Gaussian 09 GINC-KIMIK2073 CBGUSER 000232400 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:21,18,14,11,12,19,10,17,8,15,20,16,22,6,4,5,13,9,7,3,2,1/CRV:10.3,11.3,13.3,14.3,17.3,21.1/rA:50OO1CCCC3CCCCCCC3CC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s3;s1s3;s5s8;s4;s9s11;s7;s3;s6;s13s15;s7;s7;s17;s13;s16;s2s19s20;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29698.inp" -scrdir="/scratch/" chk=000232400.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232400 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 9 47 22 4 8 9 14 6 11 23 6 7 10 24 15 13 17 18 10 25 26 12 27 28 29 12 30 31 32 33 16 20 34 35 36 16 37 21 38 19 39 40 41 42 43 22 44 45 22 46 48 49 50 1.4364 0.9741 1.2126 1.5621 1.5368 1.5629 1.5326 1.5011 1.5398 1.1265 1.5226 1.5667 1.5472 1.1236 1.3387 1.5325 1.5519 1.541 1.5371 1.1061 1.1051 1.5471 1.1083 1.1089 1.1081 1.544 1.1006 1.1037 1.1068 1.1009 1.5182 1.34 1.0936 1.0959 1.0987 1.5101 1.0885 1.5326 1.1257 1.5258 1.1072 1.1103 1.0961 1.0959 1.0972 1.5174 1.1083 1.1086 1.4771 1.0916 1.096 1.0964 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 4 4 4 8 8 9 3 3 3 6 6 11 6 6 6 7 7 10 4 4 5 5 5 5 13 13 17 3 3 3 10 10 25 1 1 1 3 3 12 5 5 5 8 8 28 4 4 4 12 12 30 9 9 9 11 11 32 7 7 16 3 3 3 34 34 35 6 6 16 13 13 13 15 15 21 7 7 7 19 19 39 7 7 7 41 41 42 17 17 17 22 22 44 13 13 22 16 16 16 48 48 49 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 14 14 14 14 14 14 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 20 20 20 21 21 21 21 21 21 22 22 22 47 8 9 14 9 14 14 6 11 23 11 23 23 7 10 24 10 24 24 5 15 15 13 17 18 17 18 18 10 25 26 25 26 26 3 12 27 12 27 27 8 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 16 20 20 34 35 36 35 36 36 16 37 37 15 21 38 21 38 38 19 39 40 39 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 46 48 49 50 49 50 50 19 20 20 110.9032 106.8694 100.6499 112.8986 115.2083 111.0677 109.7723 111.4392 103.8984 108.0884 120.8224 105.4674 106.554 111.5053 113.8287 105.7196 110.9589 106.9202 107.4459 112.8447 123.3449 123.5071 106.2685 110.7817 111.8604 111.5354 109.1334 107.3054 109.7431 110.5662 110.8719 110.2447 109.6166 105.7327 113.9843 105.4123 106.8456 105.7499 112.2341 112.5229 114.8102 109.6524 108.6416 108.3776 109.235 105.7384 104.1235 111.9281 111.3752 111.9576 110.8621 106.6932 107.0226 109.3603 110.9748 111.5958 111.711 106.2086 113.4444 122.8326 123.6562 111.9011 111.5298 111.0887 107.7364 107.0871 107.256 124.0606 121.5689 114.3597 108.7878 114.0797 107.9092 110.1645 108.3062 107.4204 113.6709 109.9116 109.1477 109.7649 108.6246 105.3787 111.5954 111.4475 111.699 107.2784 106.7815 107.7848 110.1673 111.4371 110.7828 108.8829 110.0262 105.4317 123.5237 122.755 113.709 111.1797 111.5405 111.6237 107.2626 107.305 107.7025 121.7216 122.945 115.2974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 47 47 47 8 8 8 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 9 9 9 3 3 11 11 23 23 3 3 3 6 6 6 23 23 23 7 7 10 10 24 24 6 6 6 10 10 10 24 24 24 6 6 6 7 7 7 24 24 24 4 4 5 5 5 5 17 17 18 18 5 5 5 13 13 13 18 18 18 5 5 5 13 13 13 17 17 17 3 3 3 25 25 25 26 26 26 1 1 1 3 3 3 27 27 27 4 4 4 30 30 30 31 31 31 7 7 7 20 20 20 7 7 16 16 6 6 6 37 37 37 13 13 13 15 15 15 38 38 38 7 7 7 39 39 39 40 40 40 17 17 44 44 45 45 13 13 46 46 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 3 12 27 6 11 23 6 11 23 6 11 23 10 25 26 10 25 26 10 25 26 1 12 27 1 12 27 1 12 27 34 35 36 34 35 36 34 35 36 5 15 5 15 5 15 12 30 31 12 30 31 12 30 31 4 15 4 15 4 15 13 17 18 13 17 18 13 17 18 8 28 29 8 28 29 8 28 29 16 37 16 37 16 20 16 20 16 20 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 5 28 29 5 28 29 5 28 29 11 32 33 11 32 33 11 32 33 9 32 33 9 32 33 9 32 33 15 21 38 15 21 38 22 46 22 46 13 21 38 13 21 38 48 49 50 48 49 50 48 49 50 22 44 45 22 44 45 22 44 45 2 20 2 20 2 20 2 19 2 19 -45.7688 -161.2885 78.8023 -64.5536 163.8225 50.8932 174.7901 43.1663 -69.763 57.8482 -73.7757 173.295 61.0349 -60.7902 -177.7273 171.9016 50.0764 -66.8607 -62.5063 175.6686 58.7314 -148.6837 -33.3621 89.6799 96.8046 -147.8738 -24.8319 -29.4532 85.8684 -151.0896 -166.133 -45.365 74.2337 -46.1136 74.6544 -165.7469 82.4579 -156.7741 -37.1754 55.7112 -130.4225 178.0412 -8.0924 -61.3384 112.528 -36.6163 -157.7435 82.9104 -162.4974 76.3754 -42.9707 77.4146 -43.7126 -163.0587 -169.9181 16.227 -43.4548 142.6903 74.2413 -99.6135 -45.8486 -167.1636 73.1621 -173.8676 64.8173 -54.857 69.254 -52.061 -171.7353 42.151 -80.1189 164.7657 168.9 46.6301 -68.4853 -74.5446 163.1855 48.0701 -173.5235 5.2125 -0.3055 178.4305 66.31 -110.8149 -172.859 10.0161 -54.4739 128.4012 78.3221 -45.1469 -160.2563 -39.8342 -163.3033 81.5873 -159.3081 77.2228 -37.8865 72.7058 -167.3796 -46.7476 -169.9922 -50.0776 70.5544 -48.991 70.9235 -168.4444 -51.8973 71.0593 -174.1918 70.1198 -166.9236 -52.1747 -173.8872 -50.9307 63.8183 132.8128 11.7772 -105.0669 11.7588 -109.2767 133.8791 -111.0997 127.8647 11.0206 15.2363 134.8443 -106.4216 136.3438 -104.0482 14.6859 -104.6379 14.9702 133.7042 -50.3346 -173.7601 66.9626 126.7631 3.3375 -115.9398 3.2177 -178.1423 -173.6131 5.027 16.2628 141.9977 -100.7815 -162.5551 -36.8202 80.4006 -178.0717 -58.3962 62.143 59.251 178.9266 -60.5342 -58.5183 61.1572 -178.3036 56.067 -64.9042 178.0451 179.616 58.6448 -58.4059 -65.6458 173.383 56.3323 139.9769 -42.1447 -97.5352 80.3433 17.5518 -164.5697 -168.5531 13.5973 12.696 -165.1536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 16120 LenP2D= 51647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.53D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00189 0.00337 0.00344 0.00424 0.00539 0.00560 0.00589 0.00682 0.00731 0.01021 0.01064 0.01201 0.01553 0.01821 0.01979 0.02103 0.02176 0.02678 0.02783 0.02877 0.03204 0.03555 0.03580 0.04063 0.04192 0.04310 0.04359 0.04512 0.04624 0.04729 0.04848 0.04905 0.04977 0.05016 0.05137 0.05274 0.05359 0.05391 0.05409 0.05505 0.05530 0.05540 0.05600 0.05627 0.05682 0.05823 0.06018 0.06324 0.06466 0.06843 0.07006 0.07206 0.07299 0.07332 0.07747 0.07998 0.08174 0.08521 0.08662 0.09055 0.09235 0.10063 0.10879 0.11063 0.11924 0.12540 0.13688 0.14022 0.14642 0.15368 0.15903 0.15975 0.15984 0.15996 0.16000 0.16000 0.16005 0.16020 0.16083 0.16103 0.16253 0.16291 0.17319 0.18208 0.19355 0.20308 0.21030 0.21496 0.22069 0.23043 0.24890 0.24981 0.26159 0.26499 0.26869 0.26952 0.27537 0.27717 0.28039 0.28194 0.28336 0.28658 0.28934 0.29027 0.29225 0.29822 0.30036 0.30646 0.30984 0.31031 0.31214 0.31432 0.31774 0.32592 0.32725 0.32750 0.32811 0.32820 0.32886 0.32997 0.33030 0.33103 0.33153 0.33505 0.33539 0.33603 0.33809 0.33941 0.34036 0.34092 0.34133 0.34137 0.34169 0.34194 0.34422 0.34480 0.34751 0.35046 0.40496 0.52297 0.54694 0.55606 0.86357 RFO step: Lambda=-3.37893897D-07. 1 2 0.00088606 0.00000047 0.00000053 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 2.77535 1.87238 2.39881 2.95614 2.91994 2.95181 2.92662 2.86313 2.92762 2.11207 2.91245 2.99328 2.95644 2.10602 2.57050 2.90389 2.94405 2.94803 2.93258 2.09980 2.09757 2.94065 2.10696 2.08688 2.09129 2.95948 2.08684 2.08934 2.08656 2.08504 2.87944 2.59119 2.08818 2.08699 2.08420 2.89611 2.07553 2.92006 2.10423 2.91306 2.08982 2.09474 2.08712 2.08904 2.08613 2.88868 2.09701 2.08681 2.79284 2.07024 2.08866 2.08809 2.08777 1.90346 1.87739 1.73005 1.96477 2.01396 1.94383 1.92420 1.97574 1.81639 1.83153 2.11554 1.84255 1.86105 1.94807 1.96173 1.85268 1.96956 1.86753 1.85514 1.98604 2.14818 2.14521 1.85939 1.95803 1.93689 1.92783 1.90911 1.87288 1.93539 1.90411 1.94111 1.91428 1.89931 1.86837 2.02303 1.88785 1.91074 1.83067 1.88292 1.92675 1.98463 1.91553 1.90386 1.89134 1.90300 1.86147 1.80957 1.95620 1.93027 1.96309 1.93348 1.87226 1.85481 1.88807 1.93839 1.95309 1.95970 1.86955 1.99409 2.14114 2.14513 1.92883 1.94601 1.94716 1.89129 1.86469 1.88287 2.17844 2.08772 2.01530 1.87093 2.01509 1.88732 1.93164 1.88876 1.86650 1.99394 1.91424 1.88134 1.92338 1.88957 1.85562 1.92837 1.92368 1.96007 1.87132 1.88520 1.89245 1.93806 1.93468 1.94960 1.87823 