Gaussian 09 GINC-KIMIK2071 CBGUSER 000296317 EM64L-G09RevD.01 17-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 332.2911999999998 0 1 AuxInfo=1/0/N:24,25,21,22,7,8,6,10,20,19,17,18,23,16,9,15,11,12,13,14,4,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:53SO1ONNCCCC3CC3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s1s9s10;;s2s9s12;s1s12;s4s12;s14;s4;s5s17;s15;s16s19;s5;s5;s3s16;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s17;s17;s18;s18;s4;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24851.inp" -scrdir="/scratch/" chk=000296317.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 000296317 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 32 16 16 14 14 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 31.9720718 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 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 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 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 14 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 11 14 13 23 53 15 17 38 18 21 22 7 9 26 27 8 28 29 10 30 31 11 13 11 32 33 13 14 15 16 19 20 23 18 34 35 36 37 20 39 40 24 41 42 25 43 44 45 46 47 48 49 50 51 52 1.7506 1.7662 1.2359 1.4457 0.9903 1.3718 1.4779 1.0445 1.496 1.5002 1.5019 1.5333 1.5095 1.1112 1.1111 1.5332 1.1056 1.1073 1.5376 1.1051 1.1076 1.342 1.4813 1.4952 1.1137 1.1109 1.4694 1.4015 1.4442 1.3957 1.4311 1.4082 1.4985 1.5473 1.1155 1.1129 1.1096 1.113 1.3778 1.0888 1.0917 1.5294 1.1113 1.114 1.5293 1.1116 1.113 1.1106 1.1029 1.0947 1.0984 1.0963 1.0959 1.0988 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 23 15 15 17 18 18 21 7 7 7 9 9 26 6 6 6 8 8 28 7 7 7 10 10 30 6 6 11 8 8 8 11 11 32 1 1 9 13 13 14 2 2 9 1 1 12 4 4 12 14 14 20 4 4 4 18 18 34 5 5 5 17 17 36 15 15 20 16 16 19 5 5 5 24 24 41 5 5 5 25 25 43 3 3 3 16 16 45 21 21 21 47 47 48 22 22 22 50 50 51 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 53 17 38 38 21 22 22 9 26 27 26 27 27 8 28 29 28 29 29 10 30 31 30 31 31 11 13 13 11 32 33 32 33 33 9 10 10 14 15 15 9 12 12 12 16 16 12 19 19 20 23 23 18 34 35 34 35 35 17 36 37 36 37 37 20 39 39 19 40 40 24 41 42 41 42 42 25 43 44 43 44 44 16 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 104.0845 109.6675 123.834 119.1022 116.4939 111.968 111.079 111.5762 112.8779 110.2218 110.4605 109.6127 108.2362 105.1249 110.8216 109.8796 109.7659 110.2833 109.8339 106.1494 110.5944 110.4884 109.7359 109.9118 109.6839 106.335 121.4071 114.0713 124.5019 111.9999 109.6043 109.3973 108.7296 111.2962 105.6033 123.8074 111.1396 125.0526 122.4533 120.4875 117.0522 118.1025 120.6157 121.2697 123.0176 113.5607 123.4069 120.3839 120.3249 119.2747 118.6967 120.3453 120.9289 110.9013 111.2285 108.2106 109.7247 110.6745 105.9846 106.8533 113.8156 110.6394 110.5307 109.2484 105.7316 120.815 119.236 119.946 120.6985 119.4003 119.9008 110.0869 112.8032 107.9165 110.2402 109.0468 106.6017 109.8911 112.7762 108.3933 110.1752 108.9741 106.4995 109.7362 102.4992 109.3609 111.7692 113.2096 109.7177 110.9905 110.8204 112.0735 107.9087 107.8308 107.0226 112.0564 110.8755 111.0467 106.8211 107.902 107.9382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 53 53 53 17 17 38 38 15 15 15 38 38 38 21 21 21 22 22 22 18 18 18 22 22 22 18 18 18 21 21 21 9 9 9 26 26 26 27 27 27 7 7 26 26 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 13 13 6 6 11 11 8 8 32 32 33 33 14 14 15 15 13 13 15 15 13 13 14 14 1 1 12 12 4 4 12 12 14 14 23 23 14 14 14 20 20 20 4 4 4 34 34 34 35 35 35 15 15 39 39 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 14 14 23 23 23 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 9 10 12 16 16 45 46 12 19 12 19 18 34 35 18 34 35 17 36 37 17 36 37 24 41 42 24 41 42 25 43 44 25 43 44 8 28 29 8 28 29 8 28 29 11 13 11 13 11 13 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 10 1 10 2 12 2 12 1 9 1 9 1 9 2 9 2 9 1 16 1 16 4 19 4 19 20 23 20 23 20 39 20 39 19 40 19 40 3 45 46 3 45 46 5 36 37 5 36 37 5 36 37 16 40 16 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 7.1499 -172.6386 -9.4429 171.9121 73.599 -167.5122 -51.141 174.9447 -6.5437 3.9161 -177.5723 -83.4818 38.9243 154.9514 87.7613 -149.8326 -33.8054 -142.5418 95.1642 -23.7135 91.9763 -30.3177 -149.1954 71.8991 -51.6975 -169.1922 -162.8927 73.5107 -43.984 -159.4189 77.2341 -40.4262 74.8805 -48.4665 -166.1267 -45.68 -167.8138 75.8125 -168.6149 69.2513 -47.1224 75.6494 -46.4844 -162.8581 17.1243 -164.4189 140.3977 -41.1455 -105.4573 72.9995 60.1345 -177.9412 -61.0027 -177.9677 -56.0434 60.8951 -61.318 60.6062 177.5447 -44.1957 76.5702 -168.0818 -166.4582 -45.6923 69.6557 76.9724 -162.2618 -46.9137 178.106 -2.135 -0.1842 179.5748 -3.5905 175.1517 174.8112 -6.4465 -164.1644 16.0504 74.5641 -105.2212 -41.3483 138.8664 -177.5032 3.7859 3.4851 -175.2258 4.9482 -176.5398 -176.0081 2.5039 -5.1851 176.2877 175.7513 -2.7758 177.5393 -4.4035 -1.0996 176.9576 -176.749 2.6314 1.779 -178.8406 -0.0646 179.7194 -178.11 1.674 29.8546 -83.1535 152.3382 -152.1321 94.8598 -29.6484 174.6722 -60.9964 54.9437 51.3961 175.7275 -68.3324 -65.218 59.1134 175.0535 -0.3206 179.8965 -179.6967 0.5204 171.8009 51.9154 -67.5687 -63.1228 176.9917 57.5077 53.5862 -66.2993 174.2166 -68.6747 50.58 170.5762 56.1837 175.4384 -64.5654 172.6896 -68.0557 51.9405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 318 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 53 53 53 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= 22155 NPrTT= 110354 LenC2= 17946 LenP2D= 53889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00240 0.00345 0.00401 0.00424 0.00468 0.00525 0.00545 0.00598 0.00733 0.00866 0.01035 0.01185 0.01227 0.01321 0.01418 0.01533 0.01654 0.01728 0.01800 0.01830 0.01900 0.01954 0.02028 0.02127 0.02194 0.02779 0.03039 0.03725 0.04028 0.04089 0.04099 0.04265 0.04372 0.04723 0.04893 0.05242 0.05377 0.05385 0.05428 0.05458 0.05507 0.05530 0.05617 0.05631 0.05690 0.05966 0.06014 0.06519 0.07237 0.07296 0.07831 0.08005 0.09048 0.09296 0.09358 0.09395 0.09405 0.09499 0.09681 0.11633 0.12072 0.12171 0.12555 0.12783 0.12899 0.12915 0.14169 0.15366 0.15718 0.15975 0.15990 0.16002 0.16009 0.16027 0.16057 0.16090 0.16302 0.18567 0.19316 0.19346 0.19476 0.21021 0.21570 0.22288 0.22387 0.22527 0.22812 0.23409 0.23957 0.24361 0.24676 0.24706 0.25019 0.25286 0.25999 0.26100 0.27902 0.27949 0.28163 0.28478 0.28798 0.29510 0.29551 0.30320 0.30936 0.31893 0.32097 0.32191 0.32217 0.32251 0.32294 0.32312 0.32345 0.32413 0.32433 0.32479 0.32490 0.32511 0.32549 0.32625 0.32716 0.32859 0.32889 0.33078 0.33125 0.33242 0.33293 0.33373 0.33817 0.33865 0.34122 0.34175 0.34258 0.34296 0.34390 0.34629 0.34947 0.35065 0.35575 0.36658 0.37868 0.41060 0.41851 0.42344 0.43686 0.48825 0.49464 0.51526 0.52183 0.53773 0.76737 0.93532 RFO step: Lambda=-8.34187434D-08. 1 2 3 0.00155453 0.00000119 0.00000000 0.00000055 0.00000011 0.00000011 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 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 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-0.00053 -0.00052 -0.00036 0.00024 0.00005 -0.00005 -0.00025 -0.00049 -0.00042 -0.00052 -0.00018 -0.00011 -0.00021 0.00098 0.00073 0.00077 0.00080 0.00055 0.00059 0.00087 0.00062 0.00066 0.00029 0.00049 0.00013 0.00033 0.00052 0.00050 0.00055 0.00031 0.00029 0.00035 0.00030 0.00028 0.00034 -0.00118 -0.00108 -0.00117 -0.00090 -0.00080 -0.00089 -0.00100 -0.00090 -0.00100 3.40687 3.44548 2.46418 2.80517 1.87366 2.59893 2.76800 1.97422 2.80073 2.81006 2.81251 2.91468 2.88406 2.08768 2.09515 2.91537 2.08993 2.09505 2.91989 2.08980 2.09293 2.59618 2.79350 2.87419 2.09717 2.09276 2.79370 2.70629 2.77655 2.68886 2.70039 2.67722 2.86061 2.93857 2.09031 2.08840 2.10956 2.08742 2.64267 2.06528 2.07399 2.91153 2.11552 2.08840 2.91185 2.11608 2.09071 2.08727 2.09618 2.09017 2.08611 2.08963 2.08828 2.08611 2.09032 1.80570 1.88826 2.18137 1.97607 2.12476 1.98435 1.96674 1.97993 1.98277 1.94137 1.92582 1.89086 1.88737 1.82841 1.93309 1.91265 1.91721 1.93009 1.90354 1.86605 1.91720 1.93900 1.91070 1.91018 1.91388 1.87232 2.10508 2.00903 2.16861 1.95415 1.91405 1.93135 1.89482 1.91425 1.85208 2.16135 1.95087 2.17073 2.14682 2.08564 2.05049 2.02963 2.10970 2.14366 2.13066 2.00393 2.14840 2.09317 2.11512 2.07488 2.04773 2.14673 2.08862 1.97747 1.94598 1.87626 1.89647 1.90458 1.85898 1.94078 1.96050 1.90847 1.89875 1.89581 1.85668 2.10821 2.08942 2.08555 2.13640 2.06726 2.07952 1.96708 1.94575 1.88040 1.91607 1.89296 1.85718 1.97540 1.94173 1.87914 1.91640 1.89253 1.85354 1.98954 1.79626 1.92257 1.95437 1.90547 1.89163 1.92952 1.92066 1.95085 1.89946 1.87636 1.88541 1.95419 1.92204 1.92730 1.88325 1.87681 1.89855 0.08760 -3.07670 -0.12644 3.03555 0.87105 2.99145 -1.27774 3.09876 -0.04771 0.00422 3.14093 -1.39618 0.74983 2.78121 1.69456 -2.44261 -0.41123 -2.49254 1.65796 -0.39910 1.50657 -0.62612 -2.68318 1.29684 -0.86708 -2.89863 -2.70880 1.41047 -0.62109 -2.67787 1.43775 -0.58646 1.31902 -0.84855 -2.87276 -0.78906 -2.92317 1.31482 -2.92808 1.22100 -0.82420 1.33367 -0.80044 -2.84564 0.24954 -2.92316 2.41617 -0.75653 -1.89447 1.21601 1.08335 -3.08382 -1.01913 -3.07594 -0.95992 1.10477 -1.02864 1.08738 -3.13112 -0.81364 1.29086 -2.95499 -2.94687 -0.84238 1.19496 1.28691 -2.89178 -0.85445 3.12108 0.00504 0.01356 -3.10247 -0.04891 3.07163 3.06029 -0.10235 -2.83134 0.28739 1.33622 -1.82823 -0.68030 2.43844 -3.10767 0.05591 0.05767 -3.06193 0.06963 -3.09407 -3.09527 0.02422 -0.04840 3.09796 3.11564 -0.02118 3.10981 -0.04718 -0.01115 3.11505 -3.13062 0.01123 0.00614 -3.13520 -0.00542 3.13318 -3.13215 0.00645 1.19484 -0.83544 -2.93029 -1.96249 2.29041 0.19557 -3.10057 -0.93250 1.08167 1.00949 -3.10562 -1.09144 -1.01090 1.15718 -3.11183 0.00764 -3.13093 -3.13420 0.01041 3.12161 1.02286 -1.07208 -0.98137 -3.08011 1.10813 1.04118 -1.05756 3.13068 -1.07797 1.01737 3.11445 1.10335 -3.08449 -0.98741 3.12149 -1.06635 1.03073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.007877 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895374e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 14 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 11 14 13 23 53 15 17 38 18 21 22 7 9 26 27 8 28 29 10 30 31 11 13 11 32 33 13 14 15 16 19 20 23 18 34 35 36 37 20 39 40 24 41 42 25 43 44 45 46 47 48 49 50 51 52 1.8029 1.8234 1.304 1.4844 0.9915 1.3753 1.4648 1.0447 1.4821 1.4871 1.4883 1.5424 1.5262 1.1048 1.1087 1.5427 1.1059 1.1086 1.5451 1.1059 