Gaussian 09 GINC-KIMIK2072 CBGUSER 000102917 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,19,14,16,12,18,4,1,3,2/rA:51OOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s11;s2s12;s13;s2;s15;s3s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4342.inp" -scrdir="/scratch/" chk=000102917.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 000102917 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 12 41 14 16 18 50 19 51 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 15 35 36 37 38 17 39 40 18 42 43 44 45 46 19 47 48 49 1.4276 0.9724 1.4245 1.42 1.4296 0.9727 1.4238 0.9725 1.5303 1.5305 1.0965 1.0968 1.5327 1.0971 1.0972 1.5297 1.0969 1.0969 1.5341 1.0957 1.0966 1.5305 1.0968 1.0968 1.5338 1.0967 1.0976 1.5304 1.0967 1.0966 1.5254 1.0966 1.5303 1.0973 1.0971 1.0973 1.096 1.5209 1.0965 1.0965 1.5244 1.0965 1.0962 1.0945 1.0946 1.0944 1.5231 1.0948 1.0945 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 18 19 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 1 1 1 10 10 14 11 11 11 15 15 35 2 2 2 12 12 37 13 13 13 17 17 39 2 2 2 18 18 42 15 15 15 44 44 45 3 3 3 16 16 19 4 4 4 18 18 48 1 2 3 4 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 18 18 18 19 19 19 19 19 19 41 16 50 51 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 14 34 14 34 34 15 35 36 35 36 36 12 37 38 37 38 38 17 39 40 39 40 40 18 42 43 42 43 43 44 45 46 45 46 46 16 19 47 19 47 47 18 48 49 48 49 49 107.5976 111.4089 107.8018 107.0214 111.1801 109.4384 109.5475 109.8659 109.5335 107.1886 113.5136 109.1336 109.3058 109.1346 108.7815 106.7506 111.3567 109.619 109.5134 109.4981 109.6036 107.1554 113.26 108.0435 108.8676 109.8311 109.605 107.0326 111.3235 109.4771 109.6394 109.6612 109.4898 107.1566 114.1992 109.1639 108.1232 109.6838 108.6246 106.7737 111.2221 109.6045 109.7547 109.4253 109.5495 107.1962 108.8005 109.1835 107.8181 113.4545 108.3443 109.0895 113.3161 109.2143 109.3106 108.9329 109.1042 106.7526 108.6802 109.717 110.8951 109.1681 111.5269 106.8217 113.5286 109.3107 109.326 108.8781 108.7499 106.8295 109.8375 108.4872 110.1221 109.2868 110.08 108.9957 110.8796 110.8597 110.3496 108.2956 108.179 108.1806 108.7217 107.9726 107.243 111.4481 110.8339 110.4691 108.9407 108.706 107.1243 111.0674 111.6379 109.2427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 16 16 16 14 14 14 50 50 50 51 51 51 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 10 10 10 34 34 34 11 11 11 35 35 35 36 36 36 13 13 13 39 39 39 40 40 40 2 2 2 42 42 42 43 43 43 3 3 3 16 16 16 47 47 47 1 1 1 2 2 2 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 14 34 12 37 38 18 42 43 16 19 47 18 48 49 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 14 34 1 14 34 1 14 34 15 35 36 15 35 36 15 35 36 2 37 38 2 37 38 2 37 38 17 39 40 17 39 40 17 39 40 44 45 46 44 45 46 44 45 46 3 19 47 3 19 47 3 19 47 4 48 49 4 48 49 4 48 49 -58.3065 177.3873 58.9926 179.2852 59.9869 -57.7801 178.066 -62.5368 56.6736 -57.7898 63.2632 -177.6833 179.6749 58.5146 -59.4168 -176.9132 61.1269 -55.2818 61.5389 -60.4209 -176.8297 -55.7094 -177.6693 65.922 -178.7114 -57.3888 59.9045 -57.4135 63.9091 -178.7975 60.0766 -178.6008 -61.3075 -178.9979 59.1058 -56.7995 -57.0386 -178.9349 65.1598 59.0785 -62.8178 -178.7231 -178.6647 59.925 -57.3605 59.9422 -61.468 -178.7536 -57.3332 -178.7435 63.971 177.0615 -59.7685 56.0307 -62.0472 61.1228 176.9219 55.2751 178.4451 -65.7557 -178.6728 -57.5392 59.9367 -57.3699 63.7637 -178.7604 59.9357 -178.9306 -61.4548 -64.1133 57.6277 178.9228 172.9987 -65.2602 56.0349 56.6391 178.3802 -60.3247 178.7063 57.0806 -59.3786 57.4677 -64.1579 179.3828 -59.7834 178.5909 62.1317 -179.6737 -60.0326 57.7729 58.7992 178.4403 -63.7542 -62.0771 57.564 175.3695 -178.9552 59.2755 -57.3395 -57.172 -178.9413 64.4437 59.0145 -62.7548 -179.3698 60.2 -60.1252 -179.9572 -177.79 61.8848 -57.9472 -61.7366 177.9382 58.1062 58.6685 -60.2251 176.3043 -60.2381 -179.1317 57.3977 -179.9138 61.1926 -62.278 59.4513 179.1575 -58.6501 178.791 -61.5029 60.6895 -57.5313 62.1749 -175.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 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= 15931 NPrTT= 78310 LenC2= 12055 LenP2D= 36419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.16D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00279 0.00305 0.00345 0.00359 0.00361 0.00366 0.00367 0.00370 0.00424 0.00430 0.00466 0.00497 0.00889 0.01130 0.01301 0.01377 0.01484 0.03318 0.03440 0.03448 0.03455 0.03460 0.03465 0.03516 0.03531 0.03778 0.04131 0.04183 0.04474 0.04768 0.04799 0.04809 0.04811 0.04813 0.04815 0.04821 0.04859 0.04869 0.05380 0.05441 0.05498 0.05551 0.05613 0.05758 0.05835 0.05965 0.06148 0.07486 0.07870 0.08281 0.08440 0.08445 0.08457 0.08462 0.08468 0.08479 0.08485 0.08802 0.10964 0.11036 0.11570 0.12207 0.12275 0.12282 0.12297 0.12304 0.12310 0.12312 0.12376 0.12484 0.13267 0.13523 0.14344 0.15696 0.15959 0.16015 0.16074 0.16199 0.16906 0.17337 0.17581 0.19091 0.19744 0.21533 0.21756 0.21905 0.21911 0.21917 0.21934 0.22028 0.22049 0.22303 0.22561 0.23245 0.23502 0.25497 0.28250 0.29170 0.29205 0.29336 0.29387 0.29401 0.29408 0.29414 0.29458 0.29886 0.30441 0.30483 0.32432 0.33570 0.33960 0.33990 0.33993 0.34007 0.34014 0.34027 0.34033 0.34035 0.34039 0.34046 0.34047 0.34059 0.34062 0.34068 0.34070 0.34077 0.34083 0.34116 0.34132 0.34165 0.34180 0.34270 0.34290 0.34303 0.34317 0.34432 0.34500 0.35645 0.37755 0.41433 0.41611 0.42193 0.46028 0.52893 0.53514 0.53861 RFO step: Lambda=-5.50097758D-08. 