Gaussian 09 GINC-KIMIK2068 CBGUSER 000101462 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.6651999999998 0 1 AuxInfo=1/0/N:24,16,15,17,19,11,20,14,12,9,23,13,8,7,18,5,22,10,21,6,1,4,3,2/CRV:11.3,15.3,17.3,19.3,22.1,23.1/rA:51ClOO1O1CCCCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6;s5;s8s9;s8;s10s11;s7;s6;s15;s13s17;s13;s19;s1s18;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22541.inp" -scrdir="/scratch/" chk=000101462.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101462 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 23 24 24 24 21 10 23 22 23 6 7 11 25 9 10 16 8 15 26 12 13 27 12 28 29 14 30 14 31 32 33 34 18 19 35 36 37 17 38 39 40 41 42 18 43 44 21 20 45 46 22 47 48 22 24 49 50 51 1.7277 1.4146 1.3705 1.2296 1.2237 1.5419 1.5295 1.5265 1.1032 1.5337 1.5422 1.5494 1.5556 1.5309 1.0971 1.5514 1.5613 1.1014 1.5395 1.0978 1.0967 1.5419 1.0998 1.5401 1.0948 1.0956 1.0962 1.096 1.5332 1.5409 1.0995 1.0958 1.0956 1.5249 1.0962 1.0975 1.0945 1.0963 1.093 1.5168 1.0981 1.0937 1.3483 1.5142 1.0985 1.096 1.5051 1.0954 1.0952 1.4912 1.4987 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 10 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 7 7 7 12 12 13 6 6 6 12 12 28 2 2 2 6 6 14 5 5 5 14 14 31 8 8 8 9 9 33 8 8 8 18 18 19 10 10 10 11 11 36 7 7 7 17 17 38 6 6 6 40 40 41 15 15 15 18 18 43 13 13 17 13 13 13 20 20 45 19 19 19 22 22 47 1 1 18 3 3 20 2 2 4 23 23 23 49 49 50 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 12 13 27 13 27 27 12 28 29 28 29 29 6 14 30 14 30 30 14 31 32 31 32 32 9 33 34 33 34 34 18 19 35 19 35 35 11 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 18 43 44 43 44 44 17 21 21 20 45 46 45 46 46 22 47 48 47 48 48 18 22 22 20 21 21 4 24 24 49 50 51 50 51 51 116.0698 112.462 103.5104 108.4719 119.3114 106.6385 105.9297 108.0236 99.1885 114.6216 114.754 109.3396 110.7228 108.8532 112.0473 109.5396 109.7678 109.1255 107.4634 111.803 111.025 107.2141 112.7421 106.3263 107.3583 111.6943 109.9948 110.691 108.3412 109.6742 106.2728 114.1697 112.3681 108.0563 104.1263 109.002 108.9746 104.0528 111.9899 111.4941 111.3197 110.4161 107.6044 113.7505 109.5587 109.9275 109.829 107.2607 106.2238 111.3608 110.0506 108.2843 112.5008 106.6566 107.7797 106.1167 112.5076 110.7423 110.4564 109.7424 107.29 110.6502 110.1857 110.4014 108.6606 109.8865 106.9709 112.3719 110.4397 112.9236 106.9459 106.9351 106.8784 112.6253 109.1931 107.8523 107.9837 112.9285 106.0077 114.0383 122.9706 122.9455 112.362 109.7871 110.1184 108.8959 108.4944 107.0259 109.4971 109.5376 111.7158 108.8601 108.8724 108.305 124.1397 115.1956 120.553 121.0158 121.6039 117.2617 125.7903 110.1647 124.045 109.7627 109.7812 109.3928 110.6462 108.6042 108.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 23 23 23 10 10 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 8 8 19 19 35 35 8 8 8 18 18 18 35 35 35 7 7 7 38 38 38 39 39 39 15 15 43 43 44 44 13 13 17 17 13 13 13 45 45 45 46 46 46 19 19 47 47 48 48 1 1 18 18 2 2 2 4 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 10 10 10 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 6 14 30 4 24 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 14 31 32 14 31 32 14 31 32 12 28 29 12 28 29 12 28 29 2 14 30 2 14 30 2 14 30 40 41 42 40 41 42 40 41 42 12 13 27 12 13 27 12 13 27 17 38 39 17 38 39 17 38 39 9 33 34 9 33 34 9 33 34 18 19 35 18 19 35 18 19 35 8 33 34 8 33 34 8 33 34 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 17 21 17 21 17 21 20 45 46 20 45 46 20 45 46 18 43 44 18 43 44 18 43 44 13 21 13 21 13 21 1 22 1 22 22 47 48 22 47 48 22 47 48 3 21 3 21 3 21 3 20 3 20 49 50 51 49 50 51 177.646 59.3544 -60.909 0.0017 179.9718 -62.4775 177.6094 59.677 167.4198 47.5066 -70.4258 55.2184 -64.6948 177.3728 60.5096 -177.8983 -58.7359 -178.0213 -56.4292 62.7331 -58.2663 63.3258 -177.5119 -34.9017 -155.2511 84.1136 -160.7426 78.9081 -41.7272 79.1429 -41.2065 -161.8418 56.1607 -64.1802 178.6794 165.7298 45.3888 -71.7515 -69.1858 170.4732 53.3329 -164.6695 -41.7764 74.4092 80.5129 -156.594 -40.4084 -43.8437 79.0494 -164.765 60.431 179.7563 -60.6381 -178.1323 -58.8071 60.7986 -50.7421 68.5832 -171.8112 -52.2934 -179.1507 63.868 -175.2641 57.8786 -59.1027 67.2102 -59.6471 -176.6284 179.6594 59.4699 -58.4694 -59.275 -179.4646 62.5961 59.2824 -60.9072 -178.8465 49.4498 -73.8912 169.7378 175.3712 52.0301 -64.3409 -67.2499 169.4091 53.0381 -52.1733 -177.6364 64.7869 -178.5126 56.0242 -61.5525 64.7197 -60.7434 -178.3202 -51.7789 71.4147 -173.5582 69.5255 -167.2809 -52.2538 -174.8774 -51.6838 63.3433 145.4311 24.5325 -95.5295 21.3664 -99.5322 140.4058 -94.8383 144.2631 24.2011 8.2129 130.426 -111.4817 129.0127 -108.7742 9.3181 -111.5356 10.6775 128.7697 48.8186 -133.574 172.9076 -9.485 -69.1277 108.4797 166.4342 45.091 -72.5018 41.6232 -79.72 162.6872 -75.6766 162.9802 45.3873 55.8644 -64.0864 -178.8504 176.9618 57.0109 -57.7531 -66.3087 173.7404 58.9764 -50.9798 131.4121 69.6671 -107.941 -173.4536 8.9384 178.3059 -5.7251 -4.2981 171.671 -57.8114 -177.1201 62.8765 64.0404 -55.2684 -175.2717 -179.8028 60.8884 -59.1149 -140.7152 43.183 -20.9897 162.9084 96.8839 -79.218 -11.7029 164.3745 171.9837 -11.9389 60.7706 -61.0577 179.8394 -119.2587 118.913 -0.