1.1075 1.3738 1.4782 1.521 1.1098 1.1074 1.4783 1.4321 1.4692 1.4228 1.429 1.4168 1.5138 1.555 1.1062 1.1051 1.1164 1.1046 1.3984 1.0929 1.0975 1.5407 1.1195 1.1051 1.5409 1.1198 1.1064 1.1045 1.1093 1.1061 1.1039 1.1058 1.1051 1.1039 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 23 15 15 17 18 18 21 7 7 7 9 9 26 6 6 6 8 8 28 7 7 7 10 10 30 6 6 11 8 8 8 11 11 32 1 1 9 13 13 14 2 2 9 1 1 12 4 4 12 14 14 20 4 4 4 18 18 34 5 5 5 17 17 36 15 15 20 16 16 19 5 5 5 24 24 41 5 5 5 25 25 43 3 3 3 16 16 45 21 21 21 47 47 48 22 22 22 50 50 51 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 53 17 38 38 21 22 22 9 26 27 26 27 27 8 28 29 28 29 29 10 30 31 30 31 31 11 13 13 11 32 33 32 33 33 9 10 10 14 15 15 9 12 12 12 16 16 12 19 19 20 23 23 18 34 35 34 35 35 17 36 37 36 37 37 20 39 39 19 40 40 24 41 42 41 42 42 25 43 44 43 44 44 16 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 103.4588 108.1884 124.9756 113.2237 121.7431 113.6949 112.6904 113.4291 113.6065 111.2299 110.3451 108.3345 108.1396 104.7588 110.7588 109.586 109.8482 110.5865 109.0626 106.9189 109.8453 111.0964 109.4753 109.4464 109.6555 107.2785 120.6125 115.1073 124.2544 111.9597 109.6681 110.6598 108.5686 109.6744 106.1199 123.8349 111.7761 124.3751 123.0045 119.4994 117.483 116.287 120.8752 122.8265 122.0776 114.8144 123.0971 119.9357 121.1807 118.8831 117.3266 123.0087 119.6587 113.2978 111.4928 107.5025 108.6548 109.1348 106.5123 111.2016 112.335 109.3415 108.7964 108.6113 106.3803 120.7915 119.7166 119.492 122.4046 118.4478 119.1474 112.7088 111.4844 107.7301 109.7925 108.4535 106.407 113.1694 111.2485 107.6755 109.8009 108.4447 106.2003 113.995 102.918 110.156 111.9809 109.174 108.3766 110.5526 110.0432 111.7785 108.8318 107.5048 108.0285 111.9579 110.1269 110.43 107.9013 107.5362 108.7803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 53 53 53 17 17 38 38 15 15 15 38 38 38 21 21 21 22 22 22 18 18 18 22 22 22 18 18 18 21 21 21 9 9 9 26 26 26 27 27 27 7 7 26 26 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 13 13 6 6 11 11 8 8 32 32 33 33 14 14 15 15 13 13 15 15 13 13 14 14 1 1 12 12 4 4 12 12 14 14 23 23 14 14 14 20 20 20 4 4 4 34 34 34 35 35 35 15 15 39 39 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 11 14 14 23 23 23 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 9 10 12 16 16 45 46 12 19 12 19 18 34 35 18 34 35 17 36 37 17 36 37 24 41 42 24 41 42 25 43 44 25 43 44 8 28 29 8 28 29 8 28 29 11 13 11 13 11 13 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 10 1 10 2 12 2 12 1 9 1 9 1 9 2 9 2 9 1 16 1 16 4 19 4 19 20 23 20 23 20 39 20 39 19 40 19 40 3 45 46 3 45 46 5 36 37 5 36 37 5 36 37 16 40 16 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 4.9991 -176.3049 -7.2062 173.9585 49.9039 171.3997 -73.2129 177.5227 -2.7671 0.2525 179.9627 -79.9771 42.9693 159.3582 97.0728 -139.9808 -23.5918 -142.8684 94.9234 -22.9377 86.2771 -35.9311 -153.7923 74.396 -49.6042 -165.9972 -155.1155 80.8844 -35.5087 -153.4612 82.3609 -33.6213 75.5506 -48.6273 -164.6095 -45.1948 -167.4704 75.3464 -167.7463 69.978 -47.2051 76.4346 -45.841 -163.0241 14.2751 -167.4954 138.4097 -43.3608 -108.5751 69.6544 62.0749 -176.686 -58.3849 -176.2354 -54.9962 63.3048 -58.9324 62.3068 -179.3922 -46.632 73.9479 -169.3156 -168.8567 -48.2768 68.4598 73.7186 -165.7014 -48.9649 178.8326 0.2997 0.7723 -177.7605 -2.791 175.9971 175.3654 -5.8465 -162.2132 16.4745 76.57 -104.7423 -38.9715 139.7162 -178.0598 3.2062 3.2898 -175.4443 3.9558 -177.3062 -177.3682 1.3698 -2.7852 177.498 178.4906 -1.2262 178.2146 -2.6851 -0.6073 178.4929 -179.3315 0.6737 0.3816 -179.6131 -0.3244 179.5152 -179.4561 0.3835 68.4876 -47.8433 -167.8631 -112.4322 131.2368 11.2171 -177.7058 -53.47 61.9312 57.7938 -177.9703 -62.5691 -57.9698 66.2661 -178.3327 0.4214 -179.4172 -179.5839 0.5776 178.8252 58.5773 -61.4574 -56.2461 -176.4941 63.4712 59.6379 -60.61 179.3553 -61.6954 58.3529 178.5121 63.269 -176.6828 -56.5235 178.9059 -61.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:24,25,21,22,7,8,6,10,20,19,17,18,23,16,9,15,11,12,13,14,4,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:53SO1ONNCCCC3CC3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s1s9s10;;s2s9s12;s1s12;s4s12;s14;s4;s5s17;s15;s16s19;s5;s5;s3s16;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s17;s17;s18;s18;s4;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444599 0.0987054 0.0800009 -9.96272 -9.95225 -9.94929 -9.93455 -9.92419 -9.91928 -9.91691 -9.91572 -9.91499 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-0.29924 0.24287 -0.35493 0.28384 0.45980 0.17242 0.42434 0.11516 0.38491 -0.26043 -0.17587 -0.07292 0.00817 0.18802 -0.21602 -0.00991 0.21348 0.19636 0.20702 0.07889 -0.06845 -0.01117 0.00549 0.05196 -0.04955 0.00360 -0.02909 -0.03346 0.00440 0.08242 -0.00697 0.01212 0.01869 -0.05802 -0.02669 -0.08032 -0.06155 0.01132 -0.26011 0.10466 -0.29461 0.00248 0.24049 -0.19238 0.05540 -0.06067 -0.11460 -0.18339 0.07071 -0.00741 0.08175 -0.24695 0.01291 -0.08711 0.00965 0.06760 -0.02449 0.03244 -0.12018 -0.04879 0.01210 0.04053 -0.00577 -0.08278 0.21711 0.22126 -0.00490 -0.03523 -0.04837 -0.02573 -0.14119 0.10079 -0.04804 -0.04112 0.09454 -0.13877 0.07529 0.18908 -0.19073 -0.18926 