1 2 0.00126205 0.00000099 0.00000069 0.00000002 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 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 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 2.79536 1.87114 2.77442 2.78287 2.79880 1.88278 2.76312 1.88189 2.91980 2.92019 2.09817 2.09782 2.91982 2.09892 2.09840 2.92002 2.09832 2.09819 2.91873 2.09485 2.09494 2.92048 2.09838 2.09794 2.91532 2.09293 2.10128 2.92009 2.09831 2.09838 2.89931 2.10205 2.92130 2.09852 2.09812 2.09681 2.09535 2.91771 2.09635 2.09633 2.89735 2.09814 2.09980 2.09123 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0.00004 0.00002 0.00002 0.00004 0.00002 -0.00029 -0.00033 -0.00038 -0.00027 -0.00030 -0.00035 -0.00021 -0.00025 -0.00029 -0.00005 0.00011 0.00010 0.00003 0.00018 0.00018 -0.00007 0.00008 0.00007 2.79522 1.87114 2.77427 2.78279 2.79857 1.88273 2.76316 1.88188 2.91980 2.92019 2.09818 2.09784 2.91981 2.09893 2.09840 2.91999 2.09834 2.09820 2.91869 2.09486 2.09494 2.92047 2.09840 2.09796 2.91536 2.09296 2.10128 2.92008 2.09833 2.09839 2.89935 2.10207 2.92130 2.09853 2.09813 2.09682 2.09536 2.91771 2.09636 2.09634 2.89740 2.09813 2.09982 2.09123 2.09104 2.08943 2.91655 2.08654 2.08681 2.09974 1.89380 1.97099 1.84586 1.84501 1.97628 1.90729 1.90761 1.90671 1.90786 1.85410 1.97888 1.90472 1.90683 1.90527 1.91070 1.85321 1.98014 1.90597 1.90716 1.90622 1.90659 1.85348 1.96154 1.90292 1.91157 1.91142 1.91018 1.86361 1.97744 1.90749 1.90741 1.90632 1.90751 1.85358 2.01023 1.91390 1.90725 1.88510 1.88451 1.85656 1.98001 1.90638 1.90678 1.90666 1.90648 1.85325 1.95907 1.80315 1.91492 1.99663 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-1.05524 3.13304 1.00297 -1.01947 1.00176 -1.12832 3.13244 -1.01846 3.13465 1.11221 -3.13923 -1.04225 1.04124 1.00922 3.10619 -1.09350 -1.10762 0.98936 3.07285 3.13821 1.00643 -1.01238 -1.01309 3.13832 1.11951 1.00622 -1.12556 3.13881 1.04642 -1.04024 -3.13841 -3.10873 1.08780 -1.01038 -1.08185 3.11467 1.01650 0.91725 -1.20319 2.92750 -1.15378 3.00896 0.85646 3.01301 0.89257 -1.25993 0.90493 2.94457 -1.23600 3.03704 -1.20651 0.89611 -1.08453 0.95510 3.05772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.006114 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328267e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 12 41 14 16 18 50 19 51 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 15 35 36 37 38 17 39 40 18 42 43 44 45 46 19 47 48 49 1.4792 0.9902 1.4682 1.4726 1.4811 0.9963 1.4622 0.9959 1.5451 1.5453 1.1103 1.1101 1.5451 1.1107 1.1104 1.5452 1.1104 1.1103 1.5445 1.1085 1.1086 1.5455 1.1104 1.1102 1.5427 1.1075 1.1119 1.5452 1.1104 1.1104 1.5342 1.1124 1.5459 1.1105 1.1103 1.1096 1.1088 1.544 1.1093 1.1093 1.5332 1.1103 1.1112 1.1066 1.1065 1.1057 1.5433 1.1041 1.1043 1.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 18 19 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 1 1 1 10 10 14 11 11 11 15 15 35 2 2 2 12 12 37 13 13 13 17 17 39 2 2 2 18 18 42 15 15 15 44 44 45 3 3 3 16 16 19 4 4 4 18 18 48 1 2 3 4 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 18 18 18 19 19 19 19 19 19 41 16 50 51 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 14 34 14 34 34 15 35 36 35 36 36 12 37 38 37 38 38 17 39 40 39 40 40 18 42 43 42 43 43 44 45 46 45 46 46 16 19 47 19 47 47 18 48 49 48 49 49 108.5041 112.9264 105.7574 105.7114 113.2302 109.2821 109.2961 109.2496 109.3102 106.2335 113.3861 109.1344 109.2493 109.1625 109.4745 106.1809 113.4554 109.2063 109.2697 109.2202 109.235 106.1987 112.3878 109.0291 109.524 109.5114 109.4461 106.7832 113.2972 109.292 109.2843 109.2268 109.2905 106.2047 115.1716 109.6581 109.2807 108.0073 107.9797 106.3725 113.4462 109.2289 109.2489 109.2446 109.2305 106.1857 112.2416 103.3141 109.7118 114.397 108.5193 108.4922 113.3297 109.3578 109.3403 109.1709 109.2064 106.187 107.6518 110.4343 110.4338 109.6022 110.1565 108.5587 113.0431 109.1388 109.1265 109.5202 109.5674 106.2146 105.8697 109.6989 110.4843 110.4063 111.2733 109.0722 111.0156 110.9572 111.5615 107.5635 107.7737 107.7958 109.5969 108.3959 105.0243 113.7226 110.3479 109.3724 109.7 106.1052 111.4797 110.8552 109.5497 109.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 16 16 16 14 14 14 50 50 50 51 51 51 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 10 10 10 34 34 34 11 11 11 35 35 35 36 36 36 13 13 13 39 39 39 40 40 40 2 2 2 42 42 42 43 43 43 3 3 3 16 16 16 47 47 1 1 1 2 2 2 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 14 34 12 37 38 18 42 43 16 19 47 18 48 49 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 14 34 1 14 34 1 14 34 15 35 36 15 35 36 15 35 36 2 37 38 2 37 38 2 37 38 17 39 40 17 39 40 17 39 40 44 45 46 44 45 46 44 45 46 3 19 47 3 19 47 3 19 47 4 48 49 4 48 49 4 48 -56.1776 -179.9132 64.555 178.323 58.7017 -61.3822 -174.8437 -55.7128 64.5687 -38.9748 85.6673 -157.5115 -42.497 -162.2965 79.0265 177.8275 55.9178 -59.7779 55.805 -66.1047 178.1996 -60.0619 178.0284 62.3327 179.2835 -58.6333 57.1349 -58.6758 63.4074 179.1756 57.1808 179.264 -64.9678 177.863 56.2506 -60.2606 -60.243 178.1445 61.6333 55.5934 -66.019 177.4698 178.8333 56.787 -59.0442 56.7578 -65.2884 178.8803 -58.9988 178.955 63.1237 169.2395 -68.7147 47.5217 -69.4235 52.6223 168.8587 47.3188 169.3646 -74.3989 179.52 -58.3551 57.3986 -58.3974 63.7275 179.4812 57.401 179.5259 -64.7204 -61.4886 55.8128 177.0928 175.5813 -67.1172 54.1628 60.9291 178.2306 -60.4894 179.56 57.5156 -58.3626 57.4438 -64.6006 179.5212 -58.3084 179.6472 63.769 -179.9027 -59.7539 59.6275 57.7914 177.9403 -62.6783 -63.5036 56.6453 176.0267 179.797 57.6581 -58.0125 -58.0544 179.8067 64.1361 57.6451 -64.4938 179.8356 59.9568 -59.6015 -179.8165 -178.1181 62.3236 -57.8914 -61.9866 178.4551 58.2401 52.5717 -68.9186 167.755 -66.0915 172.4183 49.0919 172.6449 51.1546 -72.1718 51.8518 168.7053 -70.823 174.0082 -69.1383 51.3334 -62.1348 54.7186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,19,14,16,12,18,4,1,3,2/rA:51OOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s11;s2s12;s13;s2;s15;s3s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4488401 0.0854672 0.0743812 -9.94825 -9.94438 -9.94351 -9.93673 -9.88921 -9.88270 -9.88214 -9.88140 -9.88039 -9.87976 -9.87937 -9.87874 -9.87787 -9.87231 -0.97428 -0.94979 -0.94507 -0.92412 -0.74015 -0.72937 -0.71618 -0.70030 -0.68025 -0.65735 -0.62870 -0.60949 -0.58755 -0.55472 -0.54430 -0.52527 -0.51876 -0.51225 -0.50860 -0.47360 -0.46846 -0.45130 -0.43901 -0.43491 -0.42969 -0.42517 -0.41844 -0.40724 -0.40292 -0.38671 -0.38112 -0.37158 -0.36923 -0.36305 -0.35210 -0.34812 -0.34437 -0.33773 -0.32791 -0.31861 -0.31094 -0.29855 -0.29655 -0.29265 -0.28912 -0.28530 -0.28446 -0.27828 -0.27762 -0.27590 -0.27198 -0.26601 -0.25591 -0.24979 -0.22001 -0.21842 -0.21195 -0.20401 0.02986 0.04255 0.05378 0.08024 0.08512 0.09121 0.09246 0.09518 0.10175 0.10730 0.11351 0.11804 0.12311 0.12841 0.13161 0.14219 0.14264 0.14378 0.14764 0.15113 0.15748 0.15894 0.16134 0.16364 0.16762 0.17377 0.17670 0.17977 0.18405 0.18587 0.18944 0.19281 0.19395 0.20241 0.20631 0.20682 0.20881 0.21457 0.21842 0.22295 0.22999 0.23241 0.23475 0.23841 0.24039 0.24715 0.25414 0.25598 0.26686 0.27599 0.27942 0.28297 0.29163 0.29799 0.30438 0.30692 0.31272 0.31446 0.31518 0.32636 0.33280 0.34919 0.35189 0.35866 0.36075 0.36594 0.37348 0.38417 0.38699 0.39252 0.39888 0.39943 0.40860 0.42484 0.42645 0.43067 0.43555 0.45191 0.45638 0.45911 0.47168 0.48655 0.50311 0.50388 0.51695 0.52268 0.52746 0.53741 0.54503 0.54615 0.56099 0.58180 0.61027 0.62214 0.64807 0.65924 0.67548 0.73385 0.76524 0.77461 0.77856 0.80880 0.82809 0.84047 0.84911 0.85907 0.87413 0.88614 0.90282 0.91206 0.91653 0.92280 0.95115 0.95657 0.96687 0.97464 0.97828 0.98712 0.99520 1.00849 1.01454 1.02101 1.02599 1.03080 1.03486 1.05197 1.06307 1.07595 1.09388 1.09548 1.10671 1.11933 1.12755 1.14428 1.14890 1.14975 1.16878 1.17890 1.18354 1.19204 1.19288 1.19670 1.20788 1.21499 1.23166 1.25846 1.26985 1.32220 1.33719 1.36329 1.36672 1.40316 1.47515 1.53234 1.68270 1.70973 1.72704 1.80470 22.46081 22.49002 22.52304 22.55597 22.56648 22.58902 22.60765 22.61732 22.63546 22.64832 22.66861 22.68543 22.69819 22.70089 22.70625 41.50311 41.51470 41.52766 41.54308 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 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0.01138 -0.01528 0.01438 0.02335 0.01299 -0.03159 0.01289 0.00646 -0.02541 0.02596 -0.03068 0.00606 -0.00418 0.00714 -0.00773 0.05612 -0.05233 0.02279 0.01678 -0.01957 -0.03285 0.00233 0.02392 0.00038 -0.00567 0.00059 -0.04660 -0.02832 -0.00984 -0.01523 0.01567 0.01355 -0.00212 0.02486 0.00048 -0.02276 -0.00018 0.00341 0.02687 0.00320 0.01803 0.02488 0.00039 0.00142 0.00939 -0.00768 -0.00058 -0.00047 0.03041 0.03959 0.01082 -0.00889 -0.01034 0.01528 -0.00200 -0.01156 0.00609 -0.01555 0.02753 -0.02507 0.00761 -0.00530 0.02922 0.01613 0.00134 0.03445 0.00441 -0.05936 -0.04354 0.01397 -0.02412 -0.00576 -0.03630 0.03611 -0.04206 0.00655 0.00146 0.00077 -0.01245 -0.01830 -0.00100 -0.01402 0.01221 0.01191 -0.08984 0.00020 0.09504 -0.08456 0.06192 0.12066 -0.12011 -0.29956 -0.06743 0.02210 -0.11582 -0.04975 -0.07316 -0.06479 -0.08350 0.28908 -0.09887 0.14893 0.00200 0.18265 0.35441 0.19640 -0.52536 -0.41076 -0.15822 -0.20376 0.18042 0.10037 0.14373 0.30050 -0.11009 0.32248 -0.34791 -0.11767 0.14240 -0.04035 -0.28212 -0.12715 -0.23918 0.01008 0.01415 0.02703 0.25578 -0.10361 0.18924 0.11873 0.00592 -0.32539 0.18931 -0.04705 0.11155 0.03281 0.04795 0.05934 -0.24124 -0.05786 -0.08745 0.02014 0.04574 -0.00701 0.09162 -0.15212 0.00731 -0.01411 -0.00198 0.00108 0.48292 0.22724 -0.34935 -0.11825 -0.00652 -0.00258 0.00020 0.00059 0.00132 -0.00023 -0.00110 -0.00088 -0.00148 0.00067 -0.00011 -0.00009 0.00016 -0.00003 0.00028 -0.02433 -0.00269 -0.01025 -0.00681 -0.00009 -0.00005 0.00075 -0.00007 0.00006 0.00116 0.00045 0.00006 0.00052 -0.00004 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00102 0.00105 0.00336 -0.00849 0.00141 -0.00461 -0.00991 -0.01477 -0.01841 -0.01961 0.02413 -0.03677 0.01028 -0.00704 0.01703 0.00604 0.00353 -0.00400 0.00082 0.08496 0.07573 -0.02224 0.04684 0.02168 0.00521 0.03627 -0.03230 -0.01793 0.00597 0.02425 -0.00685 0.00177 -0.04942 0.02166 0.00963 0.03362 0.01241 0.00816 0.02376 0.00014 -0.00959 -0.00095 0.00333 0.00621 -0.02193 0.06312 0.03822 0.00105 -0.00327 