Gaussian 09 GINC-KIMIK2125 CBGUSER 000091746 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:22,24,21,18,19,20,23,15,16,6,7,17,12,13,5,14,9,10,8,11,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(17,18)(22,23)/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:51O1O1ONCCCC3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s2s7;s9s10;s8;s8;s4s11;s12;s13;s15s16;s12;s13;s14;s17;s20;s3;s23;s5;s6;s6;s7;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s4;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24811.inp" -scrdir="/scratch/" chk=000091746.chk nprocshared=8 mem=31GB #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 000091746 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 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 4 23 14 43 6 7 8 25 9 26 27 10 28 29 12 13 11 11 14 15 18 16 19 20 17 30 17 31 21 32 33 34 35 36 37 22 38 39 40 41 42 44 45 46 24 47 48 49 50 51 1.2298 1.2297 1.3816 1.4227 1.3697 1.0118 1.5329 1.533 1.5178 1.095 1.5136 1.0973 1.0801 1.5136 1.08 1.0973 1.3953 1.3954 1.4936 1.4936 1.3399 1.3949 1.4936 1.395 1.4938 1.5135 1.3946 1.0874 1.3949 1.0875 1.4915 1.0951 1.095 1.0962 1.1031 1.0836 1.0834 1.5231 1.1002 1.0923 1.0954 1.0954 1.0945 1.0954 1.0951 1.094 1.5138 1.097 1.0969 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 14 6 6 6 7 7 8 5 5 5 9 9 26 5 5 5 10 10 28 5 5 12 1 1 6 2 2 7 9 9 10 8 8 15 8 8 16 4 4 11 12 12 17 13 13 17 15 15 16 12 12 12 32 32 33 13 13 13 35 35 36 14 14 14 22 22 38 17 17 17 40 40 41 20 20 20 44 44 45 3 3 3 24 24 47 23 23 23 49 49 50 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 23 14 43 43 7 8 25 8 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 13 13 6 11 11 7 11 11 10 14 14 15 18 18 16 19 19 11 20 20 17 30 30 17 31 31 16 21 21 32 33 34 33 34 34 35 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 44 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 106.1723 118.7409 119.263 121.6628 110.3751 111.5836 105.9886 111.6283 105.983 110.9926 111.7097 109.182 117.3307 107.622 102.6064 107.8535 111.7115 117.3619 109.1698 102.6055 107.618 107.8356 120.032 120.0296 119.9384 120.7087 122.024 117.2148 120.7068 122.0268 117.2134 121.9638 119.0173 119.0187 120.0307 121.0122 118.9571 120.0201 121.0041 118.9758 123.3459 116.2211 120.4199 120.0045 120.2799 119.7155 120.0048 120.5274 119.4677 120.0015 120.0136 119.9849 110.9145 110.9153 111.4175 110.2353 106.5886 106.5991 106.5196 115.9779 116.0425 99.6679 99.6535 115.4174 112.3578 108.5943 115.8015 105.9908 114.2365 98.2417 111.1324 111.2017 110.0677 106.959 108.713 108.6642 111.2592 109.9313 112.3879 107.511 107.7264 107.8366 109.0044 110.038 110.0069 109.2179 109.3561 109.2 110.9714 110.6151 110.6102 108.8258 108.8241 106.879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 4 4 4 3 3 43 43 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 7 7 25 25 5 5 26 26 27 27 5 5 28 28 29 29 5 5 13 13 5 5 12 12 1 1 6 6 2 2 7 7 9 9 10 10 8 8 18 18 8 8 8 15 15 15 8 8 19 19 8 8 8 16 16 16 4 4 4 11 11 11 12 12 30 30 13 13 31 31 15 15 15 16 16 16 14 14 14 38 38 38 39 39 39 3 3 3 47 47 47 48 48 48 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 4 4 23 23 23 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 14 43 24 47 48 11 20 11 20 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 13 12 13 12 13 1 11 1 11 1 11 2 11 2 11 2 11 15 18 15 18 16 19 16 19 10 14 10 14 9 14 9 14 4 20 4 20 17 30 17 30 32 33 34 32 33 34 17 31 17 31 35 36 37 35 36 37 22 38 39 22 38 39 16 21 16 21 15 21 15 21 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 49 50 51 49 50 51 49 50 51 -179.9984 6.5187 179.9954 -60.2567 60.0971 -175.2652 3.4217 -1.9456 176.7413 -59.1038 -178.0189 58.9435 176.1629 57.2478 -65.7898 55.2246 -63.6905 173.2719 59.1061 -58.9642 178.0094 -176.1861 65.7436 -57.2829 -55.2259 -173.2961 63.6774 -117.9776 62.0299 117.9922 -62.0003 -0.0036 -179.9961 -153.8601 28.7244 -34.023 148.5615 79.5968 -97.8187 153.8708 -28.725 -79.5475 97.8567 34.0503 -148.5455 -179.9922 0.012 0.0003 -179.9955 179.9831 -0.0324 -0.0094 179.9751 -176.092 4.0541 1.2871 -178.5668 176.0815 -4.0646 -1.286 178.5679 -1.3451 -179.9791 178.7966 0.1627 0.0015 -179.8764 179.9974 0.1196 -61.4272 61.4225 -179.9955 118.5769 -118.5733 0.0086 0.0166 179.88 -179.9682 -0.1048 179.912 -70.2497 70.0594 -0.1034 109.735 -109.9559 -88.7288 28.1854 137.4929 89.9992 -153.0866 -43.7791 0.0057 179.9964 179.8843 -0.125 -0.0148 179.9945 -179.8796 0.1297 -148.4972 -29.4615 91.0126 31.4934 150.5292 -88.9967 59.3479 178.3282 -61.5561 -59.1112 59.8691 179.9848 -166.1215 -47.1412 72.9745 179.9743 -59.1344 59.0883 59.7198 -179.3888 -61.1661 -59.7258 61.1656 179.3883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 306 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= 19701 NPrTT= 99375 LenC2= 16200 LenP2D= 49757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.14D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00214 0.00237 0.00300 0.00483 0.00520 0.00590 0.00653 0.00751 0.00819 0.00880 0.01323 0.01416 