Gaussian 09 GINC-KIMIK2070 CBGUSER 000211554 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.7072999999997 0 1 AuxInfo=1/0/N:27,23,24,26,28,19,20,22,25,7,10,8,9,11,12,16,17,18,14,21,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s1s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19212.inp" -scrdir="/scratch/" chk=000211554.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 000211554 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 21 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 42 24 43 25 26 44 27 45 27 46 28 47 28 48 49 50 1.7252 1.4422 1.4426 1.2162 1.496 1.4996 1.4991 1.3418 1.4988 1.4473 1.3319 1.5446 1.1101 1.1144 1.5372 1.1116 1.1108 1.5373 1.1119 1.1111 1.1157 1.113 1.1043 1.1038 1.1038 1.1043 1.4752 1.3627 1.4748 1.4469 1.4777 1.0934 1.4051 1.4062 1.404 1.4036 1.3966 1.0922 1.3967 1.089 1.3954 1.3979 1.0913 1.3986 1.0892 1.3986 1.0888 1.3986 1.0902 1.3989 1.0899 1.0884 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 A91 A92 11 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 17 17 23 17 17 24 1 1 18 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 23 42 42 24 43 43 18 25 25 26 44 44 27 45 45 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 112.3078 111.3215 111.569 110.1358 115.1313 125.0935 119.7432 118.7958 105.8236 113.6492 111.6482 110.624 108.9664 106.119 108.4228 112.9502 108.4517 109.6978 109.9847 107.3073 108.4351 108.3186 112.997 109.7808 109.8071 107.4635 110.1173 108.0751 109.9703 110.0412 111.0371 107.519 110.5146 108.9844 102.4349 111.7768 112.2541 110.4564 110.6565 102.4115 108.9572 112.2189 111.7315 110.45 117.4991 128.3089 114.1877 119.9199 117.9794 122.1001 122.2799 117.4083 120.3114 119.7015 121.7261 118.5713 120.6518 119.7769 119.5706 120.6713 120.8361 118.4925 120.0335 119.9068 120.049 120.0347 120.2098 119.7512 119.3619 118.8075 121.83 120.1883 119.4928 120.3179 120.2599 119.7225 120.0169 120.229 119.8018 119.9689 118.8792 120.4338 120.6866 120.3955 119.7024 119.9019 119.8645 120.0675 120.0671 120.2121 119.7193 120.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 D128 D129 D130 D131 D132 D133 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 42 42 17 17 43 43 1 1 18 18 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 23 42 23 42 24 43 24 43 1 25 1 25 26 44 26 44 27 45 27 45 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 50 58.6512 -64.5528 178.425 -58.5356 -178.3218 64.6865 101.5075 -20.0789 -140.072 -135.0118 103.4018 -16.5913 -176.5774 61.6294 -57.178 59.1291 -62.6642 178.5285 176.9049 57.8182 -61.1238 -58.9445 -178.0312 63.0268 -179.3188 -1.3941 104.9283 -134.843 -17.7457 -73.1161 47.1126 164.2099 179.9619 0.6548 -2.2021 178.4909 0.716 -179.511 -174.6109 66.3546 -52.5665 -51.0963 -170.1308 70.9481 65.2003 -53.8342 -172.7553 -57.9524 63.6158 -171.6259 65.8128 -172.619 -47.8607 -176.3844 -54.8161 69.9421 57.6534 171.364 -63.9484 175.8149 -70.4745 54.2132 -66.2481 47.4625 172.1502 -178.4438 1.8417 0.7728 -178.9417 -1.3945 178.2061 178.3079 -2.0915 -40.3827 139.9353 139.9093 -39.7727 0.6763 -178.9369 -179.0903 1.2965 -123.8113 56.1007 55.9664 -124.1216 -178.7029 2.4807 0.9798 -177.8366 178.843 -1.9171 -0.8425 178.3975 0.751 -179.5558 -179.163 0.5302 179.5406 -0.826 -0.5455 179.0879 -0.4003 179.9153 178.4143 -1.27 0.1247 179.9404 -179.1188 0.6969 179.5324 -0.2332 -0.1625 -179.928 0.2051 -179.9394 -179.4253 0.4302 -0.3223 -179.9738 179.3611 -0.2903 0.4603 -179.8883 -179.3552 0.2963 -0.1937 179.9797 179.5712 -0.2553 0.1725 179.9984 -179.6827 0.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 18561 LenP2D= 55674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.25D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00268 0.00392 0.00574 0.00748 0.00815 0.00991 0.01060 0.01179 0.01247 0.01583 0.01604 0.01649 0.01768 0.01837 0.01894 0.01987 0.02038 0.02064 0.02068 0.02082 0.02087 0.02104 0.02105 0.02108 0.02111 0.02113 0.02116 0.02120 0.02122 0.02125 0.02134 0.02263 0.02807 0.03106 0.04138 0.04188 0.04306 0.04382 0.04913 0.05022 0.05319 0.05416 0.05456 0.05703 0.06209 0.06271 0.08403 0.08675 0.08762 0.08857 0.08976 0.09106 0.10803 0.11603 0.11709 0.12533 0.12820 0.13195 0.14775 0.15474 0.15734 0.15994 0.15999 0.15999 0.15999 0.16000 0.16004 0.16013 0.16062 0.16135 0.18034 0.20305 0.21009 0.21684 0.21940 0.22003 0.22018 0.22352 0.22664 0.23380 0.23525 0.24558 0.24913 0.24983 0.24985 0.25061 0.25238 0.25432 0.27549 0.27673 0.28508 0.28801 0.30234 0.31460 0.31785 0.32037 0.32155 0.32369 0.32408 0.32448 0.32475 0.32527 0.32640 0.32771 0.33190 0.33210 0.33243 0.33263 0.33282 0.33432 0.34447 0.34565 0.34664 0.34815 0.34821 0.34841 0.34909 0.34938 0.34960 0.35008 0.35204 0.35976 0.37070 0.37888 0.38179 0.38684 0.40604 0.41479 0.41652 0.43482 0.44103 0.45311 0.45540 0.45801 0.45901 0.46139 0.46485 0.47484 0.49686 0.50932 0.54005 0.57565 0.89144 RFO step: Lambda=-2.64036713D-07. 1 2 3 0.00176060 0.00000118 0.00000000 0.00000085 0.00000067 0.00000067 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 R50 R51 R52 R53 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 A87 A88 A89 A90 A91 A92 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 D127 D128 D129 D130 D131 D132 D133 3.47052 2.78179 2.78476 2.40585 2.79019 2.80667 2.80687 2.58961 2.80146 2.71461 2.55450 2.92959 2.11164 2.08629 2.90633 2.11528 2.09034 2.90551 2.08966 2.11438 2.08010 2.07989 2.10048 2.08369 2.08339 2.10022 2.79073 2.63716 2.80599 2.70916 2.81646 2.06328 2.69275 2.69600 2.68127 2.69245 2.66620 2.06344 2.66169 2.07133 2.66188 2.66054 2.06761 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-0.00011 -0.00028 -0.00039 -0.00001 0.00004 -0.00020 -0.00016 -0.00010 -0.00018 0.00007 0.00000 -0.00010 -0.00010 -0.00015 -0.00016 0.00007 0.00005 0.00018 0.00016 0.00017 0.00009 0.00013 0.00006 0.00003 -0.00002 0.00011 0.00005 -0.00012 0.00001 -0.00012 0.00001 0.00014 0.00001 0.00015 0.00002 -0.00002 -0.00003 0.00005 0.00004 -0.00006 -0.00005 -0.00001 0.00000 3.47104 2.78192 2.78487 2.40616 2.79041 2.80664 2.80702 2.58990 2.80148 2.71439 2.55456 2.92958 2.11157 2.08630 2.90630 2.11526 2.09034 2.90546 2.08968 2.11435 2.08013 2.07988 2.10050 2.08371 2.08340 2.10023 2.79046 2.63731 2.80596 2.70899 2.81659 2.06325 2.69269 2.69600 2.68121 2.69237 2.66619 2.06346 2.66167 2.07129 2.66173 2.66062 2.06760 2.67108 2.07037 2.67461 2.07042 2.66803 2.06669 2.67215 2.06884 2.07065 2.06902 1.91211 1.98080 1.98640 1.92914 2.00406 2.21936 2.05875 2.03998 1.92761 1.96124 1.90264 1.90407 1.88390 1.88229 1.91928 1.93945 1.91343 1.90507 1.90588 1.88006 1.91401 1.90119 1.94994 1.90943 1.90115 1.88765 1.94520 1.89640 1.85940 1.89636 1.94022 1.92587 1.93996 1.91455 1.84134 1.91085 1.94054 1.91558 1.94051 1.84140 1.91346 1.94162 1.90970 1.91617 2.07077 2.21776 1.99466 2.05902 2.10774 2.11642 2.12265 2.00815 2.15073 2.12982 2.08896 2.06371 2.12787 2.09099 2.06417 2.17898 2.07025 