0.00058 -0.00030 -0.00637 -0.06277 -0.00132 0.01168 0.01132 0.02682 -0.03645 -0.10907 0.96457 -0.21887 -0.24494 0.14588 -0.19528 0.17584 0.15162 0.13607 -0.44427 0.12464 0.06018 -0.23477 0.16767 -0.17149 0.15383 -0.06867 0.16370 -0.06250 0.67073 -0.56844 0.16702 0.19890 -0.14904 -0.37441 0.06453 0.14137 0.01406 -0.06077 0.08220 -0.55163 -0.23994 -0.14752 -0.16795 0.15696 0.15000 -0.04983 0.03734 -0.02915 -0.29099 -0.15667 -0.05913 0.12228 -0.02900 0.05874 0.08279 -0.07848 -0.09889 -0.04436 -0.04293 -0.03064 -0.04405 0.08353 0.21773 0.07547 -0.05750 -0.00285 0.11348 -0.04038 0.00300 0.00350 0.01660 0.25963 -0.15266 -0.04229 -0.03417 0.09417 0.12567 0.30387 0.13388 -0.15748 -0.13389 -0.27618 -0.17680 -0.49199 0.16995 -0.09557 -0.37862 0.08055 -0.13816 0.08194 -0.03669 0.01663 -0.00376 -0.04767 -0.01439 0.07509 -0.04805 -0.09636 0.03437 0.18913 -0.15950 0.05487 0.04409 0.04164 0.05749 0.07751 -0.00318 -0.08552 -0.14832 -0.56173 0.14907 0.48329 -0.70895 0.27049 -0.18211 -0.09914 -0.42415 -1.34931 -0.76519 0.71729 0.67938 0.27201 0.31259 -0.24370 -0.25623 -0.30192 -0.19923 0.14526 0.07131 -0.01911 -0.10816 0.02564 0.01055 -0.04959 0.01978 -0.05690 -0.12352 0.04217 0.01760 -0.04686 0.01687 -0.14054 0.01445 -0.06465 -0.01868 0.13351 -0.05165 0.07269 0.02692 0.04051 0.06786 -0.26821 -0.03612 -0.24073 0.08870 -0.18790 0.08212 -0.22325 0.19239 -0.03067 0.00530 -0.00540 0.00696 -0.01317 -0.04532 0.14086 0.08646 -0.04359 -0.02609 0.01080 0.00068 -0.00158 -0.00034 -0.01845 -0.01321 -0.01860 0.00605 0.00027 -0.00049 -0.00014 -0.00040 -0.00091 -0.03006 -0.00064 -0.00526 -0.00365 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 3.6945 -1.8527 -0.1028 4.1343 -151.9940 -124.5840 -116.6863 16.3970 -5.9208 9.7425 -20.9059 6.5041 14.4018 16.3970 -5.9208 9.7425 97.0813 -38.9911 -2.5070 52.3571 -122.0493 32.1385 -47.4689 5.5605 -27.4686 -41.2365 -17245.7839 -2553.0648 -502.8212 553.2428 -365.1823 178.0070 109.9027 -6.4694 -8.9949 -3466.5221 -2635.9159 -490.6846 178.6865 18.3950 -40.4281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,19,14,16,12,18,4,1,3,2/rA:51OOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s11;s2s12;s13;s2;s15;s3s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4592461 0.0795150 0.0703089 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= 239 239 239 239 239 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 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 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= 15931 NPrTT= 78310 LenC2= 11827 LenP2D= 35753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.24D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -889.942842985320 -890.079228556083 -0.136385570763 -890.446302066320 -0.367073510237 -890.460970733593 -0.014668667273 -890.466979018247 -0.006008284654 -890.467019936727 -0.000040918480 -890.467031019800 -0.000011083072 -890.466846822867 0.000184196932 -890.466848494005 -0.000001671137 -890.466848367694 0.000000126311 -890.466848614826 -0.000000247132 -890.466848619542 -0.000000004716 -890.466848619631 -0.000000000089 -890.466848619614 0.000000000016 -890.466848620 14 8.872261353458e+02 -4.967852458238e+03 1.745436995849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215248 IEndB= 215248 NGot= 402653184 MDV= 402519347 LenX= 402519347 LenY= 402454390 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. 1.45353494e+00 -7.28889365e-01 -4.04437346e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003568954 -0.015389471 0.030897359 0.009784926 0.004979235 -0.028719495 -0.030786435 0.010126882 -0.003354718 -0.018975249 0.023861897 -0.004077899 -0.003530439 0.000607430 -0.009602833 -0.005789327 -0.001928408 0.003301199 -0.000618577 -0.002324744 0.011442891 0.001347827 -0.000058402 -0.001486070 0.000342035 0.002594491 -0.011456341 0.003280228 0.007868993 0.001525475 0.003088119 -0.001399529 0.009833681 0.005077463 0.015582225 -0.015077743 0.003464080 0.001725764 -0.005085908 -0.001208633 -0.020156169 0.002816335 -0.002154284 -0.000301002 -0.000581755 -0.006974654 0.014104038 0.017927821 0.002699351 0.000885403 0.000622434 0.013805378 -0.007210019 -0.008033883 0.009693105 -0.003847970 0.006575197 0.002078137 -0.006254055 0.004549298 -0.001694444 0.004825456 0.006262158 0.002439585 -0.005131280 -0.006324143 -0.000651739 0.006797039 -0.005195465 0.001693446 -0.004620102 -0.006087518 -0.001704351 0.006412469 -0.004170630 -0.002485448 0.005268816 0.005784003 -0.000031336 -0.005937160 0.004932401 0.001965982 -0.006381169 0.003990097 -0.001872457 0.004473632 0.006274704 -0.002452294 0.005640439 -0.003439799 0.000632036 -0.005945560 -0.007248162 0.001559705 -0.004536132 -0.006553475 -0.002012316 0.006597154 -0.004136271 -0.009461979 0.005619190 -0.007129223 0.001358504 -0.006891823 0.004234767 -0.001892574 0.004634813 0.006669640 -0.007948211 -0.005644685 0.003984124 0.008461067 -0.000458979 0.005755276 -0.002480870 0.006463535 -0.004777532 0.000450679 -0.004562226 -0.007102317 0.004855373 -0.011423260 -0.008446561 -0.009055639 -0.000094316 0.006146927 0.006480919 0.000785833 0.010598788 0.002670953 -0.005950511 0.004030961 -0.000183931 0.004415386 0.006288724 0.007157302 0.002454718 -0.001836002 -0.002462866 0.002914728 0.002726006 0.008000719 -0.005305638 0.011902999 0.002722207 -0.016404829 -0.000270647 0.004689722 -0.011995593 -0.010914027 0.010198160 0.010513463 -0.007964851 0.030897359 0.008134672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.496926501724 -890.496928933512 -0.000002431788 -890.496801449113 0.000127484399 -890.496799356837 0.000002092276 -890.496803530792 -0.000004173955 -890.496803551276 -0.000000020484 -890.496803573618 -0.000000022343 -890.496803574099 -0.000000000480 -890.496803574147 -0.000000000049 -890.496803574 9 8.859166411228e+02 -4.918117951122e+03 1.721328515357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215248 IEndB= 215248 NGot= 402653184 MDV= 402519347 LenX= 402519347 LenY= 402454390 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785663 -18.767385 -18.764847 -18.743040 -9.961571 -9.960345 -9.958800 -9.952507 -9.937143 -9.898703 -9.889959 -9.889044 -9.886375 -9.885265 -9.884976 -9.884017 -9.883268 -9.882771 -9.877049 -0.959634 -0.935882 -0.930393 -0.906068 -0.735418 -0.724824 -0.712715 -0.697423 -0.677448 -0.653508 -0.625254 -0.607459 -0.586645 -0.553573 -0.546038 -0.523515 -0.515239 -0.508618 -0.506062 -0.471257 -0.458327 -0.446302 -0.437442 -0.429934 -0.423527 -0.416756 -0.412525 -0.400467 -0.387763 -0.380189 -0.377068 -0.373978 -0.369396 -0.361370 -0.351093 -0.345819 -0.342515 -0.336155 -0.329790 -0.318914 -0.310123 -0.300502 -0.298760 -0.293230 -0.289096 -0.286751 -0.282980 -0.277911 -0.274893 -0.272946 -0.271708 -0.269198 -0.267136 -0.254722 -0.235415 -0.229418 -0.225116 -0.202415 0.008674 0.038441 0.055685 0.081937 0.083190 0.086126 0.087525 0.091448 0.096191 0.103520 0.104328 0.112996 0.116876 0.119729 0.123726 0.131305 0.133981 0.138056 0.140074 0.144726 0.147605 0.150128 0.152662 0.156182 0.159500 0.163779 0.167151 0.170780 0.174246 0.178395 0.180012 0.180695 0.187587 0.190119 0.195626 0.199109 0.200779 0.204009 0.205723 0.214326 0.216213 0.220670 0.224986 0.230705 0.235494 0.241042 0.245850 0.247251 0.258915 0.270704 0.273328 0.281088 0.282351 0.289419 0.305811 0.309499 0.310180 0.310238 0.312655 0.322148 0.324422 0.331021 0.336488 0.346408 0.353722 0.362446 0.365039 0.373202 0.377630 0.381558 0.386399 0.391419 0.394856 0.404466 0.414662 0.423261 0.427090 0.438755 0.445767 0.458223 0.462377 0.478899 0.484751 0.492148 0.500461 0.509149 0.520566 0.527415 0.543241 0.550304 0.556282 0.571229 0.610056 0.615965 0.631464 0.652237 0.674009 0.732676 0.735883 0.765922 0.791495 0.814090 0.824708 0.840626 0.845044 0.853358 0.868133 0.879358 0.884128 0.909252 0.912214 0.927199 0.934822 0.948484 0.954645 0.960059 0.973917 0.977017 0.985541 0.995637 1.005073 1.010467 1.017642 1.019579 1.030378 1.040454 1.051554 1.074406 1.085306 1.087039 1.093750 1.102265 1.103436 1.118096 1.128347 1.132933 1.144743 1.155933 1.163989 1.172931 1.177145 1.184655 1.190421 1.196222 1.203138 1.248160 1.257938 1.290825 1.323048 1.330147 1.357096 1.396390 1.477263 1.559542 1.659154 1.662511 1.675051 1.764819 22.437876 22.476783 22.511297 22.545466 22.557084 22.584508 22.594495 22.611009 22.625736 22.639608 22.657401 22.672463 22.686310 22.694026 22.694963 41.485503 41.493508 41.507694 41.514935 29.118304 29.118700 29.118890 29.118935 15.958418 15.959936 15.958912 15.957995 15.959078 15.957071 15.957930 15.957973 15.958106 15.958932 15.958126 15.958144 15.958198 15.958199 15.957729 2.388053 2.481005 2.560727 2.645239 1.415841 1.418508 1.467143 1.493200 1.526231 1.488768 1.502500 1.630964 1.452165 1.511980 1.563048 1.518924 1.257003 1.263192 1.243525 1.350001 1.518490 1.238328 1.435058 0.955222 1.264207 1.024086 1.380055 1.040846 1.240083 1.297945 1.292822 1.216754 1.151581 1.209863 1.208720 1.216689 1.387202 1.306283 1.240535 1.251278 1.298099 1.829170 1.409455 1.442651 1.468519 1.724063 1.279959 1.156621 1.193758 1.523278 1.124867 1.011781 2.221406 1.582948 2.229142 2.079014 2.246226 2.233722 1.892470 1.538019 1.597063 1.127753 1.247938 1.294404 1.315105 0.965407 1.145278 1.339764 1.617379 1.291817 1.290888 1.404911 1.429026 1.449421 1.293029 1.201254 1.241535 1.161604 1.620028 1.189219 1.145104 1.441387 1.091428 1.274112 1.323114 1.425834 1.430233 1.248566 1.216945 0.871184 1.259717 1.136097 1.215747 1.150309 1.312172 1.447599 1.323354 1.561710 1.724998 1.363139 1.639853 1.446667 1.374509 1.512325 1.620515 1.449805 1.503262 1.757737 1.484296 1.256221 1.749076 1.422914 1.157758 1.110613 1.576517 1.392940 1.268129 1.466397 1.903304 1.687805 1.824178 1.575107 1.855583 1.437009 1.704818 1.835773 1.944330 1.747818 1.534466 1.708521 1.757455 2.281866 2.226083 2.056563 1.784628 2.101578 2.190929 2.135217 1.981994 1.978957 2.211808 2.104775 2.680548 2.659149 2.473688 1.326735 2.228581 1.512329 1.407582 2.080517 1.886602 2.092191 2.225019 2.352840 2.316205 2.711637 2.452992 2.583497 2.411956 2.746119 2.680331 2.984023 2.841745 2.979666 2.943191 2.962034 2.796380 2.842350 3.043381 3.042393 2.954001 2.992930 2.975606 3.018630 2.463872 3.061164 3.037164 2.940071 2.869089 2.843331 2.937926 3.004405 2.671990 2.723013 2.796218 2.695312 2.606613 2.647263 2.700265 2.819164 2.693121 2.586786 2.671239 2.579381 2.681480 2.624576 2.601281 2.583095 2.579087 2.569666 2.690370 2.712973 2.589974 2.662879 2.914778 2.815581 2.868870 2.852491 3.395440 2.774061 2.806917 2.841700 4.943304 4.665881 4.854162 5.039245 57.410948 57.417245 57.415106 57.402327 57.409909 57.413277 57.386454 57.404949 57.390640 57.395908 57.389159 57.380697 57.377199 57.371799 57.373645 105.851398 105.850805 105.850564 105.846166 8.859166411228D+02 PT10711.200S 2017-07-30T10:56:52.