0.07456 -0.10736 -0.02565 0.04263 -0.05932 0.00664 -0.04144 -0.08307 0.03188 -0.04107 0.01643 -0.17183 -0.06595 -0.04520 -0.02962 0.02386 0.05038 0.01171 -0.02402 -0.07078 -0.02709 -0.08590 -0.05175 -0.07231 0.02610 0.11209 0.09318 -0.02142 -0.08732 -0.02437 0.09307 0.00798 -0.48737 0.08611 0.62968 1.33022 -0.26150 -0.83079 -0.55445 0.18253 -0.40603 0.06522 0.13648 0.53380 -0.22412 0.10317 -0.27916 0.06083 -0.04796 -0.13133 -0.07139 0.10672 0.02176 -0.09951 -0.09059 0.29029 -0.46532 -0.09749 -0.21114 0.25927 0.04547 0.18442 -0.00357 -0.18268 0.10315 -0.16754 0.21491 0.33329 -0.06000 -0.04779 0.14456 0.04384 -0.06498 -0.10792 -0.03104 0.07453 -0.15239 -0.04853 -0.13151 -0.18529 0.01572 0.03872 0.02665 -0.03237 -0.13237 -0.00883 -0.07406 -0.05830 -0.11844 -0.06619 -0.05547 -0.01771 0.00234 0.02112 0.31964 0.02846 0.04104 -0.04244 -0.07208 -0.03513 -0.01317 -0.00795 -0.01357 -0.00124 0.00369 -0.00174 0.00197 0.00268 0.00052 0.02425 -0.03552 -0.00536 0.00706 0.01079 0.00452 0.00053 -0.01628 -0.01198 0.00522 0.00958 -0.00219 0.00423 -0.02515 0.00273 -0.00746 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.3382 0.9677 0.9984 1.9298 -141.7895 -148.3291 -158.7241 1.7866 -4.8459 1.9043 7.8248 1.2851 -9.1099 1.7866 -4.8459 1.9043 -6.8422 84.6182 -33.9808 26.0889 -36.9570 -37.0521 -17.2998 19.9168 4.3864 -14.7603 -13159.1482 -2442.3679 -1678.9655 293.6570 -285.3715 371.2798 -687.9271 -112.9344 -732.7219 -2625.5700 -2561.3160 -705.9599 -263.4091 -47.7136 75.5884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:24,25,21,22,7,8,6,10,20,19,17,18,23,16,9,15,11,12,13,14,4,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:53SO1ONNCCCC3CC3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s1s9s10;;s2s9s12;s1s12;s4s12;s14;s4;s5s17;s15;s16s19;s5;s5;s3s16;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s17;s17;s18;s18;s4;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3088374 0.0970481 0.0764834 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= 297 298 298 298 298 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 110354 LenC2= 17770 LenP2D= 53105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.02D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 294 295 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1434.87027776783 -1434.87519957117 -0.004921803339 -1435.21988482507 -0.344685253904 -1431.57941940363 3.640465421442 -1435.10422243524 -3.524803031605 -1435.41710422379 -0.312881788554 -1435.42958707750 -0.012482853713 -1435.43355548392 -0.003968406413 -1435.43399100531 -0.000435521388 -1435.43401256057 -0.000021555268 -1435.43425760538 -0.000245044803 -1435.43426414356 -0.000006538181 -1435.43425911366 0.000005029902 -1435.43426721249 -0.000008098835 -1435.43426758601 -0.000000373515 -1435.43426759431 -0.000000008307 -1435.43426759487 -0.000000000558 -1435.43426759489 -0.000000000022 -1435.43426759489 0.000000000005 -1435.43426759 19 1.430304267030e+03 -8.120195324386e+03 2.875635395237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 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. -5.26487328e-01 3.80717982e-01 3.92817200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 8 7 7 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 0.036861549 -0.016326928 0.002650411 -0.045067991 -0.042959878 -0.051207844 0.015860928 0.040463054 0.011258817 -0.016911081 -0.008446476 -0.014298887 -0.001863655 -0.019467396 0.007974113 -0.003359162 -0.008474389 -0.005390594 0.001170979 -0.005136185 -0.001998949 0.006578821 -0.001601567 -0.001953473 -0.019448741 -0.017188135 -0.016368918 0.014763310 -0.005035743 0.001858025 0.004010947 -0.002164232 0.002979444 -0.004199489 -0.002967612 -0.003782320 0.040870264 0.033651109 0.039602237 0.000104414 0.002340682 0.003028509 -0.006015056 -0.000037108 -0.002822727 -0.014867223 0.014727681 0.006439674 0.010752513 0.002920216 -0.000071376 -0.004344734 0.012180802 -0.000116024 -0.011759480 -0.010299746 -0.011322564 0.010051858 0.006103204 0.007931572 -0.005139000 0.006766207 -0.007920355 0.004668802 0.009689470 -0.003460200 -0.001941133 0.000902399 0.014344281 -0.000958128 0.002862672 0.001792972 -0.002601328 0.001227552 -0.003133238 0.001659686 0.003741284 -0.000963090 -0.000245416 -0.001452118 0.000542980 0.000178829 -0.000408188 -0.000861473 0.000203389 0.000813069 0.001712923 0.001097378 0.000098998 0.000908318 -0.001372976 0.000209875 -0.000646909 -0.000630124 0.001167394 -0.001835788 -0.002987903 0.000240047 0.001287644 0.000414675 -0.008301138 -0.000183840 0.001325772 -0.000363581 0.004644189 -0.001528828 -0.002420470 -0.002066889 -0.002432122 0.001232772 -0.005500159 0.007956582 0.010608757 0.009923792 -0.001950211 0.001134568 0.000533960 -0.001196335 0.002659515 0.002143970 0.001368856 -0.004093250 0.000711850 0.005888631 -0.000042346 0.000458492 0.000504704 -0.003087273 0.002956566 -0.001146956 0.001663928 0.003918273 -0.003422781 0.002800623 -0.000282218 -0.007142544 0.000180539 0.003618352 -0.002876170 -0.000054791 0.006948262 -0.002211622 0.002191513 -0.003582868 0.005243812 -0.001144248 0.002431905 -0.004332031 -0.000898136 0.003810388 0.003291353 0.002483194 -0.001435382 -0.004159673 -0.004499468 -0.004575452 0.001283840 0.001809275 -0.000630379 0.051207844 0.011151291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.47900009632 -1435.47901122578 -0.000011129465 -1435.47901082997 0.000000395812 -1435.47901133139 -0.000000501417 -1435.47901136105 -0.000000029665 -1435.47901136682 -0.000000005765 -1435.47901136825 -0.000000001434 -1435.47901136839 -0.000000000141 -1435.47901136830 0.000000000094 -1435.47901137 9 1.429118708166e+03 -8.020464381211e+03 2.826023441252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.114696 -18.752891 -18.735230 -14.003188 -13.985608 -9.976954 -9.958550 -9.953385 -9.951471 -9.944683 -9.927467 -9.926195 -9.919162 -9.918425 -9.917835 -9.917608 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74113 1.22718 0.98013 1.00409 1.09115 0.88480 1.79410 1.79692 1.80406 0.21089 0.21089 0.20955 0.65293 0.68282 0.77698 0.39359 0.51567 0.71290 1.13236 0.85934 0.95738 0.86077 1.21656 1.15513 1.05800 0.35424 0.38050 0.32333 1.13236 0.85940 0.94825 0.90043 1.07993 1.22003 1.14841 0.34851 0.42191 0.35584 1.15911 0.83113 0.81592 0.75321 0.95530 1.08194 1.07837 0.10914 0.30633 0.29132 1.15953 0.83075 0.83843 0.78694 0.88537 1.15773 0.93021 0.05732 0.37108 0.09235 1.17422 0.81418 0.72196 0.63248 0.90012 0.88147 0.90472 0.12009 0.15992 0.18212 1.17427 0.81425 0.72125 0.62836 0.86361 0.88690 0.91643 0.06275 0.15103 0.20885 1.17428 0.81426 0.72269 0.62144 0.89749 0.87502 0.89105 0.15936 0.10547 0.15283 1.17430 0.81373 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0.80591 0.16885 0.13791 0.05649 1.17437 0.81423 0.73511 0.61469 0.87708 0.87047 0.87201 0.08257 0.14193 0.13611 1.17434 0.81412 0.73946 0.65421 0.73710 0.96132 0.91788 0.09444 0.22787 0.16201 1.17423 0.81431 0.72770 0.67370 0.91700 0.88997 0.91406 0.21035 0.17005 0.20206 1.17423 0.81433 0.72798 0.66788 0.88712 0.91679 0.91704 0.15326 0.21278 0.22250 0.50795 0.24726 0.51017 0.26326 0.51567 0.27507 0.51415 0.28051 0.51589 0.27443 0.51376 0.27498 0.50759 0.25255 0.50953 0.25718 0.50985 0.26381 0.51314 0.26142 0.51484 0.27163 0.51366 0.25763 0.46233 0.17996 0.51874 0.23957 0.51890 0.24337 0.51537 0.29274 0.51487 0.28332 0.51506 0.29081 0.51548 0.28080 0.51145 0.24725 0.51790 0.26878 0.51397 0.27223 0.51086 0.26027 0.51653 0.26693 0.51648 0.27238 0.51020 0.25658 0.51410 0.27296 0.48388 0.16233 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 S O O N N 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 0.310218 -0.297618 -0.415075 -0.381757 -0.109711 -0.491284 -0.427691 -0.413893 0.353424 -0.466201 -0.405152 0.266700 0.065375 -0.582491 0.310838 0.466459 -0.447617 -0.356520 -0.412878 -0.482646 -0.321496 -0.318570 -0.482749 -0.693425 -0.693903 0.244791 0.226571 0.209263 0.205346 0.209674 0.211260 0.239857 0.233289 0.226337 0.225435 0.213530 0.228718 0.357718 0.241695 0.237728 0.191887 0.201805 0.194126 0.203721 0.241299 0.213320 0.213795 0.228866 0.216544 0.211138 0.233225 0.212937 0.353790 0.00000 -9.97695 -9.95855 -9.95339 -9.95147 -9.94468 -9.92747 -9.92620 -9.91916 -9.91843 -9.91784 -9.91761 -9.91496 -9.91451 -9.91083 -9.90063 -9.90060 -9.89452 -9.89321 -9.88352 -9.88225 -7.71652 -5.73910 -5.73345 -5.72739 -0.92793 -0.91690 -0.85560 -0.83240 -0.80099 -0.77300 -0.73087 -0.70950 -0.69244 -0.68628 -0.68387 -0.67499 -0.64999 -0.63853 -0.60338 -0.59064 -0.57363 -0.56409 -0.55948 -0.54924 -0.51870 -0.51201 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74108 1.22727 0.97908 1.00529 1.08871 0.89022 1.79359 1.79776 1.80351 0.21109 0.21037 0.20973 0.64442 0.69812 0.76822 0.43570 0.52268 0.71477 1.13247 0.85926 0.96014 0.89287 1.18875 1.14452 1.05020 0.35715 0.40795 0.35014 1.13240 0.85945 0.95034 0.90790 1.11765 1.14913 1.15589 0.40392 0.37708 0.37804 1.15911 0.83111 0.81773 0.75440 0.95786 1.08352 1.07529 0.10542 0.30166 0.29329 1.15938 0.83094 0.82625 0.75733 0.89197 1.15150 0.96979 0.05020 0.34061 0.12564 1.17424 0.81418 0.72315 0.63934 0.90183 0.87403 0.90337 0.11500 0.15592 0.17996 1.17428 0.81426 0.72077 0.63611 0.85538 0.88439 0.92071 0.05619 0.14716 0.21585 1.17429 0.81428 0.72288 0.62854 0.89902 0.87636 0.88212 0.15763 0.11289 0.13862 1.17435 0.81378 0.74720 0.42892 0.89622 0.86434 0.83420 -0.09802 -0.05098 0.02366 1.17426 0.81418 0.72278 0.65522 0.85746 0.91293 0.90649 0.11371 0.15714 0.14948 1.17447 0.81372 0.73534 0.76654 0.92705 0.80679 0.81117 0.09001 0.09047 0.16730 1.17424 0.81382 0.73677 0.49032 0.88422 0.87637 0.86740 -0.21230 0.03600 0.06367 1.17452 0.81365 0.77549 0.40412 0.88908 0.82589 0.78454 0.05069 0.08690 0.13036 1.17442 0.81367 0.73250 0.81088 0.82513 0.87476 0.86625 0.02208 0.18023 0.19795 1.17442 0.81386 0.76415 0.36825 0.88902 0.84823 0.82233 -0.10309 0.04726 0.06965 1.17428 0.81394 0.74423 0.38853 0.90271 0.86156 0.85704 -0.14580 -0.02638 0.00096 1.17433 0.81420 0.73371 0.63780 0.76957 0.94199 0.92222 0.06750 0.21219 0.17032 1.17435 0.81420 0.73360 0.63285 0.79104 0.92200 0.91308 0.02395 0.19688 0.16087 1.17427 0.81407 0.74298 0.53110 0.93389 0.85941 0.85814 0.15819 0.15443 0.18233 1.17442 0.81395 0.75371 0.56781 0.91473 0.85080 0.83748 0.07741 0.22375 0.23434 1.17436 0.81426 0.73436 0.61413 0.90239 0.89515 0.82352 0.16749 0.12033 0.08047 1.17436 0.81425 0.73453 0.61627 0.89304 0.85277 0.87367 0.09858 0.13997 0.12620 1.17438 0.81413 