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102059 LenC2= 17385 LenP2D= 54317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00255 0.00368 0.00432 0.00480 0.00533 0.00616 0.00783 0.00825 0.00858 0.01066 0.01115 0.01427 0.01602 0.01899 0.02096 0.02154 0.02318 0.02669 0.02800 0.03258 0.03304 0.03498 0.03517 0.03714 0.03889 0.04021 0.04278 0.04303 0.04373 0.04509 0.04580 0.04611 0.04734 0.04792 0.04814 0.04940 0.05005 0.05096 0.05241 0.05255 0.05286 0.05431 0.05545 0.05564 0.05589 0.05834 0.05918 0.05980 0.06074 0.06330 0.06946 0.07090 0.07230 0.07271 0.07356 0.07432 0.07901 0.08103 0.08115 0.08270 0.08387 0.08460 0.08749 0.09444 0.09498 0.10004 0.11059 0.11480 0.11671 0.11777 0.12910 0.13866 0.14182 0.15338 0.15915 0.16002 0.16017 0.16074 0.16102 0.16530 0.16642 0.17344 0.17944 0.18413 0.18999 0.19550 0.20343 0.21844 0.22403 0.24396 0.24927 0.24978 0.25132 0.25725 0.25976 0.26257 0.26682 0.26833 0.27256 0.27594 0.27751 0.28069 0.28473 0.28801 0.28987 0.29156 0.29313 0.29544 0.29883 0.29963 0.30902 0.31491 0.32581 0.33337 0.33547 0.33607 0.33746 0.33806 0.33863 0.33936 0.33950 0.33981 0.34051 0.34078 0.34102 0.34110 0.34117 0.34134 0.34167 0.34174 0.34201 0.34217 0.34240 0.34262 0.34356 0.34375 0.34464 0.34515 0.34587 0.34670 0.37656 0.42952 0.52382 0.53826 0.87769 0.94092 RFO step: Lambda=-7.64185936D-08. 1 2 0.00057031 0.00000026 0.00000019 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 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 A107 A108 A109 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 3.46892 2.81784 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1.97386 1.88638 1.93626 1.87199 1.92765 1.86263 2.02831 2.10829 2.14558 1.96673 1.89796 1.91795 1.90566 1.90523 1.86765 1.95085 1.95403 1.92121 1.88583 1.87806 1.87041 2.11005 1.98749 2.18370 2.13296 2.15744 1.99149 2.15178 1.92597 2.20544 1.92154 1.92353 1.91494 1.87225 1.91541 1.91577 -2.79369 1.43247 -0.68490 -0.00319 3.13742 -1.07534 3.10563 1.07778 2.91562 0.81341 -1.21444 0.94971 -1.15250 3.10283 1.03713 -3.11754 -1.03173 -3.09836 -0.96985 1.11596 -0.98605 1.14246 -3.05491 -0.57392 -2.68710 1.50890 -2.79090 1.37911 -0.70808 1.38397 -0.72920 -2.81639 0.97613 -1.12578 3.10868 2.88132 0.77941 -1.26932 -1.20431 2.97697 0.92824 -2.88026 -0.74836 1.32961 1.39742 -2.75387 -0.67590 -0.80708 1.32482 -2.88039 0.94833 3.02821 -1.16417 3.07675 -1.12656 0.96425 -0.95659 1.12329 -3.06909 -0.91246 -3.10793 1.14082 -3.07108 1.01664 -1.01780 1.16023 -1.03523 -3.06967 -3.13752 1.03451 -1.01836 -1.01625 -3.12741 1.10291 1.04635 -1.06481 -3.11768 0.87387 -1.27005 2.98870 3.07483 0.93091 -1.09353 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-0.00020 -0.00009 -0.00010 0.00002 0.00013 0.00012 -0.00040 -0.00048 -0.00045 -0.00019 -0.00026 -0.00023 -0.00042 -0.00050 -0.00046 0.00024 0.00023 0.00017 0.00027 0.00026 0.00020 0.00054 0.00053 0.00047 0.00008 0.00018 -0.00001 0.00012 0.00023 0.00003 -0.00003 0.00008 -0.00012 0.00091 0.00090 0.00093 0.00068 0.00067 0.00069 0.00081 0.00080 0.00082 -0.00012 -0.00011 -0.00013 -0.00021 -0.00019 -0.00021 -0.00020 -0.00018 -0.00020 -0.00012 -0.00005 -0.00009 -0.00004 0.00003 -0.00001 -0.00009 -0.00002 -0.00007 0.00025 0.00033 0.00028 0.00025 0.00032 0.00027 0.00026 0.00033 0.00028 0.00014 0.00010 0.00009 0.00025 0.00020 0.00020 0.00020 0.00015 0.00015 -0.00034 -0.00043 -0.00038 -0.00031 -0.00039 -0.00035 -0.00027 -0.00035 -0.00031 -0.00033 -0.00049 -0.00041 -0.00046 -0.00062 -0.00054 -0.00033 -0.00049 -0.00040 0.00049 0.00059 0.00059 0.00055 0.00065 0.00064 0.00053 0.00063 0.00063 0.00023 0.00054 0.00021 0.00052 0.00030 0.00061 -0.00049 -0.00048 -0.00050 -0.00044 -0.00044 -0.00045 -0.00051 -0.00051 -0.00052 0.00033 0.00038 0.00025 0.00024 0.00030 0.00017 0.00027 0.00032 0.00020 -0.00049 -0.00081 -0.00061 -0.00093 -0.00043 -0.00075 -0.00021 -0.00003 0.00012 0.00030 -0.00012 -0.00022 -0.00022 -0.00011 -0.00022 -0.00022 -0.00011 -0.00022 -0.00021 0.00103 0.00064 0.00112 0.00074 0.00123 0.00084 -0.00081 -0.00042 -0.00098 -0.00059 0.00017 0.00031 0.00025 -0.00003 0.00012 0.00005 3.46911 2.81760 2.64612 2.38336 2.36594 2.95457 2.90781 2.93634 2.10788 2.91995 2.92717 2.93285 2.95051 2.91398 2.10242 2.94130 2.96575 2.10596 2.93511 2.09821 2.09259 2.94627 2.09254 2.96451 2.08609 2.09094 2.09649 2.08910 2.90459 2.92691 2.10903 2.08835 2.08282 2.92206 2.09059 2.09586 2.08644 2.08520 2.08439 2.86435 2.10232 2.08220 2.59417 2.90753 2.09540 2.08650 2.88817 2.08551 2.09778 2.81409 2.86098 2.08601 2.08586 2.07738 2.03362 1.96529 1.81968 1.85337 2.08994 1.85663 1.86464 1.88901 1.71818 1.97916 2.01544 1.93373 1.92035 1.90202 1.96497 1.90346 1.91483 1.89728 1.88013 1.95964 1.95109 1.85945 1.94096 1.87933 1.86756 1.94477 1.90278 1.93389 1.90359 1.91104 1.86582 1.93499 1.96556 1.87124 1.84015 1.93048 1.92241 1.81513 1.95478 1.93529 1.95391 1.93681 1.86936 1.98301 1.90259 1.91554 1.91684 1.88699 1.85450 1.93959 1.94030 1.86212 1.96102 1.86091 1.89482 1.83528 1.90857 1.93455 1.94290 1.96829 1.87443 1.94005 1.92682 1.91266 1.90058 1.91457 1.86772 1.95724 1.91210 1.95279 1.87468 1.87827 1.88570 1.97373 1.88631 1.93629 1.87205 1.92766 1.86276 2.02829 2.10831 2.14558 1.96670 1.89797 1.91796 1.90567 1.90523 1.86765 1.95077 1.95410 1.92107 1.88592 1.87809 1.87045 2.11004 1.98754 2.18369 2.13295 2.15751 1.99144 2.15176 1.92596 2.20547 1.92151 1.92352 1.91502 1.87216 1.91545 1.91578 -2.79287 1.43325 -0.68404 -0.00317 3.13726 -1.07542 3.10557 1.07750 2.91573 0.81354 -1.21453 0.94975 -1.15244 3.10268 1.03720 -3.11737 -1.03156 -3.09856 -0.96994 1.11586 -0.98603 1.14259 -3.05479 -0.57433 -2.68758 