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13226 0.85955 0.93967 0.90748 1.32312 1.00307 1.14472 0.49792 0.24240 0.38200 1.13223 0.85953 0.93187 0.90267 1.31874 1.00168 1.14338 0.43728 0.18616 0.37723 1.13228 0.85953 0.94367 0.90058 1.17329 1.23151 1.06232 0.42543 0.41281 0.27385 1.13230 0.85950 0.94470 0.90356 1.11968 1.07656 1.26462 0.36281 0.30722 0.44563 1.17426 0.81419 0.72503 0.60301 0.87342 0.91611 0.88439 0.06544 0.20697 0.14026 1.17427 0.81418 0.72410 0.60825 0.87208 0.91565 0.88468 0.05308 0.19155 0.14573 1.17427 0.81419 0.72520 0.60199 0.87383 0.91495 0.88468 0.06543 0.20321 0.14172 1.17424 0.81420 0.72316 0.60802 0.86676 0.92479 0.88765 0.06507 0.19506 0.13413 1.17427 0.81419 0.72511 0.60257 0.87416 0.91480 0.88454 0.06432 0.20260 0.14212 1.17427 0.81415 0.72576 0.61661 0.86773 0.92231 0.88840 0.05579 0.23755 0.14984 1.17427 0.81419 0.72547 0.60155 0.87359 0.91476 0.88531 0.06183 0.19858 0.14127 1.17438 0.81403 0.74195 0.56208 0.92484 0.75533 0.88945 0.06789 0.04169 0.15054 1.17427 0.81421 0.72632 0.59607 0.87188 0.91510 0.88470 0.04989 0.18553 0.14282 1.17432 0.81411 0.74772 0.59604 0.96538 0.75636 0.90206 0.21303 0.00775 0.13606 1.17426 0.81425 0.72603 0.58818 0.86780 0.91765 0.88881 0.05806 0.19399 0.14130 1.17433 0.81414 0.74756 0.58685 0.94407 0.84470 0.83873 0.17743 0.03737 0.09544 1.17422 0.81433 0.72674 0.66937 0.89504 0.92254 0.90509 0.17114 0.23113 0.19101 1.17438 0.81405 0.74566 0.53770 0.83218 0.91882 0.82798 0.08841 0.09478 0.07531 1.17434 0.81423 0.74817 0.58296 0.92078 0.78341 0.91813 0.16549 0.06865 0.20453 0.51935 0.27590 0.51941 0.28186 0.51961 0.28512 0.51960 0.28843 0.51954 0.27775 0.51968 0.27891 0.52156 0.26602 0.51696 0.26761 0.51944 0.27797 0.51955 0.27935 0.51522 0.26697 0.51946 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0.27047 0.51189 0.29173 0.51093 0.27961 0.51094 0.27914 0.51141 0.27346 0.51495 0.24565 0.51552 0.28294 0.51228 0.28680 0.47542 0.16773 0.47783 0.16856 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455854 -0.324869 -0.469964 -0.441172 -0.386590 -0.380130 -0.382577 -0.385153 -0.382703 -0.430219 -0.372324 -0.111320 -0.353636 -0.285444 -0.356493 -0.260273 -0.696625 -0.145055 -0.305744 0.193594 0.194412 0.187920 0.195356 0.191455 0.194624 0.211247 0.210652 0.191477 0.193048 0.223698 0.199390 0.188783 0.190214 0.207425 0.187283 0.188246 0.220992 0.223096 0.195116 0.194516 0.343512 0.216890 0.196381 0.209455 0.209923 0.215125 0.239408 0.201538 0.200918 0.356845 0.353606 0.00000 4.99026610e-01 -1.38793389e+00 1.82862668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2684 -3.5278 0.4648 3.7776 -132.3969 -135.3604 -115.8263 12.1337 -5.3292 11.1248 -4.5357 -7.4992 12.0349 12.1337 -5.3292 11.1248 -12.2115 -104.7192 1.2586 50.3645 -65.0715 27.2408 -55.8252 3.0216 -11.9835 -35.7166 -17767.7037 -2822.9454 -533.5337 346.9574 -359.7663 379.2118 143.7102 -76.5241 -37.9454 -3501.4434 -2797.6026 -475.0868 86.6309 -0.3550 -7.5390 0 -890.4968036 6.739E-9 1.273E-5 -3.3721695,-5.5754604,8.9476299,9.0211206,-3.962156,8.2710233 C01 [X(C15H32O4)] 0.4990266 -1.3879339 0.1828627 @ -0.000017164 0.000024502 -0.000001028 -0.000020698 -0.000039604 0.000021540 0.000028579 -0.000009954 0.000021046 -0.000028883 0.000036173 -0.000026958 -0.000000748 -0.000003392 -0.000000357 -0.000006559 0.000007044 -0.000007366 0.000005050 0.000007960 0.000012067 0.000003007 -0.000000431 -0.000023601 -0.000004433 -0.000002652 -0.000013507 0.000013781 -0.000003177 0.000014896 0.000003814 0.000004549 0.000011935 0.000002970 -0.000048220 0.000014977 -0.000003389 -0.000003035 -0.000004842 0.000004132 0.000049772 -0.000008002 0.000002037 0.000004646 0.000001304 0.000003716 -0.000025757 -0.000019160 -0.000001370 0.000003703 -0.000003086 -0.000024048 -0.000022583 -0.000042434 0.000025971 0.000002310 0.000027731 -0.000001245 -0.000001488 0.000001680 0.000002956 0.000004170 0.000005636 0.000007821 -0.000001113 -0.000004480 -0.000005818 -0.000003373 0.000003721 0.000005190 -0.000001394 -0.000000237 -0.000005715 -0.000002399 -0.000007894 0.000004827 -0.000004078 0.000012068 -0.000000932 0.000001980 0.000007020 -0.000000316 0.000002626 0.000006217 0.000000910 0.000006799 0.000004602 0.000003968 0.000009511 -0.000005477 -0.000000457 -0.000008234 0.000006837 0.000002991 0.000000410 -0.000003956 -0.000004013 0.000000861 -0.000005689 -0.000001552 0.000008290 -0.000003568 -0.000002879 0.000006032 0.000005890 0.000002463 0.000009187 0.000001027 0.000000123 -0.000014662 0.000001206 0.000000037 -0.000003731 0.000006334 -0.000001610 0.000002786 -0.000005356 -0.000000474 0.000001494 -0.000001081 0.000010703 0.000003657 0.000006966 -0.000002243 -0.000002232 -0.000004929 -0.000002586 0.000002734 0.000008662 -0.000004948 0.000005257 -0.000000731 0.000001388 0.000010127 0.000003167 0.000000294 0.000005826 -0.000001080 -0.000005581 -0.000013347 -0.000007127 0.000017627 -0.000012790 -0.000007173 0.000015846 -0.000004222 -0.000002133 -0.000011628 0.000022772 0.000021837 -0.000010912 -0.000013309 -0.000017116 244.15809999999988 