0.73659 0.68595 0.86250 0.86052 0.87441 0.16847 0.18652 0.13200 1.17426 0.81433 0.72735 0.67793 0.91410 0.87517 0.91370 0.22093 0.14776 0.20800 1.17426 0.81434 0.72716 0.67578 0.88394 0.91553 0.90467 0.15756 0.21117 0.20807 0.50896 0.23828 0.50978 0.25742 0.51472 0.27192 0.51341 0.28215 0.51469 0.27292 0.51300 0.27317 0.50869 0.25117 0.51034 0.24998 0.51307 0.26270 0.51558 0.25823 0.51246 0.27910 0.51805 0.25290 0.45892 0.17830 0.51656 0.24251 0.51607 0.25093 0.51291 0.29609 0.51796 0.27757 0.51262 0.29576 0.51821 0.27549 0.51320 0.26361 0.51676 0.27759 0.50941 0.28208 0.50907 0.26333 0.51273 0.28041 0.51237 0.27972 0.50902 0.26410 0.50940 0.28293 0.48910 0.17557 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 S O O N N 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 0.258399 -0.343448 -0.431802 -0.379397 -0.103607 -0.481024 -0.425111 -0.406629 0.366317 -0.463639 -0.382863 0.269490 0.064742 -0.497869 0.305943 0.428936 -0.443812 -0.362820 -0.408805 -0.448402 -0.326461 -0.323653 -0.495474 -0.673541 -0.672494 0.252760 0.232802 0.213356 0.204445 0.212396 0.213831 0.240131 0.239673 0.224236 0.226196 0.208437 0.229049 0.362785 0.240923 0.232999 0.190999 0.204466 0.191615 0.206301 0.223195 0.205658 0.208509 0.227601 0.206859 0.207916 0.226873 0.207678 0.335336 0.00000 -6.39317544e-01 -4.40405882e-01 1.69894432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6250 -1.1194 0.4318 2.0199 -141.8320 -155.4376 -159.2699 -11.1392 -7.8525 -0.8029 10.3478 -3.2577 -7.0901 -11.1392 -7.8525 -0.8029 -16.1807 52.6771 -48.4742 -12.2858 -85.6634 -45.0656 -16.7690 13.4150 -23.4649 -26.7389 -13302.6311 -2799.7580 -1817.2453 118.1507 -291.9395 247.8178 -894.5005 -86.3665 -861.6753 -2861.7881 -2626.4882 -811.6483 -335.0410 -124.2409 57.8844 0 -1435.4790114 6.356E-9 1.727E-5 7.6933365,-2.4220563,-5.2712802,-8.2816863,-5.838174,-0.5969224 C01 [X(C20H28N2O2S1)] -0.6393175 -0.4404059 0.1698944 @ -0.000041369 0.000020270 -0.000006418 0.000001049 0.000012105 -0.000009313 0.000057346 0.000041195 -0.000030106 0.000036535 -0.000036432 0.000001329 -0.000009219 -0.000008745 0.000017198 -0.000017903 -0.000008711 0.000005631 0.000005335 0.000001358 0.000000211 -0.000003044 -0.000002147 0.000000153 -0.000000287 -0.000030411 -0.000010589 -0.000010899 -0.000004887 -0.000014067 0.000024241 0.000036868 0.000037243 -0.000006851 0.000031710 0.000003578 -0.000034312 -0.000043457 -0.000013525 0.000089988 -0.000016315 -0.000003955 -0.000019923 0.000004812 -0.000016477 -0.000036369 0.000033714 0.000026650 -0.000007837 0.000013140 -0.000016103 0.000011666 0.000005295 0.000001218 -0.000013063 -0.000012279 -0.000006391 0.000027067 -0.000002565 -0.000007327 -0.000011419 0.000019085 -0.000014667 0.000000906 -0.000004074 0.000001470 -0.000038623 -0.000065681 0.000031947 0.000003357 -0.000014917 -0.000000223 0.000000867 -0.000007694 -0.000012076 0.000004404 0.000004033 0.000000124 0.000004358 -0.000001199 -0.000001360 -0.000002069 -0.000005137 0.000001003 -0.000000986 -0.000004719 0.000003473 0.000001135 -0.000001550 0.000004030 0.000001763 -0.000004857 -0.000001767 0.000000659 0.000003093 0.000003198 0.000004481 -0.000001982 0.000001095 0.000001110 -0.000011842 -0.000003719 -0.000004729 -0.000004000 0.000005114 -0.000006319 0.000007453 -0.000004846 -0.000007044 0.000003973 0.000012724 -0.000020760 0.000024426 0.000030582 0.000002014 0.000007870 -0.000007442 0.000000219 0.000000008 0.000006308 0.000004083 0.000011388 -0.000000335 0.000007657 0.000002108 0.000013051 -0.000002598 -0.000008196 0.000004954 -0.000004057 0.000006411 0.000001115 0.000000784 0.000002055 -0.000008115 0.000003211 0.000007087 -0.000009821 -0.000004025 0.000004973 0.000008442 0.000001414 0.000003097 -0.000002947 0.000018389 0.000000678 -0.000008398 -0.000008219 -0.000003157 -0.000002508 0.000002304 0.000004592 -0.000002008 0.000000176 -0.000001338 0.000001689 -0.000004595 -0.000006504 -0.000009024 332.2911999999998 AuxInfo=1/0/N:24,25,21,22,7,8,6,10,20,19,17,18,23,16,9,15,11,12,13,14,4,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:53SO1ONNCCCC3CC3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s1s9s10;;s2s9s12;s1s12;s4s12;s14;s4;s5s17;s15;s16s19;s5;s5;s3s16;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s17;s17;s18;s18;s4;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000296317 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H28N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2911999999998 0 1 AuxInfo=1/0/N:24,25,21,22,7,8,6,10,20,19,17,18,23,16,9,15,11,12,13,14,4,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:53SO1ONNCCCC3CC3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s1s9s10;;s2s9s12;s1s12;s4s12;s14;s4;s5s17;s15;s16s19;s5;s5;s3s16;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s17;s17;s18;s18;s4;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25875.inp" -scrdir="/scratch/" chk=000296317-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 000296317 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 32 16 16 14 14 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 31.9720718 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 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 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 