1.50845 -2.79109 1.37885 -0.70831 1.38355 -0.72970 -2.81685 0.97637 -1.12555 3.10885 2.88159 0.77967 -1.26912 -1.20377 2.97750 0.92871 -2.88019 -0.74818 1.32960 1.39754 -2.75364 -0.67587 -0.80711 1.32490 -2.88051 0.94924 3.02911 -1.16325 3.07743 -1.12589 0.96494 -0.95578 1.12408 -3.06827 -0.91259 -3.10804 1.14069 -3.07128 1.01645 -1.01801 1.16004 -1.03542 -3.06987 -3.13764 1.03445 -1.01845 -1.01629 -3.12738 1.10290 1.04625 -1.06484 -3.11774 0.87412 -1.26973 2.98897 3.07507 0.93123 -1.09326 -1.16730 2.97204 0.94755 -0.89162 -3.08979 1.13040 -3.09729 0.98773 -1.07528 1.13791 -1.06025 -3.12326 -0.91153 1.22446 -3.04229 1.18992 -2.95727 -0.94084 -3.05714 -0.92114 1.09529 2.52746 0.43957 -1.62369 0.41528 -1.67260 2.54732 -1.66785 2.52744 0.46418 0.09918 2.16409 -2.01085 2.21302 -2.00526 0.10299 -1.98256 0.08234 2.19059 0.80124 -2.38701 2.98786 -0.20040 -1.22152 1.87341 2.93610 0.82079 -1.21822 0.74987 -1.36544 2.87874 -1.30393 2.86395 0.82494 0.91846 -1.15120 3.09543 3.04490 0.97524 -1.06132 -1.19961 3.01392 0.97736 -0.82232 2.36703 1.25560 -1.83824 -3.00396 0.18539 3.08144 -0.13095 -0.11004 2.96076 -0.99018 -3.10889 1.09578 1.12074 -0.99797 -3.07648 -3.12623 1.03825 -1.04026 -2.53985 0.65426 -0.38218 2.81193 1.63221 -1.45687 -0.11823 2.97000 3.08979 -0.10517 1.03746 -1.02429 -3.13585 -2.10534 2.11610 0.00453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.004908 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571931e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 23 24 24 24 21 10 23 22 23 6 7 11 25 9 10 16 8 15 26 12 13 27 12 28 29 14 30 14 31 32 33 34 18 19 35 36 37 17 38 39 40 41 42 18 43 44 21 20 45 46 22 47 48 22 24 49 50 51 1.8357 1.4911 1.4002 1.2612 1.252 1.5635 1.5387 1.5539 1.1154 1.5452 1.5489 1.552 1.5614 1.542 1.1125 1.5565 1.5693 1.1144 1.5532 1.1103 1.1074 1.5591 1.1073 1.5688 1.1039 1.1065 1.1094 1.1055 1.5371 1.5488 1.1161 1.1051 1.1022 1.5463 1.1063 1.1091 1.1041 1.1035 1.103 1.5158 1.1125 1.1019 1.3728 1.5386 1.1088 1.1041 1.5284 1.1036 1.1101 1.4892 1.514 1.1039 1.1038 1.0993 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 10 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 7 7 7 12 12 13 6 6 6 12 12 28 2 2 2 6 6 14 5 5 5 14 14 31 8 8 8 9 9 33 8 8 8 18 18 19 10 10 10 11 11 36 7 7 7 17 17 38 6 6 6 40 40 41 15 15 15 18 18 43 13 13 17 13 13 13 20 20 45 19 19 19 22 22 47 1 1 18 3 3 20 2 2 4 23 23 23 49 49 50 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 12 13 27 13 27 27 12 28 29 28 29 29 6 14 30 14 30 30 14 31 32 31 32 32 9 33 34 33 34 34 18 19 35 19 35 35 11 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 18 43 44 43 44 44 17 21 21 20 45 46 45 46 46 22 47 48 47 48 48 18 22 22 20 21 21 4 24 24 49 50 51 50 51 51 116.5126 112.606 104.267 106.1908 119.7474 106.3695 106.8301 108.236 98.441 113.4088 115.4774 110.7952 110.0158 108.9768 112.5833 109.0616 109.708 108.7108 107.7237 112.2864 111.7866 106.5361 111.207 107.6755 107.0049 111.4318 109.0182 110.8046 109.0665 109.4949 106.9026 110.8606 112.6144 107.2118 105.4357 110.6104 110.1534 103.9968 112.0004 110.886 111.9483 110.9733 107.1071 113.6223 109.0119 109.7494 109.8271 108.1151 106.2533 111.1345 111.1725 106.6931 112.353 106.6225 108.5633 105.1522 109.3519 110.846 111.3132 112.7771 107.3994 111.1618 110.3998 109.5831 108.8948 109.6955 107.0119 112.1439 109.5557 111.8869 107.4105 107.616 108.0411 113.0937 108.0813 110.9398 107.2569 110.4463 106.7209 116.2133 120.796 122.9326 112.6855 108.7449 109.8903 109.1864 109.1615 107.0086 111.7757 111.9578 110.0774 108.0501 107.6047 107.1667 120.8971 113.8751 125.117 122.2096 123.6121 114.1039 123.2878 110.3498 126.3624 110.0961 110.2102 109.7179 107.2722 109.7451 109.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 23 23 23 10 10 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 8 8 19 19 35 35 8 8 8 18 18 18 35 35 35 7 7 7 38 38 38 39 39 39 15 15 43 43 44 44 13 13 17 17 13 13 13 45 45 45 46 46 46 19 19 47 47 48 48 1 1 18 18 2 2 2 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 10 10 10 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 6 14 30 4 24 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 14 31 32 14 31 32 14 31 32 12 28 29 12 28 29 12 28 29 2 14 30 2 14 30 2 14 30 40 41 42 40 41 42 40 41 42 12 13 27 12 13 27 12 13 27 17 38 39 17 38 39 17 38 39 9 33 34 9 33 34 9 33 34 18 19 35 18 19 35 18 19 35 8 33 34 8 33 34 8 33 34 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 17 21 17 21 17 21 20 45 46 20 45 46 20 45 46 18 43 44 18 43 44 18 43 44 13 21 13 21 13 21 1 22 1 22 22 47 48 22 47 48 22 47 48 3 21 3 21 3 21 3 20 3 20 49 50 51 49 50 -160.0667 82.0747 -39.2419 -0.183 179.7612 -61.6125 177.9396 61.7523 167.053 46.6051 -69.5822 54.4143 -66.0336 177.7791 59.4233 -178.6221 -59.1138 -177.5229 -55.5683 63.9399 -56.4963 65.4583 -175.0335 -32.8834 -153.9592 86.4536 -159.907 79.0171 -40.57 79.2957 -41.7801 -161.3672 55.9283 -64.5023 178.1141 165.0875 44.657 -72.7267 -69.0016 170.5678 53.1842 -165.0268 -42.878 76.1811 80.0661 -157.785 -38.726 -46.2422 75.9066 -165.0343 54.3355 173.5036 -66.7021 176.285 -64.5469 55.2474 -54.8085 64.3596 -175.8461 -52.2803 -178.0714 65.3639 -175.9597 58.2492 -58.3155 66.4765 -59.3146 -175.8793 -179.7668 59.2728 -58.3477 -58.227 -179.1874 63.1921 59.9512 -61.0093 -178.6297 50.0688 -72.7687 171.2397 176.1746 53.3372 -62.6544 -66.8962 170.2664 54.2748 -51.0943 -177.0371 64.7617 -177.4761 56.5811 -61.6202 65.1861 -60.7567 -178.958 -52.2072 70.1811 -174.2884 68.195 -169.4167 -53.8862 -175.1455 -52.7573 62.7733 144.8319 25.2139 -93.007 23.8205 -95.7974 145.9816 -95.5422 144.8398 26.6189 5.6546 123.9593 -115.2467 126.7654 -114.9299 5.864 -113.6229 4.6818 125.4757 45.8947 -136.7965 171.1795 -11.5116 -70.0048 107.304 168.2538 47.0552 -69.7704 42.9898 -78.2088 164.9656 -74.6802 164.1213 47.2957 52.6053 -65.9803 177.3406 174.4461 55.8604 -60.8187 -68.748 172.6663 55.9872 -47.087 135.6674 71.9759 -105.2698 -172.0897 10.6646 176.5654 -7.5014 -6.3114 169.6218 -56.7267 -178.1134 62.7963 64.2201 -57.1666 -176.257 -179.1132 59.5001 -59.5903 -145.582 37.4494 -21.962 161.0694 93.4478 -83.5207 -6.7277 170.1924 177.0882 -5.9917 59.4325 -58.705 -179.6853 -120.6255 121.237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 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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0.06103 -0.11223 0.15321 -0.04543 -0.07966 -0.43032 -0.13647 -0.07945 0.02065 0.03828 0.11430 0.00653 -0.08126 0.24932 0.05413 -0.23459 0.11383 0.34874 0.13106 -1.18114 -0.46273 -0.31414 -0.18268 0.61813 0.21339 0.28084 -0.02467 0.07617 -0.36731 0.68056 0.02044 -0.05007 -0.29680 0.09986 -0.07728 0.19156 -0.21502 0.11410 0.07432 -0.40796 0.23175 1.62086 0.49306 -1.16726 -0.08244 0.10910 0.28840 -0.34823 0.01340 0.29023 0.28492 -0.19048 -0.22689 -0.16018 -0.20151 0.15537 0.24778 -0.02626 0.14120 -0.24068 0.21798 -0.21683 0.06195 -0.21118 0.09582 -0.01435 0.05621 -0.10745 0.08264 -0.09073 -0.10491 -0.29077 0.07449 -0.05132 -0.18084 -0.00028 0.00076 0.00211 -0.00380 -0.01958 -0.05673 -0.00504 0.00011 -0.00295 -0.01365 0.00513 0.02389 -0.13150 -0.00777 -0.00623 -0.00370 0.00698 -0.00014 -0.00307 -0.00216 -0.00084 0.00376 0.01505 -0.00352 -0.04125 0.00163 0.01286 -0.00080 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 4.3866 1.8752 3.3362 5.8214 -200.2630 -145.7174 -150.8744 4.6887 -3.2441 -2.1433 -34.6448 19.9009 14.7439 4.6887 -3.2441 -2.1433 413.3988 38.4717 2.8012 20.6163 79.9967 134.8106 19.4827 13.3765 0.0450 -19.7490 -15666.3676 -1870.3018 -591.3967 256.9729 -150.5043 -218.7269 -21.0113 -51.8633 -24.8109 -2546.5830 -2494.9869 -413.5187 -55.0602 -27.3330 -60.1164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:24,16,15,17,19,11,20,14,12,9,23,13,8,7,18,5,22,10,21,6,1,4,3,2/CRV:11.3,15.3,17.3,19.3,22.1,23.1/rA:51ClOO1O1CCCCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6;s5;s8s9;s8;s10s11;s7;s6;s15;s13s17;s13;s19;s1s18;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6053056 0.0881872 0.0811544 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= 277 279 281 281 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102059 LenC2= 17316 LenP2D= 53900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.23D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1462.07261797679 -1462.06605804912 0.006559927662 -1462.46963413771 -0.403576088591 -1462.38721419835 0.082419939361 -1462.62595231967 -0.238738121312 -1462.64437871881 -0.018426399144 -1462.64576668862 -0.001387969809 -1462.64601667468 -0.000249986058 -1462.64605146218 -0.000034787497 -1462.64670498783 -0.000653525654 -1462.64671249423 -0.000007506402 -1462.64671003136 0.000002462872 -1462.64671346854 -0.000003437179 -1462.64671366500 -0.000000196458 -1462.64671366946 -0.000000004468 -1462.64671366963 -0.000000000163 -1462.64671366966 -0.000000000031 -1462.64671366980 -0.000000000139 -1462.64671367 18 1.457724881601e+03 -8.039423544760e+03 2.813664780461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72580976e+00 7.37779768e-01 1.31254741e+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 17 8 8 8 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 -0.020572806 -0.034633938 -0.007586823 0.009219449 0.023268149 0.016736803 -0.044657770 0.001437572 -0.023695288 -0.001391124 -0.030775162 -0.030491489 -0.005280976 -0.001752490 0.007315942 0.002409457 0.014216606 0.000015216 0.000591844 0.000765268 -0.010766825 0.002922533 -0.001810681 0.007533119 -0.000987114 0.000793037 0.000355903 -0.025238653 -0.019832815 -0.006145740 -0.002570498 -0.007766476 0.003199188 -0.003266357 -0.000601177 -0.000091687 -0.002150564 0.003626202 -0.011225768 -0.000325909 -0.015018685 -0.007046720 0.005296492 0.002180259 0.003899301 0.001958723 -0.003073724 -0.001758675 -0.006604466 -0.001062927 -0.004910656 0.025295968 -0.010204263 0.010873736 0.007149563 0.001238399 0.006103668 0.003253737 0.002021080 -0.004858545 0.007505957 0.040592478 0.002894155 0.017382720 -0.005840019 0.013706428 0.019480998 0.025945015 0.018763400 0.006919066 -0.000731195 -0.001448252 -0.000418948 0.004339738 -0.006983118 0.000809261 0.001011102 0.008831147 -0.001987061 -0.003007670 -0.007431947 0.001142747 -0.002079335 -0.008202618 0.003039482 0.005967168 0.002214247 -0.001271360 0.000622327 -0.006792529 -0.002137494 -0.005731654 -0.001538316 -0.002897238 -0.002171140 0.006543262 -0.000698635 0.001602393 0.008117025 -0.004178720 0.004787758 -0.002403314 0.002825971 0.000205323 0.009254431 0.005585627 0.002576181 0.003402055 0.005463842 -0.000290780 -0.001566392 0.003478422 -0.005461910 0.001862101 -0.000108736 -0.000047036 -0.007121869 0.003221016 -0.005723118 0.002125542 0.003923222 0.003877048 -0.001286642 -0.006642494 0.000600952 0.001245433 0.001745986 0.001105958 0.008442966 -0.008847295 -0.001988370 -0.001527623 0.001974897 -0.000630538 -0.005999857 0.005021101 