2.03395 2.10360 2.08051 2.09900 2.11157 2.09317 2.07781 2.11817 2.02434 2.13947 2.12705 2.05026 2.10588 2.10505 2.08398 2.09413 2.09755 2.08955 2.09602 2.08390 2.08978 2.10942 2.09325 2.09139 2.09851 2.08418 2.10068 2.09825 2.08848 2.08745 2.10723 1.01208 -1.10365 3.11738 -1.01830 -3.12524 1.09561 1.46347 -0.66706 -2.75267 -2.59310 1.55955 -0.52605 -3.02908 1.14281 -0.93346 0.99806 -1.11323 3.09368 3.02942 0.94021 -1.14408 -1.00073 -3.08994 1.10896 -3.11336 -0.02152 1.71928 -2.47484 -0.39996 -1.37743 0.71164 2.78652 -3.11209 0.03156 -0.02162 3.12203 -0.01575 -3.09740 -3.08061 1.11349 -1.00908 -0.91678 -3.00587 1.15475 1.12412 -0.96497 -3.08754 -1.00770 1.11020 -3.05343 1.12412 -3.04117 -0.92162 -3.10790 -0.99000 1.12955 1.01623 3.06307 -1.09988 3.10039 -1.13596 0.98428 -1.12271 0.92414 3.04437 3.13913 -0.00190 -0.00473 3.13743 -0.02896 3.07192 3.11207 -0.07024 -0.47184 2.68864 2.67033 -0.45236 0.04143 -3.06002 3.11809 0.01665 -2.46297 0.67489 0.73965 -2.40567 -3.09906 0.05606 0.02392 -3.10414 3.10538 -0.07503 -0.01801 3.08477 0.07355 -3.12293 -3.06439 0.02232 3.12905 -0.01054 -0.01597 3.12764 -0.01274 3.13502 3.11518 -0.02025 0.00072 3.12970 -3.10239 0.02659 3.08004 -0.04718 -0.00942 -3.13664 -0.00304 -3.13650 3.13648 0.00302 -0.00499 -3.13395 3.13040 0.00144 0.01096 3.13994 -3.11797 0.01100 -0.01067 3.13852 3.11639 -0.01761 0.01672 -3.13255 -3.13305 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000023 0.006701 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.030793e-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 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 21 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 42 24 43 25 26 44 27 45 27 46 28 47 28 48 49 50 1.8365 1.4721 1.4736 1.2731 1.4765 1.4852 1.4853 1.3704 1.4825 1.4365 1.3518 1.5503 1.1174 1.104 1.538 1.1194 1.1062 1.5375 1.1058 1.1189 1.1007 1.1006 1.1115 1.1026 1.1025 1.1114 1.4768 1.3955 1.4849 1.4336 1.4904 1.0918 1.4249 1.4267 1.4189 1.4248 1.4109 1.0919 1.4085 1.0961 1.4086 1.4079 1.0941 1.4135 1.0956 1.4154 1.0956 1.4118 1.0937 1.4141 1.0948 1.0957 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-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 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 A87 A88 A89 A90 A91 A92 11 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 17 17 23 17 17 24 1 1 18 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 23 42 42 24 43 43 18 25 25 26 44 44 27 45 45 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 109.561 113.4826 113.8134 110.5469 114.8266 127.1663 117.9482 116.8907 110.4618 112.3711 109.0154 109.0876 107.9296 107.8429 109.9684 111.1195 109.6257 109.1525 109.207 107.7187 109.666 108.9257 111.7259 109.4078 108.9233 108.1544 111.4408 108.6611 106.5321 108.6568 111.1725 110.3447 111.1485 109.6979 105.501 109.4845 111.1822 109.7578 111.1784 105.5049 109.6344 111.2425 109.4224 109.791 118.6479 127.0797 114.2722 117.9758 120.7741 121.2501 121.6086 115.0625 123.2346 122.0356 119.6893 118.2352 121.9366 119.7911 118.2635 124.852 118.6101 116.5375 120.5302 119.2044 120.2609 120.987 119.934 119.0426 121.3797 115.9799 122.5712 121.876 117.4635 120.6604 120.6123 119.3978 119.9889 120.1826 119.7211 120.0924 119.4109 119.7251 120.8588 119.9336 119.8263 120.2385 119.4108 120.3647 120.2206 119.6552 119.6069 120.7364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D127 D128 D129 D130 D131 D132 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 42 42 17 17 43 43 1 1 18 18 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 23 42 23 42 24 43 24 43 1 25 1 25 26 44 26 44 27 45 27 45 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 57.9988 -63.2236 178.6187 -58.3582 -179.0698 62.7634 83.8804 -38.1936 -157.6863 -148.529 89.397 -30.0958 -173.5701 65.4625 -53.4922 57.1606 -63.8067 177.2386 173.5915 53.8837 -65.5358 -57.3169 -177.0248 63.5557 -178.3722 -1.243 98.4724 -141.8325 -22.9492 -78.9381 40.757 159.6403 -178.2913 1.8357 -1.2408 178.8862 -0.9112 -177.4884 -176.4329 63.8695 -57.7509 -52.4472 -172.1448 66.2347 64.4731 -55.2245 -176.845 -57.7214 63.6259 -174.9297 64.4204 -174.2322 -52.7878 -178.053 -56.7056 64.7388 58.2177 175.4881 -63.0281 177.6301 -65.0995 56.3843 -64.3351 52.9353 174.4191 179.8424 -0.1004 -0.2974 179.7598 -1.6473 176.0143 178.2952 -4.0433 -27.0611 154.0385 152.9981 -25.9024 2.3808 -175.3134 178.6736 0.9793 -141.1363 38.6389 42.3488 -137.876 -177.5629 3.2092 1.3537 -177.8743 177.9249 -4.2931 -1.0157 176.7664 4.2145 -178.933 -175.5649 1.2876 179.2872 -0.5934 -0.919 179.2004 -0.7243 179.6291 178.4955 -1.1512 0.0375 179.3159 -177.764 1.5144 176.4636 -2.7089 -0.5474 -179.7198 -0.1761 -179.7068 179.7008 0.1701 -0.2792 -179.5625 179.3654 0.0821 0.6203 179.9047 -178.6554 0.6289 -0.61 179.8256 178.5528 -1.0116 0.9613 -179.4793 -179.51 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 373.7072999999997 AuxInfo=1/0/N:27,23,24,26,28,19,20,22,25,7,10,8,9,11,12,16,17,18,14,21,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s1s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.107809 0.000000 6.058901 7.046851 0.000000 7.661605 2.853410 4.327494 0.000000 4.820776 6.597890 2.280245 3.765172 0.000000 4.000186 7.222714 3.531036 4.528324 1.341811 0.000000 6.311565 4.264552 3.140905 1.496022 2.494877 3.353543 0.000000 7.785641 2.448801 5.575336 1.499597 4.546342 4.937654 2.473519 0.000000 8.665868 2.451318 4.785497 1.499073 4.857272 5.791919 2.476730 2.458403 0.000000 6.065517 5.225970 2.761820 2.425684 1.498762 2.398939 1.544573 3.324414 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7.005239 7.383443 4.204705 8.460416 8.768428 2.462099 1.395527 1.433624 0.000000 4.975112 9.880109 3.015364 7.013099 3.830919 4.367475 5.639286 8.035084 7.661693 5.072414 9.379135 9.062014 2.574817 1.484868 3.838723 2.510440 0.000000 2.845992 9.311549 5.601603 6.799816 3.659049 2.399065 5.582344 6.860689 8.007680 4.798708 8.297172 9.252545 4.338927 3.853150 1.490406 2.572680 5.082743 0.000000 6.399760 10.033568 2.916587 7.233821 4.455016 5.279256 6.005745 8.414703 7.756507 5.436935 9.626797 9.060904 3.050406 2.544364 4.990994 3.772736 1.424944 6.316093 0.000000 4.510602 10.996994 4.367136 8.157024 4.937566 5.207093 6.730045 9.109464 8.760622 6.270229 10.516104 10.216528 3.829638 2.518969 4.380983 2.968420 1.426661 5.353186 2.447673 0.000000 1.836519 10.339974 6.579708 7.885518 4.831715 3.651647 6.620526 7.927213 8.988847 6.028199 9.398178 10.295316 5.317081 4.565334 2.579030 3.202991 5.559516 1.418865 6.916309 5.466357 0.000000 4.139896 9.295083 6.334685 6.981750 4.187884 2.864932 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1.407897 9.780645 9.000117 2.443052 0.000000 6.925750 12.235666 5.266659 9.469184 6.629754 7.219870 8.178664 10.637882 9.867736 7.747275 11.908252 11.231768 5.272109 4.338788 6.591067 5.180036 2.854599 7.672824 2.453492 2.447794 7.876302 