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 (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| 0.000191 0.000053 0.106033 0.023772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2329.8431871649 314 724 314 97 97 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 53 53 53 1.00e+00 60 F C20H28N2O2S 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 0 332.2911999999998 AuxInfo=1/0/N:24,25,21,22,7,8,6,10,20,19,17,18,23,16,9,15,11,12,13,14,4,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:53SO1ONNCCCC3CC3C3C3C3C3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s1s9s10;;s2s9s12;s1s12;s4s12;s14;s4;s5s17;s15;s16s19;s5;s5;s3s16;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s17;s17;s18;s18;s4;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3088374 0.0970481 0.0764834 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= 22155 NPrTT= 110354 LenC2= 17770 LenP2D= 53105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.02D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 294 295 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1434.91207565143 -1434.10768088324 0.804394768188 -1434.84112064055 -0.733439757314 -1435.42812239158 -0.587001751023 -1435.44959029674 -0.021467905163 -1435.47476345502 -0.025173158278 -1435.47837885430 -0.003615399281 -1435.47876643819 -0.000387583896 -1435.47883303513 -0.000066596939 -1435.47884221343 -0.000009178296 -1435.47891025453 -0.000068041099 -1435.47890703035 0.000003224173 -1435.47890957015 -0.000002539800 -1435.47891875440 -0.000009184246 -1435.47891972502 -0.000000970620 -1435.47891974414 -0.000000019120 -1435.47891974458 -0.000000000446 -1435.47891974461 -0.000000000030 -1435.47891974464 -0.000000000026 -1435.47891974 19 1.429119092813e+03 -8.020465004529e+03 2.826023804806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 402653184 MDV= 402449999 LenX= 402449999 LenY= 402350962 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652336 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= 670000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 9.00D+02 1.84D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 3.48D+02 2.78D+00. 159 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.57D+00 1.31D-01. 159 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 8.51D-04 1.69D-03. 91 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 9.10D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 4.59D-12 3.08D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.86D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 737 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.765 -0.916 298.314 17.824 7.657 160.015 650.027 71.634 608.018 58.617 38.092 277.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9903.800S 2018-04-17T18:24:20.000+02:00 -88.11470 -18.75290 -18.73522 -14.00319 -13.98556 -9.97695 -9.95855 -9.95340 -9.95145 -9.94468 -9.92747 -9.92620 -9.91915 -9.91842 -9.91783 -9.91759 -9.91496 -9.91450 -9.91083 -9.90063 -9.90060 -9.89452 -9.89321 -9.88352 -9.88224 -7.71653 -5.73910 -5.73345 -5.72739 -0.92793 -0.91690 -0.85560 -0.83238 -0.80099 -0.77299 -0.73087 -0.70949 -0.69243 -0.68628 -0.68387 -0.67499 -0.64999 -0.63852 -0.60338 -0.59063 -0.57363 -0.56409 -0.55947 -0.54923 -0.51870 -0.51201 -0.50504 -0.47252 -0.46935 -0.45486 -0.44536 -0.43335 -0.42943 -0.41880 -0.41010 -0.40497 -0.40007 -0.39503 -0.39363 -0.38659 -0.38402 -0.37720 -0.37301 -0.36648 -0.36312 -0.35693 -0.35200 -0.34943 -0.34366 -0.33782 -0.33593 -0.33161 -0.32620 -0.31604 -0.31394 -0.31213 -0.30667 -0.30368 -0.29530 -0.28927 -0.28850 -0.28579 -0.28148 -0.27767 -0.27437 -0.25402 -0.23339 -0.21632 -0.20130 -0.19771 -0.17082 -0.15859 -0.08580 -0.04788 -0.02855 0.00799 0.03023 0.03502 0.06381 0.06904 0.08013 0.08354 0.09048 0.09879 0.10170 0.10621 0.10732 0.11324 0.11552 0.11814 0.12162 0.12512 0.12977 0.13630 0.14413 0.14494 0.14801 0.14999 0.15152 0.15476 0.15842 0.16182 0.16302 0.16762 0.17269 0.17947 0.18180 0.18306 0.18652 0.18735 0.18934 0.19072 0.19450 0.19866 0.20341 0.20883 0.20945 0.21566 0.22075 0.22546 0.22957 0.23995 0.24709 0.25327 0.25781 0.26103 0.26334 0.26976 0.27639 0.28106 0.28455 0.28671 0.28802 0.29103 0.29529 0.30344 0.30811 0.31057 0.31453 0.31818 0.32258 0.32887 0.33840 0.34116 0.34514 0.35076 0.35528 0.35810 0.36005 0.36849 0.37500 0.38208 0.38492 0.38814 0.38890 0.39723 0.40015 0.40589 0.40670 0.41539 0.42037 0.42725 0.43479 0.43987 0.44441 0.45425 0.45553 0.46458 0.46650 0.47797 0.48419 0.48495 0.49531 0.49720 0.50390 0.51901 0.52620 0.53789 0.54193 0.55013 0.56511 0.57442 0.58852 0.59734 0.60342 0.62696 0.63111 0.63975 0.65222 0.66044 0.66502 0.67715 0.68969 0.73865 0.73947 0.75395 0.78769 0.79039 0.79592 0.80361 0.82651 0.84246 0.85717 0.86339 0.87433 0.87885 0.88801 0.90242 0.91799 0.92263 0.92891 0.94618 0.95649 0.96409 0.96677 0.97174 0.97653 0.98318 0.99334 0.99710 1.00390 1.03399 1.05377 1.06104 1.06521 1.06942 1.08480 1.08965 1.09402 1.09895 1.10327 1.11511 1.11751 1.12135 1.12775 1.13810 1.14824 1.16948 1.17689 1.17986 1.19147 1.20560 1.20928 1.22544 1.23730 1.26127 1.26785 1.28336 1.30185 1.31589 1.35588 1.36794 1.39487 1.41809 1.44885 1.46161 1.51814 1.58366 1.64741 1.73371 5.12650 5.17537 