1.89819 1.86199 2.16109 2.11431 2.00631 1.91704 1.94646 1.94430 1.87927 1.88310 1.89137 2.13000 2.12439 2.02752 -1.16284 3.07148 0.97121 -1.03835 2.91438 0.96216 -3.14014 0.81260 -1.13962 1.10953 -1.22091 3.11005 1.03322 -1.07695 -3.13394 2.94498 0.83480 -1.22218 -1.12746 3.04555 0.98857 -2.78784 -0.70745 1.34664 1.49704 -2.70575 -0.65167 -0.72363 1.35677 -2.87233 -3.02325 -0.91856 1.18799 -0.91298 1.19171 -2.98493 1.34605 -2.83245 -0.72590 0.92697 -2.30523 3.10305 -0.12915 -1.06693 1.98406 -0.60544 -2.72704 1.46778 -2.85362 1.30797 -0.78039 1.32531 -0.79629 -2.88465 -3.01409 0.21793 -0.78085 2.45117 1.24026 -1.81091 -0.75818 -2.86976 1.31851 -2.98722 1.18439 -0.91053 1.26158 -0.84999 -2.94491 0.79916 -1.32241 2.92719 3.02100 0.89943 -1.13415 -1.22046 2.94115 0.90757 -3.00600 0.06942 0.03682 3.11224 1.17647 -1.88654 -2.97594 0.24424 -0.91828 2.30190 1.30778 -0.86135 -2.87463 -0.76386 -2.93300 1.33691 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0.00013 -0.00020 -0.00005 -0.00011 -0.00008 0.00020 -0.00013 0.00016 0.00014 -0.00029 0.00005 0.00002 -0.00007 0.00013 -0.00002 -0.00011 0.00005 0.00041 -0.00030 -0.00004 -0.00015 0.00002 -0.00009 0.00057 -0.00026 -0.00022 -0.00010 0.00012 0.00021 -0.00009 -0.00016 -0.00024 0.00015 0.00005 0.00018 -0.00011 -0.00003 0.00002 -0.00009 0.00010 0.00027 -0.00022 0.00001 0.00002 0.00000 -0.00007 -0.00022 0.00020 -0.00013 0.00018 -0.00005 0.00003 -0.00016 0.00006 -0.00006 -0.00009 0.00024 0.00002 -0.00057 -0.00045 0.00018 0.00020 0.00031 0.00037 -0.00004 -0.00016 0.00022 0.00004 -0.00007 -0.00008 0.00004 0.00003 0.00005 -0.00007 -0.00002 0.00008 -0.00002 -0.00031 0.00000 0.00018 -0.00003 0.00018 0.00016 -0.00005 0.00017 0.00037 0.00016 0.00037 -0.00035 -0.00024 -0.00020 -0.00036 -0.00025 -0.00020 -0.00064 -0.00053 -0.00049 -0.00016 0.00015 -0.00004 -0.00012 0.00019 0.00000 0.00000 0.00031 0.00012 -0.00190 -0.00173 -0.00163 -0.00176 -0.00160 -0.00150 -0.00188 -0.00172 -0.00162 -0.00021 -0.00054 -0.00004 -0.00037 -0.00012 -0.00045 -0.00011 -0.00031 -0.00040 -0.00038 -0.00058 -0.00066 -0.00036 -0.00056 -0.00065 0.00040 0.00074 0.00038 0.00072 0.00029 0.00062 -0.00028 -0.00039 0.00005 -0.00046 -0.00058 -0.00014 -0.00029 -0.00040 0.00004 -0.00058 -0.00079 -0.00062 -0.00054 -0.00075 -0.00058 -0.00054 -0.00075 -0.00058 -0.00003 0.00060 -0.00038 0.00024 -0.00059 -0.00016 -0.00031 0.00011 -0.00043 0.00000 -0.00024 -0.00047 -0.00054 -0.00052 -0.00074 -0.00082 -0.00076 -0.00099 -0.00106 -0.00027 -0.00045 -0.00043 -0.00007 -0.00024 -0.00022 -0.00010 -0.00028 -0.00026 0.00049 0.00064 0.00056 0.00051 0.00066 0.00058 0.00024 0.00039 0.00031 -0.00012 -0.00011 -0.00045 -0.00023 -0.00022 -0.00056 -0.00034 -0.00033 -0.00067 0.00027 0.00078 0.00070 0.00078 0.00129 0.00121 0.00067 0.00118 0.00110 0.00093 0.00084 0.00107 0.00051 0.00042 0.00065 -0.00042 -0.00018 0.00003 0.00027 -0.00042 -0.00050 -0.00058 -0.00102 -0.00109 -0.00117 -0.00044 -0.00042 -0.00046 -0.00066 -0.00063 -0.00067 -0.00062 -0.00060 -0.00064 0.00110 0.00151 0.00122 0.00133 0.00175 0.00146 0.00144 0.00186 0.00157 -0.00102 -0.00139 -0.00179 -0.00216 -0.00109 -0.00146 0.00081 0.00118 0.00060 0.00096 2.77558 1.87241 2.39908 2.95645 2.91996 2.95166 2.92654 2.86284 2.92765 2.11219 2.91234 2.99320 2.95642 2.10606 2.57058 2.90396 2.94403 2.94824 2.93276 2.09980 2.09757 2.94075 2.10697 2.08686 2.09123 2.95962 2.08671 2.08946 2.08642 2.08508 2.87928 2.59130 2.08813 2.08686 2.08415 2.89603 2.07549 2.92012 2.10434 2.91343 2.08975 2.09482 2.08706 2.08901 2.08603 2.88859 2.09701 2.08661 2.79258 2.07020 2.08861 2.08804 2.08771 1.90340 1.87734 1.73006 1.96500 2.01399 1.94390 1.92394 1.97592 1.81631 1.83137 2.11564 1.84256 1.86094 1.94804 1.96197 1.85261 1.96941 1.86767 1.85499 1.98613 2.14808 2.14520 1.85956 1.95821 1.93651 1.92775 1.90946 1.87265 1.93559 1.90413 1.94123 1.91409 1.89926 1.86827 2.02295 1.88804 1.91061 1.83083 1.88306 1.92646 1.98468 1.91554 1.90379 1.89147 1.90297 1.86136 1.80963 1.95661 1.92996 1.96304 1.93334 1.87228 1.85471 1.88864 1.93813 1.95287 1.95961 1.86967 1.99431 2.14105 2.14498 1.92859 1.94616 1.94721 1.89147 1.86458 1.88284 2.17847 2.08763 2.01540 1.87121 2.01486 1.88733 1.93166 1.88876 1.86643 1.99372 1.91444 1.88121 1.92356 1.88952 1.85566 1.92821 1.92374 1.96001 1.87123 1.88544 1.89247 1.93749 1.93423 1.94978 1.87843 1.89850 1.86236 2.16104 2.11415 2.00652 1.91707 1.94639 1.94422 1.87931 1.88313 1.89142 2.12993 2.12437 2.02760 -1.16286 3.07117 0.97122 -1.03817 2.91435 0.96235 -3.13998 0.81255 -1.13946 1.10990 -1.22076 3.11042 1.03287 -1.07719 -3.13413 2.94461 0.83455 -1.22239 -1.12810 3.04502 0.98808 -2.78800 -0.70730 1.34659 1.49693 -2.70555 -0.65166 -0.72362 1.35708 -2.87221 -3.02515 -0.92029 1.18635 -0.91474 1.19011 -2.98643 1.34417 -2.83417 -0.72752 0.92676 -2.30577 3.10300 -0.12952 -1.06705 1.98361 -0.60555 -2.72735 1.46739 -2.85400 1.30739 -0.78106 1.32495 -0.79685 -2.88530 -3.01368 0.21867 -0.78047 2.45189 1.24054 -1.81028 -0.75846 -2.87015 1.31856 -2.98768 1.18381 -0.91067 1.26130 -0.85039 -2.94487 0.79858 -1.32320 2.92657 3.02046 0.89868 -1.13473 -1.22100 2.94040 0.90699 -3.00602 0.07002 0.03644 3.11248 1.17588 -1.88670 -2.97625 0.24435 -0.91871 2.30190 1.30754 -0.86182 -2.87517 -0.76439 -2.93375 1.33609 -2.84439 1.26944 -0.74391 1.34203 -2.87629 -0.76421 -2.89441 -0.82954 1.28254 -0.80269 1.26217 -2.90893 -0.95191 1.18322 -3.08034 1.15226 -2.99580 -0.97618 -3.09262 -0.95749 1.06213 2.52394 0.42390 -1.62346 0.35488 -1.74515 2.49067 -1.66923 2.51392 0.46656 0.15236 2.21030 -1.96977 2.26984 -1.95540 0.14772 -1.91826 0.13968 2.24280 -0.90898 -3.07020 1.12397 2.15341 -0.00782 -2.09684 0.08971 -3.11307 -2.96608 0.11432 0.28401 2.49534 -1.74799 -2.79446 -0.58313 1.45672 -3.14140 -1.05936 1.05635 1.01262 3.09467 -1.07281 -1.04095 1.04109 -3.12639 0.95397 -1.13249 3.07640 3.11845 1.03199 -1.04230 -1.14186 3.05486 0.98057 2.59357 -0.60172 -1.57010 1.51779 0.44140 -2.75389 -3.09725 0.09785 0.10211 -2.98597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000022 0.005299 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.324037e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 9 47 22 4 8 9 14 6 11 23 6 7 10 24 15 13 17 18 10 25 26 12 27 28 29 12 30 31 32 33 16 20 34 35 36 16 37 21 38 19 39 40 41 42 43 22 44 45 22 46 48 49 50 1.4686 0.9908 1.2694 1.5643 1.5452 1.562 1.5487 1.5151 1.5492 1.1177 1.5412 1.584 1.5645 1.1145 1.3602 1.5367 1.5579 1.56 1.5519 1.1112 1.11 1.5561 1.115 1.1043 1.1067 1.5661 1.1043 1.1056 1.1042 1.1034 1.5237 1.3712 1.105 1.1044 1.1029 1.5326 1.0983 1.5452 1.1135 1.5415 1.1059 1.1085 1.1045 1.1055 1.1039 1.5286 1.1097 1.1043 1.4779 1.0955 1.1053 1.105 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 4 4 4 8 8 9 3 3 3 6 6 11 6 6 6 7 7 10 4 4 5 5 5 5 13 13 17 3 3 3 10 10 25 1 1 1 3 3 12 5 5 5 8 8 28 4 4 4 12 12 30 9 9 9 11 11 32 7 7 16 3 3 3 34 34 35 6 6 16 13 13 13 15 15 21 7 7 7 19 19 39 7 7 7 41 41 42 17 17 17 22 22 44 13 13 22 16 16 16 48 48 49 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 14 14 14 14 14 14 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 20 20 20 21 21 21 21 21 21 22 22 22 47 8 9 14 9 14 14 6 11 23 11 23 23 7 10 24 10 24 24 5 15 15 13 17 18 17 18 18 10 25 26 25 26 26 3 12 27 12 27 27 8 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 16 20 20 34 35 36 35 36 36 16 37 37 15 21 38 21 38 38 19 39 40 39 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 46 48 49 50 49 50 50 19 20 20 109.0603 107.5664 99.1245 112.573 115.3916 111.3734 110.2486 113.2016 104.0712 104.9389 121.2113 105.5703 106.6303 111.616 112.3989 106.1506 112.8474 107.0018 106.2919 113.792 123.0818 122.9114 106.535 112.1868 110.9756 110.4567 109.3837 107.3081 110.8894 109.0976 111.2172 109.6804 108.8227 107.05 115.9112 108.1658 109.4774 104.8897 107.8831 110.3947 113.7109 109.7516 109.083 108.3659 109.0336 106.6546 103.6809 112.082 110.5962 112.4765 110.7804 107.2729 106.2727 108.1786 111.0614 111.9039 112.2827 107.1176 114.2532 122.678 122.907 110.5139 111.498 111.5641 108.363 106.8387 107.8806 