8.837081 1.413481 1.415365 9.116004 9.966390 0.000000 4.091261 11.225209 8.454530 9.082498 6.402586 5.054433 8.052020 8.775533 10.334310 7.328664 10.089957 11.451408 7.197674 6.653554 4.355006 5.298013 7.749095 2.865976 9.024329 7.751416 2.435275 2.443106 10.100139 8.985089 1.411813 1.414102 10.091408 0.000000 6.219091 4.641800 3.842273 2.164403 2.698645 3.108531 1.117432 2.632302 3.023638 2.187459 4.125004 4.379631 3.546976 4.580275 4.152856 4.795750 5.779230 5.089768 6.376582 6.693208 5.987902 5.542252 7.677068 7.938738 7.093696 6.711155 8.382385 7.415396 0.000000 6.996900 4.799226 2.652784 2.112147 2.770020 3.821588 1.104017 3.386924 2.532886 2.162399 4.577858 3.992869 2.966062 4.247634 4.778943 4.968937 5.147626 6.037477 5.372722 6.241850 6.987281 6.620364 6.593598 7.314990 8.243079 7.926085 7.477380 8.662264 1.795415 0.000000 8.253401 2.772175 6.027997 2.157988 4.839498 5.032481 2.807981 1.119358 2.747747 3.798252 2.178968 3.309982 5.889144 7.020735 6.219674 7.126280 8.264443 6.829774 8.772904 9.212965 7.744397 6.861383 10.081853 10.463082 8.584096 7.780752 10.866445 8.604606 2.526508 3.653368 0.000000 8.120968 3.429572 5.537752 2.129110 4.094914 4.251120 2.686848 1.106159 3.401486 2.895835 2.169853 3.858013 5.322310 6.509811 5.566055 6.569343 7.847863 6.171331 8.304155 8.922424 7.311038 5.954113 9.679525 10.211772 8.134515 6.920333 10.560224 7.963672 2.787896 3.748750 1.797282 0.000000 9.213518 3.432272 4.415788 2.120016 4.905544 5.947267 2.684671 3.395352 1.105803 3.862875 3.859676 2.171799 5.088187 6.432098 7.017307 7.243301 7.162069 8.217854 7.096696 8.286734 9.190995 8.652321 8.162889 9.210735 10.391490 9.908038 9.164411 10.720871 3.401419 2.288514 3.760127 4.229503 0.000000 8.940740 2.768927 5.448255 2.165292 5.295843 6.006201 2.823202 2.754497 1.118883 4.306926 3.312864 2.175246 5.777458 6.992822 7.075000 7.530449 7.890375 8.053877 8.114638 8.858076 8.897962 8.448743 9.240072 9.893979 9.974455 9.565284 10.077262 10.284336 2.965758 2.838629 2.587113 3.771130 1.801586 0.000000 7.363372 5.445911 2.464593 2.753168 2.110357 3.237631 2.169504 3.712599 3.874773 1.100740 4.705847 4.826774 2.642479 4.061973 4.366335 4.698855 5.131479 5.602113 5.208645 6.455218 6.866861 5.811859 6.548437 7.575095 8.049141 7.156836 7.622777 8.176253 3.086689 2.443178 4.479799 3.481316 3.761889 4.630611 0.000000 6.759000 5.231879 3.777896 2.742789 2.082711 2.421800 2.201650 2.956027 4.196048 1.100631 4.154605 5.094658 3.365960 4.514279 3.761811 4.622863 5.873992 4.641560 6.328518 7.017843 5.944066 4.574635 7.731893 8.303647 6.950643 5.804807 8.623376 6.892648 2.577964 3.089169 3.587828 2.283049 4.527280 4.726199 1.807047 0.000000 10.460185 2.122609 6.640593 2.753861 5.896124 6.407879 4.090850 2.177436 3.287880 4.440167 1.111528 2.681425 6.851634 8.235570 7.756612 8.580219 9.406941 8.514468 9.539271 10.628957 9.714950 8.264381 10.832680 11.799316 10.577906 9.243243 11.900248 10.365909 4.623347 4.819247 3.098538 2.480376 4.078521 4.002187 4.445398 4.084343 0.000000 10.442444 2.061643 7.656186 3.440362 6.561805 6.789873 4.653936 2.192411 3.854054 5.248989 1.102643 3.333963 7.668518 8.934468 8.087491 9.075256 10.197906 8.618739 10.536270 11.287143 9.674798 8.320267 11.861496 12.529035 10.389573 9.120968 12.801065 10.138073 4.772915 5.498734 2.483328 2.554005 4.892039 4.097658 5.590293 4.764670 1.811062 0.000000 11.297533 2.062926 6.914077 3.437455 7.085955 7.937158 4.657280 3.852894 2.192667 5.825875 3.333546 1.102484 7.516663 8.884647 9.124943 9.566565 9.699808 10.150562 9.644013 10.811619 11.131799 10.375425 10.698907 11.756204 12.196924 11.497648 11.713700 12.370168 5.151459 4.659432 4.100329 4.892425 2.559603 2.480795 5.765527 6.131217 3.666208 4.113189 0.000000 10.970749 2.123066 6.122585 2.742005 6.240094 7.146517 4.082934 3.274860 2.176148 4.843651 2.676944 1.111386 6.739905 8.193119 8.409872 8.884970 9.075159 9.464976 8.945217 10.317709 10.601082 9.550472 10.070372 11.301687 11.670136 10.709424 11.198023 11.722738 4.851320 4.244513 3.992536 4.068986 2.479824 3.095114 4.569029 5.053633 2.469469 3.665223 1.811184 0.000000 2.725713 10.296533 4.595498 7.472433 3.811971 3.395075 6.041732 8.052360 8.435878 5.292943 9.520632 9.839477 3.461332 2.156147 2.174500 1.091841 2.726681 2.781681 4.068175 2.672869 2.984581 4.017360 5.008563 3.965775 4.253851 5.038296 4.976751 5.134792 5.801874 6.003362 8.123760 7.596651 8.278649 8.536685 5.769041 5.669779 9.654684 10.105641 10.619663 9.970484 0.000000 6.982414 9.323702 2.254388 6.574855 4.093977 5.112194 5.472621 7.807002 7.100529 4.844790 8.920884 8.313493 2.727413 2.760995 5.093458 4.087889 2.177414 6.501096 1.091927 3.437342 7.290845 7.355154 2.176157 3.918739 8.647478 8.701484 3.442477 9.279845 6.012638 4.844475 8.275839 7.713160 6.410274 7.581067 4.437106 5.756879 8.747082 9.866991 8.917253 8.102621 4.604388 0.000000 3.496562 11.089025 4.889110 8.278234 4.992163 4.992848 6.811202 9.092126 8.937796 6.396272 10.559369 10.426005 4.127975 2.733693 3.990612 2.681003 2.190304 4.740757 3.445548 1.096098 4.627852 6.079491 3.913100 2.164321 5.843159 7.058875 3.434013 6.958632 6.599416 6.435993 9.089313 8.862500 8.578848 8.936656 6.755051 7.045013 10.755257 11.250886 11.041677 10.613949 2.145686 4.349771 0.000000 5.002226 8.655237 5.939691 6.373980 3.755981 2.563473 5.486104 6.193374 7.781304 4.395843 7.419660 8.767541 4.833963 4.870467 2.664556 3.932651 6.241733 2.159866 7.198785 6.870467 3.404237 1.094134 8.494494 8.220123 3.909298 2.179537 8.954088 3.439641 5.218026 6.208234 6.394645 5.263366 8.126579 8.032785 5.085899 3.804220 7.451467 7.639638 9.783585 8.821267 4.421210 7.080129 6.493000 0.000000 8.313984 11.525841 4.635801 8.881100 6.514507 7.422087 7.800363 10.183260 9.195860 7.319082 11.266580 10.390998 5.101255 4.711489 7.146053 5.888776 3.450110 8.434706 2.169914 3.913266 8.965474 9.417433 1.095603 3.437374 10.279262 10.679962 2.178617 11.071710 8.283982 7.030266 10.597951 10.165554 8.366804 9.602969 6.896520 8.251117 11.099102 12.247222 10.846533 10.177968 6.028412 2.499057 5.008595 9.279206 0.000000 5.703288 12.982584 6.341432 10.194711 7.103687 7.330604 8.779968 11.186381 10.666647 8.416144 12.590968 12.135340 5.960435 4.689234 6.398413 5.008889 3.456041 7.158147 3.922544 2.171285 6.967206 8.450295 3.437724 1.095633 8.057347 9.382040 2.181448 9.206386 8.707370 8.197566 11.231767 11.050636 10.113564 10.693340 8.563695 9.185391 12.729500 13.374147 12.638996 12.260061 4.439347 5.014088 2.483946 8.830514 4.346447 0.000000 2.843822 12.085175 8.723088 9.820922 6.981968 5.760194 8.616974 9.697065 10.892677 8.116941 11.132101 12.172374 7.467376 6.624920 4.747004 5.262435 7.445821 3.460173 8.837180 7.071543 2.169798 3.908707 9.728842 8.163437 1.093670 3.440971 9.439076 2.184787 7.870427 9.016002 9.381441 9.064803 11.168691 10.690598 8.995094 7.941440 11.525774 11.268960 12.983508 12.553082 4.799165 