0.004143985 0.001439102 -0.006423295 0.002838368 -0.000595688 -0.000815814 0.000378818 0.008185420 -0.000511016 0.004089560 0.007298309 -0.001139100 0.007551299 0.003207807 0.003505363 -0.001546940 -0.002089327 0.044657770 0.010035507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1462.66905517556 -1462.66910093402 -0.000045758454 -1462.66909998978 0.000000944241 -1462.66910128093 -0.000001291149 -1462.66910136203 -0.000000081102 -1462.66910137089 -0.000000008859 -1462.66910137134 -0.000000000451 -1462.66910137137 -0.000000000028 -1462.66910137133 0.000000000038 -1462.66910137 9 1.456292726387e+03 -7.976503042453e+03 2.783088433806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696338 -18.805113 -18.762528 -18.753985 -10.032797 -9.992805 -9.964543 -9.958887 -9.947201 -9.932743 -9.919376 -9.919198 -9.914030 -9.913670 -9.912752 -9.912144 -9.911890 -9.908822 -9.906710 -9.905289 -9.901914 -9.901760 -9.901147 -9.887712 -9.175145 -7.000919 -6.987426 -6.986643 -1.007608 -0.950022 -0.931493 -0.810436 -0.794659 -0.767257 -0.740957 -0.726458 -0.701643 -0.692649 -0.682199 -0.658401 -0.652315 -0.627284 -0.616931 -0.584651 -0.566342 -0.553448 -0.546176 -0.525303 -0.517923 -0.492396 -0.484382 -0.464171 -0.449509 -0.442717 -0.437154 -0.427298 -0.422498 -0.416716 -0.411013 -0.407955 -0.403811 -0.393225 -0.392097 -0.381644 -0.376526 -0.374865 -0.367274 -0.362067 -0.358830 -0.357688 -0.353854 -0.346265 -0.344777 -0.335899 -0.330504 -0.326514 -0.322796 -0.316213 -0.313222 -0.308067 -0.303367 -0.301714 -0.294387 -0.291849 -0.287391 -0.280029 -0.279628 -0.267629 -0.261018 -0.254048 -0.248989 -0.229039 -0.222906 -0.201678 -0.097261 -0.048159 -0.015349 0.007751 0.045327 0.059068 0.068882 0.070381 0.078214 0.080159 0.090965 0.095277 0.097953 0.100102 0.107663 0.113509 0.116220 0.118724 0.121554 0.127445 0.129962 0.133052 0.135450 0.141945 0.145677 0.147204 0.149570 0.153677 0.158512 0.161024 0.165495 0.167504 0.170104 0.171764 0.174216 0.178323 0.182057 0.185921 0.192535 0.197773 0.202001 0.205863 0.210043 0.213080 0.221154 0.224596 0.226974 0.232074 0.234252 0.240938 0.245615 0.254234 0.258300 0.261695 0.268523 0.273965 0.277102 0.278313 0.288369 0.297610 0.299161 0.305817 0.310374 0.316619 0.324705 0.327644 0.340905 0.342460 0.347042 0.355525 0.362216 0.364191 0.367818 0.369736 0.374507 0.381464 0.396150 0.400925 0.408355 0.409344 0.423642 0.427315 0.433638 0.441010 0.446073 0.452767 0.466333 0.469040 0.471991 0.484466 0.488837 0.492303 0.497771 0.502280 0.507134 0.518849 0.527495 0.530834 0.535061 0.541078 0.552627 0.556121 0.566842 0.580113 0.583422 0.593034 0.604746 0.621132 0.630973 0.642406 0.654133 0.674990 0.700268 0.709023 0.710097 0.722622 0.735253 0.751605 0.753752 0.772550 0.792373 0.815451 0.827020 0.840379 0.850501 0.857471 0.862599 0.867529 0.879666 0.883227 0.896813 0.906308 0.919203 0.922731 0.937804 0.950626 0.959703 0.972973 0.981589 0.997396 1.020332 1.024648 1.036076 1.037553 1.053393 1.065072 1.077183 1.081114 1.092319 1.098027 1.101389 1.110939 1.124107 1.128443 1.133297 1.149981 1.158207 1.175080 1.180376 1.212219 1.228229 1.230641 1.249549 1.261353 1.266278 1.278135 1.296250 1.315072 1.329751 1.367734 1.382957 1.414152 1.474530 1.493665 1.533086 1.626663 1.648820 1.660578 1.710611 1.813752 5.895982 5.924624 5.941532 8.857330 22.355869 22.375992 22.470645 22.546417 22.568308 22.586673 22.596424 22.602503 22.606737 22.630491 22.641914 22.655931 22.665057 22.666241 22.692686 22.701883 22.731073 22.735921 22.743766 22.755807 41.525119 41.546739 41.553982 217.764406 137.016893 29.115268 29.117142 29.116905 15.958070 15.955768 15.954144 15.958241 15.954836 15.957082 15.957745 15.957951 15.957049 15.955807 15.955239 15.956819 15.954832 15.956440 15.956829 15.957101 15.957520 15.956848 15.957015 15.955671 21.398446 20.479437 20.497438 20.498048 2.482771 2.623054 2.805553 1.530697 1.563643 2.019683 1.445332 1.534924 1.556038 1.619136 1.492632 1.766020 1.453996 1.622155 1.371245 1.433817 1.456141 1.516492 1.648736 1.371874 1.315799 1.364482 1.350995 1.249045 1.200073 1.294597 1.284271 1.259614 1.441677 1.242059 1.210434 1.190319 1.208108 1.155675 1.601318 1.359725 1.307841 1.446244 1.269830 1.734506 1.347721 1.322748 1.387307 1.174263 1.238814 1.356012 1.452219 1.528614 1.358609 1.313997 1.481831 1.525542 1.298560 1.404225 1.478307 1.462421 1.942760 1.364118 1.256322 1.617208 2.031505 2.053432 1.949858 2.425303 1.826500 2.377032 1.852938 2.259952 2.643484 1.877039 1.919661 1.131457 1.106006 1.113601 1.194632 1.315595 1.201829 1.137344 1.299257 1.266549 0.990697 1.184893 1.176207 1.207530 1.316984 1.218997 1.202490 1.245003 1.286071 1.276661 1.359588 1.445842 1.252185 1.192159 1.389612 1.285121 1.229482 1.431339 1.291177 1.428018 1.220736 1.615447 1.266048 1.418641 1.657891 1.637938 1.366948 1.373523 1.368814 1.526700 1.583650 1.493414 1.641905 1.511973 1.575033 1.317566 1.341582 1.733704 1.485705 1.557018 1.531355 1.527973 1.577288 1.423300 1.678426 1.717375 1.548572 1.537907 1.572020 1.704141 1.947453 1.868734 2.045877 1.998363 1.900279 2.078989 2.044251 2.016867 1.555171 2.161638 2.167312 2.189761 1.978377 2.228207 1.864902 1.981627 2.179562 2.052109 2.317950 2.322406 2.036064 2.092546 1.990946 1.988150 2.302436 2.085297 2.241984 2.356189 2.237261 2.594558 2.196424 2.324737 2.623347 2.529976 2.140718 2.666957 1.959749 1.969274 2.138782 1.949853 2.095266 2.133363 2.112928 2.376068 2.270194 2.311269 