124.8155 119.6173 115.468 107.1966 115.4559 108.1356 110.6746 108.2181 106.9425 114.2443 109.6781 107.7929 110.2017 108.2644 106.3194 110.4873 110.2189 112.3037 107.2187 108.0138 108.4294 111.0427 110.8491 111.7036 107.6148 108.7585 106.6842 123.8212 121.1411 114.9529 109.8381 111.5242 111.4001 107.6742 107.8936 108.3674 122.04 121.7186 116.1686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 47 47 47 8 8 8 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 9 9 9 3 3 11 11 23 23 3 3 3 6 6 6 23 23 23 7 7 10 10 24 24 6 6 6 10 10 10 24 24 24 6 6 6 7 7 7 24 24 24 4 4 5 5 5 5 17 17 18 18 5 5 5 13 13 13 18 18 18 5 5 5 13 13 13 17 17 17 3 3 3 25 25 25 26 26 26 1 1 1 3 3 3 27 27 27 4 4 4 30 30 30 31 31 31 7 7 7 20 20 20 7 7 16 16 6 6 6 37 37 37 13 13 13 15 15 15 38 38 38 7 7 7 39 39 39 40 40 40 17 17 44 44 45 45 13 13 46 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 3 12 27 6 11 23 6 11 23 6 11 23 10 25 26 10 25 26 10 25 26 1 12 27 1 12 27 1 12 27 34 35 36 34 35 36 34 35 36 5 15 5 15 5 15 12 30 31 12 30 31 12 30 31 4 15 4 15 4 15 13 17 18 13 17 18 13 17 18 8 28 29 8 28 29 8 28 29 16 37 16 37 16 20 16 20 16 20 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 5 28 29 5 28 29 5 28 29 11 32 33 11 32 33 11 32 33 9 32 33 9 32 33 9 32 33 15 21 38 15 21 38 22 46 22 46 13 21 38 13 21 38 48 49 50 48 49 50 48 49 50 22 44 45 22 44 45 22 44 45 2 20 2 20 2 20 2 19 2 -66.6255 175.9828 55.6464 -59.4933 166.9819 55.1279 -179.9168 46.5584 -65.2957 63.5716 -69.9532 178.1927 59.1994 -61.7047 -179.5613 168.7347 47.8307 -70.0259 -64.5987 174.4972 56.6407 -159.7315 -40.5337 77.1566 85.7742 -155.028 -37.3377 -41.4608 77.7371 -164.5726 -173.2192 -52.6294 68.0667 -52.3099 68.2799 -171.0239 77.123 -162.2872 -41.5911 53.1115 -132.0797 177.7914 -7.3998 -61.1306 113.6782 -34.6893 -156.2478 84.0979 -163.5003 74.9412 -44.7131 75.9345 -45.624 -165.2783 -172.6946 12.4866 -44.7394 140.4418 71.0614 -103.7574 -43.4408 -164.4249 75.5452 -171.1553 67.8605 -52.1693 72.2834 -48.7008 -168.7307 45.7883 -75.7687 167.7155 173.0905 51.5335 -64.9822 -69.9274 168.5156 51.9999 -172.2309 3.9777 2.1095 178.3181 67.4065 -108.0908 -170.5087 13.9939 -52.6134 131.8892 74.9304 -49.352 -164.7042 -43.7662 -168.0487 76.5991 -162.9278 72.7898 -42.5624 76.9083 -164.7735 -43.7614 -165.8337 -47.5154 73.4966 -45.9851 72.3332 -166.6547 -54.5684 67.7565 -176.5231 65.9907 -171.6844 -55.964 -177.2074 -54.8825 60.8379 144.6181 24.2943 -92.9913 20.3462 -99.9777 142.7367 -95.6206 144.0556 26.77 8.714 126.5961 -112.9 130.008 -112.1099 8.3941 -109.9463 7.9358 128.4398 -52.1337 -175.9579 64.3371 123.352 -0.4722 -120.1771 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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1.551853 3.971139 0.000000 3.693853 8.231456 2.454721 1.549229 4.014999 2.669890 5.248734 3.812766 2.497983 4.427204 0.000000 2.450203 9.452138 2.471976 2.449575 4.958701 3.884767 6.359170 3.860573 1.556126 4.932998 1.566089 0.000000 7.777634 3.657983 5.220653 4.283017 2.501158 2.803781 1.536670 5.094492 6.550699 3.918713 5.307659 6.656428 0.000000 2.913051 8.757266 1.548700 2.589501 3.674231 3.131379 4.741642 2.555435 2.552039 3.078840 3.042794 3.111919 5.550489 0.000000 6.050454 5.832575 3.717777 2.528966 2.550238 1.360250 2.896578 4.318187 4.827133 3.770550 3.070082 4.543818 2.459939 3.943031 0.000000 7.483358 4.942849 5.050171 3.967027 3.073201 2.565035 2.570357 5.370243 6.282759 4.439998 4.596813 6.075608 1.523734 5.158609 1.532553 0.000000 7.960316 3.669514 5.503343 5.161754 2.607654 3.952705 1.557925 4.669786 6.922586 3.212319 6.578163 7.564660 2.542026 5.912022 4.392234 3.922890 0.000000 7.147154 5.520010 4.732411 4.534066 2.590715 3.236955 1.560033 4.439892 6.283157 3.030864 5.666700 6.718220 2.527117 4.498213 3.351080 2.965996 2.511370 0.000000 8.633048 2.450893 6.211838 5.638371 3.291466 4.527643 2.603024 5.358160 7.462263 4.131621 7.028820 8.039741 2.927037 6.909294 4.930420 4.429908 1.541523 3.904554 0.000000 8.857964 2.401714 6.320582 5.283546 3.488150 3.911425 2.552810 6.070165 7.559099 4.915182 6.293053 7.649434 1.371198 6.819486 3.567903 2.544038 2.855553 3.684637 2.552164 0.000000 8.545341 5.130253 6.237739 4.947359 4.435013 3.750412 3.969477 6.695189 7.282471 5.886306 5.251275 6.810362 2.594904 6.412185 2.531533 1.545231 5.134475 4.439946 5.316371 2.942992 0.000000 9.363808 1.269395 6.866494 5.987727 3.903587 4.741160 3.026324 6.299807 8.084972 5.111357 7.180752 8.392184 2.514023 7.520725 4.741312 3.920117 2.530845 4.302638 1.528622 1.477908 4.405543 0.000000 4.017280 6.822317 2.144224 1.117661 2.760439 2.110398 4.247887 2.625633 2.561885 3.207378 2.154153 2.772288 4.532696 3.505100 3.159905 4.466551 5.230484 5.130207 5.424906 5.303188 5.325454 5.810615 0.000000 5.889161 4.633311 3.489172 2.857985 1.114459 2.138425 2.187083 2.894061 4.635942 2.160524 4.318505 5.197764 2.803508 4.462996 3.121045 3.598277 2.725485 3.520671 2.864498 3.392716 4.733118 3.522963 2.601464 0.000000 3.715398 7.257712 2.178470 2.740544 2.907890 3.350855 4.393761 1.111167 2.784457 2.191890 4.038333 4.013309 5.348601 3.509059 4.706620 5.754885 4.866870 5.128224 5.242551 6.129128 6.960701 6.201116 2.376741 2.752375 0.000000 3.286437 8.315614 2.204774 3.497541 3.550905 4.013882 4.795426 1.109987 2.985206 2.179871 4.638143 4.408863 6.014670 2.795711 5.302670 6.315158 5.294243 4.997894 6.085941 7.010500 7.696021 7.159632 3.656505 3.877994 1.786066 0.000000 2.119446 8.988821 2.180065 2.723241 4.543616 4.122925 6.117699 2.703434 1.114958 4.128432 3.056316 2.207694 6.741149 3.487845 5.250222 6.656813 6.948430 6.710562 7.288360 7.599467 7.611796 7.963804 2.417762 4.493904 2.401916 3.099286 0.000000 4.970923 6.880158 2.836057 3.434741 2.198836 2.959379 2.799962 2.169734 4.336270 1.104330 4.737324 5.242051 4.157418 2.762877 3.935624 4.510063 3.503591 2.589541 4.712896 5.302315 6.031306 5.632207 3.968680 3.076945 3.087777 2.456357 4.728258 0.000000 5.553116 6.110076 3.501892 3.925732 2.191894 3.514896 2.896824 2.180161 4.782723 1.106663 5.439573 5.872677 4.305025 4.085593 4.662450 5.122641 2.904025 3.417094 3.740496 5.093062 6.551971 4.972675 3.965590 2.423498 2.488790 2.506797 4.759757 1.773350 0.000000 4.578915 8.092146 3.419020 2.214932 4.479958 3.097900 5.635997 4.622927 3.333147 5.153416 1.104309 2.234835 5.424124 4.130222 3.236004 4.665088 6.940025 6.233720 7.185427 6.232610 5.015025 7.152098 2.424656 4.592666 4.654851 5.530550 3.634812 5.578598 6.104017 0.000000 4.118688 8.550328 2.902767 2.197189 4.318947 2.874104 5.327267 4.332430 3.175939 4.744391 1.105630 2.214428 5.326889 2.913319 2.919429 4.374833 6.777568 5.473384 7.391656 6.423693 5.007262 7.462910 3.075818 4.843282 4.780658 5.082194 3.951490 4.815352 5.825490 1.779600 0.000000 2.437559 10.325401 3.037636 3.263480 5.689086 4.566865 6.998646 4.506965 2.170897 5.554864 2.227549 1.104160 7.319013 3.158044 5.088062 6.598638 8.271978 7.140932 8.880870 8.401445 7.328458 9.227619 3.788547 6.075152 4.838227 4.888575 3.034470 5.670505 6.537921 2.939140 2.374553 0.000000 2.994662 9.849006 3.369641 3.167150 5.674006 4.620844 7.116480 4.586327 2.207480 5.731263 2.231688 1.103356 7.311449 4.189250 5.242872 6.760368 8.260455 7.628372 8.567891 8.179613 7.342117 8.871392 3.147948 5.729912 4.499962 5.141666 2.389987 6.168667 6.594256 2.411272 3.011967 1.775873 0.000000 2.810875 9.450515 2.195215 3.544019 4.343966 4.087963 5.359819 2.750623 2.945515 3.380661 4.040182 3.803099 6.356366 1.105019 4.971286 6.095766 6.355229 4.984803 7.433305 7.620744 7.418554 8.203519 4.322586 5.113743 3.754232 2.530461 3.822142 2.922333 4.210720 5.137095 3.952317 3.725871 4.826706 0.000000 4.011241 8.152111 2.207200 2.804105 3.226178 2.768431 3.988570 2.892229 3.506101 2.818459 3.431219 3.919861 4.797545 1.104387 3.389610 4.389729 5.230705 3.521646 6.354944 6.125414 5.724337 6.895587 3.803790 4.196181 3.907398 3.247797 4.350851 2.253870 3.844930 4.429989 3.113871 4.011039 4.998179 1.791552 0.000000 2.883808 9.458738 2.206912 2.925317 4.492660 3.625968 5.525725 3.517731 