9.320562 6.095020 5.002646 10.783680 8.153044 0.000000 5.730247 10.452783 8.396195 8.507363 6.192951 4.896904 7.722238 8.034121 9.896266 6.798201 9.156062 10.802671 7.235855 7.045846 4.678024 5.865997 8.313830 3.461253 9.401478 8.659179 3.897990 2.171173 10.607218 9.958314 3.437645 1.094792 10.866487 2.181180 7.264309 8.509351 8.054864 7.060040 10.372544 10.019702 7.545125 6.099233 9.274567 9.122201 11.809561 10.937794 6.004382 9.416443 8.071685 2.510384 11.461240 10.376479 4.351774 0.000000 7.823700 13.191680 6.262444 10.465289 7.714824 8.315203 9.202159 11.667861 10.794896 8.803798 12.914664 12.139443 6.343942 5.434475 7.667637 6.248583 3.950343 8.711385 3.446447 3.440971 8.849868 9.881206 2.182760 2.182916 10.050333 10.979004 1.095745 11.055172 9.419967 8.456973 11.895589 11.619176 10.042325 10.997579 8.638690 9.694734 12.896712 13.826239 12.572696 12.092473 5.979543 4.348060 4.336868 10.016574 2.515003 2.516254 10.312815 11.883355 0.000000 4.931894 12.063356 9.547134 10.039155 7.477116 6.121669 9.061369 9.639191 11.293775 8.356532 10.904133 12.369684 8.291477 7.734425 5.449796 6.369698 8.797805 3.960805 10.079293 8.737496 3.426535 3.439865 11.125400 9.930346 2.172400 2.186559 11.066853 1.094876 8.396610 9.704059 9.432228 8.806851 11.725120 11.217751 9.208874 7.864136 11.194187 10.871276 13.289298 12.656360 6.145669 10.352401 7.911253 4.352641 12.103223 10.087890 2.513791 2.525023 12.004955 0.000000 0.1647948 0.0957319 0.0651723 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= 309 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 18449 LenP2D= 55244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.64D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 307 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1624.15091180673 -1623.89253883325 0.258372973487 -1624.37995974993 -0.487420916686 -1624.52071429567 -0.140754545735 -1624.61351559931 -0.092801303644 -1624.62563180332 -0.012116204008 -1624.62752540252 -0.001893599198 -1624.62786172229 -0.000336319778 -1624.62795650034 -0.000094778047 -1624.62796113052 -0.000004630174 -1624.62786263522 0.000098495297 -1624.62787253363 -0.000009898411 -1624.62786710340 0.000005430229 -1624.62787330177 -0.000006198374 -1624.62787353414 -0.000000232365 -1624.62787353847 -0.000000004330 -1624.62787353892 -0.000000000448 -1624.62787353901 -0.000000000087 -1624.62787353909 -0.000000000082 -1624.62787354 19 1.618674318681e+03 -9.011214543577e+03 3.164999485215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01637003e+00 1.00187490e+00 -2.35619997e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006840439 -0.022285364 0.043302999 0.015881051 0.000233394 0.010875415 0.024673794 -0.073896443 -0.002365307 -0.001510346 -0.002303485 0.020542108 0.003066164 -0.005771789 -0.003934441 0.006121396 0.022320044 -0.005593951 0.001094843 -0.006269435 -0.010142251 -0.001922454 0.001930659 -0.013099123 -0.001334919 -0.004367217 -0.011923368 -0.009003566 -0.005963428 -0.003324078 0.002216346 0.009288265 0.005175331 0.001466996 -0.008834341 0.006489114 -0.013064668 0.065088781 -0.002990886 0.004754144 -0.021980865 -0.000484294 -0.014078220 -0.006659699 0.004105699 0.005369851 0.024956170 -0.001920008 0.007484944 0.007664317 -0.001880170 0.004714894 -0.006625392 -0.002315823 0.006808203 -0.005362457 -0.007493472 -0.003342117 0.004958614 0.002781559 0.000674298 0.016779848 -0.024563661 0.003909147 -0.000118488 -0.005750063 0.000692350 -0.007746364 -0.006028740 -0.006833004 0.002761283 0.007812501 -0.003460299 0.005227111 0.005376802 0.002809393 0.006062397 -0.010347127 -0.007093534 -0.007892807 0.002262996 -0.002879213 0.010263171 0.000364504 0.002380949 0.003153974 -0.000719076 0.004496896 0.003837243 -0.004077568 0.000004305 -0.002565555 0.003292081 0.001371822 -0.001642833 0.000559813 0.001809871 0.002957890 0.000664191 0.000775236 0.002403473 0.003176802 0.000560167 0.003605003 0.008072276 -0.008292571 -0.003104564 0.006326860 -0.003738765 0.003120275 -0.004530204 -0.004318871 0.005195756 -0.003371694 -0.004743965 -0.005135491 -0.003030035 -0.004033086 -0.003135958 -0.004186620 -0.000259467 -0.001589871 -0.001224571 -0.000177894 0.000249178 -0.000287284 0.000941021 0.004137647 0.002485965 0.000762920 -0.002135967 -0.000918192 -0.000112265 -0.003629410 -0.002356204 -0.002923454 0.000513366 0.003712606 -0.000871321 0.000509716 0.002567002 0.000329897 0.002119443 -0.002866885 -0.003235367 -0.003690259 0.001363723 -0.001101091 0.003370466 0.000414747 0.073896443 0.011320995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1624.65097650341 -1624.65099786397 -0.000021360564 -1624.65099725624 0.000000607730 -1624.65099801988 -0.000000763634 -1624.65099806053 -0.000000040649 -1624.65099806546 -0.000000004933 -1624.65099806794 -0.000000002477 -1624.65099806807 -0.000000000135 -1624.65099806806 0.000000000015 -1624.65099807 9 1.617591426408e+03 -8.944488741438e+03 3.132173157278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.047417 2.180898 2.010366 2.032640 1.953871 2.224746 2.214454 2.399076 2.507149 2.235286 2.814366 2.330327 1.986096 2.016854 2.998703 2.089662 2.719041 2.149557 2.919825 2.413079 2.037936 2.315696 2.291262 2.756738 2.429171 2.170185 2.724300 2.442560 2.634232 2.566410 2.576876 2.491384 2.563124 2.631755 2.579765 2.575057 2.499704 2.730469 2.668688 2.847811 2.857263 2.809310 2.927318 2.841045 2.907189 2.846132 2.831378 2.874170 2.786399 2.833117 2.798555 2.853177 2.922538 3.017895 2.958482 3.002321 3.010423 2.973127 3.123825 3.054683 2.798398 2.881478 2.623809 2.794195 2.629553 2.725804 2.616125 2.786148 2.785120 2.698047 2.907686 2.724924 2.965972 2.763313 2.860230 3.075701 2.912246 2.679862 2.803677 2.791057 2.786408 3.198368 3.127401 2.910822 2.974540 3.629594 3.132395 3.166135 4.003131 3.490880 5.178381 5.190443 16.517096 16.574193 16.514595 34.884945 57.411990 57.406998 57.404164 57.408202 57.411071 57.410603 57.405969 57.411408 57.407142 57.404718 57.383107 57.395998 57.399105 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1.06519 0.40873 0.26250 0.39948 1.15937 0.83094 0.82744 0.74720 0.89361 0.94532 1.17829 0.06304 0.07967 0.37015 1.15936 0.83083 0.83884 0.73806 0.99926 0.92131 1.09848 0.18600 0.04353 0.39189 1.15996 0.82998 0.90271 0.81368 1.05411 0.91344 0.88319 0.14782 0.06483 0.26295 1.17433 0.81420 0.73428 0.63075 0.79242 0.96294 0.87992 0.01157 0.22000 0.13068 1.17433 0.81419 0.73428 0.60980 0.87604 0.82514 0.93560 0.06451 0.10733 0.19673 1.17433 0.81421 0.73481 0.60959 0.87572 0.87779 0.88118 0.08148 0.14708 0.15561 1.17434 0.81410 0.74116 0.62842 0.73550 0.98681 0.91102 0.04607 0.18913 0.13490 1.17441 0.81415 0.74442 0.61355 0.86008 0.85619 0.87015 0.10504 0.13706 0.14367 1.17441 0.81414 0.74483 0.61114 0.86270 0.76688 0.95605 0.10659 0.09204 0.18538 1.17447 0.81383 0.77969 0.28062 0.89234 0.82977 0.78363 0.08586 0.05011 0.17181 1.17436 