0.01527 0.01556 0.01647 0.01734 0.01796 0.02038 0.02134 0.02157 0.02171 0.02272 0.02426 0.02814 0.02893 0.03036 0.03593 0.04040 0.04272 0.04487 0.04983 0.05270 0.05308 0.05515 0.05587 0.05655 0.05683 0.05704 0.05804 0.05842 0.06239 0.06852 0.07058 0.07240 0.07263 0.07286 0.07292 0.07860 0.08982 0.09285 0.09551 0.09842 0.10709 0.11193 0.12634 0.13483 0.15022 0.15401 0.15677 0.15792 0.15924 0.15990 0.15995 0.15999 0.16000 0.16001 0.16003 0.16006 0.16013 0.16038 0.16051 0.16081 0.16110 0.16150 0.16776 0.18991 0.19728 0.21037 0.21665 0.22162 0.23012 0.23478 0.23499 0.24766 0.24882 0.24953 0.24993 0.25014 0.25043 0.25898 0.27440 0.27645 0.28231 0.29565 0.29711 0.30166 0.30717 0.30905 0.31133 0.31654 0.32458 0.32946 0.33039 0.33214 0.33406 0.33911 0.33986 0.34011 0.34028 0.34072 0.34134 0.34172 0.34184 0.34187 0.34195 0.34226 0.34230 0.34233 0.34235 0.34326 0.34340 0.34401 0.34430 0.34711 0.35074 0.35106 0.35440 0.35562 0.35841 0.36554 0.39213 0.40758 0.40925 0.42860 0.44782 0.45358 0.46419 0.46582 0.46784 0.53352 0.64292 0.64641 0.73124 0.84495 0.90139 2.14921 RFO step: Lambda=-4.41773463D-09. 1 2 3 0.00108572 0.00000244 0.00000000 0.00000236 0.00000012 0.00000012 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 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 2.50003 2.41430 2.72669 2.81700 2.53600 2.17705 2.92566 2.92951 2.90196 2.08835 2.86692 2.08683 2.08853 2.90636 2.09408 2.08718 2.71249 2.70667 2.72509 2.78974 2.77042 2.67400 2.88206 2.68096 2.88340 2.85852 2.67139 2.07433 2.66759 2.07478 2.87005 2.09065 2.09177 2.08505 2.08605 2.09188 2.08390 2.93856 2.08618 2.07755 2.08625 2.08826 2.09296 2.08693 2.08695 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-3.12264 -1.01456 -1.07284 1.01484 3.12292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.009028 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173275e-08 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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 4 23 14 43 6 7 8 25 9 26 27 10 28 29 12 13 11 11 14 15 18 16 19 20 17 30 17 31 21 32 33 34 35 36 37 22 38 39 40 41 42 44 45 46 24 47 48 49 50 51 1.323 1.2776 1.4429 1.4907 1.342 1.152 1.5482 1.5502 1.5357 1.1051 1.5171 1.1043 1.1052 1.538 1.1081 1.1045 1.4354 1.4323 1.4421 1.4763 1.466 1.415 1.5251 1.4187 1.5258 1.5127 1.4136 1.0977 1.4116 1.0979 1.5188 1.1063 1.1069 1.1034 1.1039 1.107 1.1028 1.555 1.104 1.0994 1.104 1.1051 1.1075 1.1044 1.1044 1.1025 1.5263 1.1078 1.1073 1.1047 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 14 6 6 6 7 7 8 5 5 5 9 9 26 5 5 5 10 10 28 5 5 12 1 1 6 2 2 7 9 9 10 8 8 15 8 8 16 4 4 11 12 12 17 13 13 17 15 15 16 12 12 12 32 32 33 13 13 13 35 35 36 14 14 14 22 22 38 17 17 17 40 40 41 20 20 20 44 44 45 3 3 3 24 24 47 23 23 23 49 49 50 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 23 14 43 43 7 8 25 8 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 13 13 6 11 11 7 11 11 10 14 14 15 18 18 16 19 19 11 20 20 17 30 30 17 31 31 16 21 21 32 33 34 33 34 34 35 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 44 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 109.0049 118.2818 128.4197 113.2751 108.6766 116.08 105.0628 113.5257 105.7085 106.9124 111.285 111.7182 111.3439 107.8438 107.6785 106.7456 113.8945 110.8128 111.4564 107.3255 106.9343 105.9963 117.982 123.6694 118.3187 116.3999 121.861 121.7361 117.8932 123.8879 118.208 119.7092 118.7624 121.5181 120.1806 122.2315 117.5859 119.5294 124.2355 116.2328 115.1836 119.2406 125.5726 121.9963 118.8141 119.1892 122.6103 118.4632 118.9264 117.3563 121.2245 121.4179 112.3178 112.2738 110.2623 107.1564 107.3271 107.2337 110.0417 111.5879 113.3536 106.861 107.2808 107.4105 111.5402 108.398 108.9637 109.3883 108.2684 110.2819 111.49 111.4976 111.1375 107.9967 107.3916 107.114 111.362 109.5334 110.1356 108.2752 109.4691 107.984 105.8907 108.9053 108.9363 111.7691 111.9864 109.2323 109.5506 110.9493 110.9077 108.3753 108.3863 108.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 4 4 4 3 3 43 43 7 7 7 8 8 8 25 25 25 6 6 6 8 8 8 25 25 25 6 6 7 7 25 25 5 5 26 26 27 27 5 5 28 28 29 29 5 5 13 13 5 5 12 12 1 1 6 6 2 2 7 7 9 9 10 10 8 8 18 18 8 8 8 15 15 15 8 8 19 19 8 8 8 16 16 16 4 4 4 11 11 11 12 12 30 30 13 13 31 31 15 15 15 16 16 16 14 14 14 38 38 38 39 39 39 3 3 3 47 47 47 48 48 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 4 23 23 23 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 14 43 24 47 48 11 20 11 20 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 13 12 13 12 13 1 11 1 11 1 11 2 11 2 11 2 11 15 18 15 18 16 19 16 19 10 14 10 14 9 14 9 14 4 20 4 20 17 30 17 30 32 33 34 32 33 34 17 31 17 31 35 36 37 35 36 37 22 38 39 22 38 39 16 21 16 21 15 21 15 21 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 49 50 51 49 50 51 49 50 -169.3662 12.5225 -178.8831 -58.546 60.5061 -178.3734 1.0173 0.0159 179.4066 -55.4435 -176.0514 64.6984 175.1689 54.561 -64.6892 57.3203 -63.2876 177.4622 54.1 -67.0216 175.1927 -175.1099 63.7685 -54.0172 -58.2358 -179.3575 62.8568 -127.6313 54.3937 105.3603 -72.6148 -10.8079 171.2171 -151.5216 29.1036 -28.66 151.9652 86.1927 -93.1821 156.6768 -24.4753 -80.2782 98.5697 33.0964 -148.0557 -178.8447 0.6367 -0.759 178.7223 178.5399 -2.0344 0.5713 -180.003 -177.3015 1.5451 2.0392 -179.1142 174.1634 -4.6505 -4.61 176.5761 -1.597 179.0567 177.2279 -2.1184 0.1292 179.8606 -179.3758 0.3556 -58.0325 62.8123 -177.6837 121.4616 -117.6936 1.8105 0.256 -179.6414 -179.2147 0.8879 163.0406 -78.51 42.9129 -17.5164 100.9329 -137.6442 -90.4656 30.0258 150.0636 88.8564 -150.6522 -30.6144 0.6795 -178.8982 -179.051 1.3714 -0.8765 178.7003 179.0205 -1.4027 -160.8725 -40.0794 79.3509 19.567 140.3601 -100.2095 58.0129 177.7512 -63.628 -61.8962 57.8421 176.4629 177.8947 -62.367 56.2538 179.9339 -60.4518 60.3319 61.4812 -178.9045 -58.1207 -61.4581 58.1562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:22,24,21,18,19,20,23,15,16,6,7,17,12,13,5,14,9,10,8,11,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(17,18)(22,23)/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:51O1O1ONCCCC3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s2s7;s9s10;s8;s8;s4s11;s12;s13;s15s16;s12;s13;s14;s17;s20;s3;s23;s5;s6;s6;s7;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s4;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5966095 0.0973091 0.0933028 -9.96589 -9.96436 -9.96096 -9.90417 -9.90225 -9.89896 -9.89816 -9.89721 -9.89162 -9.89124 -9.88828 -9.88402 -9.88393 -9.88361 -9.88256 -9.88245 -9.87987 -9.87944 -9.86928 -1.05157 -0.96850 -0.94884 -0.83792 -0.79340 -0.75398 -0.72810 -0.71240 -0.70495 -0.69421 -0.67128 -0.65515 -0.63675 -0.62326 -0.61216 -0.60173 -0.58020 -0.55292 -0.54127 -0.51968 -0.51329 -0.50547 -0.50012 -0.48082 -0.45770 -0.44841 -0.43125 -0.42313 -0.41330 -0.40847 -0.40264 -0.38813 -0.38509 -0.38067 -0.37628 -0.37413 -0.37025 -0.36877 -0.36643 -0.35897 -0.35825 -0.35784 -0.35455 -0.34776 -0.34133 -0.33648 -0.33192 -0.32930 -0.32700 -0.32066 -0.31263 -0.30990 -0.30413 -0.29288 -0.29128 -0.28651 -0.28484 -0.27571 -0.26666 -0.24793 -0.20899 -0.20547 -0.19676 -0.18223 -0.17103 -0.06432 -0.04207 -0.02330 -0.01847 0.03263 0.07077 0.07164 0.07876 0.08688 0.08938 0.09191 0.10236 0.10668 0.11096 0.11679 0.12147 0.12700 0.13211 0.13747 0.13912 0.14088 0.14391 0.14598 0.15745 0.15954 0.16119 0.16377 0.16522 0.16892 0.17002 0.17590 0.17729 0.17812 0.18205 0.18664 0.19096 0.19404 0.20129 0.20473 0.20497 0.21192 0.21236 0.22496 0.23106 0.23370 0.24008 0.24387 0.24661 0.25540 0.25832 0.26114 0.26408 0.26611 0.27035 0.27473 0.28043 0.28252 0.29349 0.29593 0.30316 0.31176 0.31466 0.31577 0.32199 0.32359 0.33223 0.33390 0.34129 0.34736 0.35915 0.36327 0.36681 0.37458 0.38066 0.38485 0.39505 0.40377 0.40626 0.41248 0.41746 0.42114 0.42897 0.43009 0.43508 0.44372 0.45148 0.45427 0.46601 0.47249 0.47720 0.48955 0.49636 0.49767 0.50537 0.51561 0.52066 0.52308 0.53438 0.53550 0.55208 0.55534 0.56029 0.57574 0.58140 0.60785 0.60921 0.61185 0.62399 0.62669 0.63846 0.65360 0.65687 0.66857 0.69144 0.71200 0.73461 0.75132 0.77353 0.77504 0.78565 0.79868 0.80825 0.81630 0.83203 0.84762 0.85439 0.86306 0.86641 0.89982 0.91175 0.92010 0.92957 0.93593 0.95063 0.96485 0.98211 0.99191 1.01189 1.02135 1.03002 1.03614 1.05036 1.05368 1.06499 1.06932 1.07253 1.07666 1.07950 1.09070 1.09908 1.10507 1.11095 1.12146 1.12620 1.13284 1.13514 1.14033 1.15110 1.17157 1.17424 1.18648 1.19681 1.21845 1.23508 1.26010 1.27245 1.27676 1.29200 1.31956 1.32902 1.33755 1.36013 1.42154 1.42884 1.44627 1.47321 1.51376 1.55345 1.69768 1.76793 1.82888 22.33096 22.44565 22.49313 22.56009 22.57981 22.58819 22.60833 22.61488 22.62038 22.64276 22.66233 22.67923 22.68269 22.68865 22.71042 22.73021 22.74377 22.77121 22.81201 22.86862 31.47750 41.50502 41.57348 41.61984 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 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0.28703 1.13208 1.04027 -0.08967 0.16628 0.20087 -0.11993 -0.05111 -0.12065 0.02849 0.10106 0.21128 -0.08368 -0.06812 -0.04752 -0.00481 0.06221 -0.10493 0.18131 -0.04186 -0.03377 -0.06864 0.07682 -0.27125 0.02757 0.15249 0.05608 0.00128 -0.00224 0.01878 0.00466 -0.03209 -0.01718 -0.01874 0.05494 0.01223 0.00588 0.00387 0.00081 -0.09445 0.00114 -0.00617 0.00810 0.03024 -0.13556 -0.00093 0.00052 0.00021 -0.00092 -0.00130 0.00488 0.00061 -0.00116 -0.00067 0.00029 -0.00233 -0.00010 0.01308 -0.00667 0.00503 -0.00122 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.5409 -2.5690 -0.4551 3.0301 -112.9760 -153.6032 -137.9318 11.0460 0.8087 -5.4154 21.8611 -18.7662 -3.0948 11.0460 0.8087 -5.4154 -111.4582 -23.6407 3.8392 -13.2657 -77.1312 -7.2789 22.6536 1.9399 0.2118 -9.1894 -11681.7491 -1655.4308 -1034.2222 399.2301 55.9601 58.4916 -7.7678 -4.0047 19.3062 -2334.9902 -2289.6266 -437.6116 -4.8754 -5.2657 -7.1228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:22,24,21,18,19,20,23,15,16,6,7,17,12,13,5,14,9,10,8,11,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(17,18)(22,23)/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:51O1O1ONCCCC3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s2s7;s9s10;s8;s8;s4s11;s12;s13;s15s16;s12;s13;s14;s17;s20;s3;s23;s5;s6;s6;s7;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s4;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5492719 0.0931664 0.0893070 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= 276 276 276 276 276 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 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= 19701 NPrTT= 99375 LenC2= 16000 LenP2D= 48963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.39D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1056.69984765570 -1056.32670017610 0.373147479595 -1056.60706381039 -0.280363634285 -1055.14004320413 1.467020606257 -1057.23316622362 -2.093123019493 -1057.19321936802 0.039946855606 -1057.25300947902 -0.059790111000 -1057.27059276504 -0.017583286018 -1057.27161057143 -0.001017806395 -1057.27172151928 -0.000110947851 -1057.27173204550 -0.000010526214 -1057.27197339593 -0.000241350434 -1057.27197304116 0.000000354768 -1057.27197401820 -0.000000977035 -1057.27197450145 -0.000000483256 -1057.27197452897 -0.000000027516 -1057.27197453132 -0.000000002350 -1057.27197453151 -0.000000000192 -1057.27197453150 0.000000000008 -1057.27197453154 -0.000000000039 -1057.27197453 20 1.053984375295e+03 -6.620947508498e+03 2.431574817329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.06237514e-01 -1.01072142e+00 -1.79050092e-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 8 8 8 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 -0.043361219 -0.063483244 -0.016786557 -0.003461159 0.058763389 0.012924536 -0.026501144 0.021797144 0.008680583 0.041097977 0.030994021 0.006529642 0.005789824 0.006464052 -0.021097880 -0.013876495 -0.013598075 0.017477329 -0.010519670 -0.000151285 0.022284532 -0.019767888 -0.000026081 0.005149980 0.032666867 0.072322194 0.023023498 0.010389207 -0.052362394 -0.012398857 0.078493043 -0.019516908 -0.014632059 0.003897367 -0.005278976 0.013485628 -0.007315796 0.003137002 -0.010871966 -0.076431941 0.009235377 0.016992069 0.001610002 -0.000464907 0.000504435 0.000797534 -0.000037039 -0.000961522 0.013314043 0.001339995 -0.000008404 0.002175817 -0.003008720 0.009880568 0.036574519 0.008003586 -0.036415794 -0.036061477 -0.012152594 0.022969326 0.008357657 0.002714557 0.000329250 0.001932155 0.007650345 -0.006166420 -0.024546298 -0.024846274 -0.004115912 -0.003050972 0.008682063 0.002684427 0.001104144 -0.001815471 0.005566774 0.001281806 -0.006083116 -0.002684355 0.009772604 0.005047741 -0.011293106 0.009281932 0.000361583 -0.012629231 0.001651019 0.006039003 0.000994269 0.003108120 -0.001351932 0.005043501 0.001785409 0.002002414 -0.005554628 -0.007156609 0.002431608 0.003944394 -0.007687147 -0.003029026 0.002228560 0.004346859 -0.001266803 0.002815756 0.007805839 0.000641277 -0.004541248 -0.015383867 -0.003616092 0.003296192 -0.014709322 0.003422685 0.005529227 -0.010505965 -0.009848651 -0.004283500 0.013654447 0.001643047 -0.009484597 0.003398852 0.001876382 -0.005371705 0.003868101 -0.001439365 0.004952499 0.005974931 -0.006260374 -0.002571980 0.014360330 -0.015818030 -0.008759284 -0.004696267 -0.004197393 -0.002737558 -0.002069553 0.005594137 0.001891713 0.005439239 0.002584480 -0.001441675 0.004196979 -0.003409911 -0.008342880 0.005091048 -0.006865235 0.004328023 -0.001701232 -0.005585014 -0.001471937 -0.001757350 -0.000215845 0.006084452 -0.002656298 0.002980670 -0.004968109 0.078493043 0.017862152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1057.33727028166 -1057.33729731304 -0.000027031377 -1057.33744292849 -0.000145615457 -1057.33744056231 0.000002366182 -1057.33744370795 -0.000003145634 -1057.33744364323 0.000000064716 -1057.33744372568 -0.000000082448 -1057.33744372666 -0.000000000986 -1057.33744372695 -0.000000000287 -1057.33744372699 -0.000000000039 -1057.33744373 10 1.052034423513e+03 -6.528055931262e+03 2.386264019717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825564 -18.757745 -18.728307 -14.071947 -9.983040 -9.974475 -9.973990 -9.967831 -9.912832 -9.911183 -9.909760 -9.908495 -9.906881 -9.906288 -9.905081 -9.902106 -9.896922 -9.895828 -9.890666 -9.890122 -9.890055 -9.889370 -9.887908 -9.880079 -1.006345 -0.946484 -0.922911 -0.835517 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57.416275 57.414222 57.384277 57.403916 57.410477 57.394763 57.395847 57.396424 57.381233 57.396881 57.393117 57.383130 57.398332 57.391090 57.390305 57.388360 80.070111 105.846216 105.842194 105.840430 1.052034423513D+03 PT22960.100S 2017-06-18T22:09:21.