2.678566 4.115821 2.781680 2.732894 6.124582 1.102910 4.178765 5.478917 6.813999 5.242121 7.771309 7.402280 6.562121 8.241206 3.900488 5.255943 4.351564 3.775032 3.759740 3.813132 5.153886 3.859708 2.401730 2.446876 3.824675 1.773009 1.784388 0.000000 6.045343 6.690448 4.012818 2.749182 3.544788 2.129148 3.991227 4.925027 4.858582 4.636506 2.682886 4.228725 3.441558 4.144503 1.098324 2.236659 5.489340 4.313507 5.973151 4.430497 2.680085 5.677667 3.437986 4.048711 5.302586 5.887259 5.367342 4.760280 5.600721 2.679002 2.328028 4.660199 4.863266 5.233761 3.733290 4.088452 0.000000 7.743198 5.605419 5.367029 4.515594 3.568166 3.137218 2.838365 5.714338 6.683911 4.693330 5.085338 6.506394 2.148934 5.154481 2.157698 1.113510 4.187059 2.613386 4.980381 3.241817 2.151852 4.565755 5.193204 4.312805 6.274198 6.541952 7.194700 4.496191 5.392740 5.308481 4.657137 6.878548 7.303227 6.014414 4.234638 5.443791 2.720677 0.000000 7.595503 4.553363 5.293509 5.255120 2.763853 4.263354 2.193267 4.221730 6.690375 2.793311 6.750843 7.539670 3.489791 5.706088 4.962065 4.747925 1.105884 2.849243 2.185557 3.920782 6.068018 3.490737 5.300035 2.892979 4.433962 4.659548 6.680720 3.078874 2.172197 7.234330 7.005344 8.228252 8.255497 5.973497 5.120893 6.704694 6.049614 4.952209 0.000000 8.837866 3.785818 6.377064 6.055821 3.532093 4.747017 2.170555 5.598916 7.852710 4.077841 7.407394 8.453326 2.899229 6.590604 4.972100 4.222275 1.108490 2.567077 2.162429 3.099117 5.356062 2.800195 6.228712 3.787787 5.897331 6.147348 7.957554 4.131197 3.776351 7.779152 7.483959 9.092509 9.200231 6.997520 5.788012 7.465703 6.048370 4.266439 1.772186 0.000000 7.101772 6.075627 4.840288 4.973914 2.980418 3.877594 2.204455 4.299862 6.397282 2.859683 6.198071 7.052730 3.480628 4.535879 4.259837 4.046755 2.636800 1.104458 4.165155 4.528781 5.536527 4.876310 5.538220 3.876069 5.051148 4.632825 6.807881 2.220880 3.020901 6.880172 6.054470 7.442736 7.993931 4.781565 3.622319 5.403703 5.214029 3.695809 2.549323 2.646619 0.000000 8.204871 5.402707 5.792238 5.480996 3.538358 4.092396 2.201777 5.541236 7.331533 4.113293 6.518129 7.666924 2.675623 5.487754 3.905024 3.096730 2.852852 1.105472 4.154140 3.627345 4.365737 4.296468 6.073464 4.360249 6.198427 6.094089 7.771501 3.668763 4.401135 7.001497 6.237264 8.059894 8.568612 5.981631 4.457670 6.147271 4.806217 2.526212 3.390373 2.484152 1.778974 0.000000 6.552154 6.310435 4.232920 4.055829 2.744232 2.873350 2.227003 4.283550 5.745674 3.130587 4.983165 6.036350 2.915196 3.755623 2.862991 2.783799 3.489612 1.103931 4.790595 4.234329 4.258795 5.081294 4.846109 3.811426 5.094740 4.848346 6.324995 2.538552 3.812958 5.619251 4.632406 6.339683 7.002095 4.328222 2.701133 4.360717 3.660299 2.271559 3.775550 3.655390 1.786780 1.792298 0.000000 8.013638 2.951535 5.701622 5.113038 3.030447 4.232807 2.912687 4.811888 6.806202 3.831769 6.517853 7.420520 3.281505 6.613404 4.837234 4.652754 2.196666 4.369544 1.109688 3.011106 5.527989 2.143535 4.714051 2.274496 4.500445 5.585022 6.503068 4.630464 3.443301 6.633284 7.028814 8.334209 7.852915 7.147173 6.222880 7.469344 5.827401 5.355511 2.533699 3.094227 4.614187 4.835470 5.109129 0.000000 9.462453 2.599376 7.114186 6.650399 4.276684 5.591538 3.561631 6.115619 8.346581 4.895643 8.075423 9.020601 3.952724 7.811557 6.026753 5.472589 2.203356 4.688374 1.104290 3.442103 6.313287 2.154488 6.388132 3.825305 5.950598 6.729470 8.112951 5.446791 4.301853 8.244939 8.460840 9.870659 9.532913 8.244479 7.265394 8.723835 7.074741 5.954802 2.548701 2.496666 4.777516 4.839357 5.662098 1.776088 0.000000 9.541582 2.611013 7.047072 5.859214 4.395795 4.536714 3.554634 6.954167 8.199711 5.888423 6.669660 8.107641 2.152686 7.534527 3.930648 2.789368 3.940640 4.551103 3.520768 1.095524 2.568612 2.179560 5.871259 4.274961 6.985201 7.939539 8.249234 6.263877 6.139090 6.454051 6.753776 8.845622 8.569489 8.409100 6.846825 8.003527 4.591073 3.512581 5.013572 4.084829 5.477056 4.368413 4.972378 3.918698 4.311292 0.000000 0.990821 10.545658 2.816309 4.175907 5.633396 5.381215 7.054879 3.197740 2.022144 4.652756 4.435613 3.318454 7.983201 3.205559 6.501019 7.859011 7.847138 7.192308 8.536498 9.040040 9.022423 9.410549 4.359069 5.913976 3.472589 2.787874 2.356644 4.812933 5.226625 5.331903 4.898411 3.414243 3.824575 2.831985 4.252169 3.451360 6.641874 8.105729 7.354191 8.726583 7.005599 8.276548 6.705930 7.908635 9.282182 9.805754 0.000000 8.522678 6.232567 6.393075 5.114036 5.060502 4.103591 4.751421 7.077504 7.328770 6.411391 5.106958 6.662229 3.530786 6.414302 2.760061 2.183703 6.048001 5.000761 6.345894 4.035103 1.105271 5.500265 5.619982 5.462379 7.415998 8.053120 7.768945 6.462552 7.195970 4.840107 4.685818 7.047564 7.192947 7.451158 5.762982 6.380599 2.483176 2.476715 6.918552 6.267717 6.089775 4.947737 4.591882 6.512460 7.364478 3.658918 9.095122 0.000000 9.551902 4.900142 7.183496 5.955695 5.115077 4.661663 4.339055 7.521757 8.304505 6.558439 6.337222 7.891325 2.890167 7.296549 3.502261 2.204902 5.295208 4.712517 5.429617 2.922176 1.104970 4.337560 6.316647 5.401881 7.800475 8.492756 8.624842 6.648207 7.118619 6.119175 6.063968 8.396663 8.440130 8.256583 6.519472 7.494624 3.742061 2.502413 6.313209 5.308596 5.802418 4.381346 4.687535 5.824684 6.320437 2.328138 9.988433 1.784421 0.000000 8.576126 4.831320 6.319075 4.892099 4.539968 3.851236 4.295333 6.748358 7.224127 6.065703 5.175028 6.712749 2.887277 6.739249 2.810793 2.203210 5.342005 5.079368 5.233470 2.913144 1.104798 4.240723 5.051935 4.585460 6.839941 7.810224 7.411909 6.398050 6.685341 4.748569 5.132877 7.347858 7.096479 7.774185 6.187635 6.897555 2.906330 3.090235 6.272006 5.708336 6.137232 5.126687 4.975998 5.281027 6.226550 2.392905 9.061735 1.786776 1.791895 0.000000 0.5585484 0.1727339 0.1550712 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 16048 LenP2D= 51311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.83D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.587651143622 -927.769993634235 -0.182342490613 -927.999949864941 -0.229956230706 -925.536926559182 2.463023305759 -927.790535669716 -2.253609110534 -928.071290039057 -0.280754369341 -928.084750302979 -0.013460263922 -928.085271960999 -0.000521658019 -928.085451281231 -0.000179320232 -928.085454090505 -0.000002809275 -928.085569335897 -0.000115245391 -928.085577575897 -0.000008240000 -928.085575270098 0.000002305799 -928.085578036305 -0.000002766207 -928.085578093026 -0.000000056721 -928.085578096006 -0.000000002980 -928.085578096232 -0.000000000226 -928.085578096231 0.000000000000 -928.085578096274 -0.000000000042 -928.085578096 19 9.241778491734e+02 -6.070201878026e+03 2.262244971245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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. 1.15239954e+00 -3.46678763e-01 -6.30959415e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022742917 0.002406625 -0.009380742 -0.076125346 0.006497524 0.029212915 0.000843186 -0.002944256 0.016542044 0.003085003 0.002457841 0.002713851 -0.006549968 -0.001894368 0.004922248 0.009898387 -0.010205761 0.009289025 -0.007204225 -0.002536807 0.002773417 0.003362203 -0.002246238 0.000925232 -0.002512839 0.003385885 0.000412661 -0.000107693 -0.009939093 -0.004184487 -0.005162723 0.006474488 0.000743209 0.004428899 0.005761002 0.004950940 0.022811253 -0.002167322 -0.015247725 -0.000084096 0.009897570 -0.002505604 -0.006378628 0.010657423 -0.008222982 -0.007392623 0.002577379 -0.009140531 0.001551486 -0.004756006 -0.005077137 0.005828413 0.002237004 -0.004302230 -0.000456865 -0.011181257 0.004774150 -0.022631597 0.002354383 0.012343952 -0.002951753 0.002940284 -0.000120664 0.063760097 -0.007061115 -0.022134922 0.004168170 -0.002384469 -0.006101220 0.002124978 -0.000701366 -0.004813012 -0.000097759 0.002430615 0.002700918 0.000619698 -0.003128477 -0.002411869 -0.007920813 0.000485701 0.004056009 0.000530339 0.000633341 0.003309840 0.001780451 0.000754285 0.000082303 -0.001517312 0.002246388 0.001436968 -0.000595114 -0.000690112 -0.002214605 -0.000913924 -0.003468189 0.000685249 -0.000155663 0.000133232 0.002743546 0.002609250 -0.007060367 -0.003126843 -0.004478093 0.000070036 -0.001991017 0.001980087 0.001932468 -0.000975693 0.005368126 0.003770755 0.001870251 -0.000734735 0.000634666 0.006395912 -0.000526987 0.001348970 -0.001135524 0.000284592 0.001976263 0.000758237 -0.000283666 -0.005560369 -0.001056626 -0.005717892 0.001253915 -0.001693592 0.003499643 0.003189778 -0.001821306 0.001694668 0.002102848 -0.000082800 -0.001042656 0.003565286 -0.000470800 -0.000098976 0.003467945 -0.000656256 -0.000690884 -0.013672339 -0.004902300 0.004213279 0.003705407 -0.002846192 -0.005069595 0.001063147 -0.002363819 0.000217302 -0.000814545 0.005337623 0.076125346 0.010325867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.100325423890 -928.100322412661 0.000003011229 -928.100321526146 0.000000886515 -928.100621885279 -0.000300359133 -928.100625852937 -0.000003967658 -928.100621159244 0.000004693693 -928.100627293562 -0.000006134318 -928.100627458437 -0.000000164875 -928.100627460504 -0.000000002067 -928.100627460982 -0.000000000478 -928.100627461008 -0.000000000026 -928.100627461081 -0.000000000073 -928.100627461 12 9.232218242862e+02 -6.025591464936e+03 2.240538534001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760165 -18.738070 -9.974260 -9.948561 -9.930336 -9.930230 -9.920666 -9.919243 -9.911736 -9.911668 -9.907617 -9.903424 -9.902987 -9.902830 -9.900810 -9.900097 -9.900069 -9.895687 -9.893798 -9.892173 -9.891872 -9.881483 -0.929991 -0.927514 -0.802384 -0.779937 -0.736123 -0.728128 -0.702545 -0.685761 -0.669641 -0.657664 -0.629749 -0.617590 -0.607522 -0.599786 -0.576510 -0.550677 -0.533887 -0.516613 -0.503869 -0.487791 -0.469356 -0.458795 -0.448858 -0.439192 -0.424718 -0.417894 -0.415714 -0.405945 -0.404118 -0.391765 -0.387287 -0.385356 -0.372759 -0.365181 -0.361070 -0.351880 -0.346163 -0.342957 -0.338524 -0.335612 -0.330516 -0.329314 -0.325250 -0.324168 -0.320663 -0.314175 -0.312261 -0.300490 -0.300256 -0.290492 -0.287412 -0.279858 -0.277559 -0.273475 -0.262603 -0.259934 -0.227161 -0.219643 -0.207467 -0.185432 -0.082778 -0.022765 0.019459 0.030021 0.065398 0.072558 0.075624 0.079309 0.086744 0.093308 0.095596 0.099262 0.106175 0.108334 0.113265 0.118631 0.119298 0.127481 0.128991 0.136538 0.138411 0.141546 0.145846 0.149091 0.150875 0.153803 0.155288 0.159726 0.165650 0.169505 0.171330 0.176305 0.180777 0.184989 0.188945 0.192227 0.201676 0.202637 0.204780 0.209698 0.212076 0.220433 0.221997 0.225117 0.236769 0.240118 0.243698 0.247938 0.254049 0.258369 0.264565 0.267977 0.277270 0.282969 0.287748 0.294680 0.298991 0.310483 0.315455 0.321105 0.324046 0.335338 0.339250 0.347059 0.350279 0.356631 0.359820 0.362770 0.369873 0.371877 0.377486 0.382928 0.385499 0.395951 0.399142 0.410635 0.411958 0.416213 0.431124 0.436985 0.446889 0.446954 0.449775 0.454820 0.470325 0.477163 0.482032 0.485581 0.496378 0.506761 0.515705 0.519752 0.527303 0.538531 0.544477 0.546944 0.560484 0.568842 0.573158 0.582366 0.588900 0.595541 0.612999 0.623111 0.627254 0.641639 0.652548 0.670277 0.674014 0.690782 0.728119 0.732928 0.749196 0.762410 0.788877 0.796323 0.815479 0.833140 0.846473 0.851306 0.870119 0.882705 0.891328 0.904775 0.906655 0.934439 0.943731 0.953996 0.970833 0.978371 0.987480 0.999003 1.003845 1.014943 1.024388 1.039490 1.047254 1.064476 1.068698 1.085203 1.090700 1.100239 1.106394 1.116162 1.117161 1.122558 1.135065 1.142139 1.151394 1.172356 1.177061 1.191408 1.193981 1.234528 1.241648 1.246274 1.257816 1.286302 1.302387 1.340359 1.353873 1.369106 1.401232 1.406261 1.446459 1.471692 1.477758 1.527529 1.567212 1.629498 1.708773 1.802813 22.373603 22.457104 22.543575 22.577121 22.595106 22.602698 22.605140 22.616611 22.634798 22.639579 22.671495 22.681415 22.688721 22.695057 22.702377 22.722181 22.741201 22.744251 22.774564 22.786979 41.554792 41.570148 29.117828 29.117258 15.956296 15.959619 15.957633 15.955171 15.956908 15.957311 15.957791 15.954330 15.955838 15.956748 15.957257 15.956575 15.954152 15.952499 15.955415 15.957476 15.955566 15.957110 15.956517 15.955831 2.621253 2.526038 1.336567 1.373239 1.388161 1.442298 1.440107 1.499306 1.520861 1.432253 1.509252 1.410381 1.368022 1.551534 1.400944 1.398227 1.412935 1.466107 1.414581 1.508367 1.172875 1.270949 1.147037 1.023199 1.095521 1.243548 1.047521 1.023957 1.153172 1.184657 1.148103 1.224989 1.273654 1.260241 1.102907 1.254331 1.346459 1.441393 1.177272 1.283549 1.275663 1.180157 1.276913 1.513737 1.261910 1.463689 1.342241 1.391721 1.356826 1.369091 1.325701 1.373283 1.275179 1.512530 1.726145 1.536584 1.538234 1.765664 1.547770 2.320977 1.845019 1.411286 1.650142 1.403306 1.130042 1.233083 1.135863 1.119591 1.066749 1.161938 1.205906 1.128352 1.204006 1.305394 1.184433 1.324980 1.270965 1.099569 1.218210 1.352989 1.243783 1.222959 1.244297 1.458454 1.189318 1.127302 1.317587 1.202675 1.197397 1.192362 1.315985 1.312299 1.277659 1.435388 1.449409 1.478257 1.312044 1.481160 1.340444 1.406985 1.437910 1.487278 1.343423 1.365614 1.503634 1.526990 1.406087 1.314475 1.450686 1.579978 1.677921 1.498972 1.586331 1.535948 1.584747 1.546132 1.697379 1.437904 1.609580 1.579089 1.692753 1.701988 1.686554 1.635488 1.629388 2.232590 1.937813 1.877432 1.710682 2.063140 2.035207 2.015354 2.047109 1.970588 2.291313 2.113730 2.005332 2.338836 1.985874 2.265238 2.112182 2.196827 2.115317 2.331215 2.176615 2.227395 2.020573 2.034561 1.787133 2.007916 2.337054 2.364971 2.049530 2.029715 2.215649 2.300973 2.258644 2.471204 2.257181 2.178640 2.166475 2.014707 1.707544 2.163829 2.053722 2.040850 2.162121 2.121852 2.294897 2.244595 2.200519 2.086162 1.942662 2.132287 2.484280 2.399931 2.480098 2.478536 2.800120 2.476412 2.632413 2.694072 2.737609 2.698430 3.122298 2.946180 3.056460 3.041390 2.960336 2.991569 2.941264 2.769859 2.861678 3.000282 2.991775 2.919740 2.889713 3.034251 2.724924 2.892545 2.816667 2.826069 2.733085 2.727897 2.689536 2.814365 2.676238 2.832956 2.740728 2.803915 2.727470 2.745470 2.788116 2.695818 2.785218 2.843235 2.802301 2.752424 2.812201 3.042437 2.976966 2.806320 2.909222 2.844497 2.978359 3.287824 3.030545 3.081249 3.229557 3.368009 5.151726 4.936229 57.416182 57.417512 57.413853 57.403849 57.407372 57.409148 57.409356 57.401256 57.399342 57.400525 57.395679 57.392101 57.390775 57.379836 57.391649 57.393365 57.389964 57.399952 57.403827 57.398084 105.845188 105.843039 9.232218242862D+02 PT9069.700S 2017-12-20T06:55:47.000+01:00 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439030 -0.185387 0.387846 -0.297765 -0.242827 0.405202 0.265865 -0.567944 -0.195616 -0.482608 -0.525804 -0.449829 0.495642 -0.839745 -0.456507 -0.264561 -0.531553 -0.858892 -0.563221 -0.594415 -0.768042 0.144877 0.216965 0.241829 0.215336 0.208191 0.230241 0.238308 0.210305 0.218707 0.217042 0.239513 0.221088 0.209348 0.242218 0.261420 0.242828 0.236870 0.216565 0.231219 0.228671 0.237059 0.242045 0.228253 0.242068 0.272651 0.332218 0.222708 0.231849 0.228799 0.00000 -9.93023 -9.92067 -9.91924 -9.91174 -9.91167 -9.90762 -9.90342 -9.90299 -9.90283 -9.90081 -9.90010 -9.90007 -9.89569 -9.89380 -9.89217 -9.89187 -9.88148 -0.92999 -0.92751 -0.80238 -0.77994 -0.73612 -0.72813 -0.70254 -0.68576 -0.66964 -0.65766 -0.62975 -0.61759 -0.60752 -0.59979 -0.57651 -0.55068 -0.53389 -0.51661 -0.50387 -0.48779 -0.46936 -0.45879 -0.44886 -0.43919 -0.42472 -0.41789 -0.41571 -0.40595 -0.40412 -0.39177 -0.38729 -0.38536 -0.37276 -0.36518 -0.36107 -0.35188 -0.34616 -0.34296 -0.33852 -0.33561 -0.33052 -0.32931 -0.32525 -0.32417 -0.32066 -0.31417 -0.31226 -0.30049 -0.30026 -0.29049 -0.28741 -0.27986 -0.27756 -0.27348 -0.26260 -0.25993 -0.22716 -0.21964 -0.20747 -0.18543 -0.08278 -0.02276 0.01946 0.03002 0.06540 0.07256 0.07562 0.07931 0.08674 0.09331 0.09560 0.09926 0.10618 0.10833 0.11327 0.11863 0.11930 0.12748 0.12899 0.13654 0.13841 0.14155 0.14585 0.14909 0.15087 0.15380 0.15529 0.15973 0.16565 0.16951 0.17133 0.17630 0.18078 0.18499 0.18894 