5.37302 7.57759 22.30330 22.48924 22.50147 22.54187 22.55379 22.55710 22.56825 22.58957 22.61029 22.62690 22.63447 22.64501 22.64810 22.65483 22.67953 22.68238 22.70416 22.74056 22.77828 22.80707 31.54364 31.56149 41.48437 41.58022 191.86018 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 S O O N N 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 0.258611 -0.343423 -0.431787 -0.379454 -0.103637 -0.481138 -0.424941 -0.406926 0.366559 -0.463431 -0.382818 0.269443 0.064619 -0.498338 0.306067 0.429053 -0.443677 -0.362894 -0.408708 -0.448429 -0.326322 -0.323705 -0.495532 -0.673688 -0.672331 0.252739 0.232805 0.213355 0.204419 0.212412 0.213882 0.240068 0.239640 0.224208 0.226186 0.208417 0.229083 0.362788 0.240882 0.233017 0.190963 0.204419 0.191631 0.206301 0.223209 0.205649 0.208540 0.227612 0.206901 0.207886 0.226824 0.207651 0.335341 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 S O O N N C C C C C C C C C C C C C C C C C C C C 0.258611 -0.343423 -0.096447 -0.016666 -0.103637 0.004406 -0.007166 0.019368 0.366559 0.016277 -0.382818 0.269443 0.064619 -0.498338 0.306067 0.429053 0.006718 0.074606 -0.167826 -0.215412 0.069061 0.074227 -0.066673 -0.030636 -0.029970 0.00000 -6.12736046e-01 -2.77612222e-01 4.23135166e-01 3.71765402e+02 -9.16271339e-01 2.98313975e+02 1.78241034e+01 7.65709212e+00 1.60015446e+02 -11.2593 -6.8495 0.0008 0.0012 0.0015 4.2412 11.7825 18.5976 22.2280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4350 18.5383 21.9986 46.7185 55.0444 57.8481 69.3819 71.0056 82.3278 99.0192 109.1097 124.8569 147.1660 164.8725 191.7386 202.3794 220.9759 229.8599 241.2179 269.9968 280.8838 288.1071 290.9855 304.1101 319.5575 330.3929 348.2281 372.1108 394.2908 398.4966 412.5178 419.6601 443.1746 454.6319 474.2852 480.4333 487.5464 513.9528 524.6660 560.7569 579.2224 606.7867 612.5872 696.0610 713.9410 747.8039 764.0456 772.4082 785.4976 794.3520 801.8275 810.2587 820.3834 839.9712 844.6710 874.8495 889.2606 897.3423 912.2204 915.6568 943.7193 949.8388 967.0471 987.3521 995.9390 1000.2935 1022.8568 1058.9394 1071.9928 1075.9503 1078.3933 1083.0703 1084.2051 1094.8715 1111.2647 1121.4878 1132.2532 1147.7391 1155.2743 1170.3486 1178.5019 1183.9093 1207.0181 1239.0737 1243.1830 1246.1556 1261.9259 1278.2467 1281.3120 1288.5897 1292.1754 1296.9100 1313.2258 1320.8310 1330.2250 1340.6360 1349.3640 1352.6779 1360.0108 1362.2021 1364.2988 1373.4995 1376.2537 1381.8877 1386.4728 1387.2099 1403.9433 1446.2643 1453.4698 1461.6828 1462.7327 1468.7435 1470.2443 1470.2724 1474.1275 1475.9028 1479.6946 1485.7043 1486.3260 1489.6207 1491.6929 1537.8475 1583.8925 1608.2302 1628.7522 2854.9439 2863.2466 2896.1001 2966.9402 2967.5719 2980.2110 2980.4982 2982.1160 2983.0399 2988.2053 2998.8579 3019.5534 3021.9485 3033.7068 3038.3864 3043.3053 3048.1649 3050.8615 3056.7453 3063.5629 3072.6396 3075.6488 3090.3385 3091.2400 3116.6089 3126.9992 3167.7376 3551.8298 3.3976 4.3831 4.1561 4.8718 4.2257 3.0389 3.9025 3.1855 2.0214 4.3595 2.7417 4.5104 2.1510 2.2743 4.4448 1.6962 1.9024 3.7477 1.6920 2.3246 2.6156 2.2793 2.2014 2.2219 2.9359 2.2921 2.2632 5.9402 3.3337 4.1490 6.3683 5.0533 3.0783 2.8791 4.4140 4.3398 3.7390 3.4345 4.5443 4.6649 3.9545 3.9087 3.6176 4.7783 4.8290 2.5512 3.4109 3.8899 1.3124 1.1368 1.2930 1.7091 1.6597 3.5722 4.0545 2.8076 1.1094 1.5295 3.2388 2.0169 1.5984 2.5216 2.2367 2.3457 2.7861 3.4623 3.8817 1.9381 2.7455 1.8935 3.4595 1.9524 2.1434 2.6011 1.8220 1.8349 1.1495 1.4845 1.4722 1.4952 1.9905 1.4895 2.2664 1.4151 1.6836 1.6502 1.3472 1.2342 1.4769 1.2225 1.2098 1.4869 1.6950 1.6440 1.3976 1.5022 2.0383 1.8154 1.3688 2.1712 1.3770 1.3863 1.5842 3.6741 1.2335 1.2359 3.6315 1.1212 1.0804 1.0588 1.0566 1.1682 1.0822 1.0621 1.0935 1.1580 1.1437 1.2636 1.4291 1.1568 1.3080 3.2062 2.6266 5.0351 6.6628 1.0718 1.0714 1.0706 1.0620 1.0657 1.0688 1.0358 1.0620 1.0357 1.0628 1.0607 1.0879 1.0958 1.0874 1.0903 1.0938 1.0982 1.0975 1.1032 1.1026 1.0981 1.0983 1.1004 1.1004 1.0893 1.0835 1.0935 1.0662 0.0002 0.0009 0.0012 0.0063 0.0075 0.0060 0.0111 0.0095 0.0081 0.0252 0.0192 0.0414 0.0274 0.0364 0.0963 0.0409 0.0547 0.1167 0.0580 0.0998 0.1216 0.1115 0.1098 0.1211 0.1766 0.1474 0.1617 0.4846 0.3054 0.3882 0.6385 0.5243 0.3562 0.3506 0.5850 0.5902 0.5236 0.5345 0.7370 0.8642 0.7817 0.8479 0.7999 1.3640 1.4502 0.8406 1.1731 1.3674 0.4771 0.4226 0.4898 0.6611 0.6581 1.4850 1.7044 1.2660 0.5169 0.7257 1.5879 0.9963 0.8387 1.3404 1.2324 1.3473 1.6282 2.0411 2.3928 1.2805 1.8589 1.2915 2.3704 1.3494 1.4845 1.8371 1.3257 1.3597 0.8682 1.1522 1.1577 1.2067 1.6288 1.2301 1.9454 1.2801 1.5330 1.5098 1.2640 1.1881 1.4286 1.1960 1.1902 1.4735 1.7222 1.6898 1.4571 1.5907 2.1866 1.9571 1.4916 2.3737 1.5101 1.5408 1.7679 4.1338 1.3971 1.4013 4.2173 1.3818 1.3448 1.3328 1.3319 1.4848 1.3783 1.3528 1.4000 1.4862 1.4753 1.6433 1.8601 1.5123 1.7148 4.4676 3.8824 7.6729 10.4140 5.1468 5.1752 5.2907 5.5077 5.5297 5.5928 5.4211 5.5643 5.4301 5.5914 5.6200 5.8440 5.8959 5.8962 5.9305 5.9687 6.0119 6.0189 6.0733 6.0972 6.1085 6.1211 6.1915 6.1952 6.2338 6.2422 6.4648 7.9251 0.0398 0.3302 0.0107 0.7895 2.8265 0.7727 1.0616 0.1977 0.1689 0.9180 1.4660 0.6280 1.2477 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