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13237 0.85932 0.96022 0.85849 1.24338 1.14254 1.04209 0.36419 0.29153 0.38323 1.13242 0.85922 0.96656 0.86333 1.31018 1.10850 0.99522 0.38117 0.25642 0.34949 1.13243 0.85916 0.95755 0.93237 0.88736 1.14485 1.36975 0.15696 0.28540 0.45049 1.15921 0.83093 0.84344 0.72700 0.83324 1.06559 1.17186 0.06394 0.21071 0.42108 1.17422 0.81397 0.71592 0.66718 0.88151 0.86226 0.91573 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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 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 -0.277367 -0.222518 -0.176326 -0.327001 -0.209839 -0.560798 -0.554852 0.276449 0.073522 0.055780 -0.058535 0.299128 0.348543 0.348181 -0.660579 -0.666634 0.511412 -0.875259 -0.904836 -0.516485 -0.823254 -0.710330 -0.277785 -0.685944 0.245371 0.251862 0.251243 0.249764 0.254007 0.245527 0.243430 0.236557 0.234554 0.236932 0.239262 0.243074 0.245606 0.233194 0.290793 0.223157 0.223165 0.234635 0.394503 0.219362 0.223291 0.250216 0.215440 0.219514 0.220363 0.235441 0.235064 0.00000 -9.97448 -9.97399 -9.96783 -9.91283 -9.91118 -9.90976 -9.90849 -9.90688 -9.90629 -9.90508 -9.90211 -9.89692 -9.89583 -9.89067 -9.89012 -9.89005 -9.88937 -9.88791 -9.88008 -1.00634 -0.94648 -0.92291 -0.83552 -0.78164 -0.75181 -0.71639 -0.70427 -0.70112 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0.30105 0.30385 0.30739 0.31340 0.31459 0.32538 0.33309 0.34066 0.34357 0.34584 0.34796 0.35779 0.36158 0.37569 0.38616 0.38919 0.39178 0.39584 0.40090 0.40317 0.40958 0.41429 0.42448 0.43001 0.43406 0.43525 0.43997 0.44272 0.45624 0.45912 0.46376 0.47285 0.47697 0.49481 0.49751 0.50284 0.50510 0.51691 0.52870 0.53257 0.54327 0.54805 0.55298 0.57634 0.57959 0.58987 0.60645 0.60854 0.61801 0.62634 0.64060 0.65724 0.66204 0.70092 0.73030 0.73345 0.75281 0.76148 0.77580 0.79134 0.79709 0.80445 0.82181 0.82973 0.84334 0.85162 0.86226 0.89510 0.90357 0.91883 0.92302 0.93716 0.94220 0.95062 0.96420 0.98285 1.00003 1.01388 1.02403 1.03177 1.03656 1.04014 1.04680 1.05890 1.06101 1.07176 1.07553 1.07859 1.08398 1.10044 1.10298 1.11068 1.11466 1.12072 1.13095 1.13123 1.14099 1.14733 1.16117 1.16936 1.18672 1.19572 1.20762 1.22411 1.23694 1.25607 1.26910 1.28962 1.30424 1.32203 1.36587 1.40679 1.41666 1.43814 1.45991 1.48862 1.53008 1.68558 1.73571 1.81990 22.32281 22.43016 22.48090 22.56162 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85928 0.95387 0.90935 1.17502 1.11580 1.11046 0.32580 0.34708 0.44075 1.13251 0.85918 0.96928 0.88169 1.31232 1.06417 0.99704 0.42532 0.26544 0.35675 1.13259 0.85905 0.96654 0.94602 0.88474 1.10263 1.35185 0.20990 0.29646 0.46806 1.15954 0.83056 0.85957 0.79609 0.81622 1.08237 1.07218 0.11651 0.21931 0.37408 1.17427 0.81398 0.71332 0.67465 0.86785 0.85837 0.91101 0.06421 0.03831 0.10064 1.17423 0.81403 0.72150 0.68788 0.85257 0.93245 0.90741 0.07026 0.23652 0.16324 1.17427 0.81400 0.72393 0.66667 0.86526 0.88159 0.93073 0.12343 0.10329 0.27142 1.17437 0.81380 0.74404 0.49531 0.88489 0.79613 0.90072 -0.13282 0.18403 -0.13475 1.17460 0.81372 0.78071 0.37579 0.90467 0.83219 0.72880 -0.00958 0.07162 0.15793 1.17462 0.81368 0.78356 0.38978 0.91531 0.84596 0.69883 0.08345 0.08183 0.15785 1.17420 0.81394 0.73148 0.50396 0.86760 0.89490 0.88810 -0.04825 -0.01163 0.26662 1.17442 0.81385 0.75352 0.42978 0.91633 0.76593 0.88755 -0.09523 0.19971 -0.13301 1.17440 0.81380 0.75263 0.42713 0.91627 0.76848 0.88831 -0.10317 0.19345 -0.13501 1.17452 0.81381 0.77505 0.37228 0.91012 0.85458 0.75176 -0.04593 -0.07322 0.09263 1.17437 0.81394 0.74777 0.57135 0.91508 0.78868 0.91820 0.17898 0.26443 0.23034 1.17437 0.81393 0.74818 0.57462 0.91527 0.79040 0.91522 0.18186 0.26834 0.24343 1.17441 0.81400 0.75782 0.38483 0.89810 0.76289 0.91487 -0.12931 0.17552 -0.23002 1.17419 0.81424 0.72214 0.74108 0.92770 0.91966 0.88157 0.27014 0.22688 0.19346 1.17419 0.81424 0.72136 0.74888 0.93054 0.91752 0.88236 0.26295 0.22010 0.19197 1.17421 0.81421 0.72300 0.67385 0.93079 0.86725 0.89537 0.14047 0.09458 0.16589 1.17420 0.81431 0.72346 0.72890 0.87327 0.92402 0.93346 0.15572 0.23443 0.25425 1.17426 0.81437 0.72708 0.68934 0.92757 0.88451 0.88697 0.23651 0.17093 0.17838 1.17445 0.81420 0.75290 0.60438 0.89170 0.71924 0.96408 0.07011 0.06338 0.18508 1.17421 0.81437 0.72603 0.68473 0.85375 0.93095 0.93813 0.10997 0.21215 0.22775 0.51958 0.24911 0.50863 0.23359 0.51057 0.23276 0.50979 0.25842 0.50855 0.23133 0.51754 0.24883 0.51775 0.25119 0.50931 0.25378 0.50913 0.25744 0.51303 0.25210 0.51239 0.25337 0.50964 0.25033 0.51368 0.26054 0.51074 0.26156 0.50454 0.22492 0.51109 0.26568 0.50956 0.26590 0.50729 0.25996 0.41908 0.17960 0.51092 0.26938 0.51094 0.26685 0.50859 0.23755 0.51417 0.26784 0.51403 0.26498 0.50631 0.27676 0.50804 0.25711 0.50784 0.25642 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 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 -0.369848 -0.263711 -0.217834 -0.326435 -0.216601 -0.560102 -0.554592 0.274275 0.169552 0.055145 -0.080928 0.287158 0.303698 0.374398 -0.603129 -0.625630 0.476896 -0.871052 -0.864126 -0.479633 -0.816033 -0.689911 -0.239515 -0.672022 0.231313 0.257780 0.256669 0.231789 0.260116 0.233628 0.231063 0.236913 0.233426 0.234878 0.234244 0.240022 0.225783 0.227697 0.270544 0.223227 0.224543 0.232755 0.401313 0.219706 0.222213 0.253857 0.217988 0.220990 0.216938 0.234851 0.235734 0.00000 -5.98824932e-01 -1.18286339e+00 -1.43742741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5221 -3.0065 -0.3654 3.3896 -111.1758 -154.6354 -138.8978 10.4477 -0.4320 -6.0780 23.7272 -19.7324 -3.9948 10.4477 -0.4320 -6.0780 -90.1621 -46.3341 10.0989 -21.3849 -82.2790 0.4120 28.0835 -2.9146 -0.9003 -6.5013 -12060.2339 -1758.1635 -1144.0140 448.2768 77.0286 141.2011 -73.4837 45.6099 -47.3286 -2417.3998 -2378.1345 -481.4065 -22.0916 18.8389 18.7644 0 -1057.3374437 9.923E-9 4.929E-6 17.6405934,-14.670547,-2.9700463,7.7676338,-0.3211957,-4.5188787 C01 [X(C20H27N1O3)] -0.5988249 -1.1828634 -0.1437427 @ 0.000005523 0.000009518 0.000003094 0.000001630 -0.000002088 0.000003188 -0.000009231 0.000006804 -0.000002249 0.000023126 -0.000018160 -0.000010836 -0.000000622 -0.000013457 -0.000006787 0.000008286 0.000008054 0.000009545 -0.000008985 0.000019082 0.000004163 0.000000439 0.000002533 0.000001977 -0.000013138 -0.000001652 -0.000001200 0.000005367 0.000003636 -0.000002952 0.000005494 -0.000004226 0.000000758 -0.000000805 0.000001245 -0.000000535 0.000001289 -0.000002514 -0.000001649 -0.000001821 0.000000442 -0.000001178 0.000001443 -0.000000461 -0.000004211 -0.000003330 -0.000001595 -0.000001401 -0.000002260 -0.000003680 0.000007169 0.000000693 0.000003639 0.000001117 0.000000634 -0.000006424 -0.000004032 0.000001933 0.000002461 0.000001954 0.000001229 -0.000006422 -0.000000371 0.000000502 -0.000000609 -0.000000294 -0.000000571 -0.000002225 0.000006016 -0.000001342 0.000001596 0.000003333 -0.000000915 -0.000000034 -0.000001760 -0.000001614 -0.000002234 0.000000900 -0.000003011 -0.000006702 -0.000000796 -0.000000120 -0.000008394 -0.000003326 0.000000869 -0.000001763 -0.000003895 -0.000000256 -0.000000824 -0.000000015 -0.000000183 -0.000005173 -0.000002054 0.000000244 -0.000000272 -0.000000522 0.000000639 -0.000000119 0.000000243 0.000000642 0.000002269 0.000000144 0.000000242 -0.000002265 -0.000001030 0.000001860 0.000002570 -0.000000690 0.000001054 -0.000003535 0.000001098 -0.000001132 0.000001056 -0.000001383 -0.000000210 0.000001084 -0.000002339 -0.000000524 -0.000002737 -0.000002194 -0.000000486 0.000000816 -0.000002011 0.000000543 -0.000000072 -0.000000624 -0.000014416 0.000016771 0.000009821 0.000000777 -0.000000517 -0.000000200 0.000003809 0.000002648 -0.000001928 -0.000000552 0.000001978 -0.000002584 -0.000000809 0.000000176 0.000002563 -0.000000532 0.000003148 0.000002150 -0.000001281 0.000002241 0.000002173 -0.000000342 0.000002170 0.000001892 0.000000221 0.000002216 0.000001751 302.2188999999998 AuxInfo=1/0/N:22,24,21,18,19,20,23,15,16,6,7,17,12,13,5,14,9,10,8,11,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(17,18)(22,23)/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:51O1O1ONCCCC3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s2s7;s9s10;s8;s8;s4s11;s12;s13;s15s16;s12;s13;s14;s17;s20;s3;s23;s5;s6;s6;s7;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s4;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000091746 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:22,24,21,18,19,20,23,15,16,6,7,17,12,13,5,14,9,10,8,11,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(17,18)(22,23)/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:51O1O1ONCCCC3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s2s7;s9s10;s8;s8;s4s11;s12;s13;s15s16;s12;s13;s14;s17;s20;s3;s23;s5;s6;s6;s7;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s4;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29085.inp" -scrdir="/scratch/" chk=000091746-Freq.chk nprocshared=8 mem=31GB #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 000091746 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 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000056 0.106650 0.024208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728159e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.4200207838 294 684 294 89 89 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 C20H27NO3 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 0 302.2188999999998 AuxInfo=1/0/N:22,24,21,18,19,20,23,15,16,6,7,17,12,13,5,14,9,10,8,11,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(17,18)(22,23)/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:51O1O1ONCCCC3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s2s7;s9s10;s8;s8;s4s11;s12;s13;s15s16;s12;s13;s14;s17;s20;s3;s23;s5;s6;s6;s7;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s4;s22;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5492719 0.0931664 0.0893070 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= 19701 NPrTT= 99375 LenC2= 16000 LenP2D= 48963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.39D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 276 276 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1056.81735830981 -1056.31697307145 0.500385238364 -1056.65255589483 -0.335582823380 -1055.16532186005 1.487234034784 -1057.31463887824 -2.149317018195 -1057.30225462338 0.012384254861 -1057.30527706276 -0.003022439384 -1057.33667555320 -0.031398490438 -1057.33735336038 -0.000677807182 -1057.33738604261 -0.000032682228 -1057.33739207502 -0.000006032404 -1057.33743815696 -0.000046081948 -1057.33743845869 -0.000000301729 -1057.33743850591 -0.000000047220 -1057.33743881960 -0.000000313683 -1057.33743885390 -0.000000034299 -1057.33743885722 -0.000000003323 -1057.33743885728 -0.000000000066 -1057.33743885741 -0.000000000129 -1057.33743885738 0.000000000035 -1057.33743886 20 1.052034331583e+03 -6.528055887176e+03 2.386264095952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401903. IVT= 282568 IEndB= 282568 NGot= 4160749568 MDV= 3220183706 LenX= 3220183706 LenY= 3220096829 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= 43365 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= 4160748760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953134367. 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= 43365 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= 1.82D-14 1.00D-09 XBig12= 5.70D+02 1.30D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.29D+02 3.30D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 4.30D-01 4.51D-02. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.92D-04 1.08D-03. 86 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.28D-08 7.14D-06. 4 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 7.51D-13 7.54D-08. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 7.61D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 704 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.340 3.127 201.227 -6.521 4.025 194.393 542.305 10.954 418.185 -16.171 27.400 362.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4396.500S 2017-06-18T22:18:46.000+02:00 -18.82556 -18.75775 -18.72832 -14.07194 -9.98304 -9.97446 -9.97400 -9.96783 -9.91283 -9.91119 -9.90975 -9.90849 -9.90688 -9.90628 -9.90508 -9.90211 -9.89692 -9.89583 -9.89066 -9.89012 -9.89005 -9.88937 -9.88792 -9.88008 -1.00634 -0.94649 -0.92292 -0.83551 -0.78164 -0.75181 -0.71639 -0.70427 -0.70112 -0.69046 -0.67310 -0.65233 -0.63110 -0.61845 -0.60685 -0.58543 -0.58105 -0.55351 -0.53241 -0.51806 -0.51119 -0.50324 -0.49645 -0.47223 -0.44474 -0.44267 -0.42917 -0.41635 -0.41359 -0.40100 -0.38887 -0.38795 -0.38316 -0.38082 -0.37706 -0.37239 -0.36771 -0.36268 -0.36127 -0.35968 -0.35682 -0.35462 -0.35363 -0.34858 -0.34340 -0.33971 -0.33469 -0.32818 -0.32552 -0.31949 -0.31527 -0.30919 -0.30357 -0.29555 -0.29392 -0.28739 -0.28473 -0.28332 -0.27440 -0.24349 -0.21946 -0.20620 -0.20270 -0.19242 -0.17977 -0.07498 -0.06033 -0.02893 -0.02539 -0.00122 0.05093 0.06192 0.08036 0.08295 0.08491 0.08829 0.09786 0.09864 0.10617 0.11483 0.11668 0.12167 0.12480 0.12700 0.13293 0.13699 0.13799 0.15082 0.15262 0.15280 0.15621 0.15906 0.16171 0.16566 0.16734 0.17037 0.17193 0.17726 0.17743 0.17979 0.17991 0.18698 0.18723 0.19229 0.19906 0.20105 0.20979 0.21202 0.21776 0.22338 0.22866 0.23536 0.23755 0.24807 0.25364 0.25530 0.25995 0.26243 0.26374 0.26679 0.27208 0.27515 0.27773 0.28108 0.29391 0.29786 0.30104 0.30384 0.30739 0.31338 0.31457 0.32537 0.33308 0.34066 0.34357 0.34585 0.34797 0.35779 0.36155 0.37567 0.38617 0.38922 0.39179 0.39586 0.40090 0.40317 0.40959 0.41429 0.42450 0.43002 0.43407 0.43525 0.43997 0.44272 0.45623 0.45912 0.46379 0.47284 0.47697 0.49480 0.49751 0.50282 0.50512 0.51690 0.52868 0.53258 0.54325 0.54806 0.55298 0.57635 0.57956 0.58983 0.60644 0.60853 0.61804 0.62633 0.64060 0.65724 0.66205 0.70089 0.73029 0.73342 0.75278 0.76148 0.77580 0.79131 0.79708 0.80446 0.82181 0.82975 0.84332 0.85161 0.86226 0.89509 0.90357 0.91883 0.92303 0.93716 0.94220 0.95062 0.96419 0.98285 1.00003 1.01388 1.02401 1.03177 1.03655 1.04015 1.04680 1.05889 1.06101 1.07176 1.07552 1.07858 1.08399 1.10046 1.10298 1.11068 1.11467 1.12073 1.13095 1.13123 1.14101 1.14731 1.16118 1.16935 1.18672 1.19571 1.20762 1.22414 1.23694 1.25607 1.26911 1.28963 1.30425 1.32206 1.36588 1.40681 1.41666 1.43812 1.45991 1.48867 1.53006 1.68557 1.73570 1.81990 22.32281 22.43016 22.48091 22.56162 22.56948 22.58747 22.60354 22.60980 22.61329 22.63434 22.64912 22.64991 22.66062 22.67118 22.69408 22.70337 22.72526 22.74192 22.74615 22.83189 31.47945 41.48508 41.56856 41.60508 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 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 -0.369815 -0.263615 -0.217833 -0.326467 -0.216680 -0.560038 -0.554593 0.274321 0.169388 0.054695 -0.080542 0.286838 0.303970 0.374404 -0.602987 -0.625544 0.476775 -0.871008 -0.864219 -0.479588 -0.816127 -0.689918 -0.239553 -0.672021 0.231361 0.257796 0.256698 0.231819 0.260134 0.233604 0.231015 0.236919 0.233424 0.234885 0.234244 0.240025 0.225804 0.227694 0.270522 0.223249 0.224574 0.232788 0.401313 0.219701 0.222198 0.253855 0.218003 0.220998 0.216942 0.234857 0.235735 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.369815 -0.263615 -0.217833 0.074846 0.014681 -0.045544 -0.062641 0.274321 0.169388 0.054695 -0.080542 0.286838 0.303970 0.374404 -0.369383 -0.394529 0.476775 -0.165780 -0.164146 0.018628 -0.135517 0.005836 