0.19223 0.20168 0.20264 0.20478 0.20970 0.21208 0.22043 0.22200 0.22512 0.23677 0.24012 0.24370 0.24794 0.25405 0.25837 0.26456 0.26798 0.27727 0.28297 0.28775 0.29468 0.29899 0.31048 0.31546 0.32111 0.32405 0.33534 0.33925 0.34706 0.35028 0.35663 0.35982 0.36277 0.36987 0.37188 0.37749 0.38293 0.38550 0.39595 0.39914 0.41064 0.41196 0.41621 0.43112 0.43699 0.44689 0.44695 0.44978 0.45482 0.47032 0.47716 0.48203 0.48558 0.49638 0.50676 0.51570 0.51975 0.52730 0.53853 0.54448 0.54694 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13236 0.85940 0.94692 0.91864 1.11161 1.02135 1.30119 0.40399 0.24356 0.50082 1.13255 0.85914 0.97658 0.86725 1.02327 1.33857 0.99927 0.26225 0.45049 0.32326 1.17438 0.81390 0.72225 0.49809 0.85664 0.85672 0.85758 -0.03969 -0.03705 -0.08931 1.17431 0.81389 0.71602 0.65190 0.87150 0.86653 0.89172 0.04383 0.09961 0.16960 1.17434 0.81387 0.71708 0.65047 0.85125 0.86306 0.89578 0.01509 0.07920 0.17093 1.17442 0.81375 0.74857 0.42518 0.88140 0.90568 0.77626 -0.10566 -0.15539 0.14091 1.17436 0.81380 0.71724 0.59319 0.85982 0.85991 0.85467 0.01108 -0.09119 -0.04306 1.17430 0.81410 0.71960 0.67008 0.86584 0.88580 0.90360 0.13015 0.15013 0.21940 1.17450 0.81394 0.73665 0.60527 0.76325 0.87811 0.88235 0.05039 0.13377 0.15265 1.17428 0.81410 0.71926 0.66095 0.86085 0.88420 0.91412 0.09603 0.17374 0.18924 1.17428 0.81418 0.71965 0.64705 0.84514 0.88904 0.92488 0.09710 0.15972 0.23085 1.17429 0.81418 0.72259 0.62830 0.88390 0.84306 0.93194 0.13060 0.08690 0.24338 1.17453 0.81371 0.75852 0.45621 0.85109 0.89983 0.77260 -0.04577 -0.20815 0.07654 1.17422 0.81424 0.72099 0.72324 0.92556 0.92348 0.86569 0.22714 0.26026 0.15460 1.17440 0.81389 0.73943 0.61213 0.86466 0.93453 0.79765 0.12324 0.16030 0.22820 1.17426 0.81399 0.72002 0.63366 0.86347 0.86784 0.91476 0.11293 -0.00758 0.16252 1.17428 0.81413 0.71883 0.67735 0.89464 0.89048 0.87735 0.17231 0.18032 0.11785 1.17424 0.81420 0.72115 0.74676 0.92518 0.92690 0.85614 0.26852 0.25706 0.14828 1.17424 0.81414 0.72295 0.65878 0.91325 0.89017 0.88316 0.19864 0.16666 0.12293 1.17436 0.81391 0.74316 0.63740 0.87693 0.92288 0.83016 0.15522 0.17821 0.22378 1.17424 0.81429 0.72297 0.71830 0.91650 0.87043 0.92169 0.22032 0.16790 0.22741 1.17464 0.81383 0.79121 0.36163 0.80314 0.91968 0.73412 0.06917 0.04210 0.13093 0.51211 0.27467 0.51350 0.25330 0.51365 0.28575 0.51419 0.27934 0.51768 0.27694 0.51801 0.23999 0.51663 0.27272 0.51561 0.27170 0.51535 0.26341 0.51067 0.25199 0.51584 0.26285 0.51101 0.27301 0.51245 0.26450 0.51257 0.24651 0.51681 0.24921 0.51065 0.24919 0.51555 0.27642 0.51312 0.26168 0.51237 0.25968 0.51083 0.25963 0.51219 0.24700 0.50841 0.26480 0.50869 0.24749 0.51269 0.21619 0.49125 0.17815 0.51109 0.27012 0.51084 0.26048 0.50934 0.26340 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439845 -0.232619 0.386499 -0.298895 -0.231082 0.394869 0.250190 -0.532990 -0.190877 -0.486764 -0.501892 -0.459148 0.450898 -0.789401 -0.448436 -0.255865 -0.517541 -0.838417 -0.544911 -0.556005 -0.754036 0.159532 0.213227 0.233201 0.200605 0.206471 0.205377 0.241999 0.210654 0.212687 0.221243 0.237336 0.221307 0.215974 0.223049 0.240915 0.233971 0.240164 0.208033 0.225193 0.227948 0.229534 0.240806 0.226790 0.243814 0.271119 0.330596 0.218789 0.228681 0.227257 0.00000 1.23646571e+00 -4.12314737e-01 -7.84443232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1428 -1.0480 -1.9939 3.8666 -175.8798 -121.6732 -135.7538 -4.9941 15.8321 -0.6985 -31.4442 22.7624 8.6818 -4.9941 15.8321 -0.6985 57.5194 -5.8796 4.6491 4.8770 -12.1000 -67.6606 20.7244 0.7432 1.8103 -2.6473 -8634.2756 -1865.0677 -977.7376 -108.8850 400.0850 -23.2889 -13.1663 69.6913 0.6662 -1287.0747 -1437.8145 -474.5277 19.8076 -2.9015 3.3359 0 -928.1006275 3.274E-9 5.337E-5 -23.3780089,16.9232877,6.4547213,-3.7130231,11.7708117,-0.5192867 C01 [X(C20H28O2)] 1.2364657 -0.4123147 -0.7844432 @ 0.000037962 -0.000053969 -0.000023175 -0.000148422 0.000000440 0.000112120 0.000108545 -0.000056487 -0.000023193 -0.000162892 0.000077429 -0.000053886 0.000025160 0.000046210 -0.000070781 0.000066660 -0.000077994 0.000034865 0.000005078 0.000014744 0.000118758 0.000034694 0.000029646 -0.000002490 -0.000119232 0.000027754 -0.000025915 -0.000068718 -0.000024687 0.000002128 -0.000049596 -0.000003372 0.000085395 0.000103815 -0.000019633 -0.000022290 0.000009527 0.000063993 -0.000058930 -0.000023170 0.000002220 -0.000016334 -0.000027670 0.000080063 0.000021868 0.000026082 -0.000057175 0.000069267 0.000086419 -0.000017707 -0.000083113 0.000072915 -0.000046063 -0.000081674 -0.000135298 -0.000038277 0.000175464 -0.000093830 -0.000040169 0.000112041 -0.000013358 0.000022484 0.000012986 0.000211102 0.000053891 -0.000236813 0.000003723 -0.000009933 0.000028048 0.000010647 -0.000015006 0.000019753 -0.000007798 -0.000021653 -0.000013130 -0.000003467 -0.000014170 0.000005792 0.000019146 0.000010470 0.000009776 -0.000018495 -0.000014872 -0.000006704 -0.000005035 0.000019845 -0.000018799 0.000032987 -0.000010474 -0.000027534 0.000000036 0.000003611 -0.000042672 -0.000048527 0.000031686 0.000025684 0.000000953 -0.000017897 0.000013326 0.000007324 0.000014868 0.000020438 0.000044399 0.000012194 0.000015317 -0.000008198 -0.000009278 -0.000006999 0.000002258 -0.000019011 -0.000013427 -0.000008994 0.000019475 -0.000021008 -0.000021266 0.000007915 -0.000014408 -0.000015879 0.000016232 -0.000019953 -0.000014715 0.000013150 0.000016954 0.000010305 -0.000004556 -0.000001610 -0.000027798 -0.000003168 0.000014527 0.000034248 -0.000004569 -0.000029606 0.000034853 0.000031936 -0.000007456 0.000018192 -0.000000529 -0.000005606 0.000009256 -0.000002548 -0.000009975 -0.000010120 -0.000006968 0.000019482 0.000013554 -0.000004722 0.000009802 0.000002641 -0.000005366 -0.000006309 272.21279999999985 AuxInfo=1/0/N:21,18,14,11,12,19,10,17,8,15,20,16,22,6,4,5,13,9,7,3,2,1/CRV:10.3,11.3,13.3,14.3,17.3,21.1/rA:50OO1CCCC3CCCCCCC3CC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s3;s1s3;s5s8;s4;s9s11;s7;s3;s6;s13s15;s7;s7;s17;s13;s16;s2s19s20;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000232400 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,18,14,11,12,19,10,17,8,15,20,16,22,6,4,5,13,9,7,3,2,1/CRV:10.3,11.3,13.3,14.3,17.3,21.1/rA:50OO1CCCC3CCCCCCC3CC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s3;s1s3;s5s8;s4;s9s11;s7;s3;s6;s13s15;s7;s7;s17;s13;s16;s2s19s20;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30484.inp" -scrdir="/scratch/" chk=000232400-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232400 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000061 0.038396 0.011108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.369333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.7305498680 276 640 276 82 82 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,18,14,11,12,19,10,17,8,15,20,16,22,6,4,5,13,9,7,3,2,1/CRV:10.3,11.3,13.3,14.3,17.3,21.1/rA:50OO1CCCC3CCCCCCC3CC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s3;s1s3;s5s8;s4;s9s11;s7;s3;s6;s13s15;s7;s7;s17;s13;s16;s2s19s20;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.499674 0.000000 2.569396 8.039597 0.000000 3.737686 7.096993 1.564323 0.000000 5.572238 5.127422 3.033415 2.560246 0.000000 5.052320 5.905964 2.571019 1.515105 1.541199 0.000000 7.006780 4.293052 4.458103 3.952926 1.583975 2.585127 0.000000 3.411442 7.456004 1.545169 2.508723 2.609297 2.988427 4.015881 0.000000 1.468650 9.187172 1.562032 2.379504 4.419263 3.796869 5.920765 2.626292 0.000000 4.819900 6.321185 2.550645 2.952971 1.564482 2.580789 2.623160 1.551853 3.971139 0.000000 3.693853 8.231457 2.454720 1.549229 4.014999 2.669891 5.248734 3.812766 2.497983 4.427203 0.000000 2.450203 9.452138 2.471975 2.449575 4.958700 3.884767 6.359169 3.860573 1.556127 4.932997 1.566088 0.000000 7.777635 3.657983 5.220654 4.283018 2.501159 2.803781 1.536670 5.094492 6.550699 3.918713 5.307660 6.656428 0.000000 2.913051 8.757266 1.548700 2.589500 3.674230 3.131378 4.741641 2.555435 2.552038 3.078840 3.042794 