0.81376 0.75166 0.49471 0.88895 0.93069 0.77548 -0.08343 -0.15388 0.22422 1.17428 0.81389 0.75716 0.42529 0.85906 0.92509 0.81879 0.02295 -0.06096 0.24663 1.17435 0.81381 0.75146 0.58170 0.94460 0.91846 0.75821 0.19803 0.00041 0.22253 1.17435 0.81383 0.75127 0.47450 0.86456 0.90169 0.83653 -0.02243 -0.13737 0.01646 1.17433 0.81384 0.75285 0.42867 0.83591 0.90326 0.87092 0.02063 -0.09676 -0.16322 1.17440 0.81396 0.75554 0.57531 0.90189 0.88650 0.81683 0.14995 0.05847 0.23041 1.17438 0.81399 0.75172 0.56374 0.86415 0.91959 0.82704 0.11179 0.18251 0.18040 1.17450 0.81379 0.74121 0.74726 0.84673 0.88684 0.79240 0.19129 0.09192 0.04152 1.17440 0.81398 0.75557 0.55957 0.81717 0.91644 0.87155 0.20925 0.04606 0.20107 1.17441 0.81412 0.75459 0.53021 0.86802 0.91973 0.81830 0.03652 0.16024 0.16408 1.17441 0.81412 0.75380 0.53252 0.88265 0.89552 0.82902 0.16734 -0.00515 0.20057 1.17438 0.81406 0.75382 0.52046 0.83292 0.89101 0.89199 0.20566 -0.01182 0.16260 1.17440 0.81414 0.75465 0.52648 0.81621 0.91765 0.87574 0.16767 0.04980 0.13813 1.17443 0.81414 0.75723 0.53436 0.87902 0.90714 0.81062 0.13422 0.08955 0.13531 1.17443 0.81415 0.75719 0.53410 0.81042 0.93527 0.85489 0.14912 0.14797 0.04716 0.51107 0.28902 0.51295 0.23149 0.50917 0.29252 0.51519 0.27992 0.51347 0.26587 0.50995 0.29747 0.50712 0.24009 0.51367 0.24973 0.51203 0.29544 0.51577 0.27044 0.51572 0.27004 0.51189 0.29457 0.51276 0.21664 0.50960 0.20259 0.51663 0.24347 0.51212 0.22581 0.51572 0.25502 0.51594 0.25607 0.51118 0.23036 0.51474 0.24886 0.51571 0.25325 0.51444 0.24656 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 48 49 50 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.057289 -0.247572 -0.283564 -0.095030 -0.207583 -0.032644 -0.351078 -0.337960 -0.351808 -0.361442 -0.318732 -0.314175 0.137864 0.183471 0.017802 -0.363554 0.326602 0.459566 -0.363253 -0.389313 -0.327464 -0.365067 -0.240223 -0.244803 -0.235081 -0.234860 -0.236022 -0.224698 0.199906 0.255561 0.198308 0.204888 0.220660 0.192580 0.252791 0.236602 0.192531 0.213796 0.214239 0.193534 0.270602 0.287806 0.239900 0.262065 0.229259 0.227988 0.258455 0.236399 0.231041 0.238997 0.00000 -9.96821331e-01 1.12479718e+00 -3.14248217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5337 2.8589 -0.7987 3.9027 -179.7734 -149.7351 -169.5966 0.9756 -6.4730 -5.9449 -13.4050 16.6332 -3.2282 0.9756 -6.4730 -5.9449 -196.9863 40.9451 -56.4568 -37.8263 -39.2991 2.0396 26.3426 -10.0536 -32.6793 -12.2536 -14431.2790 -6593.3841 -1072.2629 771.5890 278.2639 301.0531 -34.9302 619.4271 -14.8635 -2925.3771 -2239.0296 -1450.1288 -96.9841 175.8026 158.5074 0 -1624.6509981 9.412E-9 4.299E-5 -9.9662981,12.3663925,-2.4000944,0.7253678,-4.8125159,-4.4198741 C01 [X(C22H22Cl1N3O2)] -0.9968213 1.1247972 -0.3142482 @ -0.000022809 -0.000070118 0.000057122 0.000025395 -0.000005969 0.000008343 0.000027015 -0.000151427 -0.000014338 0.000012130 0.000029222 -0.000076554 -0.000013741 -0.000199985 -0.000011442 -0.000022863 0.000124521 0.000014508 -0.000049231 0.000012553 0.000049760 0.000007230 -0.000030953 0.000031278 0.000038911 0.000009685 0.000030787 0.000028560 0.000046679 0.000008074 -0.000026125 0.000021561 -0.000019079 -0.000025902 -0.000020459 0.000005534 -0.000100636 0.000245022 0.000005753 0.000066150 -0.000083019 -0.000001246 0.000000942 -0.000078518 0.000014295 -0.000012106 0.000087782 -0.000013556 -0.000028916 -0.000000141 -0.000010780 -0.000003673 0.000026397 0.000004558 0.000023451 0.000025767 0.000007028 -0.000020454 -0.000006989 0.000016159 0.000039652 0.000130868 -0.000110744 -0.000002164 -0.000058354 0.000013266 0.000002770 -0.000003707 -0.000007451 0.000003087 -0.000006072 -0.000006656 -0.000039148 -0.000063031 0.000093374 -0.000037447 0.000043133 0.000035104 0.000005353 0.000016540 -0.000005737 0.000055599 -0.000013541 -0.000064901 0.000005675 -0.000021768 -0.000014175 -0.000005893 -0.000003556 0.000009966 0.000000137 -0.000000267 -0.000011982 -0.000003192 0.000013414 -0.000002091 -0.000002069 -0.000010943 0.000002671 -0.000003396 -0.000012405 -0.000016925 0.000004346 -0.000005004 -0.000014939 0.000007281 -0.000006645 0.000004527 0.000003459 0.000002677 0.000001197 0.000005207 0.000001180 0.000001743 0.000008045 -0.000000905 -0.000002940 -0.000000159 0.000000559 -0.000001144 0.000009413 0.000004324 0.000004919 0.000019122 0.000005429 -0.000005639 0.000007107 -0.000018636 -0.000000984 0.000001900 0.000018071 0.000001977 -0.000007956 0.000004068 0.000000432 0.000004952 -0.000004414 -0.000007991 0.000011012 0.000001834 -0.000011073 -0.000002026 0.000003992 0.000012975 0.000005504 0.000000108 -0.000009922 0.000000499 0.000001442 0.000006938 373.7072999999997 AuxInfo=1/0/N:27,23,24,26,28,19,20,22,25,7,10,8,9,11,12,16,17,18,14,21,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s1s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000211554 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.7072999999997 0 1 AuxInfo=1/0/N:27,23,24,26,28,19,20,22,25,7,10,8,9,11,12,16,17,18,14,21,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s1s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19997.inp" -scrdir="/scratch/" chk=000211554-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211554 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000250 0.000062 0.093414 0.024437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.581594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2570.0731730710 332 772 332 104 104 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 50 50 50 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 0 0 0 373.7072999999997 AuxInfo=1/0/N:27,23,24,26,28,19,20,22,25,7,10,8,9,11,12,16,17,18,14,21,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s1s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.797159 0.000000 6.505399 7.145986 0.000000 8.274189 2.902365 4.343836 0.000000 5.256487 6.656252 2.331951 3.798869 0.000000 4.405072 7.228548 3.625481 4.546599 1.370364 0.000000 6.891043 4.316466 3.222467 1.476507 2.506240 3.323560 0.000000 8.532337 2.483122 5.568010 1.485228 4.485073 4.845470 2.476617 0.000000 9.153129 2.484489 4.962087 1.485334 4.937911 5.789298 2.481383 2.441447 0.000000 6.560656 5.297377 2.748532 2.486721 1.482470 2.404492 1.550270 3.218224 3.765340 0.000000 10.061919 1.472058 6.721623 2.476159 5.856105 6.275790 3.816746 1.537962 2.872844 4.472830 0.000000 10.584818 1.473630 6.231175 2.471303 6.200679 7.016643 3.816070 2.868205 1.537528 4.870787 2.406477 0.000000 5.342455 7.455679 1.273122 4.556552 1.436510 2.513955 3.225110 5.536637 5.414048 2.501486 6.851213 6.749536 0.000000 4.343409 8.812289 2.463515 5.918723 2.447157 2.882949 4.510384 6.793794 6.756206 3.814626 8.182148 8.147572 1.476788 0.000000 3.246828 8.505976 4.116244 5.796976 2.319675 1.351784 4.472885 6.135706 6.945989 3.645357 7.595430 8.251667 2.850365 2.474927 0.000000 3.194267 9.232951 