Gaussian 09 GINC-KIMIK2069 CBGUSER 000299925 EM64L-G09RevD.01 27-Apr-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 415.72079999999966 0 1 AuxInfo=1/0/N:13,14,24,31,22,23,29,30,20,21,27,28,8,15,19,25,10,17,26,11,9,16,12,18,1,6,7,4,2,5,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:60ClO1OO1O1NNCCCCC3CCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s6;s2s6s9;s10;s10;s11;s4s11;s15;s3s5s7;s1s16;s17;s17;s20;s21;s22s23;s3;s25;s26;s26;s27;s28;s29s30;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s15;s15;s7;s19;s19;s20;s21;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1022.inp" -scrdir="/scratch/" chk=000299925.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 000299925 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 19 12 18 25 16 18 11 12 43 9 18 46 9 10 32 33 12 34 13 14 35 15 16 36 37 38 39 40 41 42 17 44 45 19 20 21 47 48 22 49 23 50 24 51 24 52 53 26 54 55 27 28 29 56 30 57 31 58 31 59 60 1.8632 1.2806 1.3931 1.5045 1.2495 1.257 1.474 1.3859 1.0313 1.4716 1.3585 1.0218 1.5425 1.5514 1.1083 1.1054 1.552 1.1079 1.5477 1.5476 1.111 1.5511 1.5577 1.1061 1.1072 1.1055 1.1056 1.1054 1.107 1.1062 1.5213 1.106 1.1051 1.5262 1.4197 1.4194 1.105 1.1016 1.4135 1.0985 1.4126 1.0979 1.414 1.0965 1.4164 1.096 1.0959 1.5112 1.102 1.1029 1.4179 1.4193 1.4134 1.0961 1.412 1.0969 1.4145 1.0955 1.4156 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 11 11 12 9 9 18 9 9 9 10 10 32 7 7 7 8 8 12 8 8 8 13 13 14 6 6 6 15 15 16 2 2 6 10 10 10 37 37 38 10 10 10 40 40 41 11 11 11 17 17 44 4 4 11 15 15 20 3 3 5 1 1 1 16 16 47 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 3 3 3 26 26 54 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 3 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 25 12 43 43 18 46 46 10 32 33 32 33 33 8 12 34 12 34 34 13 14 35 14 35 35 15 16 36 16 36 36 6 9 9 37 38 39 38 39 39 40 41 42 41 42 42 17 44 45 44 45 45 11 19 19 20 21 21 5 7 7 16 47 48 47 48 48 22 49 49 23 50 50 24 51 51 24 52 52 23 53 53 26 54 55 54 55 55 27 28 28 29 56 56 30 57 57 31 58 58 31 59 59 30 60 60 115.1141 122.4155 119.3035 118.2727 121.7949 119.2292 118.7066 115.0622 108.7458 107.6453 110.1341 109.4177 105.3659 110.6117 111.0177 106.9623 111.9092 109.7981 106.3283 112.2211 109.4251 108.9049 110.5694 107.7901 107.8051 112.1581 107.1638 105.7538 111.8961 110.5659 109.0431 123.9164 123.7416 112.3034 110.6642 110.6591 112.355 107.7005 107.9937 107.2813 111.0771 110.6779 111.5005 107.7689 107.9637 107.6955 112.2821 107.1566 108.9027 110.5199 111.2708 106.4566 122.1931 124.8451 112.9572 120.8356 120.5928 118.5504 124.9423 110.8838 124.1739 113.6193 106.6803 108.1157 109.084 111.0809 108.0317 120.8464 119.6839 119.4642 120.8189 119.5444 119.6357 120.0966 119.5244 120.3771 120.1142 119.8691 120.0163 119.5729 120.2645 120.1616 111.3269 102.6758 107.9952 112.3875 111.5862 110.4495 120.1756 120.5983 119.2147 120.4102 119.2921 120.296 120.4573 119.5088 120.0338 120.0439 119.9147 120.0413 120.0047 120.0212 119.9728 119.8681 120.0921 120.0398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 25 25 18 18 18 12 12 12 43 43 43 11 11 43 43 18 18 18 46 46 46 9 9 46 46 10 10 10 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 7 7 8 8 34 34 8 8 8 14 14 14 35 35 35 8 8 8 13 13 13 35 35 35 6 6 6 16 16 16 36 36 36 6 6 15 15 36 36 11 11 44 44 45 45 4 4 4 11 11 11 15 15 21 21 15 15 20 20 17 17 49 49 17 17 50 50 20 20 51 51 21 21 52 52 3 3 54 54 55 55 25 25 28 28 25 25 27 27 26 26 56 56 26 26 57 57 27 27 58 58 28 28 59 59 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 18 18 25 25 25 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 5 7 26 54 55 15 16 36 15 16 36 2 9 2 9 8 12 34 8 12 34 3 5 3 5 7 12 34 7 12 34 7 12 34 13 14 35 13 14 35 13 14 35 2 6 2 6 2 6 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 44 45 17 44 45 17 44 45 4 19 4 19 4 19 20 21 20 21 20 21 1 47 48 1 47 48 22 49 22 49 23 50 23 50 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 53 27 28 27 28 27 28 29 56 29 56 30 57 30 57 31 58 31 58 31 59 31 59 30 60 30 60 29 60 29 60 -3.3436 176.6549 95.0295 -144.5133 -27.796 134.9681 -101.856 14.3719 -43.9651 79.2108 -164.5612 4.7139 -177.476 -176.3425 1.4677 150.4484 -84.6913 30.9074 -23.5105 101.3497 -143.0515 -168.817 11.1815 5.1725 -174.8291 -62.2847 173.3631 55.5335 61.77 -62.5823 179.5882 175.4477 51.0955 -66.7341 -60.5183 176.3543 58.7414 176.1621 53.0347 -64.5782 60.7906 -62.3368 -179.9497 -122.8253 59.3601 1.3002 -176.5144 121.1838 -56.6309 -56.7432 -176.0499 64.0598 65.738 -53.5687 -173.459 -176.6541 64.0391 -55.8511 -177.3641 62.9632 -56.8954 58.535 -61.1377 179.0037 -59.0636 -178.7363 61.4051 -68.0489 170.4198 55.6422 171.4811 49.9498 -64.8278 49.7199 -71.8114 173.411 -95.8532 83.4062 27.4844 -153.2563 150.1166 -30.6241 96.0914 -82.2094 -144.3211 37.3781 -26.2674 155.4318 13.2479 -105.6193 135.4073 -165.9884 75.1444 -43.829 -178.1425 2.7173 0.1923 -178.948 178.1121 -2.2523 -0.2269 179.4087 0.0316 -179.4739 179.1737 -0.3317 0.0379 179.8013 -179.5973 0.166 -0.2236 -179.8519 179.2776 -0.3507 0.1893 179.818 -179.5737 0.0549 -105.3461 75.8927 140.0974 -38.6638 15.3934 -163.3678 -178.8332 1.648 -0.0549 -179.5737 179.0967 -0.8232 0.3237 -179.5962 -0.1711 179.9513 179.3428 -0.5348 -0.366 -179.9407 179.5535 -0.0212 0.1303 -179.8712 -179.9923 0.0062 0.1371 -179.8614 179.7119 -0.2865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 360 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 60 60 60 1.00e+00 60 T 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= 30876 NPrTT= 155583 LenC2= 25595 LenP2D= 75814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 8.95D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00212 0.00224 0.00230 0.00231 0.00247 0.00308 0.00348 0.00473 0.00534 0.00684 0.00818 0.00997 0.01247 0.01292 0.01369 0.01453 0.01794 0.01859 0.01866 0.01875 0.01886 0.01888 0.01889 0.01896 0.01897 0.01899 0.01902 0.01904 0.01906 0.01908 0.01921 0.01926 0.02494 0.02704 0.02743 0.03269 0.03497 0.03748 0.04105 0.04227 0.04349 0.04637 0.04725 0.04768 0.04838 0.05103 0.05297 0.05372 0.05393 0.05462 0.05486 0.05735 0.06327 0.06783 0.06901 0.06946 0.07105 0.07364 0.08707 0.09041 0.11173 0.11900 0.12498 0.12969 0.14237 0.15788 0.15973 0.15987 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16006 0.16011 0.16017 0.16063 0.16153 0.16191 0.16747 0.16930 0.17987 0.18777 0.19340 0.20324 0.21501 0.21814 0.21994 0.22004 0.22004 0.22009 0.22151 0.22368 0.22577 0.23436 0.23481 0.23667 0.24411 0.24789 0.25095 0.25205 0.25392 0.25470 0.25917 0.26865 0.27152 0.27235 0.27756 0.27854 0.27995 0.28102 0.28358 0.29806 0.30225 0.31516 0.31972 0.32499 0.32788 0.32850 0.32899 0.32920 0.33005 0.33012 0.33038 0.33078 0.33083 0.33087 0.33132 0.33135 0.33160 0.33380 0.33399 0.33551 0.33643 0.33827 0.33920 0.34030 0.34102 0.34134 0.34141 0.34161 0.34162 0.34183 0.34187 0.35470 0.39430 0.39512 0.39530 0.39647 0.40962 0.42547 0.42824 0.42880 0.42959 0.43239 0.43291 0.43534 0.43592 0.44064 0.44962 0.47655 0.48016 0.54071 0.69918 0.75489 0.82748 0.83425 RFO step: Lambda=-6.10731437D-08. 