3.111918 5.550489 0.000000 6.050454 5.832575 3.717777 2.528967 2.550238 1.360250 2.896577 4.318188 4.827134 3.770550 3.070083 4.543818 2.459939 3.943031 0.000000 7.483358 4.942848 5.050171 3.967027 3.073201 2.565035 2.570357 5.370243 6.282759 4.439997 4.596813 6.075607 1.523734 5.158609 1.532553 0.000000 7.960316 3.669514 5.503343 5.161754 2.607655 3.952706 1.557926 4.669786 6.922586 3.212319 6.578164 7.564661 2.542027 5.912022 4.392234 3.922890 0.000000 7.147154 5.520010 4.732411 4.534066 2.590715 3.236954 1.560032 4.439893 6.283157 3.030864 5.666700 6.718219 2.527117 4.498213 3.351079 2.965995 2.511370 0.000000 8.633047 2.450893 6.211838 5.638371 3.291466 4.527643 2.603024 5.358159 7.462262 4.131621 7.028819 8.039740 2.927036 6.909293 4.930420 4.429907 1.541523 3.904554 0.000000 8.857963 2.401714 6.320582 5.283546 3.488150 3.911425 2.552810 6.070165 7.559098 4.915181 6.293053 7.649433 1.371197 6.819485 3.567902 2.544037 2.855553 3.684636 2.552163 0.000000 8.545341 5.130252 6.237739 4.947359 4.435012 3.750412 3.969477 6.695188 7.282471 5.886306 5.251275 6.810362 2.594904 6.412184 2.531532 1.545231 5.134475 4.439945 5.316370 2.942992 0.000000 9.363807 1.269395 6.866494 5.987727 3.903588 4.741160 3.026325 6.299807 8.084972 5.111357 7.180753 8.392184 2.514023 7.520725 4.741312 3.920116 2.530845 4.302638 1.528622 1.477908 4.405542 0.000000 4.017280 6.822317 2.144225 1.117662 2.760439 2.110399 4.247886 2.625633 2.561885 3.207377 2.154154 2.772288 4.532696 3.505100 3.159906 4.466551 5.230484 5.130207 5.424906 5.303187 5.325454 5.810615 0.000000 5.889160 4.633311 3.489172 2.857985 1.114459 2.138425 2.187083 2.894061 4.635942 2.160524 4.318505 5.197763 2.803508 4.462996 3.121045 3.598276 2.725485 3.520671 2.864498 3.392716 4.733117 3.522963 2.601463 0.000000 3.715398 7.257713 2.178470 2.740545 2.907890 3.350855 4.393761 1.111167 2.784456 2.191890 4.038334 4.013309 5.348601 3.509058 4.706621 5.754885 4.866870 5.128224 5.242551 6.129128 6.960701 6.201117 2.376740 2.752375 0.000000 3.286437 8.315614 2.204775 3.497541 3.550905 4.013882 4.795426 1.109987 2.985206 2.179871 4.638143 4.408864 6.014670 2.795710 5.302670 6.315158 5.294244 4.997894 6.085941 7.010499 7.696021 7.159632 3.656505 3.877994 1.786066 0.000000 2.119446 8.988820 2.180064 2.723241 4.543615 4.122925 6.117698 2.703434 1.114958 4.128431 3.056315 2.207694 6.741149 3.487845 5.250222 6.656813 6.948430 6.710561 7.288359 7.599466 7.611796 7.963804 2.417762 4.493903 2.401915 3.099286 0.000000 4.970923 6.880157 2.836058 3.434742 2.198836 2.959379 2.799962 2.169735 4.336270 1.104330 4.737325 5.242051 4.157419 2.762877 3.935624 4.510063 3.503591 2.589541 4.712895 5.302314 6.031306 5.632207 3.968680 3.076945 3.087777 2.456357 4.728257 0.000000 5.553116 6.110076 3.501893 3.925732 2.191895 3.514896 2.896824 2.180162 4.782723 1.106663 5.439574 5.872677 4.305025 4.085593 4.662450 5.122641 2.904025 3.417094 3.740496 5.093062 6.551971 4.972675 3.965590 2.423498 2.488790 2.506797 4.759757 1.773349 0.000000 4.578915 8.092146 3.419020 2.214932 4.479958 3.097901 5.635997 4.622927 3.333147 5.153415 1.104309 2.234834 5.424124 4.130222 3.236005 4.665088 6.940025 6.233720 7.185426 6.232610 5.015024 7.152098 2.424656 4.592666 4.654851 5.530551 3.634811 5.578598 6.104017 0.000000 4.118688 8.550328 2.902767 2.197188 4.318946 2.874103 5.327266 4.332430 3.175939 4.744391 1.105631 2.214428 5.326889 2.913318 2.919430 4.374833 6.777568 5.473383 7.391656 6.423693 5.007262 7.462909 3.075818 4.843282 4.780658 5.082193 3.951489 4.815352 5.825489 1.779601 0.000000 2.437559 10.325402 3.037635 3.263479 5.689086 4.566865 6.998646 4.506965 2.170897 5.554864 2.227548 1.104160 7.319013 3.158044 5.088063 6.598638 8.271979 7.140933 8.880870 8.401445 7.328458 9.227619 3.788548 6.075152 4.838226 4.888575 3.034470 5.670506 6.537922 2.939141 2.374554 0.000000 2.994662 9.849006 3.369641 3.167150 5.674006 4.620845 7.116480 4.586328 2.207481 5.731263 2.231688 1.103357 7.311450 4.189250 5.242873 6.760369 8.260456 7.628373 8.567891 8.179613 7.342117 8.871393 3.147949 5.729912 4.499963 5.141666 2.389987 6.168668 6.594257 2.411272 3.011967 1.775874 0.000000 2.810874 9.450515 2.195214 3.544019 4.343965 4.087963 5.359819 2.750623 2.945515 3.380661 4.040182 3.803099 6.356366 1.105019 4.971287 6.095767 6.355230 4.984804 7.433305 7.620744 7.418554 8.203519 4.322586 5.113743 3.754231 2.530461 3.822141 2.922334 4.210720 5.137095 3.952316 3.725871 4.826706 0.000000 4.011240 8.152111 2.207200 2.804105 3.226177 2.768430 3.988570 2.892229 3.506100 2.818458 3.431219 3.919861 4.797545 1.104387 3.389610 4.389730 5.230706 3.521646 6.354943 6.125413 5.724337 6.895587 3.803790 4.196181 3.907398 3.247796 4.350850 2.253871 3.844930 4.429989 3.113870 4.011039 4.998180 1.791552 0.000000 2.883808 9.458738 2.206912 2.925317 4.492659 3.625968 5.525725 3.517731 2.678566 4.115820 2.781681 2.732894 6.124582 1.102910 4.178766 5.478918 6.813999 5.242121 7.771308 7.402280 6.562121 8.241206 3.900489 5.255943 4.351564 3.775032 3.759739 3.813133 5.153886 3.859709 2.401730 2.446877 3.824676 1.773008 1.784388 0.000000 6.045343 6.690448 4.012818 2.749182 3.544788 2.129148 3.991226 4.925027 4.858582 4.636505 2.682886 4.228724 3.441559 4.144503 1.098324 2.236660 5.489341 4.313507 5.973150 4.430497 2.680086 5.677667 3.437986 4.048711 5.302586 5.887258 5.367341 4.760280 5.600721 2.679002 2.328028 4.660199 4.863266 5.233761 3.733290 4.088453 0.000000 7.743198 5.605419 5.367029 4.515594 3.568166 3.137218 2.838365 5.714339 6.683911 4.693330 5.085339 6.506394 2.148935 5.154481 2.157697 1.113511 4.187060 2.613385 4.980381 3.241817 2.151852 4.565755 5.193205 4.312805 6.274198 6.541952 7.194699 4.496191 5.392741 5.308480 4.657136 6.878548 7.303228 6.014414 4.234638 5.443791 2.720678 0.000000 7.595502 4.553363 5.293509 5.255120 2.763853 4.263353 2.193268 4.221730 6.690374 2.793311 6.750843 7.539669 3.489790 5.706087 4.962064 4.747925 1.105884 2.849243 2.185557 3.920781 6.068018 3.490738 5.300035 2.892979 4.433962 4.659548 6.680719 3.078874 2.172197 7.234330 7.005343 8.228251 8.255497 5.973497 5.120892 6.704694 6.049614 4.952209 0.000000 8.837866 3.785817 6.377064 6.055821 3.532093 4.747016 2.170555 5.598916 7.852710 4.077841 7.407394 8.453326 2.899229 6.590603 4.972099 4.222274 1.108489 2.567077 2.162429 3.099117 5.356061 2.800195 6.228712 3.787787 5.897331 6.147348 7.957553 4.131197 3.776351 7.779152 7.483958 9.092509 9.200231 6.997520 5.788012 7.465703 6.048370 4.266439 1.772186 0.000000 7.101771 6.075627 4.840289 4.973914 2.980418 3.877594 2.204455 4.299863 6.397282 2.859684 6.198071 7.052730 3.480628 4.535879 4.259837 4.046755 2.636801 1.104458 4.165155 4.528781 5.536527 4.876310 5.538221 3.876069 5.051149 4.632825 6.807881 2.220880 3.020901 6.880172 6.054469 7.442736 7.993932 4.781565 3.622319 5.403703 5.214029 3.695809 2.549323 2.646619 0.000000 8.204872 5.402707 5.792238 5.480997 3.538359 4.092396 2.201777 5.541236 7.331533 4.113293 6.518129 7.666924 2.675624 5.487754 3.905024 3.096730 2.852852 1.105472 4.154140 3.627345 4.365737 4.296469 6.073464 4.360249 6.198427 6.094089 7.771501 3.668763 4.401135 7.001498 6.237264 8.059895 8.568614 5.981631 4.457670 6.147272 4.806218 2.526212 3.390373 2.484152 1.778973 0.000000 6.552153 6.310435 4.232920 4.055829 2.744232 2.873349 2.227003 4.283550 5.745674 3.130586 4.983165 6.036349 2.915196 3.755622 2.862991 2.783799 3.489612 1.103930 4.790595 4.234329 4.258795 5.081294 4.846109 3.811426 5.094739 4.848345 6.324994 2.538552 3.812958 5.619251 4.632405 6.339683 7.002096 4.328223 2.701133 4.360717 3.660299 2.271559 3.775550 3.655389 1.786779 1.792299 0.000000 8.013638 2.951535 5.701623 5.113039 3.030447 4.232808 2.912687 4.811888 6.806203 3.831769 6.517854 7.420521 3.281505 6.613404 4.837234 4.652753 2.196666 4.369544 1.109687 3.011106 5.527988 2.143535 4.714051 2.274496 4.500446 5.585023 6.503068 4.630463 3.443301 6.633284 7.028814 8.334209 7.852916 7.147173 6.222879 7.469344 5.827401 5.355511 2.533698 3.094226 4.614187 4.835470 5.109128 0.000000 