0.199448 0.015513 0.00000 -5.92262341e-01 -1.19376208e+00 5.12395057e-02 3.64340459e+02 3.12708866e+00 2.01226913e+02 -6.52054323e+00 4.02497265e+00 1.94392535e+02 -7.4245 -0.0008 0.0006 0.0008 1.6965 5.2161 17.1013 22.3743 25.9560 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 16.7996 22.3332 25.9450 34.0635 38.2816 51.5649 61.7339 76.1789 87.3052 96.5157 126.1521 146.7149 162.0272 169.3064 181.3842 197.9690 203.3949 211.0676 227.0261 232.3137 233.7340 246.4079 263.7828 275.5735 279.6681 321.5433 328.2784 342.4356 381.1497 388.9832 418.1494 436.6745 441.9368 482.3478 497.6516 518.6914 524.7736 542.1552 551.0305 565.0863 570.2530 588.0300 623.1373 630.4223 650.5888 724.8889 748.6167 759.1487 797.9340 818.0373 821.5412 857.6694 866.3605 889.9278 895.7606 897.6339 916.4291 929.8120 962.2569 1005.8071 1011.6499 1016.6055 1018.4268 1025.6560 1032.6842 1035.5244 1040.5154 1049.8477 1050.4842 1062.0066 1069.6896 1094.9163 1107.2029 1117.5271 1123.9141 1136.1391 1144.1910 1150.5317 1207.3704 1228.0042 1248.4996 1251.6113 1261.5060 1264.3822 1280.4405 1295.2524 1307.6293 1316.2400 1329.7528 1340.6761 1346.8704 1364.3770 1379.3291 1386.6895 1396.4989 1398.7598 1399.2678 1403.8889 1415.0154 1419.8236 1438.4235 1444.7459 1445.4945 1451.3438 1462.1303 1471.5718 1473.0752 1476.0244 1479.7136 1480.3737 1483.6844 1485.4710 1488.1100 1491.2645 1497.3566 1514.2936 1534.3045 1554.4887 1584.9109 1620.0527 2116.2290 2970.3535 2973.0403 2978.4209 2978.4844 2988.9119 2992.8594 3000.0459 3009.2415 3022.6865 3028.4503 3039.9550 3045.9394 3053.1031 3058.9009 3061.3138 3072.3080 3078.0953 3082.0090 3086.5259 3087.1640 3098.0058 3101.3373 3107.2696 3108.7994 3112.3897 3118.3017 2.5417 4.1216 1.0188 4.0384 3.6686 2.6924 3.9842 3.2570 2.8298 3.1110 4.8589 3.5352 4.8778 5.0691 2.6216 1.0986 1.3396 1.2639 1.6530 2.4279 1.1852 3.6187 6.1591 4.0217 2.5641 3.7370 2.8459 2.8919 3.8720 2.7916 2.7721 4.1960 4.8966 5.7053 3.7017 4.0157 3.0985 4.1185 4.6007 3.6761 3.9502 3.5372 3.6527 4.0507 3.5160 4.9214 2.0270 3.5867 1.8124 2.7686 1.0896 1.6299 1.3055 2.6518 1.3162 2.8631 2.7133 2.6441 3.4326 2.1990 3.9026 1.8415 1.8362 1.9619 2.8786 1.5868 1.5683 1.6783 2.2102 1.7318 3.2629 2.0220 1.2356 3.2578 2.0503 1.3879 1.2762 2.5617 1.4201 1.5476 1.1645 1.6097 1.3863 1.4239 1.9164 1.8597 5.8850 1.4067 1.3749 2.9849 3.1446 1.4680 1.2939 1.6775 1.2314 1.2496 1.2527 1.2697 2.4145 2.7412 1.0984 1.3674 1.5821 1.4036 1.0394 1.0594 1.0625 1.0972 1.0497 1.0557 1.0920 1.0590 1.0875 1.0781 1.3575 4.8500 3.5849 8.0222 6.3854 5.8520 1.1028 1.0380 1.0382 1.0555 1.0402 1.0642 1.0344 1.0363 1.0624 1.0778 1.0616 1.1086 1.0976 1.0956 1.0942 1.0966 1.0999 1.0976 1.0995 1.1006 1.0978 1.0988 1.0981 1.0907 1.1018 1.0916 1.1024 0.0004 0.0012 0.0004 0.0028 0.0032 0.0042 0.0089 0.0111 0.0127 0.0171 0.0456 0.0448 0.0754 0.0856 0.0508 0.0254 0.0327 0.0332 0.0502 0.0772 0.0381 0.1295 0.2525 0.1799 0.1182 0.2276 0.1807 0.1998 0.3314 0.2489 0.2856 0.4714 0.5635 0.7821 0.5401 0.6365 0.5027 0.7132 0.8230 0.6916 0.7568 0.7206 0.8357 0.9485 0.8768 1.5236 0.6693 1.2179 0.6799 1.0916 0.4333 0.7064 0.5773 1.2373 0.6223 1.3592 1.3426 1.3469 1.8727 1.3107 2.3533 1.1213 1.1221 1.2160 1.8087 1.0025 1.0004 1.0899 1.4370 1.1508 2.1997 1.4282 0.8925 2.3971 1.5259 1.0555 0.9844 1.9979 1.2197 1.3750 1.0694 1.4857 1.2998 1.3412 1.8512 1.8382 5.9288 1.4359 1.4324 3.1610 3.3610 1.6101 1.4504 1.9005 1.4149 1.4405 1.4451 1.4744 2.8484 3.2559 1.3391 1.6816 1.9477 1.7420 1.3092 1.3517 1.3585 1.4084 1.3542 1.3631 1.4163 1.3768 1.4189 1.4126 1.7932 6.5526 4.9722 11.4214 9.4503 9.0492 2.9099 5.3960 5.4068 5.5169 5.4368 5.6012 5.4591 5.4951 5.6680 5.8018 5.7367 6.0361 5.9995 6.0170 6.0323 6.0550 6.1168 6.1271 6.1531 6.1774 6.1644 6.2137 6.2229 6.2048 6.2740 6.2304 6.3159 2.0517 0.7600 0.5048 0.6519 0.0366 2.5410 2.3632 1.0356 0.2324 1.8205 0.4750 1.5484 1.1796 4.9249 5.6123 0.9168 0.1070 0.6181 0.2021 19.6122 0.6533 6.6852 5.9661 27.7494 0.1642 10.6038 10.6752 49.6698 49.3348 89.7830 1.3747 41.1503 18.2857 7.6928 1.3682 0.5064 0.2742 1.4579 5.7023 4.4987 2.7475 12.1204 57.4391 20.0267 117.2964 12.3399 119.5164 5.3783 6.8955 25.9244 5.6031 0.3653 20.7459 13.7984 1.4497 201.7570 8.6006 12.5017 0.4342 0.4604 7.7616 5.8078 13.6868 6.2221 110.0224 7.9549 1.9711 22.4034 4.9008 23.4979 12.8087 5.0777 61.8727 7.1767 26.4694 14.5012 5.6121 5.6965 1.0492 13.9789 0.5011 7.5445 3.5445 8.3469 69.4415 14.8268 0.6990 8.9840 1.1310 20.1223 23.7308 40.3665 23.3841 17.4093 8.3284 26.0146 41.6221 7.0021 1.4523 240.0770 5.5725 12.6358 4.8359 85.4757 13.0348 11.6797 26.3761 6.7790 15.7041 12.2567 16.4233 3.0738 28.3243 11.7497 54.1715 277.4854 160.3510 344.8482 8.0796 19.1962 186.7241 33.7634 46.8283 44.9511 27.7706 10.0638 35.3596 21.9828 10.9915 14.6160 15.7451 26.4615 16.2190 22.6582 24.8960 10.2704 13.5341 24.4846 16.9759 28.3222 30.9864 24.5777 17.9008 34.3148 34.0924 24.8101 6.8735 8 8 8 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 -0.01 0.00 0.04 0.00 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