1 2 0.00098772 0.00000071 0.00000029 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.52376 2.40018 2.63890 2.85249 2.36430 2.40288 2.78655 2.61226 1.95398 2.79589 2.58923 1.93034 2.91177 2.93132 2.09492 2.08954 2.94638 2.09279 2.92519 2.92416 2.09909 2.92874 2.93631 2.09359 2.09241 2.08908 2.08931 2.08903 2.09204 2.09042 2.87728 2.09153 2.08771 2.88778 2.67752 2.68295 2.08804 2.07971 2.67253 2.07095 2.66778 2.07470 2.67065 2.07091 2.67444 2.07104 2.07113 2.85811 2.08132 2.08421 2.68167 2.68121 2.67029 2.07003 2.66919 2.07330 2.67348 2.07018 2.67391 2.07028 2.07034 2.01533 2.12395 2.08813 2.06983 2.13156 2.08039 2.07113 2.00631 1.89849 1.87854 1.92138 1.91197 1.83935 1.92767 1.95511 1.85783 1.93710 1.92353 1.85973 1.95842 1.91065 1.89805 1.92966 1.88155 1.88355 1.96383 1.87370 1.83864 1.96027 1.92406 1.89807 2.14366 2.14707 1.99208 1.93151 1.93148 1.96102 1.87982 1.88476 1.87218 1.93875 1.93174 1.94576 1.88090 1.88447 1.87968 1.95342 1.87322 1.90513 1.93164 1.94083 1.85579 2.13810 2.17269 1.97239 2.11492 2.10001 2.06812 2.17260 1.93964 2.17092 1.98053 1.85681 1.88291 1.90171 1.94410 1.89415 2.10833 2.08835 2.08644 2.11053 2.08775 2.08489 2.09809 2.08493 2.10015 2.09593 2.09244 2.09481 2.08535 2.10037 2.09746 1.96933 1.77828 1.87871 1.95421 1.94668 1.92879 2.10090 2.10191 2.08019 2.10076 2.07905 2.10328 2.10318 2.08578 2.09422 2.09607 2.09183 2.09529 2.09412 2.09475 2.09430 2.09203 2.09628 2.09488 -0.00722 3.12619 1.47610 -2.70872 -0.67932 2.19835 -1.91939 0.10147 -0.88817 1.27728 -2.98505 0.12269 -3.04740 -3.07342 0.03967 2.63558 -1.47866 0.54755 -0.48994 1.67901 -2.57797 -3.00590 0.12753 0.11970 -3.03006 -1.08780 3.01614 0.96011 1.07531 -1.10393 3.12322 3.05994 0.88070 -1.17534 -1.06861 3.06533 1.01128 3.06363 0.91438 -1.13967 1.04873 -1.10052 3.12862 -2.16393 1.00623 -0.00025 -3.11328 2.09419 -1.01883 -1.00464 -3.08715 1.10373 1.13388 -0.94864 -3.04093 -3.09418 1.10649 -0.98581 -3.10682 1.08762 -1.00419 1.01018 -1.07856 3.11281 -1.04371 -3.13246 1.05891 -1.15661 3.00395 0.99954 3.00983 0.88721 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0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 -0.00009 0.00013 0.00010 -0.00007 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00003 -0.00004 0.00010 0.00007 -0.00002 -0.00001 -0.00010 -0.00007 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00008 -0.00008 -0.00002 0.00006 0.00015 -0.00004 0.00002 -0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00007 0.00000 -0.00002 -0.00003 -0.00005 -0.00005 0.00010 -0.00005 -0.00007 0.00007 0.00000 -0.00004 0.00008 -0.00004 0.00005 0.00004 0.00011 -0.00002 -0.00007 -0.00013 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00015 0.00002 -0.00004 -0.00008 -0.00003 -0.00002 0.00009 -0.00010 0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00019 -0.00011 -0.00073 -0.00073 -0.00076 0.00122 0.00119 0.00110 0.00023 0.00020 0.00011 -0.00050 -0.00008 0.00047 0.00089 0.00003 0.00006 0.00002 0.00112 0.00115 0.00112 0.00075 0.00082 -0.00034 -0.00027 -0.00092 -0.00101 -0.00087 -0.00090 -0.00099 -0.00085 -0.00094 -0.00104 -0.00089 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00089 -0.00130 -0.00088 -0.00129 -0.00096 -0.00138 -0.00035 -0.00038 -0.00039 -0.00032 -0.00035 -0.00037 -0.00032 -0.00035 -0.00037 -0.00023 -0.00024 -0.00023 -0.00019 -0.00020 -0.00019 -0.00020 -0.00020 -0.00020 0.00047 0.00043 0.00046 0.00059 0.00055 0.00057 0.00049 0.00046 0.00048 -0.00023 -0.00027 -0.00035 -0.00039 -0.00015 -0.00019 0.00079 0.00064 0.00088 0.00074 0.00078 0.00064 -0.00076 -0.00084 -0.00063 -0.00073 -0.00081 -0.00060 -0.00012 -0.00017 0.00003 -0.00003 0.00011 0.00010 -0.00003 -0.00004 0.00001 -0.00007 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00004 0.00006 0.00003 0.00001 0.00004 0.00001 0.00045 0.00054 0.00039 0.00047 0.00049 0.00058 0.00005 0.00019 -0.00004 0.00010 -0.00005 -0.00009 0.00003 0.00000 0.00005 0.00007 -0.00009 -0.00008 -0.00003 -0.00006 0.00000 -0.00003 -0.00005 -0.00002 -0.00007 -0.00004 0.00004 0.00001 0.00007 0.00003 3.52371 2.40028 2.63876 2.85246 2.36429 2.40282 2.78659 2.61221 1.95397 2.79591 2.58913 1.93034 2.91174 2.93133 2.09494 2.08952 2.94640 2.09281 2.92519 2.92415 2.09910 2.92869 2.93634 2.09356 2.09240 2.08908 2.08931 2.08903 2.09203 2.09042 2.87730 2.09156 2.08772 2.88768 2.67753 2.68295 2.08806 2.07975 2.67254 2.07097 2.66777 2.07470 2.67065 2.07091 2.67446 2.07104 2.07113 2.85809 2.08132 2.08421 2.68167 2.68121 2.67028 2.07003 2.66920 2.07331 2.67348 2.07018 2.67390 2.07027 2.07035 2.01538 2.12396 2.08804 2.06995 2.13165 2.08032 2.07109 2.00631 1.89850 1.87850 1.92139 1.91200 1.83933 1.92763 1.95521 1.85790 1.93708 1.92352 1.85962 1.95835 1.91069 1.89807 1.92969 1.88155 1.88354 1.96375 1.87362 1.83863 1.96034 1.92420 1.89803 2.14368 2.14701 1.99213 1.93149 1.93149 1.96101 1.87985 1.88474 1.87218 1.93875 1.93175 1.94574 1.88090 1.88448 1.87968 1.95345 1.87329 1.90513 1.93162 1.94080 1.85573 2.13805 2.17279 1.97234 2.11485 2.10008 2.06812 2.17255 1.93972 2.17088 1.98058 1.85685 1.88302 1.90169 1.94403 1.89402 2.10834 2.08833 2.08645 2.11052 2.08776 2.08489 2.09809 2.08492 2.10016 2.09595 2.09244 2.09480 2.08534 2.10038 2.09745 1.96948 1.77830 1.87867 1.95413 1.94666 1.92877 2.10099 2.10181 2.08020 2.10073 2.07903 2.10332 2.10319 2.08579 2.09420 2.09609 2.09181 2.09528 2.09409 2.09476 2.09431 2.09203 2.09626 2.09489 -0.00741 3.12608 1.47537 -2.70945 -0.68008 2.19957 -1.91820 0.10257 -0.88794 1.27749 -2.98494 0.12219 -3.04749 -3.07295 0.04056 2.63561 -1.47861 0.54757 -0.48881 1.68015 -2.57685 -3.00515 0.12835 0.11936 -3.03033 -1.08872 3.01513 0.95925 1.07441 -1.10492 3.12238 3.05899 0.87966 -1.17623 -1.06859 3.06534 1.01127 3.06363 0.91437 -1.13970 1.04874 -1.10052 3.12859 -2.16482 1.00492 -0.00113 -3.11457 2.09323 -1.02021 -1.00498 -3.08753 1.10334 1.13356 -0.94899 -3.04130 -3.09450 1.10613 -0.98618 -3.10706 1.08738 -1.00443 1.00999 -1.07876 3.11262 -1.04392 -3.13266 1.05871 -1.15614 3.00439 0.99999 3.01042 0.88776 -1.11663 0.89069 -1.23197 3.04682 -1.80199 1.34223 0.36551 -2.77345 2.50015 -0.63882 1.86678 -1.25688 -2.32765 0.83188 -0.26913 2.89039 0.34110 -1.72410 2.47022 -2.80317 1.41481 -0.67405 -3.11930 0.03386 0.00468 -3.12534 3.12079 -0.02614 -0.00335 3.13291 -0.00200 -3.13718 3.12804 -0.00714 -0.00068 3.13884 -3.13695 0.00258 -0.00210 -3.13823 3.13302 -0.00311 0.00343 3.13957 -3.13610 0.00005 -1.71901 1.44347 2.56991 -0.55080 0.39832 -2.72239 -3.12376 0.03311 -0.00280 -3.12911 3.12842 -0.01125 0.00747 -3.13221 -0.00230 3.13905 3.12380 -0.01804 -0.00702 3.14073 3.13264 -0.00279 0.00279 -3.13892 -3.13856 0.00292 0.00185 -3.13963 3.13728 -0.00420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.005016 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225525e-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 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 19 12 18 25 16 18 11 12 43 9 18 46 9 10 32 33 12 34 13 14 35 15 16 36 37 38 39 40 41 42 17 44 45 19 20 21 47 48 22 49 23 50 24 51 24 52 53 26 54 55 27 28 29 56 30 57 31 58 31 59 60 1.8647 1.2701 1.3964 1.5095 1.2511 1.2715 1.4746 1.3824 1.034 1.4795 1.3702 1.0215 1.5408 1.5512 1.1086 1.1057 1.5592 1.1075 1.5479 1.5474 1.1108 1.5498 1.5538 1.1079 1.1073 1.1055 1.1056 1.1055 1.1071 1.1062 1.5226 1.1068 1.1048 1.5281 1.4169 1.4198 1.1049 1.1005 1.4142 1.0959 1.4117 1.0979 1.4132 1.0959 1.4153 1.0959 1.096 1.5124 1.1014 1.1029 1.4191 1.4188 1.4131 1.0954 1.4125 1.0971 1.4147 1.0955 1.415 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 11 11 12 9 9 18 9 9 9 10 10 32 7 7 7 8 8 12 8 8 8 13 13 14 6 6 6 15 15 16 2 2 6 10 10 10 37 37 38 10 10 10 40 40 41 11 11 11 17 17 44 4 4 11 15 15 20 3 3 5 1 1 1 16 16 47 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 3 3 3 26 26 54 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 3 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 25 12 43 43 18 46 46 10 32 33 32 33 33 8 12 34 12 34 34 13 14 35 14 35 35 15 16 36 16 36 36 6 9 9 37 38 39 38 39 39 40 41 42 41 42 42 17 44 45 44 45 45 11 19 19 20 21 21 5 7 7 16 47 48 47 48 48 22 49 49 23 50 50 24 51 51 24 52 52 23 53 53 26 54 55 54 55 55 27 28 28 29 56 56 30 57 57 31 58 58 31 59 59 30 60 60 115.47 121.6935 119.6411 118.5922 122.1292 119.1977 118.6668 114.9529 108.7756 107.6322 110.0872 109.5476 105.3872 110.4474 112.0195 106.4457 110.9877 110.2101 106.5545 112.2091 109.4724 108.7504 110.5615 107.8049 107.9193 112.5193 107.3549 105.3465 112.3154 110.2403 108.7514 122.8229 123.018 114.1378 110.6671 110.6654 112.3582 107.706 107.9886 107.2679 111.082 110.6808 111.4836 107.7677 107.9724 107.6975 111.9228 107.3277 109.1559 110.6748 111.2014 106.3288 122.5041 124.4861 113.0096 121.1761 120.3216 118.4944 124.4806 111.1332 124.3844 113.4759 106.3874 107.8827 108.96 111.3889 108.5268 120.7986 119.6537 119.5443 120.9246 119.6193 119.4554 120.212 119.4575 120.3295 120.0882 119.8878 120.0238 119.4815 120.3422 120.1756 112.8345 101.8878 107.6421 111.9682 111.5367 110.5114 120.3725 120.4307 119.1862 120.3644 119.1208 120.509 120.5035 119.5064 119.99 120.0959 119.8531 120.0511 119.984 120.0203 119.9948 119.8645 120.1078 120.