3.668585 6.395382 2.723038 2.431875 4.974696 7.005239 7.383443 4.204706 8.460416 8.768427 2.462099 1.395527 1.433624 0.000000 4.975113 9.880108 3.015364 7.013098 3.830919 4.367475 5.639286 8.035084 7.661692 5.072414 9.379135 9.062013 2.574817 1.484868 3.838723 2.510440 0.000000 2.845991 9.311549 5.601603 6.799815 3.659048 2.399065 5.582343 6.860689 8.007680 4.798708 8.297171 9.252544 4.338927 3.853150 1.490406 2.572680 5.082743 0.000000 6.399761 10.033567 2.916587 7.233820 4.455016 5.279256 6.005744 8.414702 7.756506 5.436935 9.626797 9.060904 3.050406 2.544364 4.990994 3.772736 1.424944 6.316093 0.000000 4.510602 10.996993 4.367136 8.157023 4.937565 5.207093 6.730044 9.109463 8.760621 6.270229 10.516104 10.216527 3.829638 2.518969 4.380983 2.968419 1.426661 5.353185 2.447673 0.000000 1.836519 10.339973 6.579708 7.885518 4.831715 3.651648 6.620526 7.927213 8.988847 6.028199 9.398178 10.295315 5.317082 4.565334 2.579030 3.202991 5.559517 1.418865 6.916310 5.466357 0.000000 4.139896 9.295084 6.334685 6.981751 4.187884 2.864933 5.971431 6.812349 8.319550 5.036773 8.123497 9.403398 5.132300 4.900115 2.506989 3.738906 6.202731 1.424785 7.314667 6.612938 2.418595 0.000000 7.238159 11.249032 4.215027 8.509879 5.859926 6.648898 7.312649 9.741898 8.909784 6.822700 10.926076 10.197497 4.448690 3.833137 6.251527 4.936115 2.462452 7.495602 1.410895 2.817683 7.947947 8.546328 0.000000 5.641836 12.110989 5.320318 9.303081 6.233669 6.591978 7.914670 10.344029 9.791137 7.501287 11.712795 11.231283 5.014245 3.818134 5.778279 4.355792 2.467461 6.707339 2.827054 1.408506 6.728294 7.956760 2.442548 0.000000 2.761055 11.249056 7.944980 8.957347 6.087649 4.817117 7.782587 8.821578 10.099732 7.184093 10.239176 11.342381 6.677731 5.947279 3.870717 4.567842 6.910204 2.479772 8.263696 6.731044 1.408609 2.815256 9.256878 7.923286 0.000000 4.635851 10.280158 7.738411 8.158630 5.580642 4.239946 7.226900 7.817461 9.496833 6.361314 9.064180 10.525072 6.526984 6.208375 3.817773 4.959571 7.441593 2.476044 8.602623 7.699786 2.803236 1.407896 9.780645 9.000116 2.443052 0.000000 6.925750 12.235666 5.266660 9.469184 6.629755 7.219871 8.178664 10.637883 9.867736 7.747275 11.908253 11.231768 5.272110 4.338789 6.591067 5.180036 2.854599 7.672824 2.453493 2.447794 7.876302 8.837081 1.413481 1.415365 9.116004 9.966390 0.000000 4.091261 11.225208 8.454530 9.082498 6.402586 5.054433 8.052020 8.775533 10.334310 7.328665 10.089956 11.451408 7.197674 6.653554 4.355006 5.298014 7.749096 2.865976 9.024330 7.751416 2.435274 2.443106 10.100140 8.985089 1.411813 1.414102 10.091409 0.000000 6.219090 4.641799 3.842273 2.164402 2.698645 3.108531 1.117432 2.632302 3.023638 2.187459 4.125003 4.379631 3.546976 4.580275 4.152856 4.795750 5.779230 5.089768 6.376583 6.693208 5.987902 5.542252 7.677068 7.938738 7.093697 6.711154 8.382386 7.415396 0.000000 6.996900 4.799226 2.652784 2.112147 2.770020 3.821588 1.104016 3.386924 2.532885 2.162399 4.577858 3.992869 2.966061 4.247634 4.778943 4.968937 5.147626 6.037476 5.372721 6.241850 6.987281 6.620365 6.593598 7.314990 8.243079 7.926084 7.477381 8.662264 1.795415 0.000000 8.253400 2.772175 6.027996 2.157988 4.839497 5.032481 2.807980 1.119358 2.747747 3.798251 2.178968 3.309981 5.889144 7.020734 6.219674 7.126280 8.264442 6.829773 8.772903 9.212965 7.744397 6.861383 10.081852 10.463081 8.584096 7.780752 10.866445 8.604605 2.526508 3.653368 0.000000 8.120968 3.429572 5.537752 2.129110 4.094914 4.251120 2.686849 1.106159 3.401486 2.895835 2.169852 3.858012 5.322310 6.509811 5.566055 6.569344 7.847863 6.171331 8.304155 8.922424 7.311038 5.954114 9.679525 10.211772 8.134516 6.920333 10.560224 7.963672 2.787896 3.748750 1.797281 0.000000 9.213519 3.432271 4.415788 2.120017 4.905545 5.947267 2.684671 3.395352 1.105802 3.862875 3.859676 2.171799 5.088187 6.432099 7.017308 7.243301 7.162069 8.217854 7.096696 8.286734 9.190996 8.652322 8.162889 9.210735 10.391491 9.908038 9.164411 10.720871 3.401419 2.288515 3.760126 4.229503 0.000000 8.940739 2.768927 5.448254 2.165292 5.295843 6.006201 2.823202 2.754497 1.118884 4.306925 3.312865 2.175246 5.777457 6.992821 7.074999 7.530449 7.890374 8.053876 8.114637 8.858076 8.897961 8.448743 9.240072 9.893978 9.974454 9.565283 10.077262 10.284335 2.965758 2.838629 2.587112 3.771130 1.801586 0.000000 7.363372 5.445912 2.464593 2.753168 2.110357 3.237631 2.169504 3.712600 3.874773 1.100740 4.705848 4.826774 2.642478 4.061973 4.366336 4.698855 5.131478 5.602113 5.208645 6.455217 6.866861 5.811859 6.548437 7.575094 8.049141 7.156835 7.622777 8.176253 3.086690 2.443178 4.479799 3.481317 3.761890 4.630611 0.000000 6.758999 5.231879 3.777895 2.742789 2.082711 2.421799 2.201650 2.956027 4.196048 1.100631 4.154605 5.094658 3.365959 4.514279 3.761811 4.622863 5.873991 4.641559 6.328517 7.017842 5.944066 4.574635 7.731893 8.303645 6.950644 5.804807 8.623376 6.892648 2.577964 3.089169 3.587828 2.283050 4.527280 4.726199 1.807047 0.000000 10.460186 2.122609 6.640593 2.753862 5.896125 6.407879 4.090851 2.177436 3.287880 4.440167 1.111528 2.681425 6.851634 8.235571 7.756613 8.580220 9.406941 8.514469 9.539271 10.628957 9.714951 8.264382 10.832681 11.799316 10.577907 9.243243 11.900248 10.365909 4.623348 4.819248 3.098538 2.480376 4.078521 4.002187 4.445399 4.084344 0.000000 10.442444 2.061643 7.656186 3.440362 6.561805 6.789873 4.653937 2.192412 3.854054 5.248989 1.102643 3.333963 7.668518 8.934468 8.087492 9.075256 10.197906 8.618740 10.536270 11.287143 9.674797 8.320268 11.861497 12.529035 10.389573 9.120968 12.801065 10.138073 4.772915 5.498734 2.483328 2.554005 4.892040 4.097658 5.590294 4.764671 1.811063 0.000000 11.297533 2.062926 6.914077 3.437456 7.085955 7.937158 4.657281 3.852894 2.192667 5.825875 3.333546 1.102484 7.516663 8.884647 9.124944 9.566565 9.699808 10.150562 9.644012 10.811619 11.131800 10.375426 10.698907 11.756204 12.196925 11.497648 11.713700 12.370168 5.151459 4.659432 4.100329 4.892425 2.559603 2.480796 5.765527 6.131218 3.666208 4.113190 0.000000 10.970749 2.123066 6.122585 2.742006 6.240094 7.146517 4.082934 3.274860 2.176147 4.843651 2.676944 1.111386 6.739905 8.193118 8.409872 8.884971 9.075158 9.464976 8.945217 10.317708 10.601082 9.550472 10.070372 11.301686 11.670137 10.709423 11.198023 11.722738 4.851320 4.244513 3.992535 4.068986 2.479823 3.095114 4.569029 5.053633 2.469469 3.665224 1.811184 0.000000 2.725713 10.296533 4.595498 7.472432 3.811970 3.395075 6.041732 8.052360 8.435878 5.292944 9.520632 9.839477 3.461332 2.156147 2.174500 1.091841 2.726681 2.781681 4.068175 2.672869 2.984582 4.017360 5.008562 3.965774 4.253852 5.038296 4.976751 5.134793 5.801874 6.003362 8.123759 7.596651 8.278650 8.536684 5.769040 5.669778 9.654684 10.105641 10.619663 9.970484 0.000000 6.982415 9.323701 2.254388 6.574854 4.093977 5.112194 5.472620 7.807002 7.100528 4.844790 8.920883 8.313493 2.727413 