2.264891 2.306510 2.444693 2.536621 2.498044 2.700006 2.358323 2.211339 2.380831 2.448442 2.309331 2.491997 2.414986 2.446331 2.703465 2.751276 2.853585 2.556997 2.869584 2.763810 2.568348 2.923882 2.857388 2.938220 2.786762 2.914158 2.998053 2.991929 3.023416 3.013349 3.014568 2.985276 2.909613 2.797159 2.849430 2.964876 2.891425 2.948616 2.852105 2.964073 2.812402 2.704044 2.659483 2.795238 2.742994 2.828681 2.742465 2.853868 2.693775 2.846090 2.784057 2.871956 2.847077 2.955738 3.178121 2.857402 2.848883 2.904659 2.871110 3.030531 2.863206 2.914986 3.133080 3.083135 3.252513 3.441613 3.751966 4.906200 4.755140 5.128764 16.517175 16.576793 16.511263 34.883653 57.415471 57.406040 57.418971 57.410966 57.416257 57.407325 57.409986 57.403932 57.392048 57.403011 57.403687 57.387829 57.390634 57.393783 57.374020 57.389763 57.393578 57.393137 57.393930 57.397722 105.845755 105.843993 105.842961 561.973180 1.456292726387D+03 PT10268.500S 2017-07-27T23:31:12.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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 0.74382 1.22404 0.97460 1.00928 1.09221 0.90834 1.79742 1.78959 1.80167 0.22724 0.22797 0.22740 0.86144 0.76059 0.90968 0.81065 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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0.26054 0.50334 0.25014 0.50347 0.25015 0.50561 0.24739 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 Cl O O O 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 -0.031218 -0.273900 -0.194638 -0.244407 -0.123552 0.371512 -0.145068 -0.071347 -0.530716 -0.103588 -0.550495 -0.523420 -0.238502 -0.459135 -0.483221 -0.816777 -0.627880 0.633788 -0.468455 -0.542412 -0.568954 0.218175 0.275708 -0.761933 0.219395 0.235168 0.229410 0.203280 0.221100 0.261216 0.216516 0.228226 0.212309 0.226704 0.238366 0.223440 0.240410 0.228133 0.225124 0.229204 0.244585 0.215179 0.225139 0.260889 0.221861 0.231455 0.250656 0.232772 0.246524 0.246382 0.246995 0.00000 2.02094292e+00 6.38863073e-01 1.43501425e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1367 1.6238 3.6474 6.5059 -205.2080 -143.6374 -153.6821 1.8858 0.6598 -1.2099 -37.6989 23.8718 13.8270 1.8858 0.6598 -1.2099 490.6781 32.8391 9.5410 38.6103 66.9709 143.9965 3.8471 8.6466 0.4144 -11.0306 -16180.3005 -1947.2671 -643.8036 161.7770 21.4100 -258.8824 10.3810 19.0148 3.8362 -2545.3293 -2615.4323 -432.1702 -3.9967 -23.7632 -89.2069 0 -1462.6691014 5.549E-9 2.153E-5 -28.0281756,17.7481042,10.2800714,1.4020568,0.4905377,-0.8995068 C01 [X(C20H27Cl1O3)] 2.0209429 0.6388631 1.4350142 @ -0.000027957 -0.000055884 -0.000006055 -0.000050729 -0.000056587 -0.000028809 0.000008580 0.000009405 -0.000019934 0.000001546 0.000043794 0.000049823 0.000003473 -0.000001245 -0.000003276 -0.000019985 -0.000020065 0.000007361 -0.000004520 0.000005502 0.000020565 0.000029959 -0.000009959 -0.000023748 -0.000000771 -0.000019349 -0.000005804 0.000089852 0.000059462 -0.000000460 0.000016956 0.000028770 -0.000021926 0.000009898 -0.000004830 0.000005019 -0.000052869 -0.000011673 0.000039964 -0.000030523 0.000023666 0.000026630 0.000018921 0.000002882 -0.000033210 -0.000020042 0.000003685 0.000008492 -0.000026615 -0.000001942 0.000045024 -0.000019297 -0.000005542 -0.000008087 0.000020291 0.000004527 -0.000014118 -0.000053481 0.000008886 -0.000006569 0.000057548 0.000084066 0.000010089 0.000019187 -0.000039789 0.000039895 0.000030129 -0.000022030 -0.000037763 -0.000021303 -0.000012902 -0.000030992 0.000005921 0.000005034 -0.000002058 0.000001122 0.000004174 -0.000007989 -0.000002110 0.000006339 0.000011375 -0.000004486 0.000006744 0.000008138 -0.000007633 -0.000007587 -0.000002845 0.000003269 -0.000010686 0.000007149 0.000000586 0.000005178 0.000006324 0.000006848 0.000002698 -0.000005760 -0.000000340 -0.000006677 -0.000001333 0.000006309 -0.000005421 0.000009012 0.000000140 -0.000004639 -0.000015639 0.000005125 -0.000004846 -0.000017821 -0.000006448 0.000002135 -0.000007994 0.000001155 0.000004827 -0.000003094 -0.000001463 -0.000003122 0.000012851 0.000000261 0.000005711 -0.000005492 -0.000011993 -0.000006908 -0.000002775 -0.000008116 -0.000001240 0.000004209 0.000011654 0.000002095 -0.000024509 0.000012806 0.000001855 -0.000002582 -0.000004116 0.000002368 0.000012746 -0.000005335 -0.000008575 -0.000001309 0.000007064 -0.000012404 0.000016834 0.000013786 -0.000011034 0.000001202 -0.000000272 0.000004616 -0.000008558 0.000003925 0.000003626 0.000000012 -0.000005907 0.000012891 0.000007799 323.6651999999998 AuxInfo=1/0/N:24,16,15,17,19,11,20,14,12,9,23,13,8,7,18,5,22,10,21,6,1,4,3,2/CRV:11.3,15.3,17.3,19.3,22.1,23.1/rA:51ClOO1O1CCCCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6;s5;s8s9;s8;s10s11;s7;s6;s15;s13s17;s13;s19;s1s18;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000101462 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6651999999998 0 1 AuxInfo=1/0/N:24,16,15,17,19,11,20,14,12,9,23,13,8,7,18,5,22,10,21,6,1,4,3,2/CRV:11.3,15.3,17.3,19.3,22.1,23.1/rA:51ClOO1O1CCCCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6;s5;s8s9;s8;s10s11;s7;s6;s15;s13s17;s13;s19;s1s18;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18903.inp" -scrdir="/scratch/" chk=000101462-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 000101462 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000689 0.000105 0.028853 0.010200 