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 25 25 18 18 18 12 12 12 43 43 43 11 11 43 43 18 18 18 46 46 46 9 9 46 46 10 10 10 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 7 7 8 8 34 34 8 8 8 14 14 14 35 35 35 8 8 8 13 13 13 35 35 35 6 6 6 16 16 16 36 36 36 6 6 15 15 36 36 11 11 44 44 45 45 4 4 4 11 11 11 15 15 21 21 15 15 20 20 17 17 49 49 17 17 50 50 20 20 51 51 21 21 52 52 3 3 54 54 55 55 25 25 28 28 25 25 27 27 26 26 56 56 26 26 57 57 27 27 58 58 28 28 59 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 18 18 25 25 25 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 5 7 26 54 55 15 16 36 15 16 36 2 9 2 9 8 12 34 8 12 34 3 5 3 5 7 12 34 7 12 34 7 12 34 13 14 35 13 14 35 13 14 35 2 6 2 6 2 6 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 44 45 17 44 45 17 44 45 4 19 4 19 4 19 20 21 20 21 20 21 1 47 48 1 47 48 22 49 22 49 23 50 23 50 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 53 27 28 27 28 27 28 29 56 29 56 30 57 30 57 31 58 31 58 31 59 31 59 30 60 30 60 29 60 29 -0.4138 179.1177 84.5743 -155.198 -38.9221 125.9559 -109.9727 5.8136 -50.8884 73.1829 -171.0308 7.0297 -174.6033 -176.0939 2.2731 151.0075 -84.7211 31.3723 -28.0714 96.1999 -147.7067 -172.2254 7.3067 6.8583 -173.6097 -62.3264 172.8123 55.0104 61.6107 -63.2506 178.9475 175.3215 50.4601 -67.3418 -61.2268 175.6303 57.9421 175.5328 52.39 -65.2983 60.0875 -63.0553 179.2565 -123.9841 57.6526 -0.0144 -178.3777 119.9884 -58.3749 -57.5613 -176.8809 63.2393 64.9667 -54.3529 -174.2327 -177.2835 63.397 -56.4828 -178.0077 62.316 -57.536 57.8793 -61.797 178.351 -59.8004 -179.4766 60.6713 -66.2688 172.1138 57.2693 172.4507 50.8334 -64.0111 51.0045 -70.6128 174.5426 -103.2329 76.9194 20.9626 -158.8851 143.2567 -36.591 106.9136 -72.0506 -133.4149 47.6208 -15.465 165.5707 19.5876 -98.7354 141.5695 -160.5682 81.1088 -38.5864 -178.716 1.9503 0.2667 -179.067 178.8016 -1.5035 -0.1901 179.5048 -0.115 -179.7434 179.2194 -0.4089 -0.039 179.8426 -179.7343 0.1473 -0.1183 -179.8067 179.5068 -0.1816 0.1943 179.8832 -179.6871 0.0018 -98.5181 82.6734 147.2228 -31.5857 22.794 -156.0145 -178.981 1.8861 -0.1578 -179.2907 179.2483 -0.64 0.4258 -179.4625 -0.1347 179.8502 178.986 -1.0291 -0.4005 179.9541 179.4872 -0.1582 0.1628 -179.8456 -179.8221 0.1695 0.1036 -179.888 179.7491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.05271 0.00017 -0.00033 0.00001 0.00047 0.02134 0.00301 -0.00081 -0.00109 -0.00078 -0.01036 -0.00104 0.00031 -0.00125 -0.00477 0.00662 0.00358 0.00021 0.00033 0.00002 0.00001 -0.00018 -0.00001 -0.00160 0.00023 -0.00063 0.00116 0.01260 0.00079 0.00051 0.00065 -0.00095 0.00012 0.00033 0.00002 0.00009 0.00000 -0.00018 0.00000 -0.00005 0.00001 -0.00009 0.00001 -0.00010 0.00002 0.00001 0.00068 -0.00002 0.00007 0.00021 -0.00074 0.00012 0.00276 0.00091 0.00086 0.00165 -0.00038 0.00001 -0.00028 -0.00003 -0.00011 0.00009 -0.00015 0.00051 0.00057 0.00001 0.00001 0.00008 -0.00001 0.00003 -0.00001 -0.00045 0.00050 0.00088 0.00020 0.00099 -0.00123 -0.00573 -0.00130 -0.00030 -0.00067 0.00150 0.00207 -0.00118 0.00003 0.00227 0.00436 -0.00232 -0.00851 0.00072 -0.00248 -0.00016 -0.00315 0.00130 0.00169 0.00446 -0.00292 0.00264 -0.00535 0.00274 0.01317 0.05472 0.02145 -0.01416 0.01717 -0.00015 0.00260 -0.05851 0.03689 0.00403 0.00506 -0.00993 -0.02637 -0.00146 -0.02123 0.01544 -0.01484 -0.02095 0.06592 0.09003 0.02234 0.00994 0.01573 0.01212 -0.02362 -0.00132 0.01067 0.01948 -0.01969 0.01855 -0.00946 0.01106 0.07011 -0.07400 0.13400 -0.00870 -0.00429 0.01008 0.00407 0.00481 0.00498 0.00208 -0.02753 0.01195 -0.00116 0.00932 0.01168 -0.00075 -0.00015 -0.00364 -0.00209 -0.00255 -0.00230 -0.00055 -0.00116 0.00643 -0.00067 -0.00807 0.00810 0.00144 -0.01366 -0.00291 -0.05568 -0.02295 -0.00801 0.33498 -0.03110 0.31407 -0.51177 0.09314 -0.08086 -0.05673 -0.02767 -0.11234 -0.09521 -0.28074 -0.14712 -0.27537 -0.08937 0.12894 0.06356 0.05811 0.06934 0.37400 -0.21167 -0.64975 -0.16569 0.06848 -0.12603 0.00537 -0.23868 0.01111 0.02227 0.07173 0.22397 0.13216 0.09416 -0.09191 0.00586 0.05226 -0.28323 0.04600 -0.20925 0.27136 0.71997 -0.40365 0.05364 0.35318 0.38696 0.01875 -0.08530 -0.44114 -0.05135 -0.09751 0.46486 -0.01479 -0.12143 -0.43625 0.08133 0.03550 -0.00013 0.16963 0.01017 0.24966 -0.09140 -0.24885 -0.19222 -0.38039 0.00054 0.27220 0.13420 0.23776 -0.47455 -0.04116 -0.61740 0.58505 -0.36264 -0.98640 -0.12793 -0.33571 1.20029 0.48541 -1.58023 0.62845 -0.29261 0.07957 -0.14334 -0.68426 -0.59555 -0.01329 -0.59126 0.05855 -0.03944 -0.32110 -0.03919 0.27188 -0.03606 -0.00580 0.12954 0.04242 0.03970 -0.04550 0.32890 -0.13338 -0.29965 0.04565 0.06362 -0.02880 0.04024 0.07466 -0.00784 0.08384 -0.07443 -0.18336 0.24738 -0.03260 0.22002 -0.33423 0.19103 0.27452 1.07129 0.34856 -1.49882 -2.55908 0.15634 0.62952 -0.76429 0.44149 -1.36027 -1.11755 -0.87335 0.21165 -0.73968 0.15610 -0.34027 -0.40210 0.11811 0.38379 0.27847 -0.12089 -0.15078 0.16024 -0.39408 0.05540 -0.07375 -0.35737 -0.21470 0.12610 -0.36584 -0.20283 -0.01793 0.21434 -0.11207 0.26189 -0.13885 0.15692 -0.22636 -0.31405 -0.02736 -0.68459 0.13875 -0.04267 0.09927 -0.64042 0.09007 0.18252 0.14176 0.30703 0.15405 -0.23516 0.02195 -0.68853 -0.09679 -0.55440 0.31885 0.46576 0.31648 -0.21832 -0.18473 0.20213 -0.16263 -0.08255 1.75644 -0.03433 -0.09720 -0.92656 0.50186 -0.49449 0.60009 -1.02334 -0.09998 -0.31704 -1.08975 0.57674 0.83894 -0.94974 0.80017 2.45447 0.61374 0.36785 -0.55031 -0.79870 1.19183 0.20053 0.24664 -0.64254 -0.12946 -0.06306 1.37168 1.56731 -0.39299 0.30646 -0.30544 0.03937 0.18975 -0.00160 0.29254 -0.00180 0.00359 0.00001 -0.00580 -0.08735 -0.01703 0.01146 0.00802 0.00381 0.10279 0.01243 -0.00886 0.00184 0.06053 -0.05589 -0.03148 0.00170 0.00168 -0.00127 0.04927 0.00171 -0.00130 0.02919 -0.00034 0.00082 -0.01868 -0.03636 -0.01258 0.00483 0.00131 0.01545 -0.00123 0.00066 -0.00066 -0.00115 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -5.5232 -1.3794 -3.2600 6.5602 -196.2928 -174.5551 -203.1964 0.3464 -10.6194 -6.3198 -4.9447 16.7930 -11.8483 0.3464 -10.6194 -6.3198 -247.6174 -36.2362 -238.6698 -46.6591 21.1030 -144.9042 -116.8533 -4.0356 -67.1859 -25.6338 -10113.0801 -7733.9896 -3140.6634 896.2011 -660.1720 755.0839 17.6273 -613.2495 -146.0636 -2803.1645 -2430.5321 -1824.6147 -198.1569 -221.7467 233.1923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.72079999999966 AuxInfo=1/0/N:13,14,24,31,22,23,29,30,20,21,27,28,8,15,19,25,10,17,26,11,9,16,12,18,1,6,7,4,2,5,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:60ClO1OO1O1NNCCCCC3CCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s6;s2s6s9;s10;s10;s11;s4s11;s15;s3s5s7;s1s16;s17;s17;s20;s21;s22s23;s3;s25;s26;s26;s27;s28;s29s30;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s15;s15;s7;s19;s19;s20;s21;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1305710 