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,19,14,16,12,18,4,1,3,2/rA:51OOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s11;s2s12;s13;s2;s15;s3s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102917 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,19,14,16,12,18,4,1,3,2/rA:51OOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s11;s2s12;s13;s2;s15;s3s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32052.inp" -scrdir="/scratch/" chk=000102917-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102917 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000088 0.000032 0.086313 0.024210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.078815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.3759553872 254 584 254 77 77 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 C15H32O4 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 0 244.15809999999988 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,19,14,16,12,18,4,1,3,2/rA:51OOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s10;s11;s2s12;s13;s2;s15;s3s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4592460 0.0795150 0.0703089 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= 15931 NPrTT= 78310 LenC2= 11827 LenP2D= 35753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.24D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.019803082293 -890.142594099808 -0.122791017515 -890.475217338270 -0.332623238462 -890.490220430832 -0.015003092562 -890.496642698042 -0.006422267209 -890.496682749814 -0.000040051772 -890.496695985139 -0.000013235325 -890.496828857784 -0.000132872646 -890.496828995104 -0.000000137320 -890.496829114994 -0.000000119890 -890.496829153773 -0.000000038779 -890.496829159749 -0.000000005976 -890.496829159847 -0.000000000098 -890.496829159898 -0.000000000051 -890.496829160 14 8.859165586086e+02 -4.918117776066e+03 1.721328432910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715733. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.45D+02 1.78D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.31D+01 5.18D-01. 153 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.49D-02 2.10D-02. 152 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.01D-05 3.87D-04. 60 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.35D-10 2.12D-06. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.24D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 674 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.360 4.017 173.243 1.313 1.132 153.970 259.453 -5.648 274.327 4.165 -0.980 261.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3493.900S 2017-07-30T11:11:49.000+02:00 -18.78566 -18.76739 -18.76485 -18.74304 -9.96157 -9.96035 -9.95880 -9.95251 -9.93714 -9.89871 -9.88996 -9.88905 -9.88638 -9.88526 -9.88498 -9.88402 -9.88327 -9.88277 -9.87705 -0.95963 -0.93588 -0.93039 -0.90607 -0.73542 -0.72482 -0.71272 -0.69742 -0.67745 -0.65351 -0.62525 -0.60746 -0.58665 -0.55357 -0.54604 -0.52351 -0.51524 -0.50862 -0.50606 -0.47126 -0.45833 -0.44630 -0.43744 -0.42993 -0.42353 -0.41676 -0.41253 -0.40047 -0.38776 -0.38019 -0.37707 -0.37398 -0.36940 -0.36137 -0.35109 -0.34582 -0.34251 -0.33616 -0.32979 -0.31891 -0.31012 -0.30050 -0.29876 -0.29323 -0.28910 -0.28675 -0.28298 -0.27791 -0.27489 -0.27295 -0.27171 -0.26920 -0.26714 -0.25472 -0.23541 -0.22942 -0.22512 -0.20241 0.00867 0.03844 0.05569 0.08194 0.08319 0.08613 0.08752 0.09145 0.09619 0.10352 0.10433 0.11300 0.11688 0.11973 0.12373 0.13131 0.13398 0.13806 0.14008 0.14473 0.14760 0.15013 0.15266 0.15618 0.15950 0.16378 0.16715 0.17078 0.17425 0.17839 0.18001 0.18070 0.18759 0.19012 0.19562 0.19911 0.20078 0.20401 0.20572 0.21433 0.21621 0.22067 0.22499 0.23071 0.23549 0.24104 0.24585 0.24725 0.25892 0.27070 0.27333 0.28109 0.28235 0.28942 0.30581 0.30950 0.31018 0.31024 0.31265 0.32215 0.32442 0.33102 0.33648 0.34641 0.35372 0.36245 0.36504 0.37320 0.37763 0.38156 0.38640 0.39141 0.39485 0.40446 0.41466 0.42326 0.42708 0.43875 0.44576 0.45823 0.46238 0.47890 0.48475 0.49215 0.50046 0.50915 0.52057 0.52741 0.54324 0.55030 0.55628 0.57123 0.61006 0.61596 0.63146 0.65224 0.67401 0.73267 0.73589 0.76592 0.79149 0.81409 0.82471 0.84063 0.84504 0.85336 0.86813 0.87936 0.88413 0.90925 0.91221 0.92720 0.93482 0.94848 0.95464 0.96006 0.97392 0.97702 0.98554 0.99564 1.00507 1.01047 1.01764 1.01958 1.03038 1.04046 1.05155 1.07441 1.08531 1.08704 1.09375 1.10227 1.10344 1.11810 1.12835 1.13293 1.14474 1.15593 1.16399 1.17293 1.17714 1.18465 1.19042 1.19622 1.20313 1.24816 1.25794 1.29082 1.32305 1.33014 1.35710 1.39639 1.47726 1.55954 1.65916 1.66251 1.67505 1.76482 22.43787 22.47678 22.51130 22.54546 22.55708 22.58451 22.59449 22.61101 22.62573 22.63961 22.65740 22.67246 22.68631 22.69402 22.69496 41.48550 41.49351 41.50769 41.51493 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455848 -0.324878 -0.469956 -0.441164 -0.386594 -0.380129 -0.382568 -0.385187 -0.382703 -0.430225 -0.372315 -0.111336 -0.353633 -0.285416 -0.356500 -0.260267 -0.696611 -0.145114 -0.305722 0.193591 0.194414 0.187925 0.195353 0.191456 0.194619 0.211246 0.210663 0.191474 0.193048 0.223702 0.199398 0.188782 0.190210 0.207426 0.187280 0.188246 0.220995 0.223089 0.195116 0.194516 0.343517 0.216901 0.196377 0.209450 0.209920 0.215124 0.239419 0.201534 