2.760995 5.093458 4.087890 2.177414 6.501096 1.091927 3.437342 7.290845 7.355155 2.176157 3.918739 8.647479 8.701484 3.442477 9.279846 6.012638 4.844475 8.275839 7.713160 6.410273 7.581067 4.437106 5.756879 8.747082 9.866991 8.917252 8.102620 4.604388 0.000000 3.496562 11.089025 4.889110 8.278233 4.992163 4.992848 6.811201 9.092126 8.937795 6.396272 10.559369 10.426004 4.127975 2.733693 3.990611 2.681003 2.190304 4.740756 3.445549 1.096099 4.627852 6.079491 3.913101 2.164321 5.843159 7.058874 3.434014 6.958632 6.599416 6.435992 9.089313 8.862500 8.578849 8.936655 6.755050 7.045013 10.755258 11.250886 11.041677 10.613948 2.145686 4.349772 0.000000 5.002226 8.655237 5.939691 6.373980 3.755981 2.563472 5.486103 6.193374 7.781304 4.395843 7.419660 8.767540 4.833962 4.870467 2.664556 3.932651 6.241733 2.159866 7.198785 6.870467 3.404236 1.094134 8.494494 8.220122 3.909298 2.179536 8.954088 3.439641 5.218025 6.208233 6.394645 5.263366 8.126579 8.032784 5.085899 3.804220 7.451467 7.639638 9.783585 8.821267 4.421209 7.080129 6.492999 0.000000 8.313984 11.525841 4.635801 8.881099 6.514507 7.422088 7.800363 10.183261 9.195860 7.319082 11.266580 10.390998 5.101255 4.711489 7.146053 5.888776 3.450110 8.434705 2.169914 3.913266 8.965474 9.417433 1.095603 3.437374 10.279263 10.679961 2.178617 11.071710 8.283982 7.030266 10.597950 10.165555 8.366804 9.602968 6.896519 8.251117 11.099102 12.247222 10.846533 10.177968 6.028411 2.499057 5.008596 9.279205 0.000000 5.703289 12.982584 6.341433 10.194711 7.103687 7.330605 8.779968 11.186382 10.666647 8.416145 12.590968 12.135340 5.960436 4.689235 6.398414 5.008889 3.456041 7.158147 3.922545 2.171285 6.967207 8.450295 3.437724 1.095633 8.057348 9.382040 2.181448 9.206387 8.707371 8.197567 11.231767 11.050636 10.113565 10.693340 8.563695 9.185391 12.729501 13.374148 12.638997 12.260061 4.439347 5.014088 2.483947 8.830514 4.346446 0.000000 2.843822 12.085175 8.723088 9.820921 6.981967 5.760194 8.616974 9.697066 10.892677 8.116941 11.132101 12.172374 7.467376 6.624920 4.747003 5.262434 7.445821 3.460173 8.837180 7.071543 2.169797 3.908706 9.728841 8.163437 1.093669 3.440971 9.439076 2.184787 7.870427 9.016002 9.381441 9.064803 11.168692 10.690598 8.995094 7.941440 11.525775 11.268960 12.983508 12.553082 4.799165 9.320562 6.095019 5.002645 10.783680 8.153045 0.000000 5.730246 10.452783 8.396195 8.507363 6.192950 4.896904 7.722239 8.034121 9.896267 6.798202 9.156062 10.802671 7.235855 7.045846 4.678024 5.865997 8.313830 3.461253 9.401478 8.659179 3.897989 2.171173 10.607218 9.958313 3.437644 1.094792 10.866487 2.181180 7.264309 8.509350 8.054864 7.060041 10.372544 10.019702 7.545125 6.099233 9.274568 9.122202 11.809561 10.937795 6.004382 9.416444 8.071685 2.510384 11.461240 10.376479 4.351774 0.000000 7.823700 13.191679 6.262444 10.465288 7.714824 8.315203 9.202159 11.667861 10.794896 8.803798 12.914664 12.139442 6.343942 5.434475 7.667636 6.248582 3.950342 8.711385 3.446447 3.440971 8.849869 9.881206 2.182760 2.182916 10.050333 10.979004 1.095744 11.055172 9.419967 8.456973 11.895588 11.619176 10.042325 10.997578 8.638690 9.694733 12.896712 13.826239 12.572695 12.092473 5.979542 4.348060 4.336868 10.016573 2.515003 2.516253 10.312815 11.883355 0.000000 4.931893 12.063355 9.547134 10.039154 7.477115 6.121668 9.061368 9.639190 11.293775 8.356532 10.904132 12.369684 8.291477 7.734425 5.449795 6.369697 8.797805 3.960805 10.079293 8.737495 3.426534 3.439864 11.125400 9.930345 2.172399 2.186559 11.066853 1.094875 8.396610 9.704058 9.432228 8.806851 11.725119 11.217750 9.208873 7.864136 11.194188 10.871276 13.289298 12.656359 6.145668 10.352401 7.911253 4.352640 12.103222 10.087890 2.513791 2.525022 12.004954 0.000000 C22H22ClN3O2 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 0 0 0 373.7072999999997 AuxInfo=1/0/N:27,23,24,26,28,19,20,22,25,7,10,8,9,11,12,16,17,18,14,21,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s1s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1647948 0.0957319 0.0651723 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= 23436 NPrTT= 118994 LenC2= 18449 LenP2D= 55244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.64D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 307 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1624.18674779963 -1623.53040790402 0.656339895610 -1624.14089964566 -0.610491741646 -1624.61650857395 -0.475608928286 -1624.61435640186 0.002152172092 -1624.64904650793 -0.034690106068 -1624.65084283260 -0.001796324673 -1624.65106230450 -0.000219471896 -1624.65110592650 -0.000043622006 -1624.65111149591 -0.000005569408 -1624.65097626626 0.000135229651 -1624.65098193373 -0.000005667475 -1624.65097498299 0.000006950740 -1624.65098608521 -0.000011102211 -1624.65098661107 -0.000000525861 -1624.65098663975 -0.000000028686 -1624.65098664062 -0.000000000869 -1624.65098664067 -0.000000000051 -1624.65098664077 -0.000000000101 -1624.65098664 19 1.617591586828e+03 -8.944489005030e+03 3.132173258490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 402653184 MDV= 402426527 LenX= 402426527 LenY= 402315862 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652348 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= 650000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 9.80D+02 1.32D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 4.24D+02 4.42D+00. 150 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 9.77D-01 6.07D-02. 150 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 6.02D-04 1.31D-03. 113 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.24D-07 2.30D-05. 11 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.12D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 3.26D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 727 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.618 8.160 390.755 40.059 14.129 180.140 569.740 -1.052 746.424 124.783 24.219 340.