0.1013916 0.0814461 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= 353 353 353 354 354 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 30876 NPrTT= 155583 LenC2= 25701 LenP2D= 76109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 9.45D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 348 348 350 350 350 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1800.01693004427 -1799.85549639200 0.161433652263 -1800.37824327667 -0.522746884664 -1800.37400670974 0.004236566927 -1800.56821905152 -0.194212341779 -1800.62199632328 -0.053777271762 -1800.62631797504 -0.004321651761 -1800.62715639294 -0.000838417900 -1800.62724540168 -0.000089008734 -1800.62721789373 0.000027507947 -1800.62724867919 -0.000030785463 -1800.62723031877 0.000018360424 -1800.62725546992 -0.000025151154 -1800.62725634221 -0.000000872291 -1800.62725635737 -0.000000015156 -1800.62725635888 -0.000000001510 -1800.62725635896 -0.000000000082 -1800.62725635900 -0.000000000036 -1800.62725636 18 1.792770560314e+03 -1.081258939304e+04 3.921740117223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447310 IEndB= 447310 NGot= 402653184 MDV= 402364267 LenX= 402364267 LenY= 402222450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17300105e+00 -5.42703711e-01 -1.28258062e+00 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 -0.000024833 -0.000050674 0.000007631 -0.009169769 0.001529789 0.008561411 -0.002522997 -0.001942008 0.001361150 -0.000122983 0.001051440 0.001657710 0.003017310 0.006423801 0.018485314 0.009151456 -0.000262431 -0.007090146 -0.000213695 -0.006386810 -0.007032878 0.000096804 0.001488069 -0.000306217 0.003990528 -0.003601317 -0.001880649 0.000073754 0.000005710 0.000032747 -0.000486401 -0.000704521 -0.001580719 0.008355614 0.003449092 -0.002254651 0.000017555 -0.000037234 0.000012455 -0.000011610 0.000011134 -0.000020827 0.000826923 0.000638222 -0.000213547 -0.000219472 -0.001082878 -0.001337592 -0.001582736 -0.001462261 -0.000047186 -0.008315164 -0.003314673 -0.011702723 -0.000005568 -0.000024720 -0.000201268 0.001458726 -0.000309060 0.000763333 -0.000239507 -0.000173647 0.000251736 0.000091974 -0.000031126 -0.000845424 -0.001040801 -0.000345143 0.000025634 0.000998372 0.000244563 0.000451606 -0.001514403 0.001366026 -0.000564880 -0.001676603 0.000625057 0.001592096 -0.000843749 0.000351704 0.000127136 -0.000152994 -0.000081857 0.000655244 -0.000661310 0.000084518 -0.000095378 -0.000065975 0.000244495 0.000577381 0.000035660 -0.000345670 0.000472719 -0.000072228 -0.000013498 -0.000173993 0.000320999 0.000160597 0.000157566 -0.000210659 -0.000022686 -0.000044439 -0.000108935 0.000071974 -0.000058414 0.000535017 0.000699236 -0.000605508 -0.000033873 -0.000013274 -0.000003903 -0.000018395 0.000035839 0.000004312 0.000036845 -0.000049059 0.000023868 0.000017881 -0.000002645 0.000001505 -0.000010014 0.000024677 -0.000010780 -0.000022489 -0.000014355 0.000025017 -0.002411708 -0.000501441 0.003484331 -0.000146664 0.000374302 0.000100823 0.000391840 -0.000005891 0.000152308 0.000298993 0.000062004 0.000311173 0.000095838 0.000070309 0.000066292 -0.000193101 -0.000203851 -0.000173304 0.001499333 0.001380626 -0.002478372 -0.000057691 -0.000062855 0.000007804 0.001214156 0.000453242 -0.000082229 -0.000006064 -0.000006083 -0.000084614 0.000031948 0.000026041 -0.000136266 -0.000017536 0.000397679 -0.000478626 -0.000322074 -0.000053229 -0.000080967 -0.000076043 0.000058663 0.000231343 -0.000152196 -0.000062414 0.000079984 0.000006085 -0.000065913 -0.000085012 0.000062629 0.000005040 0.000002510 0.000103997 -0.000100623 -0.000013626 0.018485314 0.002576117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1800.63013573964 -1800.63016731829 -0.000031578655 -1800.63016662620 0.000000692092 -1800.63016754053 -0.000000914329 -1800.63016757143 -0.000000030897 -1800.63016758559 -0.000000014167 -1800.63016758624 -0.000000000647 -1800.63016758628 -0.000000000035 -1800.63016758630 -0.000000000021 -1800.63016759 9 1.792655822299e+03 -1.081510105466e+04 3.923084972546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447310 IEndB= 447310 NGot= 402653184 MDV= 402364267 LenX= 402364267 LenY= 402222450 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688600 -18.815253 -18.776731 -18.764389 -18.747266 -14.048404 -14.034847 -10.061826 -10.009882 -10.008288 -9.970068 -9.965496 -9.963101 -9.959596 -9.928674 -9.920909 -9.919874 -9.919500 -9.917741 -9.916597 -9.915820 -9.911834 -9.910101 -9.906160 -9.905358 -9.905166 -9.904616 -9.904447 -9.901091 -9.887414 -9.886949 -9.167147 -6.993493 -6.978917 -6.978781 -1.021804 -0.975178 -0.959195 -0.939949 -0.873486 -0.855680 -0.791205 -0.777587 -0.773593 -0.746720 -0.727229 -0.716753 -0.693472 -0.687102 -0.680455 -0.672475 -0.647504 -0.641856 -0.619142 -0.606974 -0.583189 -0.566840 -0.559674 -0.547857 -0.542496 -0.537244 -0.526524 -0.517119 -0.508134 -0.495709 -0.471606 -0.470407 -0.459562 -0.456141 -0.446068 -0.442281 -0.430915 -0.427998 -0.420727 -0.416091 -0.409623 -0.406108 -0.403564 -0.399952 -0.397752 -0.387905 -0.386249 -0.382244 -0.376807 -0.374329 -0.372113 -0.368539 -0.362721 -0.357564 -0.351563 -0.344576 -0.340416 -0.338411 -0.336062 -0.333355 -0.326819 -0.325275 -0.324155 -0.320215 -0.315944 -0.306705 -0.298617 -0.295342 -0.293292 -0.291296 -0.287330 -0.267709 -0.255723 -0.254232 -0.251113 -0.245932 -0.242478 -0.239303 -0.237626 -0.225114 -0.222547 -0.210781 -0.207450 -0.087208 -0.062569 -0.051177 -0.042318 -0.039133 -0.035235 -0.024757 -0.018905 0.040616 0.055800 0.062398 0.074175 0.076791 0.082317 0.089106 0.090916 0.091081 0.099083 0.101318 0.106960 0.110986 0.113570 0.117525 0.118647 0.123509 0.124973 0.129736 0.130663 0.133557 0.137341 0.137661 0.144648 0.146523 0.146748 0.151814 0.154061 0.155543 0.159412 0.161476 0.166199 0.171963 0.175164 0.177796 0.181273 0.185118 0.188343 0.191092 0.194509 0.198287 0.204971 0.211406 0.213798 0.220562 0.224150 0.227303 0.232221 0.242777 0.245035 0.250921 0.256327 0.258026 0.258856 0.261952 0.267472 0.273240 0.277153 0.278704 0.279307 0.284437 0.292046 0.299136 0.304181 0.307184 0.311121 0.314558 0.318903 0.321295 0.326224 0.329323 0.333248 0.337538 0.339780 0.342430 0.347116 0.351418 0.355687 0.357800 0.361096 0.363723 0.368036 0.368587 0.372551 0.375128 0.381225 0.382795 0.386439 0.394707 0.398400 0.403448 0.408770 0.415050 0.419414 0.426241 0.428201 0.433185 0.435329 0.442685 0.444522 0.445830 0.451638 0.465640 0.469916 0.480043 0.482803 0.485893 0.487343 0.494751 0.498906 0.505958 0.510373 0.517599 0.517760 0.521003 0.540863 0.542048 0.549535 0.560502 0.565540 0.577572 0.592465 0.594962 0.598024 0.607978 0.614458 0.618676 0.625878 0.634316 0.639259 0.644300 0.647965 0.659164 0.673603 0.674994 0.691189 0.698013 0.712452 0.717679 0.720054 0.739253 0.748334 0.762241 0.769744 0.783382 0.793732 0.801391 0.807689 0.814613 0.827675 0.834710 0.847116 0.854990 0.869989 0.877088 0.889572 0.896027 0.903512 0.908742 0.916803 0.925293 0.938689 0.940486 0.946707 0.955376 0.961118 0.969052 0.973029 0.983910 0.995756 0.998911 1.014948 1.023599 1.029637 1.035192 1.039911 1.042350 1.056472 1.062569 1.077052 1.094271 1.102441 1.108533 1.125628 1.128094 1.131630 1.144954 1.152157 1.159055 1.163734 1.183139 1.188610 1.201256 1.204136 1.218285 1.245019 1.251955 1.264883 1.274392 1.294288 1.307408 1.321801 1.338008 1.379964 1.386849 1.418253 1.481261 1.499919 1.505297 1.544881 1.561751 1.649725 1.700178 1.747540 1.753837 5.903130 5.910973 5.924258 8.695227 22.295423 22.326954 22.366930 22.437040 22.448409 22.510480 22.524654 22.542733 22.545632 22.570499 22.581015 22.584087 