -0.000418696025 -1915.77103616303 -0.000068529387 -1915.77105151207 -0.000015349040 -1915.77110695076 -0.000055438690 -1915.77111364598 -0.000006695218 -1915.77111256334 0.000001082644 -1915.77111394772 -0.000001384378 -1915.77111396023 -0.000000012514 -1915.77111396312 -0.000000002888 -1915.77111396328 -0.000000000166 -1915.77111396331 -0.000000000025 -1915.77111396 16 1.908232102132e+03 -8.991725860582e+03 2.923963728449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 630000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.86D+02 1.26D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.25D+02 2.01D+00. 141 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 8.22D-01 1.44D-01. 141 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.14D-03 3.88D-03. 97 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.75D-07 4.18D-05. 9 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.70D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.60D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.775 4.119 250.619 -27.648 -5.774 170.996 496.062 23.779 457.433 -67.635 -9.849 323.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6384.900S 2018-02-27T14:39:00.000+01:00 -100.70548 -100.69328 -18.81213 -18.76493 -14.02446 -14.00805 -9.98515 -9.97081 -9.96638 -9.96590 -9.95418 -9.95390 -9.94176 -9.94018 -9.93633 -9.93576 -9.93212 -9.93160 -9.93037 -9.92893 -9.92627 -9.91681 -9.91642 -9.91158 -9.91046 -9.18448 -9.17229 -7.01027 -6.99799 -6.99643 -6.99622 -6.98426 -6.98413 -0.98811 -0.93441 -0.88472 -0.84807 -0.81539 -0.79803 -0.76762 -0.75100 -0.72087 -0.71396 -0.70296 -0.68755 -0.68557 -0.66565 -0.64082 -0.60892 -0.60409 -0.57995 -0.56312 -0.55409 -0.54548 -0.53591 -0.51051 -0.50280 -0.49053 -0.46486 -0.44948 -0.44748 -0.44200 -0.43845 -0.43363 -0.43172 -0.42688 -0.41727 -0.41239 -0.40445 -0.40010 -0.39938 -0.39227 -0.38809 -0.38435 -0.36947 -0.36218 -0.35411 -0.34877 -0.34640 -0.34259 -0.33707 -0.33566 -0.32720 -0.32508 -0.31987 -0.31835 -0.30635 -0.30386 -0.29103 -0.28300 -0.27201 -0.26991 -0.26035 -0.24949 -0.23961 -0.23417 -0.23030 -0.20705 -0.18480 -0.17123 -0.06054 -0.04608 -0.04489 -0.03019 -0.01842 -0.00658 0.01627 0.05047 0.06596 0.07586 0.08049 0.08272 0.08483 0.08701 0.09211 0.09427 0.09506 0.09920 0.11319 0.11987 0.12542 0.12704 0.13148 0.13498 0.13702 0.13959 0.14316 0.14651 0.15052 0.15548 0.15919 0.16043 0.16626 0.17125 0.17606 0.18388 0.18912 0.19339 0.19474 0.20184 0.20541 0.20803 0.21013 0.22077 0.22998 0.23579 0.24582 0.25380 0.25866 0.26906 0.27304 0.28221 0.28534 0.29194 0.29354 0.29731 0.30542 0.30715 0.31478 0.31845 0.32661 0.32969 0.33575 0.33906 0.33997 0.34590 0.34733 0.35273 0.35904 0.36266 0.37066 0.37321 0.37656 0.38153 0.38402 0.38674 0.38867 0.39424 0.39554 0.40383 0.40427 0.41195 0.41730 0.41895 0.42384 0.43028 0.43159 0.43330 0.45057 0.45443 0.46024 0.46706 0.47094 0.47852 0.48334 0.49226 0.50525 0.51067 0.52039 0.52937 0.56236 0.57744 0.59632 0.59977 0.60789 0.61029 0.61656 0.61772 0.62517 0.63064 0.64096 0.65983 0.67286 0.68395 0.69285 0.69650 0.69741 0.71931 0.73386 0.75114 0.77096 0.77807 0.78999 0.80166 0.80769 0.82352 0.83356 0.85368 0.86588 0.87055 0.87817 0.89814 0.90883 0.92059 0.92969 0.93101 0.94360 0.94776 0.95720 0.96429 0.97154 0.98951 0.99723 1.00409 1.02341 1.02675 1.03486 1.04081 1.04839 1.06364 1.07330 1.09759 1.10006 1.11546 1.12271 1.13246 1.13664 1.15056 1.15979 