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.699024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2274.4527703804 302 696 302 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H27ClO3 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 0 323.6651999999998 AuxInfo=1/0/N:24,16,15,17,19,11,20,14,12,9,23,13,8,7,18,5,22,10,21,6,1,4,3,2/CRV:11.3,15.3,17.3,19.3,22.1,23.1/rA:51ClOO1O1CCCCCCCCCCCCCC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6;s5;s8s9;s8;s10s11;s7;s6;s15;s13s17;s13;s19;s1s18;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;s20;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6053056 0.0881872 0.0811544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102059 LenC2= 17316 LenP2D= 53900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.23D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 275 276 276 279 280 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1462.12769446558 -1461.99497033365 0.132724131925 -1462.42231313200 -0.427342798344 -1462.40735911574 0.014954016253 -1462.60899753411 -0.201638418370 -1462.66562448361 -0.056626949495 -1462.66751457571 -0.001890092102 -1462.66824252793 -0.000727952218 -1462.66832281684 -0.000080288915 -1462.66832833819 -0.000005521343 -1462.66900196042 -0.000673622238 -1462.66900976823 -0.000007807801 -1462.66900835176 0.000001416468 -1462.66901000697 -0.000001655214 -1462.66901012162 -0.000000114650 -1462.66901012668 -0.000000005059 -1462.66901012705 -0.000000000368 -1462.66901012712 -0.000000000075 -1462.66901012715 -0.000000000031 -1462.66901013 19 1.456293097845e+03 -7.976503380531e+03 2.783088502178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.34D+02 1.37D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.48D+02 4.82D+00. 155 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.95D-01 1.41D-01. 153 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 4.49D-04 1.86D-03. 87 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.61D-08 1.42D-05. 5 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 3.51D-12 1.35D-07. 1 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.25D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 713 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.921 0.798 212.264 -11.421 -2.801 165.116 472.990 -6.319 355.856 -40.606 -12.332 335.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11967.100S 2017-07-28T00:21:36.000+02:00 -100.69634 -18.80510 -18.76253 -18.75399 -10.03279 -9.99281 -9.96455 -9.95888 -9.94720 -9.93275 -9.91937 -9.91920 -9.91403 -9.91366 -9.91275 -9.91213 -9.91189 -9.90881 -9.90670 -9.90530 -9.90191 -9.90176 -9.90114 -9.88771 -9.17515 -7.00092 -6.98743 -6.98665 -1.00760 -0.95002 -0.93149 -0.81043 -0.79465 -0.76726 -0.74095 -0.72646 -0.70164 -0.69265 -0.68220 -0.65840 -0.65232 -0.62728 -0.61693 -0.58465 -0.56634 -0.55345 -0.54617 -0.52531 -0.51792 -0.49239 -0.48438 -0.46417 -0.44950 -0.44271 -0.43715 -0.42730 -0.42249 -0.41671 -0.41101 -0.40796 -0.40381 -0.39322 -0.39210 -0.38164 -0.37653 -0.37487 -0.36727 -0.36207 -0.35883 -0.35769 -0.35385 -0.34627 -0.34478 -0.33590 -0.33050 -0.32652 -0.32280 -0.31622 -0.31322 -0.30807 -0.30337 -0.30171 -0.29439 -0.29185 -0.28739 -0.28003 -0.27963 -0.26763 -0.26102 -0.25405 -0.24899 -0.22904 -0.22291 -0.20168 -0.09726 -0.04816 -0.01535 0.00775 0.04534 0.05907 0.06888 0.07038 0.07821 0.08016 0.09097 0.09528 0.09795 0.10010 0.10766 0.11351 0.11622 0.11873 0.12155 0.12744 0.12996 0.13305 0.13545 0.14194 0.14568 0.14720 0.14957 0.15367 0.15851 0.16102 0.16550 0.16751 0.17011 0.17176 0.17422 0.17832 0.18206 0.18592 0.19254 0.19777 0.20201 0.20586 0.21004 0.21308 0.22116 0.22460 0.22698 0.23207 0.23425 0.24093 0.24561 0.25423 0.25830 0.26169 0.26852 0.27397 0.27710 0.27831 0.28837 0.29761 0.29917 0.30583 0.31038 0.31662 0.32471 0.32765 0.34091 0.34246 0.34705 0.35552 0.36222 0.36419 0.36781 0.36974 0.37450 0.38147 0.39615 0.40092 0.40836 0.40934 0.42365 0.42731 0.43364 0.44101 0.44607 0.45277 0.46633 0.46904 0.47199 0.48446 0.48884 0.49231 0.49778 0.50228 0.50714 0.51885 0.52750 0.53085 0.53505 0.54108 0.55264 0.55613 0.56684 0.58012 0.58343 0.59305 0.60476 0.62115 0.63097 0.64241 0.65415 0.67501 0.70031 0.70904 0.71010 0.72264 0.73525 0.75162 0.75376 0.77255 0.79237 0.81546 0.82702 0.84037 0.85051 0.85748 0.86259 0.86753 0.87967 0.88323 0.89681 0.90632 0.91920 0.92273 0.93781 0.95063 0.95971 0.97298 0.98159 0.99740 1.02033 1.02465 1.03607 1.03755 1.05339 1.06508 1.07719 1.08110 1.09231 1.09801 1.10139 1.11093 1.12410 1.12845 1.13330 1.14999 1.15821 1.17508 1.18038 1.21221 1.22823 1.23064 1.24955 1.26135 1.26627 1.27814 1.29625 1.31508 1.32975 1.36774 1.38296 1.41415 1.47453 1.49366 1.53309 1.62667 1.64882 1.66059 1.71062 1.81376 5.89599 5.92463 5.94155 8.85733 22.35587 22.37600 22.47065 22.54642 22.56831 22.58668 22.59643 22.60251 22.60674 22.63049 22.64192 22.65593 22.66506 22.66624 22.69269 22.70189 22.73108 22.73592 22.74377 22.75581 41.52512 41.54675 41.55398 217.76440 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 Cl O O O 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 -0.031222 -0.273931 -0.194639 -0.244415 -0.123340 0.371470 -0.144915 -0.071544 -0.530785 -0.103474 -0.550491 -0.523415 -0.238967 -0.459156 -0.483152 -0.816846 -0.628123 0.634184 -0.468274 -0.542498 -0.568937 0.218233 0.275729 -0.761956 0.219299 0.235108 0.229485 0.203299 0.221120 0.261194 0.216518 0.228227 0.212345 0.226692 0.238446 0.223437 0.240403 0.228131 0.225099 0.229209 0.244590 