22.605222 22.617556 22.633848 22.642961 22.659643 22.660889 22.665100 22.680433 22.682523 22.696965 22.762902 22.792814 31.488260 31.533100 41.514307 41.516178 41.540906 41.565973 217.573841 137.017123 29.115995 29.116673 29.117564 29.117328 22.044858 22.044266 15.958505 15.956691 15.955813 15.958007 15.957501 15.955465 15.957012 15.955244 15.954968 15.955942 15.956075 15.955728 15.954781 15.955364 15.959908 15.955815 15.955831 15.956050 15.956648 15.955483 15.954832 15.954084 15.957057 15.957043 21.398522 20.479156 20.498093 20.498330 2.402519 2.628321 2.455423 2.748651 2.075581 2.069487 1.500295 1.492972 2.427946 1.454633 1.567744 1.597649 1.601495 1.608062 1.793034 1.605884 1.897352 1.681626 1.336456 1.528575 1.646521 1.716825 1.429514 1.446787 1.535775 1.579392 1.449662 1.366448 1.625136 1.554566 1.156308 1.375696 1.162637 1.280623 1.331268 1.289247 1.353777 1.338251 1.241447 1.125912 1.937505 1.402572 1.430749 1.591354 1.487838 1.318236 1.286495 1.338852 1.577642 1.414732 1.301642 1.645320 1.596665 1.656439 1.623016 1.287859 1.135154 1.324051 1.401476 1.817774 1.370931 1.542011 1.200424 1.589491 1.045241 1.526440 1.488502 1.355601 1.361270 1.284235 1.147624 2.264299 2.147431 2.379899 2.329944 2.263709 2.143401 1.183914 1.349534 1.273218 1.314053 2.262454 2.051663 2.163440 1.550618 1.368935 2.085368 1.473620 1.514703 2.365725 2.454302 2.074754 1.384289 1.365484 1.162211 1.441261 1.241597 1.423683 1.472610 1.253309 1.319943 1.289952 1.187673 1.370295 1.411661 1.345785 1.229743 1.198971 1.232224 1.442548 1.256601 1.353385 1.270784 1.348431 1.358131 1.266472 1.255804 1.255077 1.419157 1.390957 1.357781 1.431927 1.372488 1.613011 1.393710 1.395472 1.563973 1.594274 1.412957 1.281957 1.395240 1.265712 1.456360 1.485371 1.220022 1.335670 1.296945 1.656065 1.576599 1.653614 1.517560 1.388086 1.547045 1.339223 1.554076 1.340439 1.432011 1.511706 1.481951 1.531090 1.575694 1.476706 1.612354 1.529882 1.430434 1.459445 1.803462 1.678059 1.666692 1.772497 1.853275 1.703208 1.991479 1.826152 1.832642 1.752689 1.703773 1.747164 1.835960 1.876122 1.995044 1.870216 1.678786 1.829350 1.705679 1.845467 1.617682 1.706100 1.879813 1.965630 1.946002 1.847911 1.932768 1.886479 2.073870 2.065766 1.887650 2.149570 2.285981 2.003920 2.307366 1.997027 2.109558 2.263435 2.930328 2.400871 2.164026 2.048865 2.049228 2.221765 2.548381 2.200106 2.716309 2.054978 2.274199 2.226689 2.089088 2.176435 2.102200 2.136458 2.068430 2.151745 2.242114 2.254352 2.155455 2.694051 2.393987 2.613549 2.638829 2.750787 2.275206 2.421503 2.272126 2.274934 2.259452 1.925250 2.344188 2.527322 2.693310 2.369833 2.654461 2.682779 2.718411 2.582420 2.442093 2.488982 2.609949 2.452475 2.614586 2.679704 2.599062 2.794457 2.781498 2.898680 2.803811 2.780017 2.887778 2.796042 2.840851 2.941806 2.844502 2.929456 2.925930 2.824106 3.047719 3.015388 3.032207 3.010918 2.958648 3.042263 3.010326 2.882909 2.967402 2.774745 2.824013 2.885768 2.928150 3.051867 2.824217 2.735855 2.770227 2.681631 2.845850 2.720368 2.696610 2.718895 2.611974 2.882795 2.663429 2.731659 2.643804 2.841851 2.884130 2.768274 2.795911 2.808414 2.718595 2.932496 2.829864 2.864377 2.772427 2.898621 2.899558 2.839855 2.914448 3.039130 2.854290 3.369662 3.138721 3.058903 3.342857 3.672097 5.097410 5.109717 5.129389 5.278174 16.519788 16.529114 16.562647 34.778977 57.407731 57.408853 57.396429 57.413538 57.409513 57.409737 57.409390 57.407143 57.409734 57.404630 57.391719 57.388801 57.404130 57.409112 57.397947 57.387339 57.393640 57.391322 57.395329 57.383462 57.375114 57.394533 57.381347 57.383265 80.073011 80.072414 105.845622 105.845205 105.843064 105.842997 561.755466 1.792655822299D+03 PT20726.900S 2018-04-27T12:07:12.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 0.74383 1.22403 0.97416 1.01182 1.08627 0.92083 1.79544 1.80256 1.78927 0.22825 0.22777 0.22866 0.82622 0.91631 0.74899 0.84415 0.96947 0.69213 1.13253 0.85917 0.97218 0.86881 1.04604 1.27187 1.05189 0.30073 0.44493 0.32306 1.13239 0.85929 0.94950 0.89496 0.98608 1.26182 1.17043 0.17652 0.45947 0.39014 1.13257 0.85910 0.98308 0.85515 1.27279 0.99689 1.09142 0.41087 0.31881 0.23576 1.13244 0.85927 0.96165 0.87035 1.23840 1.09706 1.07314 0.41217 0.39697 0.28666 1.15919 0.83102 0.82431 0.74458 1.06705 0.97026 1.06724 0.31511 0.11597 0.29645 1.15909 0.83116 0.82070 0.70683 0.97373 1.15082 1.01027 0.13691 0.40836 0.17410 1.17428 0.81415 0.72225 0.65602 0.91904 0.84964 0.89668 0.20953 0.06520 0.17071 1.17431 0.81396 0.72395 0.65099 0.75476 0.89250 0.96164 -0.00988 0.08514 0.19886 1.17435 0.81417 0.72310 0.54634 0.89744 0.85085 0.85505 0.13054 0.01763 -0.00629 1.17434 0.81400 0.73102 0.61423 0.86344 0.80145 0.93801 0.06636 0.00915 0.12915 1.17458 0.81399 0.78896 0.25304 0.82114 0.86583 0.77932 0.09063 0.09066 0.09677 1.17426 0.81433 0.72455 0.69972 0.91656 0.91371 0.87296 0.23386 0.22565 0.14515 1.17427 0.81430 0.72483 0.70116 0.91395 0.89015 0.89578 0.22138 0.18376 0.19231 1.17423 0.81412 0.71883 0.72434 0.89529 0.88331 0.90713 0.18002 0.18641 0.15652 1.17470 0.81381 0.79455 0.34154 0.86930 0.71264 0.85237 0.01708 0.11016 0.04942 1.17441 0.81391 0.75469 0.40172 0.89256 0.79763 0.88656 -0.15454 0.09639 -0.17706 1.17446 0.81423 0.80010 0.12122 0.82428 0.81000 0.85576 0.04529 0.13112 0.09723 1.17438 0.81400 0.72482 0.85760 0.84688 0.96267 0.81444 0.13472 0.24362 0.15097 1.17439 0.81388 0.75481 0.56505 0.89388 0.79184 0.92493 0.06379 0.21853 0.17348 1.17439 0.81403 0.75099 0.55644 0.90819 0.80213 0.90207 0.22467 0.23383 0.04705 1.17441 0.81407 0.75590 0.52625 0.91717 0.78781 0.90022 0.15719 0.21528 -0.04152 1.17442 0.81415 0.75549 0.52151 0.89304 0.79274 0.91655 0.01840 0.21701 0.12658 1.17442 0.81415 0.75305 0.54874 0.89603 0.79058 0.91666 0.06632 0.19282 0.11981 1.17440 0.81405 0.74293 0.72433 0.85180 0.90166 0.84029 0.15429 0.12393 0.16584 1.17438 0.81402 0.75731 0.36862 0.83569 0.89374 0.86276 0.05654 -0.18378 -0.06349 1.17441 0.81401 0.75384 0.56765 0.82829 0.91705 0.86118 0.22914 0.04766 0.21968 1.17440 0.81405 0.75323 0.55703 0.82332 0.93036 0.85421 0.18726 0.11331 0.17511 1.17442 0.81412 0.75667 0.52435 0.82077 0.92580 0.85608 0.15085 0.06291 0.12889 1.17442 0.81414 0.75570 0.52680 0.82963 0.91262 0.86148 0.20141 -0.02042 0.17052 1.17444 0.81416 0.75779 0.53575 0.81368 0.93978 0.84322 0.13254 0.13025 0.07748 0.51145 0.26467 0.50934 0.25483 0.50999 0.19784 0.51711 0.28830 0.50908 0.21496 0.50940 0.27802 0.51054 0.27229 0.51335 0.26329 0.51105 0.27262 0.50960 0.27877 0.51131 0.27424 0.47136 0.16456 0.51039 0.26367 0.51035 0.24366 0.48717 0.17942 0.50180 0.21669 0.50219 0.17119 0.51545 0.24502 0.51649 0.25459 0.51567 0.24828 0.51637 0.25997 0.51636 0.25795 0.51385 0.25335 0.50893 0.24429 0.51352 0.22592 0.51548 0.24162 0.51504 0.25218 0.51553 0.25504 0.51517 0.25194 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 51 52 53 54 55 56 57 58 59 60 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H -0.030149 -0.271221 -0.280599 -0.156432 -0.328129 -0.391177 -0.371957 -0.477512 -0.246225 -0.003175 -0.141137 0.225083 -0.720749 -0.711883 -0.640205 0.264439 0.513740 0.326313 -0.724098 -0.374582 -0.413790 -0.206796 -0.229895 -0.272586 -0.493518 0.484192 -0.412915 -0.382283 -0.214858 -0.226307 -0.219083 0.223875 0.235826 0.292171 0.194586 0.275965 0.212581 0.217172 0.223354 0.216325 0.211635 0.214446 0.364082 0.225936 0.245991 0.333415 0.281514 0.326628 0.239529 0.228921 0.236046 0.223664 0.225692 0.232801 0.246780 0.260559 0.242898 0.232779 0.229437 0.232890 0.00000 -14.04840 -14.03485 -10.06183 -10.00988 -10.00829 -9.97007 -9.96550 -9.96310 -9.95960 -9.92867 -9.92091 -9.91987 -9.91950 -9.91774 -9.91660 -9.91582 -9.91183 -9.91010 -9.90616 -9.90536 -9.90517 -9.90462 -9.90445 -9.90109 -9.88741 -9.88695 -9.16715 -6.99349 -6.97892 -6.97878 -1.02180 -0.97518 -0.95920 -0.93995 -0.87349 -0.85568 -0.79121 -0.77759 -0.77359 -0.74672 -0.72723 -0.71675 -0.69347 -0.68710 -0.68046 -0.67248 -0.64750 -0.64186 -0.61914 -0.60697 -0.58319 -0.56684 -0.55967 -0.54786 -0.54250 -0.53724 -0.52652 -0.51712 -0.50813 -0.49571 -0.47161 -0.47041 -0.45956 -0.45614 -0.44607 -0.44228 -0.43092 -0.42800 -0.42073 -0.41609 -0.40962 -0.40611 -0.40356 -0.39995 -0.39775 -0.38790 -0.38625 -0.38224 -0.37681 -0.37433 -0.37211 -0.36854 -0.36272 -0.35756 -0.35156 -0.34458 -0.34042 -0.33841 -0.33606 -0.33336 -0.32682 -0.32527 -0.32416 -0.32021 -0.31594 -0.30670 -0.29862 -0.29534 -0.29329 -0.29130 -0.28733 -0.26771 -0.25572 -0.25423 -0.25111 -0.24593 -0.24248 -0.23930 -0.23763 -0.22511 -0.22255 -0.21078 -0.20745 -0.08721 -0.06257 -0.05118 -0.04232 -0.03913 -0.03524 -0.02476 -0.01890 0.04062 0.05580 0.06240 0.07417 0.07679 0.08232 0.08911 0.09092 0.09108 0.09908 0.10132 0.10696 0.11099 0.11357 0.11753 0.11865 0.12351 0.12497 0.12974 0.13066 0.13356 0.13734 0.13766 0.14465 0.14652 0.14675 0.15181 0.15406 0.15554 0.15941 0.16148 0.16620 0.17196 0.17516 0.17780 0.18127 0.18512 0.18834 0.19109 0.19451 0.19829 0.20497 0.21141 0.21380 0.22056 0.22415 0.22730 0.23222 0.24278 0.24503 0.25092 0.25633 0.25803 0.25886 0.26195 0.26747 0.27324 0.27715 0.27870 0.27931 0.28444 0.29205 0.29914 0.30418 0.30718 0.31112 0.31456 0.31890 0.32129 0.32622 0.32932 0.33325 0.33754 0.33978 0.34243 0.34712 0.35142 0.35569 0.35780 0.36110 0.36372 0.36804 0.36859 0.37255 0.37513 0.38122 0.38279 0.38644 0.39471 0.39840 0.40345 0.40877 0.41505 0.41941 0.42624 0.42820 0.43318 0.43533 0.44268 0.44452 0.44583 0.45164 0.46564 0.46992 0.48004 0.48280 0.48589 0.48734 0.49475 0.49891 0.50596 0.51037 0.51760 0.51776 0.52100 0.54086 0.54205 0.54954 0.56050 0.56554 0.57757 0.59247 0.59496 0.59802 0.60798 0.61446 0.61868 0.62588 0.63432 0.63926 0.64430 0.64797 0.65916 0.67360 0.67499 0.69119 0.69801 0.71245 0.71768 0.72005 0.73925 0.74833 0.76224 0.76974 0.78338 0.79373 0.80139 0.80769 0.81461 0.82767 0.83471 0.84712 0.85499 0.86999 0.87709 0.88957 0.89603 0.90351 0.90874 0.91680 0.92529 0.93869 0.94049 0.94671 0.95538 0.96112 0.96905 0.97303 0.98391 0.99576 0.99891 1.01495 1.02360 1.02964 1.03519 1.03991 1.04235 1.05647 1.06257 1.07705 1.09427 1.10244 1.10853 1.12563 1.12809 1.13163 1.14495 1.15216 1.15906 1.16373 1.18314 1.18861 1.20126 1.20414 1.21829 1.24502 1.25196 1.26488 1.27439 1.29429 1.30741 1.32180 1.33801 1.37996 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68860 -18.81525 -18.77673 -18.76439 -18.74727 -14.04840 -14.03485 -10.06183 -10.00988 -10.00829 -9.97007 -9.96550 -9.96310 -9.95960 -9.92867 -9.92091 -9.91987 -9.91950 -9.91774 -9.91660 -9.91582 -9.91183 -9.91010 -9.90616 -9.90536 -9.90517 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0.89969 0.84952 0.85462 0.13096 0.01715 -0.00784 1.17433 0.81399 0.72991 0.61772 0.87696 0.79901 0.92900 0.08611 0.00747 0.11100 1.17457 0.81398 0.78939 0.25620 0.82332 0.87044 0.77746 0.09184 0.07881 0.09997 1.17426 0.81433 0.72456 0.69947 0.91570 0.91231 0.87495 0.23248 0.22417 0.14908 1.17427 0.81430 0.72481 0.70129 0.91265 0.89389 0.89324 0.21961 0.19034 0.18837 1.17424 0.81411 0.71903 0.72228 0.89972 0.88552 0.89990 0.18997 0.17149 0.14438 1.17469 0.81381 0.79385 0.34702 0.84720 0.74151 0.84524 0.03364 0.08726 0.06279 1.17441 0.81393 0.75517 0.39779 0.90526 0.77367 0.89798 -0.20032 0.16397 -0.20779 1.17450 0.81427 0.80034 0.13234 0.81947 0.79814 0.85537 0.05120 0.13553 0.08913 1.17438 0.81401 0.72477 0.85606 0.88537 0.96282 0.77456 0.15878 0.23888 0.13029 1.17440 0.81393 0.75382 0.56930 0.90587 0.76696 0.93793 0.08047 0.23362 0.17225 1.17438 0.81403 0.75095 0.55455 0.91936 0.77893 0.91548 0.21596 0.24920 0.02096 1.17441 0.81409 0.75512 0.52601 0.92544 0.76545 0.91299 0.15882 0.24508 -0.04622 1.17442 0.81414 0.75541 0.52314 0.90560 0.76635 0.93152 0.01762 0.23091 0.11448 1.17442 0.81416 0.75367 0.54248 0.90363 0.76919 0.93066 0.03131 0.23039 0.10728 1.17442 0.81406 0.74342 0.72037 0.83461 0.90190 0.85251 0.14952 0.11407 0.17905 1.17439 0.81403 0.75698 0.37223 0.83813 0.89071 0.86244 0.06351 -0.17602 -0.06314 1.17441 0.81402 0.75484 0.57063 0.82601 0.92286 0.85572 0.21280 0.05432 0.19971 1.17441 0.81405 0.75397 0.55280 0.82676 0.92561 0.85416 0.20265 0.08443 0.19375 1.17442 0.81414 0.75576 0.52802 0.82410 0.92121 0.85869 0.17199 0.02796 0.15642 1.17442 0.81415 0.75585 0.52456 0.82901 0.91644 0.85875 0.19159 0.00843 0.14967 1.17444 0.81415 0.75759 0.53536 0.81234 0.94227 0.84240 0.12761 0.14379 0.07557 0.51150 0.26590 0.50909 0.25450 0.50949 0.20156 0.51684 0.28566 0.50685 0.21553 0.50948 0.27943 0.51062 0.27243 0.51326 0.26226 0.51106 0.27284 0.50967 0.27939 0.51139 0.27466 0.47216 0.17075 0.50917 0.26227 0.51080 0.24446 0.48739 0.18118 0.50162 0.21488 0.50473 0.17621 0.51502 0.23752 0.51653 0.25796 0.51619 0.25414 0.51627 0.25911 0.51612 0.25769 0.51425 0.25837 0.50971 0.24766 0.51203 0.21747 0.51545 0.24705 0.51478 0.24871 0.51549 0.25476 0.51522 0.25022 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 51 52 53 54 55 56 57 58 59 60 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H -0.027569 -0.262481 -0.278480 -0.154462 -0.332948 -0.395846 -0.378056 -0.470693 -0.232125 -0.002588 -0.145508 0.224013 -0.721311 -0.712768 -0.620636 0.252991 0.525938 0.329710 -0.719916 -0.408539 -0.393815 -0.231192 -0.233590 -0.257165 -0.483937 0.466739 -0.385328 -0.382603 -0.232713 -0.222860 -0.225511 0.222599 0.236412 0.288944 0.197497 0.277623 0.211088 0.216946 0.224483 0.216109 0.210941 0.213956 0.357097 0.228555 0.244735 0.331429 0.283499 0.319062 0.247465 0.225509 0.229665 0.224614 0.226192 0.227380 0.242629 0.270499 0.237502 0.236513 0.229744 0.234561 0.00000 -1.80505308e+00 -6.15301751e-01 -1.37717187e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5880 -1.5639 -3.5004 5.9790 -190.3477 -179.4456 -203.4574 -1.2352 -9.9464 -5.4407 0.7359 11.6379 -12.3738 -1.2352 -9.9464 -5.4407 -182.6647 -50.5772 -277.7526 -43.0783 13.7861 -136.7268 -99.9837 -16.5461 -69.6803 -30.8756 -8784.2734 -7484.6009 -3954.7703 772.9072 -491.0073 591.8789 -106.4965 -533.0121 -314.7007 -2609.8249 -2404.7893 -1988.5919 -246.2698 -216.1280 190.4350 0 -1800.6301676 4.645E-9 1.755E-5 0.5470976,8.6525278,-9.1996254,-0.9183512,-7.3949012,-4.0449905 C01 [X(C24H29Cl1N2O4)] -1.8050531 -0.6153018 -1.3771719 @ -0.000000498 -0.000000944 -0.000001504 0.000060490 -0.000000538 -0.000062287 0.000057668 -0.000009917 0.000040918 -0.000004487 -0.000008015 -0.000005906 -0.000029074 -0.000028470 -0.000087041 -0.000046865 -0.000006187 -0.000018095 -0.000015062 0.000049487 0.000052397 0.000006954 -0.000003888 0.000015274 -0.000036935 -0.000006707 -0.000034752 0.000002897 -0.000003305 -0.000015542 0.000006915 0.000026676 -0.000003706 -0.000028259 -0.000012969 0.000105037 0.000001251 0.000001642 -0.000004610 -0.000001305 -0.000001643 -0.000003272 -0.000018090 -0.000024775 0.000016633 0.000013591 -0.000019302 0.000010242 0.000026882 0.000005723 -0.000010533 -0.000000130 0.000029731 0.000000475 -0.000015226 0.000003393 0.000028610 -0.000008067 0.000004703 0.000000671 -0.000001853 -0.000001139 0.000002452 -0.000001450 0.000003793 0.000002068 0.000009539 0.000004887 0.000006470 -0.000004652 0.000001167 0.000000363 -0.000010195 0.000007363 -0.000025834 0.000014211 -0.000010573 0.000012970 0.000002613 0.000014577 0.000009538 0.000000376 -0.000007322 0.000000670 -0.000002294 -0.000008011 -0.000001728 -0.000001015 0.000008618 -0.000001008 -0.000004302 -0.000003115 -0.000001754 -0.000002063 0.000000095 -0.000011558 -0.000009748 0.000007844 -0.000007075 0.000009380 -0.000008133 0.000004418 -0.000004319 0.000001987 -0.000005431 0.000003526 -0.000007342 0.000012666 -0.000005009 0.000000131 -0.000005279 -0.000005754 -0.000000211 -0.000005258 -0.000000104 0.000004353 -0.000002352 -0.000000347 0.000000481 -0.000006039 -0.000001869 -0.000000184 -0.000006817 -0.000001299 0.000003849 -0.000006116 0.000017781 0.000002808 0.000003532 0.000002481 0.000010016 0.000002140 0.000004650 -0.000000365 0.000006646 0.000005060 -0.000014024 0.000000171 0.000001885 -0.000002666 -0.000005742 -0.000008010 -0.000010868 -0.000010811 -0.000000498 0.000000391 0.000006265 0.000003237 0.000000865 0.000002663 0.000004871 0.000001926 0.000003072 0.000002822 0.000005087 0.000003408 0.000005604 0.000006065 0.000000722 -0.000001406 0.000004503 -0.000001316 -0.000000694 -0.000004050 -0.000003692 0.000000453 -0.000010222 -0.000002149 -0.000000933 0.000001300 -0.000002435 0.000001001 -0.000001995 0.000002485 0.000002933 0.000002523 0.000001073 0.000002741 0.000000898 0.000005597 415.72079999999966 AuxInfo=1/0/N:13,14,24,31,22,23,29,30,20,21,27,28,8,15,19,25,10,17,26,11,9,16,12,18,1,6,7,4,2,5,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:60ClO1OO1O1NNCCCCC3CCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s6;s2s6s9;s10;s10;s11;s4s11;s15;s3s5s7;s1s16;s17;s17;s20;s21;s22s23;s3;s25;s26;s26;s27;s28;s29s30;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s15;s15;s7;s19;s19;s20;s21;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000299925 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H29ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.72079999999966 0 1 AuxInfo=1/0/N:13,14,24,31,22,23,29,30,20,21,27,28,8,15,19,25,10,17,26,11,9,16,12,18,1,6,7,4,2,5,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:60ClO1OO1O1NNCCCCC3CCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s6;s2s6s9;s10;s10;s11;s4s11;s15;s3s5s7;s1s16;s17;s17;s20;s21;s22s23;s3;s25;s26;s26;s27;s28;s29s30;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s15;s15;s7;s19;s19;s20;s21;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2370.inp" -scrdir="/scratch/" chk=000299925-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 000299925 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000251 0.000063 0.073469 0.022302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.206713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3298.7300812016 376 872 376 118 118 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 60 60 60 1.00e+00 60 T C24H29ClN2O4 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 0 0 0 0 0 0 0 0 0 0 415.72079999999966 AuxInfo=1/0/N:13,14,24,31,22,23,29,30,20,21,27,28,8,15,19,25,10,17,26,11,9,16,12,18,1,6,7,4,2,5,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:60ClO1OO1O1NNCCCCC3CCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s6;s2s6s9;s10;s10;s11;s4s11;s15;s3s5s7;s1s16;s17;s17;s20;s21;s22s23;s3;s25;s26;s26;s27;s28;s29s30;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s15;s15;s7;s19;s19;s20;s21;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1305710 0.1013916 0.0814461 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= 30876 NPrTT= 155583 LenC2= 25701 LenP2D= 76109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 9.45D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 348 348 349 350 350 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1800.01439112373 -1799.83575761186 0.178633511872 -1800.39614027434 -0.560382662484 -1800.33357306592 0.062567208422 -1800.55040713897 -0.216834073045 -1800.62672408465 -0.076316945681 -1800.62898339990 -0.002259315254 -1800.62995727619 -0.000973876283 -1800.63006789345 -0.000110617264 -1800.63016810561 -0.000100212164 -1800.63020362003 -0.000035514418 -1800.63018424850 0.000019371530 -1800.63020831320 -0.000024064694 -1800.63020931064 -0.000000997447 -1800.63020932118 -0.000000010538 -1800.63020932147 -0.000000000289 -1800.63020932155 -0.000000000080 -1800.63020932159 -0.000000000036 -1800.63020932 18 1.792655574853e+03 -1.081510128639e+04 3.923085421012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 447934 IEndB= 447934 NGot= 402653184 MDV= 402363643 LenX= 402363643 LenY= 402221826 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652204 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 3.04D-14 1.00D-09 XBig12= 4.23D+02 8.07D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 3.04D-14 1.00D-09 XBig12= 1.71D+02 2.39D+00. 180 vectors produced by pass 2 Test12= 3.04D-14 1.00D-09 XBig12= 5.68D-01 1.18D-01. 180 vectors produced by pass 3 Test12= 3.04D-14 1.00D-09 XBig12= 2.44D-04 1.00D-03. 127 vectors produced by pass 4 Test12= 3.04D-14 1.00D-09 XBig12= 3.69D-08 1.35D-05. 18 vectors produced by pass 5 Test12= 3.04D-14 1.00D-09 XBig12= 3.36D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 3.04D-14 1.00D-09 XBig12= 3.26D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 871 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.542 -4.601 282.063 -12.804 23.947 262.716 490.223 -33.223 505.650 -13.719 79.538 521.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13722.500S 2018-04-27T13:04:47.000+02:00 -100.68861 -18.81526 -18.77673 -18.76440 -18.74725 -14.04841 -14.03482 -10.06184 -10.00987 -10.00829 -9.97008 -9.96550 -9.96310 -9.95959 -9.92866 -9.92090 -9.91987 -9.91950 -9.91773 -9.91659 -9.91583 -9.91183 -9.91010 -9.90616 -9.90536 -9.90516 -9.90462 -9.90445 -9.90109 -9.88741 -9.88695 -9.16715 -6.99350 -6.97892 -6.97879 -1.02180 -0.97517 -0.95918 -0.93995 -0.87349 -0.85567 -0.79120 -0.77759 -0.77359 -0.74672 -0.72723 -0.71675 -0.69347 -0.68710 -0.68045 -0.67248 -0.64750 -0.64185 -0.61914 -0.60697 -0.58319 -0.56684 -0.55967 -0.54786 -0.54249 -0.53724 -0.52652 -0.51712 -0.50813 -0.49571 -0.47160 -0.47040 -0.45956 -0.45614 -0.44607 -0.44228 -0.43092 -0.42800 -0.42073 -0.41609 -0.40962 -0.40611 -0.40356 -0.39995 -0.39775 -0.38790 -0.38625 -0.38224 -0.37680 -0.37433 -0.37211 -0.36854 -0.36272 -0.35756 -0.35156 -0.34457 -0.34041 -0.33841 -0.33606 -0.33335 -0.32681 -0.32527 -0.32415 -0.32021 -0.31594 -0.30670 -0.29862 -0.29534 -0.29329 -0.29130 -0.28733 -0.26771 -0.25573 -0.25424 -0.25111 -0.24593 -0.24246 -0.23930 -0.23762 -0.22511 -0.22255 -0.21077 -0.20744 -0.08720 -0.06257 -0.05117 -0.04232 -0.03913 -0.03524 -0.02475 -0.01890 0.04061 0.05580 0.06239 0.07417 0.07679 0.08231 0.08911 0.09092 0.09108 0.09908 0.10132 0.10697 0.11099 0.11357 0.11754 0.11865 0.12352 0.12497 0.12974 0.13067 0.13356 0.13734 0.13767 0.14465 0.14653 0.14675 0.15182 0.15406 0.15555 0.15940 0.16148 0.16621 0.17196 0.17518 0.17781 0.18127 0.18512 0.18833 0.19109 0.19451 0.19831 0.20500 0.21143 0.21379 0.22056 0.22419 0.22730 0.23222 0.24278 0.24504 0.25093 0.25632 0.25805 0.25887 0.26195 0.26748 0.27324 0.27713 0.27872 0.27932 0.28443 0.29205 0.29914 0.30417 0.30718 0.31112 0.31457 0.31893 0.32128 0.32623 0.32933 0.33326 0.33755 0.33980 0.34243 0.34713 0.35142 0.35568 0.35781 0.36107 0.36373 0.36805 0.36859 0.37257 0.37513 0.38122 0.38278 0.38642 0.39470 0.39839 0.40345 0.40876 0.41503 0.41945 0.42624 0.42819 0.43319 0.43533 0.44271 0.44452 0.44583 0.45163 0.46563 0.46992 0.48004 0.48281 0.48587 0.48735 0.49476 0.49889 0.50595 0.51036 0.51759 0.51777 0.52098 0.54084 0.54205 0.54950 0.56047 0.56550 0.57758 0.59246 0.59496 0.59802 0.60799 0.61446 0.61868 0.62588 0.63431 0.63927 0.64429 0.64797 0.65918 0.67360 0.67495 0.69119 0.69802 0.71247 0.71766 0.72005 0.73927 0.74833 0.76224 0.76976 0.78337 0.79374 0.80141 0.80769 0.81460 0.82768 0.83472 0.84712 0.85500 0.86998 0.87709 0.88958 0.89603 0.90353 0.90874 