0.200918 0.356855 0.353604 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 O O O O C C C C C C C C C C C C C C C -0.112332 -0.324878 -0.113102 -0.087560 0.001412 0.003149 0.003507 0.036722 0.001819 -0.007126 0.006677 0.096089 0.021892 0.158668 0.033133 0.153011 -0.062117 0.094305 0.096730 0.00000 5.25983337e-01 -1.37527468e+00 2.02085392e-01 2.09360370e+02 4.01680771e+00 1.73243397e+02 1.31309330e+00 1.13187398e+00 1.53970279e+02 -7.5420 -0.0014 -0.0010 0.0005 4.5596 7.2160 9.9304 21.3771 26.9082 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 9.7146 21.0546 26.8871 33.7617 39.5616 53.4722 67.9527 69.5945 78.4871 96.3570 106.8549 116.5187 125.1433 135.7369 144.9157 151.0597 159.9095 170.2037 199.2989 209.9231 232.9023 249.6276 261.9192 270.1514 286.1715 342.5665 360.5007 382.5390 409.2924 432.5638 459.8136 473.9577 483.8766 497.5398 582.3994 604.3215 657.9354 718.7917 722.6898 731.5588 748.1609 780.0924 803.3706 825.5790 850.9745 886.4030 888.5686 898.3040 908.2413 945.1816 967.8430 977.6273 988.6613 995.5414 1009.4429 1010.5019 1022.7236 1030.1025 1042.6646 1053.4456 1072.9765 1073.7473 1080.1805 1081.4212 1087.3152 1111.6691 1112.3609 1120.5273 1126.9452 1154.4212 1177.8567 1183.0190 1206.5915 1210.7249 1213.6739 1229.2495 1242.6818 1245.3564 1249.8616 1268.3499 1273.9608 1278.2632 1285.2794 1287.0461 1291.2021 1294.2774 1295.7259 1300.7759 1314.8054 1330.6365 1337.5196 1344.6023 1351.6663 1355.1585 1357.2563 1366.8914 1371.5333 1375.9556 1391.5683 1395.1546 1417.0925 1453.3078 1459.1089 1459.6124 1462.8413 1463.3888 1464.7916 1469.3446 1471.4193 1475.2961 1477.7845 1481.1906 1485.6284 1487.9851 1488.7727 2943.0331 2945.7356 2948.0779 2948.7427 2950.3158 2951.4746 2955.7377 2960.1851 2961.7073 2962.0408 2964.3087 2967.7060 2971.1307 2971.4862 2981.9301 2985.3247 2991.4418 3000.8046 3003.1985 3011.7989 3019.3542 3023.4101 3029.0170 3039.0617 3046.3862 3050.5068 3067.7996 3067.8590 3070.0184 3485.9178 3491.0135 3573.3803 5.4579 3.9551 3.1547 2.3330 2.6450 4.2711 3.9172 2.4602 2.1622 3.2705 3.2141 1.8088 2.9912 2.8415 2.5007 2.6485 2.5283 2.4871 3.9754 3.9612 1.1164 3.5517 3.2251 1.1101 3.3198 3.2778 2.7231 3.1878 3.6810 3.1455 3.0721 1.1930 2.9963 2.3985 1.1232 2.8601 3.8458 1.0600 1.0724 1.1006 1.1723 1.2565 3.4157 1.6384 1.7762 2.4154 1.9039 1.4194 2.4668 1.7664 2.1874 1.5566 3.9659 2.9544 3.0559 3.0427 1.1871 2.5710 2.7784 2.8115 2.6790 2.5140 2.6279 2.0573 2.3528 1.6524 1.7192 2.0252 2.4462 1.0912 1.1821 1.8004 1.3771 1.4194 1.2181 1.3373 1.3410 1.4055 1.3581 1.2286 1.3184 1.0217 1.1585 1.0524 1.3382 1.1145 1.1038 1.3334 1.2523 1.3376 1.3626 1.2392 1.5535 1.6791 1.6501 1.4814 1.2316 1.4353 1.2184 1.3127 1.6252 1.1104 1.0747 1.0744 1.0791 1.0706 1.0789 1.0823 1.0903 1.0817 1.0447 1.0854 1.0889 1.0846 1.0872 1.0737 1.0552 1.0593 1.0588 1.0595 1.0594 1.0594 1.0720 1.0594 1.0657 1.0588 1.0586 1.0591 1.0369 1.0962 1.0975 1.0996 1.1017 1.1072 1.1015 1.1011 1.1059 1.1034 1.1041 1.1033 1.0882 1.0957 1.1005 1.0993 1.0647 1.0647 1.0662 0.0003 0.0010 0.0013 0.0016 0.0024 0.0072 0.0107 0.0070 0.0078 0.0179 0.0216 0.0145 0.0276 0.0308 0.0309 0.0356 0.0381 0.0424 0.0930 0.1028 0.0357 0.1304 0.1304 0.0477 0.1602 0.2266 0.2085 0.2749 0.3633 0.3468 0.3827 0.1579 0.4133 0.3498 0.2245 0.6154 0.9808 0.3227 0.3300 0.3471 0.3866 0.4505 1.2989 0.6579 0.7579 1.1182 0.8857 0.6749 1.1989 0.9298 1.2072 0.8765 2.2840 1.7252 1.8346 1.8306 0.7316 1.6074 1.7796 1.8383 1.8172 1.7077 1.8066 1.4175 1.6389 1.2031 1.2534 1.4981 1.8304 0.8568 0.9662 1.4846 1.1812 1.2259 1.0571 1.1906 1.2201 1.2843 1.2500 1.1645 1.2606 0.9836 1.1276 1.0271 1.3145 1.0999 1.0919 1.3292 1.2755 1.3953 1.4362 1.3200 1.6723 1.8168 1.7909 1.6308 1.3650 1.6010 1.3901 1.5054 1.9228 1.3818 1.3480 1.3486 1.3606 1.3508 1.3639 1.3767 1.3908 1.3872 1.3442 1.4030 1.4160 1.4149 1.4197 5.4794 5.3948 5.4243 5.4241 5.4335 5.4372 5.4532 5.5347 5.4749 5.5088 5.4814 5.4932 5.5083 5.3940 5.7429 5.7631 5.7977 5.8449 5.8834 5.8870 5.9144 5.9559 5.9649 6.0079 6.0327 5.9664 6.0759 6.1028 6.1044 7.6225 7.6448 8.0213 0.7267 0.7197 0.0413 0.1173 0.1583 0.2985 2.4746 0.8187 1.1782 0.5143 0.0350 1.7611 10.5547 0.0848 3.2549 5.5196 0.2380 7.5274 1.3134 8.0324 0.0220 6.4811 15.4757 161.9184 5.0261 0.9521 2.5234 0.1278 7.7969 2.5064 0.9407 38.3893 0.7230 4.9762 236.0420 8.0826 5.9940 15.9889 0.1201 6.6170 0.6970 0.9082 40.5279 3.5040 1.0582 7.9803 3.9630 2.6738 11.1058 52.0951 20.2673 49.4929 5.2289 72.3480 4.8334 6.5520 12.0882 55.5065 28.7573 12.9963 55.2206 6.0211 31.9890 0.0990 4.8918 22.0539 5.1770 15.9639 6.6746 60.7639 0.7905 1.9098 15.6876 5.0474 25.4977 16.1040 1.0235 12.5225 3.9457 0.1756 4.3325 0.0845 0.3082 0.5702 7.4934 0.2679 0.2214 2.8602 4.8774 9.6200 1.1309 21.9523 1.3960 0.1808 0.1558 14.6436 64.0148 7.9903 11.2943 6.0365 10.3742 5.2817 0.0415 0.2837 7.8216 3.4069 2.9870 0.6423 2.0861 1.4690 12.2879 2.9824 10.0748 37.9916 3.4775 23.4051 43.0920 0.9283 0.0129 1.4372 1.3334 0.1903 65.9706 40.1656 65.0176 26.8657 121.0466 148.8739 41.8910 0.4545 0.3716 0.5276 0.8806 52.9954 2.7612 2.6817 63.9262 2.6394 68.6630 216.4320 12.5451 50.3287 106.5223 55.7669 24.0574 19.4342 5.2925 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 -0.06 0.02 0.03 -0.02 0.00 0.16 0.10 -0.04 0.29 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