0.215186 0.225143 0.260900 0.221841 0.231416 0.250661 0.232794 0.246529 0.246382 0.247007 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 Cl O O O C C C C C C C C C C C C C C C C C C C C -0.031222 -0.273931 -0.194639 -0.244415 0.095959 0.371470 0.090193 0.157941 -0.106365 0.157719 -0.105746 -0.084378 -0.000521 0.004684 -0.029923 -0.127860 -0.142080 0.634184 -0.015017 -0.059043 -0.568937 0.218233 0.275729 -0.022037 0.00001 -2.05412961e+00 -5.29095169e-01 1.43242824e+00 3.13921144e+02 7.97676990e-01 2.12264024e+02 -1.14211381e+01 -2.80105785e+00 1.65116119e+02 -11.8756 -4.1461 -0.1131 -0.0729 -0.0171 3.8680 21.8007 29.0911 40.0111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7613 28.9675 40.0041 46.6054 58.2719 67.7380 82.3730 99.3387 133.8388 157.0092 158.5589 183.5133 187.9547 211.0728 213.3459 239.0497 244.6244 252.4967 269.5067 283.5128 291.9134 322.3104 341.2164 360.9448 385.1701 397.6689 421.2504 437.8425 455.9830 471.3519 478.8953 505.0349 533.7177 535.4093 540.6533 554.6891 569.9196 579.5793 628.3588 654.3569 681.7277 696.3475 734.0950 791.0534 809.3509 818.4225 830.7710 836.2206 856.6455 870.5348 893.9271 909.1613 923.5236 949.9381 960.7297 972.9786 976.0082 994.7627 998.7263 1011.1685 1016.6929 1021.2671 1027.3876 1040.7693 1041.0510 1053.8918 1072.7979 1082.7601 1088.2508 1090.6524 1113.9554 1123.1777 1129.2612 1143.9457 1162.6738 1171.5630 1181.1439 1193.6774 1202.3275 1206.5973 1215.4861 1226.9152 1228.2643 1244.4559 1246.9712 1257.0810 1274.7892 1278.2037 1284.1195 1288.8557 1291.2606 1300.6747 1304.8291 1319.0390 1322.0769 1326.4797 1332.7541 1333.8282 1343.3691 1347.5865 1353.7366 1356.9186 1373.5694 1382.1474 1391.1690 1442.4229 1453.1146 1454.2637 1456.2208 1461.0372 1467.5716 1468.0484 1469.0482 1474.5059 1480.1476 1490.0207 1494.3781 1590.0965 1602.3877 1647.3240 2902.9505 2909.7650 2928.9819 2945.4035 2950.3657 2962.2766 2973.3619 2973.9731 2976.9820 2983.2555 2993.7581 2998.9133 3006.8696 3008.6869 3020.4011 3028.8315 3041.1347 3042.4178 3055.9789 3056.5360 3070.8413 3075.2576 3086.7163 3090.9981 3094.8225 3095.1292 3142.7769 7.1944 7.5122 2.1594 1.9702 4.3165 2.6638 3.7225 2.8626 3.2705 3.2496 2.7166 3.0343 2.4443 2.3136 1.8528 4.2846 3.5579 3.0767 2.8375 2.8911 5.4739 3.4004 3.1235 2.4995 3.7504 2.9199 3.6768 3.4664 3.5023 3.0377 3.4455 3.0733 2.9320 3.7120 3.4916 3.0159 3.1216 3.0048 3.7413 3.0927 4.3480 3.6953 2.3017 2.4633 2.1798 2.3896 2.0049 1.9143 2.0150 3.2303 2.8873 2.3216 2.0312 1.9716 2.5209 2.4819 2.2818 2.0435 2.2295 2.1782 2.2694 2.5549 1.9729 1.7779 2.2492 2.3527 2.0039 2.9747 2.0017 2.0490 1.6827 1.6002 1.9213 1.6665 1.9851 1.8581 1.7637 1.8560 2.3552 1.7505 1.4327 1.5549 1.7011 1.4614 1.3433 1.5067 1.4242 1.6160 1.4325 1.5415 1.4738 1.7345 1.3571 1.4804 1.3828 1.3294 1.4402 1.3487 1.4384 1.4327 1.4067 1.4882 1.5179 1.2514 1.2220 1.0820 1.0637 1.0848 1.0474 1.0738 1.0794 1.0864 1.0868 1.0772 1.0802 1.0778 1.0605 9.3413 11.3014 9.3117 1.0792 1.0805 1.0814 1.0695 1.0828 1.0628 1.0659 1.0653 1.0626 1.0621 1.0608 1.0378 1.0381 1.0840 1.0632 1.0964 1.0994 1.0997 1.1010 1.0976 1.0954 1.0906 1.0994 1.1011 1.0974 1.0984 1.1009 0.0020 0.0037 0.0020 0.0025 0.0086 0.0072 0.0149 0.0166 0.0345 0.0472 0.0402 0.0602 0.0509 0.0607 0.0497 0.1443 0.1254 0.1156 0.1214 0.1369 0.2748 0.2081 0.2143 0.1919 0.3278 0.2721 0.3844 0.3915 0.4290 0.3976 0.4656 0.4618 0.4921 0.6269 0.6013 0.5467 0.5974 0.5947 0.8703 0.7802 1.1906 1.0557 0.7308 0.9082 0.8413 0.9430 0.8153 0.7887 0.8712 1.4423 1.3594 1.1306 1.0207 1.0483 1.3709 1.3843 1.2806 1.1914 1.3102 1.3122 1.3821 1.5700 1.2269 1.1347 1.4362 1.5396 1.3588 2.0548 1.3967 1.4360 1.2303 1.1894 1.4436 1.2849 1.5810 1.5026 1.4497 1.5581 2.0060 1.5016 1.2471 1.3790 1.5120 1.3335 1.2306 1.4028 1.3636 1.5555 1.3917 1.5087 1.4478 1.7288 1.3614 1.5176 1.4240 1.3782 1.5072 1.4137 1.5294 1.5329 1.5189 1.6144 1.6874 1.4085 1.3934 1.3264 1.3233 1.3517 1.3087 1.3505 1.3698 1.3795 1.3819 1.3798 1.3943 1.4099 1.3954 13.9157 17.0969 14.8880 5.3582 5.3900 5.4662 5.4667 5.5533 5.4946 5.5520 5.5513 5.5485 5.5692 5.6019 5.4989 5.5297 5.7813 5.7147 5.9263 5.9909 5.9972 6.0579 6.0414 6.0862 6.0769 6.1715 6.1981 6.1929 6.1999 6.4065 2.2627 1.1431 0.9268 1.4500 2.3159 0.2009 1.4746 0.2618 2.1763 3.0503 0.4148 2.6575 0.0481 0.3069 0.6960 0.3464 6.4935 0.3235 0.9706 0.9472 2.5731 1.3798 0.3236 0.6771 1.8177 0.0357 0.9285 0.2757 3.4749 0.1798 0.1982 4.6479 4.4256 3.6243 11.3488 9.7664 3.4586 5.7072 2.1617 5.4785 2.7241 5.6004 0.7239 28.4359 0.8959 0.6567 21.0822 12.3086 3.0763 28.6882 11.6116 2.4712 3.8122 31.0716 3.8574 13.9640 29.9859 5.0764 146.9433 36.1362 3.5576 24.1549 6.2642 9.5280 1.1392 23.8092 4.4570 5.9454 4.4635 7.3745 22.6205 3.5078 4.9504 5.1989 1.6785 4.5416 21.2195 6.4289 296.2729 33.2443 112.0411 3.9829 5.9241 9.5942 5.3611 12.7447 1.6955 4.5783 1.2556 6.3393 0.7120 11.2427 0.6890 2.1936 3.3255 4.2879 0.0037 0.0828 3.3137 1.3529 0.6422 0.5501 1.7518 50.9499 33.6109 14.2657 24.7967 16.6742 19.1210 2.4047 7.4864 8.8894 8.6066 9.6236 2.2670 12.6505 5.2941 153.4063 154.6179 187.5661 9.7482 7.8183 3.9515 7.5097 31.2552 35.6880 24.7187 1.1599 52.3854 34.0650 27.3024 27.7864 2.2266 9.6803 32.2292 35.4621 4.1748 92.5167 18.7141 28.0218 16.8766 9.1109 39.2478 17.7079 8.1886 37.7980 12.4416 17 8 8 8 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 0.07 0.00 0.14 0.00 -0.05 0.04 0.10 0.01 0.25 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