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9943.600S 2017-11-19T14:04:39.000+01:00 -100.71594 -18.75624 -18.74032 -14.09202 -14.05736 -13.99623 -10.01177 -9.98294 -9.96716 -9.94785 -9.94663 -9.93803 -9.93675 -9.93649 -9.93542 -9.93224 -9.93019 -9.92717 -9.92710 -9.92566 -9.92505 -9.92293 -9.92133 -9.91274 -9.91247 -9.91149 -9.90861 -9.90531 -9.19498 -7.02061 -7.00716 -7.00668 -0.98158 -0.93270 -0.92962 -0.84290 -0.82848 -0.80029 -0.78704 -0.77127 -0.75103 -0.71513 -0.69775 -0.68728 -0.68502 -0.67932 -0.67738 -0.63692 -0.61405 -0.59717 -0.58582 -0.57276 -0.56513 -0.55160 -0.54411 -0.53429 -0.50316 -0.49536 -0.48871 -0.46513 -0.45982 -0.44594 -0.43405 -0.43136 -0.42611 -0.42113 -0.41898 -0.41683 -0.41474 -0.40909 -0.40247 -0.39607 -0.39446 -0.38606 -0.37620 -0.37545 -0.37163 -0.36541 -0.35594 -0.35096 -0.34915 -0.34489 -0.33881 -0.33424 -0.32932 -0.32709 -0.32102 -0.31363 -0.31164 -0.30427 -0.30175 -0.29819 -0.29014 -0.27671 -0.26817 -0.25582 -0.25408 -0.23707 -0.23035 -0.22776 -0.20786 -0.20246 -0.19977 -0.17056 -0.10797 -0.07577 -0.05861 -0.04451 -0.03999 -0.03163 -0.01905 0.04966 0.05471 0.07597 0.07970 0.09060 0.09167 0.09693 0.09833 0.10100 0.10301 0.10683 0.11323 0.11872 0.12191 0.12595 0.12975 0.13083 0.13366 0.13460 0.13803 0.14319 0.14981 0.15070 0.15741 0.15793 0.16376 0.17127 0.17434 0.17975 0.18252 0.18801 0.19272 0.19483 0.19979 0.20432 0.20915 0.21251 0.21404 0.21865 0.21966 0.22231 0.22689 0.23103 0.23953 0.24575 0.24997 0.25399 0.25725 0.26406 0.27131 0.28182 0.28576 0.28967 0.29419 0.30195 0.30596 0.30982 0.31373 0.31869 0.32237 0.32459 0.32859 0.33206 0.33290 0.34081 0.34384 0.34814 0.35108 0.35405 0.35917 0.36199 0.36482 0.36934 0.36991 0.37387 0.37729 0.37968 0.38069 0.38679 0.39137 0.39361 0.39580 0.40115 0.40436 0.40996 0.41429 0.41814 0.42228 0.42778 0.43324 0.43840 0.44551 0.45679 0.45753 0.46287 0.47429 0.48581 0.48751 0.49167 0.50019 0.50142 0.51044 0.53002 0.53175 0.53566 0.53721 0.55403 0.56419 0.57952 0.58806 0.59147 0.60380 0.61093 0.61837 0.62570 0.63021 0.65593 0.65618 0.66511 0.68085 0.68694 0.69247 0.70029 0.70248 0.72242 0.73868 0.74430 0.75654 0.76939 0.78467 0.80732 0.82571 0.84377 0.85753 0.86641 0.87085 0.88366 0.88982 0.90014 0.90306 0.90946 0.91761 0.92800 0.93327 0.94041 0.94177 0.95165 0.95790 0.97216 0.98632 0.99490 1.00156 1.01059 1.02747 1.03448 1.04207 1.05837 1.06318 1.07671 1.09245 1.10494 1.11518 1.12243 1.13234 1.13718 1.14527 1.14763 1.15501 1.16798 1.17790 1.18404 1.20146 1.21173 1.22230 1.23870 1.27341 1.28633 1.29818 1.33337 1.34139 1.37316 1.45062 1.47108 1.48489 1.48837 1.50173 1.56241 1.70857 1.74100 5.87549 5.90203 5.94219 8.83615 22.25197 22.37801 22.46161 22.47155 22.51133 22.53628 22.54981 22.55189 22.55233 22.58573 22.59523 22.60141 22.62727 22.64649 22.64896 22.65232 22.66701 22.68066 22.70111 22.74687 22.75821 22.77834 31.44457 31.52975 31.53866 41.52510 41.57749 217.74412 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 48 49 50 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.057313 -0.247590 -0.283541 -0.095139 -0.207463 -0.032613 -0.351067 -0.337899 -0.351679 -0.361364 -0.318715 -0.314205 0.137817 0.183390 0.017820 -0.363401 0.326593 0.459387 -0.363326 -0.389211 -0.327564 -0.364872 -0.240240 -0.244841 -0.234898 -0.234897 -0.236015 -0.224712 0.199923 0.255560 0.198289 0.204869 0.220638 0.192547 0.252768 0.236584 0.192529 0.213783 0.214237 0.193540 0.270529 0.287782 0.239882 0.261966 0.229262 0.228011 0.258396 0.236431 0.231034 0.238998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.057313 -0.247590 -0.283541 -0.095139 -0.207463 -0.032613 0.104416 0.065260 0.061505 0.127988 0.087598 0.093572 0.137817 0.183390 0.017820 -0.092872 0.326593 0.459387 -0.075545 -0.149329 -0.327564 -0.102906 -0.010978 -0.016830 0.023498 0.001534 -0.004980 0.014286 0.00000 1.14642659e+00 -9.35293576e-01 -4.10393265e-01 3.27617609e+02 8.16049387e+00 3.90754856e+02 4.00593516e+01 1.41286637e+01 1.80139908e+02 -7.2318 -0.0012 0.0011 0.0014 2.1375 3.4560 11.6342 20.6914 23.4893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5158 20.6102 23.4791 30.0748 40.1875 56.2398 59.6134 75.3055 81.8659 108.7719 114.8631 159.6038 171.8433 181.1670 211.4310 235.7476 240.7212 250.7626 269.8955 305.4188 315.6237 323.2111 349.1273 366.4433 375.6713 393.2161 396.4746 402.1965 429.5009 440.1631 453.6297 467.6945 480.1795 516.5620 544.4592 570.7043 596.7375 614.4553 615.2042 623.0922 645.5091 654.6525 686.7205 695.3826 725.8947 746.1990 756.1554 766.0961 771.3126 786.1187 792.4911 808.6006 839.4386 841.5642 849.6235 868.8737 895.8175 911.3417 915.2882 931.9793 953.0469 977.3236 987.8936 987.9580 995.1692 998.5796 1001.8206 1018.2588 1026.2612 1027.8112 1037.7179 1042.0529 1052.4030 1076.6136 1081.4941 1090.8896 1095.0315 1109.1171 1123.3704 1133.4305 1141.2833 1173.7298 1175.8261 1189.2694 1193.2885 1203.2705 1234.4883 1243.7540 1251.0779 1265.9444 1271.2011 1288.4544 1296.5455 1314.1860 1316.0796 1324.0391 1333.6407 1338.2134 1347.2001 1360.3158 1361.8318 1367.4825 1370.6511 1385.5030 1387.3375 1416.9091 1434.4734 1436.6736 1442.6118 1447.6631 1451.2641 1458.7864 1464.5651 1469.8053 1483.6725 1488.5336 1559.1064 1567.0278 1578.1283 1598.6525 1606.2166 1610.8955 2865.7693 2871.9328 2890.0148 2954.3580 2959.1951 3031.7292 3037.2139 3051.8570 3057.8941 3080.4176 3084.0852 3123.7366 3128.9225 3132.6915 3140.4444 3146.1034 3154.8865 3162.3478 3167.9793 3176.2410 3178.0296 3188.3260 3.3260 4.7286 7.5222 6.8968 4.1654 5.0691 5.0260 7.3530 4.1655 4.8619 4.8447 6.7104 5.1643 6.2926 3.3137 2.0513 4.6788 4.4871 4.8731 4.6782 3.5092 3.1988 5.5442 4.0507 3.7531 5.3611 2.4428 2.8466 6.7194 4.7216 3.5517 2.8215 5.3477 4.3388 4.1473 3.5875 6.7104 5.6756 2.7994 4.8933 5.6320 5.7406 6.1738 1.7683 3.4985 2.9297 3.1117 1.6755 3.2305 2.5891 1.5262 3.5313 3.6078 1.7156 1.3937 1.4013 2.5820 3.8158 1.5268 1.5662 1.3841 1.3902 1.4965 3.8894 2.5165 1.5413 2.6943 4.6761 3.0186 2.2922 2.3209 3.6075 1.9703 2.8088 2.9599 1.6435 2.5095 2.4300 1.6683 2.5628 2.5694 1.0596 1.0550 1.2473 1.6632 1.1564 2.5958 1.5178 2.5178 1.6760 1.3122 1.3810 1.3466 1.4233 1.3034 1.4576 1.3869 1.8227 1.3049 4.0479 1.5064 4.0866 1.2645 4.5348 1.4078 2.5014 1.3302 2.1906 1.0832 1.0855 1.0995 1.0990 3.7933 2.8937 1.0954 2.5046 6.1676 6.2590 5.5231 8.7733 7.2084 5.9387 1.0705 1.0695 1.0698 1.0664 1.0663 1.0885 1.0910 1.0703 1.0765 1.0963 1.0981 1.0853 1.1072 1.0886 1.0859 1.0942 1.0905 1.0997 1.0949 1.0916 1.1004 1.0952 0.0002 0.0012 0.0024 0.0037 0.0040 0.0094 0.0105 0.0246 0.0164 0.0339 0.0377 0.1007 0.0899 0.1217 0.0873 0.0672 0.1597 0.1662 0.2091 0.2571 0.2060 0.1969 0.3982 0.3205 0.3121 0.4884 0.2262 0.2713 0.7303 0.5390 0.4306 0.3636 0.7265 0.6821 0.7243 0.6884 1.4079 1.2625 0.6242 1.1193 1.3827 1.4495 1.7154 0.5038 1.0861 0.9611 1.0482 0.5794 1.1323 0.9427 0.5647 1.3604 1.4979 0.7159 0.5928 0.6233 1.2208 1.8672 0.7536 0.8015 0.7407 0.7824 0.8605 2.2367 1.4684 0.9055 1.5932 2.8566 1.8731 1.4267 1.4725 2.3080 1.2858 1.9182 2.0397 1.1523 1.7729 1.7612 1.2404 1.9398 1.9718 0.8600 0.8594 1.0394 1.3953 0.9864 2.3308 1.3834 2.3219 1.5826 1.2493 1.3508 1.3337 1.4483 1.3301 1.5056 1.4533 1.9231 1.3954 4.4133 1.6460 4.5025 1.3997 5.1289 1.5964 2.9588 1.6127 2.6640 1.3282 1.3403 1.3644 1.3780 4.7939 3.6832 1.4206 3.2697 8.8332 9.0554 8.1044 13.2106 10.9571 9.0798 5.1797 5.1973 5.2642 5.4841 5.5016 5.8946 5.9295 5.8731 5.9310 6.1293 6.1536 6.2397 6.3863 6.2944 6.3101 6.3808 6.3952 6.4798 6.4745 6.4886 6.5483 6.5597 0.0303 0.0926 0.1751 1.0598 0.0708 0.2997 0.7978 2.7959 0.5003 0.4123 1.1371 0.9328 1.0687 1.5401 6.9614 3.3166 3.1039 1.2409 3.8608 1.2945 2.6451 14.0360 1.6422 3.3415 2.3648 10.2815 3.1542 0.0944 11.8332 0.2251 8.3282 0.6979 3.4565 0.2639 25.8286 3.8201 17.8808 4.9481 20.4615 6.6930 6.8908 2.8653 10.1896 46.6803 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