0.91680 0.92530 0.93868 0.94048 0.94671 0.95538 0.96112 0.96906 0.97303 0.98392 0.99574 0.99891 1.01493 1.02360 1.02964 1.03519 1.03991 1.04236 1.05648 1.06258 1.07706 1.09428 1.10246 1.10854 1.12563 1.12810 1.13163 1.14497 1.15216 1.15906 1.16375 1.18315 1.18863 1.20127 1.20415 1.21830 1.24503 1.25199 1.26490 1.27442 1.29429 1.30743 1.32182 1.33802 1.37997 1.38687 1.41827 1.48126 1.49993 1.50528 1.54486 1.56177 1.64972 1.70017 1.74757 1.75382 5.90319 5.91099 5.92426 8.69523 22.29543 22.32695 22.36692 22.43704 22.44841 22.51048 22.52466 22.54273 22.54563 22.57050 22.58102 22.58409 22.60522 22.61756 22.63385 22.64297 22.65965 22.66089 22.66510 22.68043 22.68252 22.69696 22.76291 22.79281 31.48826 31.53312 41.51431 41.51617 41.54090 41.56599 217.57384 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 51 52 53 54 55 56 57 58 59 60 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H -0.027562 -0.262518 -0.278373 -0.154451 -0.332839 -0.395830 -0.378093 -0.470815 -0.232014 -0.002371 -0.145359 0.223973 -0.721443 -0.712683 -0.620757 0.252983 0.525827 0.329436 -0.720000 -0.408539 -0.393776 -0.231202 -0.233654 -0.257076 -0.483896 0.466605 -0.385154 -0.382638 -0.232719 -0.222940 -0.225448 0.222627 0.236426 0.288913 0.197433 0.277572 0.211102 0.216957 0.224501 0.216088 0.210909 0.213930 0.357084 0.228585 0.244777 0.331451 0.283507 0.319096 0.247540 0.225490 0.229666 0.224644 0.226154 0.227402 0.242664 0.270517 0.237501 0.236496 0.229773 0.234520 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 29 30 31 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.027562 -0.262518 -0.278373 -0.154451 -0.332839 -0.038745 -0.046641 -0.011763 0.056899 0.195061 0.132213 0.223973 -0.068882 -0.071756 -0.147396 0.252983 0.525827 0.329436 -0.117397 -0.160999 -0.168287 -0.001536 -0.009010 -0.030922 -0.013830 0.466605 -0.114637 -0.145137 0.003778 0.006833 0.009072 0.00000 -1.29849318e+00 1.74623199e+00 8.93538254e-01 3.01542290e+02 -4.60145383e+00 2.82062971e+02 -1.28039795e+01 2.39472119e+01 2.62715538e+02 -4.6926 -0.0012 -0.0011 -0.0005 3.4166 5.2524 9.0188 16.1408 19.8212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8518 15.8959 19.5266 22.5347 28.9806 32.8569 35.6365 44.4644 48.0047 48.1706 52.0679 61.7529 67.5821 89.6063 93.6729 109.5901 135.7091 144.2706 152.8034 178.1097 194.8987 205.0198 218.4940 221.9349 232.8301 249.6003 258.1240 273.3446 288.7885 316.2167 322.1094 343.4971 354.7677 360.3156 399.3991 402.6287 404.3818 415.2862 429.8491 449.2327 491.6581 511.1225 521.7197 549.8509 555.8487 569.9939 593.7178 616.2355 617.2985 635.3655 658.3807 664.4230 696.3828 703.1400 705.8607 718.6110 745.8193 757.1192 762.1517 801.0132 808.5420 815.9848 818.3854 841.0438 852.6077 856.9332 859.5690 868.4259 877.2751 898.1007 916.7702 931.3446 935.4256 940.9563 946.9564 959.6980 963.5906 976.8615 981.5647 984.6856 990.3190 990.8687 994.8765 997.7140 1001.8895 1024.1592 1026.3673 1027.5988 1054.4873 1086.7486 1090.6593 1106.5384 1112.5651 1139.1462 1144.1109 1157.7613 1170.8174 1174.5667 1177.5333 1188.2760 1189.0621 1196.4815 1204.8511 1215.7469 1221.4281 1222.2571 1239.7585 1257.5513 1271.4297 1275.5415 1294.6202 1302.4953 1311.1430 1328.7042 1330.3226 1334.0146 1338.4181 1348.5242 1351.6504 1352.5663 1382.1944 1383.1250 1385.0543 1399.2941 1411.0158 1440.2046 1441.9292 1451.8419 1458.9698 1463.0251 1468.3977 1471.9413 1478.9053 1483.3031 1483.9835 1484.5663 1492.3339 1504.5462 1592.7671 1593.4240 1597.4194 1612.4770 1614.6476 1621.5485 1652.5263 2962.5402 2969.2668 2972.2663 2987.2434 3000.7805 3003.9475 3006.6149 3029.8707 3040.9093 3054.6349 3061.2087 3064.2006 3068.8198 3069.4401 3074.1144 3110.6432 3112.1281 3113.3286 3120.6825 3124.0852 3131.7857 3136.3623 3143.5656 3147.2323 3154.6469 3162.2006 3168.1817 3345.1466 3558.1649 6.6087 4.6960 4.7713 7.7953 4.2675 3.2838 5.0172 5.1566 5.8994 7.6132 4.9608 4.6574 3.7081 4.1351 8.9394 3.4697 4.9349 4.2099 5.6720 4.3760 2.3248 1.6042 3.2581 4.2102 2.6702 2.5133 3.0212 6.6637 5.4602 3.1088 3.8788 2.9002 2.3513 2.9408 2.3490 2.8094 2.8243 2.1247 3.8126 3.8106 3.7941 3.6938 2.3470 2.7404 2.0154 2.5481 4.3332 6.3008 6.3348 5.1229 5.5870 5.5047 8.1902 1.9295 1.9415 4.4613 3.4995 2.0289 2.3784 3.6083 1.3095 2.9104 2.8562 1.9095 1.5337 2.6785 1.2463 2.0304 2.4114 2.5256 1.1817 1.8072 1.4809 2.6009 2.5565 1.6569 1.9117 1.3934 1.5127 2.2615 5.7396 5.4874 1.3535 2.7331 1.3286 2.4722 2.1853 2.3209 2.2244 2.0348 1.5321 2.3856 2.6328 2.3793 1.1381 2.5576 1.0564 1.0546 1.7737 1.1401 1.1220 1.4890 1.6868 2.3424 2.3365 2.3779 1.1709 1.9906 1.3032 1.2777 1.4495 1.3642 1.2768 1.2744 1.2642 1.2984 1.3740 1.4438 1.3548 1.4497 1.2135 7.5703 7.7811 1.2143 1.0948 2.1595 2.1351 1.1916 1.1294 1.1305 1.0678 1.0732 1.5816 1.0991 2.3053 2.1358 1.0543 1.7427 6.1849 6.0416 7.9250 6.0369 6.1361 5.8239 8.9766 1.0832 1.0357 1.0365 1.0655 1.0714 1.0727 1.0802 1.0603 1.0583 1.0986 1.0996 1.1003 1.0996 1.0984 1.0988 1.0875 1.1028 1.1079 1.0879 1.0859 1.0870 1.0911 1.0920 1.0957 1.0961 1.1014 1.1015 1.0834 1.0777 0.0002 0.0007 0.0011 0.0023 0.0021 0.0021 0.0038 0.0060 0.0080 0.0104 0.0079 0.0105 0.0100 0.0196 0.0462 0.0246 0.0535 0.0516 0.0780 0.0818 0.0520 0.0397 0.0916 0.1222 0.0853 0.0923 0.1186 0.2933 0.2683 0.1832 0.2371 0.2016 0.1744 0.2249 0.2208 0.2683 0.2721 0.2159 0.4151 0.4531 0.5404 0.5686 0.3764 0.4882 0.3669 0.4878 0.8999 1.4097 1.4222 1.2185 1.4269 1.4318 2.3401 0.5620 0.5699 1.3574 1.1469 0.6852 0.8140 1.3641 0.5044 1.1417 1.1271 0.7958 0.6569 1.1589 0.5425 0.9022 1.0934 1.2002 0.5852 0.9236 0.7635 1.3568 1.3507 0.8991 1.0458 0.7834 0.8587 1.2919 3.3165 3.1743 0.7893 1.6030 0.7858 1.5278 1.3564 1.4440 1.4573 1.4159 1.0738 1.7210 1.9201 1.8191 0.8778 2.0199 0.8532 0.8573 1.4490 0.9484 0.9347 1.2559 1.4427 2.0398 2.0538 2.0930 1.0603 1.8548 1.2413 1.2248 1.4314 1.3636 1.2933 1.3256 1.3182 1.3614 1.4502 1.5469 1.4584 1.5625 1.3660 8.5327 8.7947 1.4008 1.2843 2.6391 2.6155 1.4799 1.4164 1.4257 1.3565 1.3699 2.0382 1.4247 2.9912 2.7734 1.3834 2.3243 9.2446 9.0379 11.9147 9.2480 9.4253 9.0224 14.4430 5.6015 5.3799 5.3951 5.6022 5.6842 5.7033 5.7530 5.7347 5.7661 6.0395 6.0710 6.0869 6.1014 6.0971 6.1178 6.2000 6.2929 6.3268 6.2422 6.2441 6.2816 6.3239 6.3579 6.3946 6.4269 6.4890 6.5141 7.1429 8.0391 0.3032 0.0707 0.0747 0.1584 0.0313 0.1211 0.0546 1.5272 0.7157 4.3590 1.2319 0.4039 1.0106 6.6557 11.9829 3.3084 2.5412 0.3428 0.9474 6.6793 1.0501 3.2141 1.4621 0.2819 6.4965 7.5364 0.6676 6.0474 5.3005 3.7568 2.6335 2.3672 7.0854 10.3267 0.8922 0.0323 0.0621 2.7584 1.0761 2.9923 15.2981 31.2855 21.7009 72.8666 57.8412 4.9458 29.8075 0.5194 0.7110 6.2398 0.9918 39.9503 19.0190 67.1587 37.9624 20.9729 38.7238 70.3781 40.7154 15.4850 89.7948 5.1479 26.1642 8.3104 21.4901 22.7915 1.8228 12.2694 0.5451 1.2393 5.6681 1.2489 7.8358 37.8449 44.4150 4.6694 1.5152 0.3328 9.5012 63.5983 0.0064 0.5017 0.7440 10.4903 0.2645 47.4626 6.2279 15.1354 33.6339 12.1701 5.6459 7.9941 8.2577 6.5414 4.5873 7.9581 0.6236 0.0074 6.2060 4.7163 4.8312 5.9844 131.2484 2.1262 38.2160 37.3932 11.4104 85.1946 11.1056 24.0250 18.7339 6.6851 13.8318 4.3880 3.4833 18.7364 4.5711 11.4688 6.6331 7.4443 17.7696 0.4034 0.9415 17.9554 21.0365 7.8780 7.3732 67.3082 19.6320 42.9606 27.0009 23.5871 179.5784 8.9997 8.5959 54.4799 18.5441 242.1178 6.0799 0.3581 57.8549 0.9130 5.5296 291.6806 101.2665 21.2378 38.4012 23.7365 11.0700 23.9616 1.9968 5.3903 5.4503 36.0403 5.5383 15.4167 13.2399 20.8414 78.0012 78.5084 10.0060 1.0099 4.0835 5.5853 1.0997 0.6759 20.6199 13.4661 29.5898 21.9914 16.4782 14.4663 203.3350 34.8030 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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