1.18216 1.19285 1.22836 1.24647 1.26219 1.26859 1.29110 1.29791 1.33019 1.34514 1.37290 1.44721 1.45341 1.50437 1.55339 1.57375 1.71777 1.79282 5.87240 5.88450 5.90315 5.90710 5.91543 5.91915 8.79939 8.81410 22.24744 22.28043 22.46910 22.49102 22.50541 22.53326 22.55023 22.56106 22.56613 22.57987 22.60255 22.61519 22.62665 22.64429 22.66334 22.66862 22.69363 22.75203 22.77050 31.52309 31.55981 41.50977 41.55016 217.70062 217.71551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O N 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 H -0.077007 -0.061521 -0.443485 -0.312411 -0.103753 -0.175636 -0.378910 -0.357477 -0.397960 -0.384443 -0.377637 -0.134304 0.485786 -0.322879 -0.365386 -0.360372 -0.221615 -0.221671 -0.118677 0.396346 -0.323947 -0.372890 -0.202635 -0.184863 -0.120427 0.219288 0.193230 0.197592 0.207129 0.210107 0.217286 0.207513 0.214265 0.218361 0.225214 0.222613 0.236960 0.234254 0.222570 0.237959 0.352447 0.249259 0.248737 0.257542 0.253200 0.254592 0.257657 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 Cl O O N N C C C C C C C C C C C C C C C C C C C -0.077007 -0.061521 -0.091038 -0.312411 -0.103753 -0.175636 0.033608 0.047244 0.029433 0.037334 0.065938 0.088309 0.485786 0.148335 -0.142816 -0.122414 0.027644 0.027066 -0.118677 0.396346 -0.066405 -0.119691 0.051957 0.072794 -0.120427 0.00000 -6.12278752e-01 6.79207437e-01 1.58981460e-02 3.30775160e+02 4.11877867e+00 2.50618738e+02 -2.76484395e+01 -5.77371813e+00 1.70996304e+02 -2.4749 -0.0020 -0.0010 0.0006 2.6118 8.9663 11.1006 19.2991 26.4374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3093 19.2431 26.3956 32.7561 44.1684 57.2816 70.6531 81.9058 96.5769 114.1333 149.3152 150.3096 163.9841 205.0348 212.8536 233.4252 259.8746 271.2231 282.7093 315.9555 326.6684 333.0700 349.5922 351.7196 386.8109 411.2779 414.3014 425.4258 432.9861 438.3366 459.6486 466.6852 477.5115 498.3064 508.7295 539.2964 579.8017 624.4890 626.1553 643.3713 672.0208 694.1458 695.2322 731.5180 777.2132 797.6290 803.7619 805.1572 808.4822 823.1640 843.0706 845.4505 912.6560 919.8570 925.8504 930.6869 942.1804 944.7068 950.0816 952.4168 982.9799 990.9219 999.6678 1007.3161 1051.3595 1063.1632 1072.3476 1072.7433 1081.4458 1095.0612 1107.2062 1110.5774 1119.7656 1141.6326 1146.0527 1172.9313 1175.2964 1196.9405 1204.9336 1217.5947 1224.1033 1232.1380 1243.1929 1252.5354 1289.8020 1290.9435 1300.6769 1302.6406 1324.7483 1342.3436 1344.5112 1352.0118 1358.1442 1366.7522 1370.5728 1373.2213 1380.1131 1383.6179 1391.9230 1405.4761 1413.3485 1454.0707 1455.6623 1457.4047 1461.6519 1467.1492 1476.0291 1479.3165 1491.5643 1572.1361 1586.8686 1605.0808 1610.1398 2866.8350 2872.9952 2909.2014 2920.6433 2926.2410 2982.3810 3035.5488 3038.2045 3042.8255 3052.7978 3055.1214 3056.9054 3090.4720 3148.7736 3153.6390 3157.5224 3158.4417 3169.8520 3175.7698 3176.1132 3179.6022 3534.9666 11.2915 5.4209 3.7631 4.9749 6.4903 3.1907 6.8347 5.3773 6.1436 5.4124 6.6783 6.3536 5.0231 4.5303 4.3324 2.5576 3.7066 4.2150 2.9300 6.0343 4.1399 5.2864 2.9542 6.0631 2.1207 2.9752 2.9122 1.6150 2.0516 3.2273 4.0619 3.9981 2.7454 2.7300 2.7656 4.2475 3.8298 7.0421 6.9556 2.6020 5.0388 3.5691 3.1432 4.8424 3.0035 1.4309 1.5057 2.7794 1.7802 1.5513 2.8002 1.6700 2.6772 2.5138 1.4319 1.4642 1.3684 2.3512 2.7680 1.4297 4.0217 3.8401 2.1249 2.4751 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