9.462452 2.599377 7.114186 6.650400 4.276685 5.591538 3.561631 6.115619 8.346581 4.895643 8.075423 9.020601 3.952723 7.811557 6.026753 5.472589 2.203355 4.688374 1.104291 3.442103 6.313287 2.154489 6.388132 3.825305 5.950598 6.729470 8.112951 5.446790 4.301853 8.244939 8.460840 9.870659 9.532914 8.244479 7.265394 8.723835 7.074741 5.954802 2.548700 2.496665 4.777516 4.839357 5.662098 1.776088 0.000000 9.541581 2.611013 7.047072 5.859214 4.395795 4.536714 3.554634 6.954167 8.199711 5.888423 6.669660 8.107641 2.152686 7.534526 3.930647 2.789368 3.940640 4.551103 3.520768 1.095525 2.568611 2.179560 5.871259 4.274961 6.985201 7.939539 8.249233 6.263877 6.139090 6.454051 6.753776 8.845622 8.569489 8.409100 6.846825 8.003528 4.591073 3.512581 5.013572 4.084829 5.477056 4.368413 4.972377 3.918698 4.311293 0.000000 0.990820 10.545657 2.816309 4.175906 5.633396 5.381215 7.054879 3.197740 2.022144 4.652756 4.435613 3.318453 7.983202 3.205559 6.501019 7.859011 7.847138 7.192308 8.536498 9.040039 9.022423 9.410549 4.359069 5.913976 3.472589 2.787874 2.356644 4.812933 5.226625 5.331903 4.898410 3.414242 3.824575 2.831985 4.252169 3.451360 6.641873 8.105729 7.354191 8.726583 7.005599 8.276548 6.705929 7.908635 9.282182 9.805753 0.000000 8.522678 6.232568 6.393075 5.114036 5.060502 4.103591 4.751422 7.077504 7.328770 6.411390 5.106958 6.662228 3.530786 6.414302 2.760060 2.183704 6.048001 5.000761 6.345894 4.035103 1.105272 5.500265 5.619982 5.462379 7.415998 8.053120 7.768944 6.462552 7.195970 4.840107 4.685818 7.047564 7.192947 7.451158 5.762982 6.380599 2.483176 2.476716 6.918552 6.267717 6.089774 4.947738 4.591883 6.512461 7.364479 3.658918 9.095122 0.000000 9.551902 4.900142 7.183496 5.955695 5.115077 4.661663 4.339054 7.521757 8.304505 6.558439 6.337222 7.891324 2.890167 7.296548 3.502260 2.204902 5.295209 4.712516 5.429617 2.922176 1.104969 4.337560 6.316647 5.401881 7.800475 8.492755 8.624841 6.648207 7.118619 6.119174 6.063968 8.396663 8.440130 8.256583 6.519472 7.494624 3.742061 2.502414 6.313209 5.308596 5.802418 4.381347 4.687535 5.824684 6.320438 2.328138 9.988433 1.784422 0.000000 8.576125 4.831320 6.319075 4.892098 4.539967 3.851236 4.295332 6.748357 7.224126 6.065703 5.175028 6.712749 2.887277 6.739248 2.810793 2.203210 5.342005 5.079367 5.233470 2.913144 1.104798 4.240723 5.051935 4.585459 6.839940 7.810224 7.411908 6.398049 6.685340 4.748568 5.132877 7.347858 7.096478 7.774185 6.187634 6.897555 2.906330 3.090236 6.272006 5.708335 6.137231 5.126687 4.975997 5.281027 6.226550 2.392904 9.061735 1.786777 1.791895 0.000000 C20H28O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,18,14,11,12,19,10,17,8,15,20,16,22,6,4,5,13,9,7,3,2,1/CRV:10.3,11.3,13.3,14.3,17.3,21.1/rA:50OO1CCCC3CCCCCCC3CC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s3;s1s3;s5s8;s4;s9s11;s7;s3;s6;s13s15;s7;s7;s17;s13;s16;s2s19s20;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5585484 0.1727340 0.1550712 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= 17766 NPrTT= 88956 LenC2= 16048 LenP2D= 51311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.83D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.621749067782 -927.792747611553 -0.170998543771 -927.952344548593 -0.159596937040 -924.682067415597 3.270277132996 -927.743457158049 -3.061389742452 -928.087885959592 -0.344428801543 -928.099164049009 -0.011278089417 -928.100410305541 -0.001246256532 -928.100436886695 -0.000026581154 -928.100442433469 -0.000005546774 -928.100606496383 -0.000164062913 -928.100614365289 -0.000007868906 -928.100613125643 0.000001239646 -928.100614543541 -0.000001417899 -928.100614595177 -0.000000051636 -928.100614597914 -0.000000002737 -928.100614598520 -0.000000000606 -928.100614598573 -0.000000000054 -928.100614598583 -0.000000000010 -928.100614599 19 9.232218984970e+02 -6.025591704600e+03 2.240538641637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250954 IEndB= 250954 NGot= 402653184 MDV= 402495323 LenX= 402495323 LenY= 402418706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+02 1.15D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.30D+02 2.80D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.16D-01 4.54D-02. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.12D-04 6.54D-04. 73 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 6.13D-09 3.99D-06. 3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 7.29D-13 4.05D-08. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 8.77D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 677 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.018 3.805 207.691 -13.557 4.272 171.836 420.454 10.554 359.356 -54.915 25.447 332.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10736.100S 2017-12-20T07:40:46.000+01:00 -18.76016 -18.73807 -9.97426 -9.94856 -9.93033 -9.93023 -9.92067 -9.91924 -9.91174 -9.91167 -9.90762 -9.90342 -9.90299 -9.90283 -9.90081 -9.90010 -9.90007 -9.89569 -9.89380 -9.89217 -9.89187 -9.88148 -0.92999 -0.92751 -0.80238 -0.77994 -0.73612 -0.72813 -0.70255 -0.68576 -0.66964 -0.65766 -0.62975 -0.61759 -0.60752 -0.59979 -0.57651 -0.55068 -0.53389 -0.51661 -0.50387 -0.48779 -0.46936 -0.45879 -0.44886 -0.43919 -0.42472 -0.41789 -0.41571 -0.40595 -0.40412 -0.39177 -0.38729 -0.38536 -0.37276 -0.36518 -0.36107 -0.35188 -0.34616 -0.34296 -0.33852 -0.33561 -0.33052 -0.32931 -0.32525 -0.32417 -0.32066 -0.31418 -0.31226 -0.30049 -0.30026 -0.29049 -0.28741 -0.27986 -0.27756 -0.27348 -0.26260 -0.25993 -0.22716 -0.21964 -0.20747 -0.18543 -0.08278 -0.02276 0.01946 0.03002 0.06540 0.07256 0.07562 0.07931 0.08675 0.09331 0.09560 0.09926 0.10618 0.10833 0.11327 0.11863 0.11930 0.12748 0.12899 0.13654 0.13841 0.14155 0.14585 0.14909 0.15087 0.15380 0.15529 0.15972 0.16565 0.16951 0.17133 0.17630 0.18078 0.18499 0.18894 0.19223 0.20168 0.20264 0.20478 0.20970 0.21208 0.22043 0.22200 0.22512 0.23677 0.24012 0.24370 0.24794 0.25405 0.25837 0.26457 0.26798 0.27727 0.28297 0.28775 0.29468 0.29899 0.31048 0.31546 0.32111 0.32405 0.33534 0.33925 0.34706 0.35028 0.35663 0.35982 0.36277 0.36987 0.37188 0.37749 0.38293 0.38550 0.39595 0.39914 0.41064 0.41196 0.41621 0.43113 0.43699 0.44689 0.44695 0.44978 0.45482 0.47032 0.47716 0.48204 0.48558 0.49638 0.50676 0.51571 0.51976 0.52730 0.53854 0.54448 0.54695 0.56048 0.56884 0.57316 0.58236 0.58890 0.59555 0.61300 0.62311 0.62726 0.64164 0.65255 0.67028 0.67402 0.69080 0.72812 0.73292 0.74920 0.76241 0.78888 0.79633 0.81548 0.83314 0.84647 0.85131 0.87012 0.88270 0.89133 0.90477 0.90666 0.93444 0.94373 0.95400 0.97084 0.97837 0.98748 0.99900 1.00385 1.01494 1.02439 1.03949 1.04725 1.06447 1.06870 1.08520 1.09070 1.10024 1.10639 1.11616 1.11716 1.12256 1.13506 1.14214 1.15139 1.17236 1.17706 1.19141 1.19398 1.23453 1.24164 1.24628 1.25782 1.28630 1.30239 1.34036 1.35387 1.36911 1.40124 1.40626 1.44646 1.47169 1.47775 1.52753 1.56721 1.62950 1.70878 1.80281 22.37360 22.45710 22.54358 22.57712 22.59511 22.60270 22.60514 22.61661 22.63480 22.63958 22.67150 22.68142 22.68872 22.69506 22.70238 22.72218 22.74120 22.74425 22.77457 22.78698 41.55479 41.57015 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439846 -0.232623 0.386302 -0.298758 -0.231003 0.394816 0.250334 -0.532852 -0.190827 -0.486959 -0.501915 -0.459126 0.451032 -0.789399 -0.448424 -0.255999 -0.517579 -0.838449 -0.544960 -0.556048 -0.754032 0.159557 0.213196 0.233174 0.200585 0.206472 0.205365 0.242026 0.210676 0.212690 0.221250 0.237330 0.221298 0.215978 0.223057 0.240919 0.233975 0.240191 0.208033 0.225192 0.227939 0.229530 0.240808 0.226797 0.243820 0.271126 0.330596 0.218792 0.228682 0.227259 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 O O C C C C C C C C C C C C C C C C C C C C -0.109250 -0.232623 0.386302 -0.085562 0.002171 0.394816 0.250334 -0.125795 0.014539 -0.034257 -0.067975 -0.000497 0.451032 -0.109444 -0.214449 -0.015808 -0.084354 -0.140172 -0.074344 -0.284922 -0.079299 0.159557 0.00000 -1.24581394e+00 -3.92174077e-01 7.79902514e-01 2.61017587e+02 3.80503880e+00 2.07691494e+02 -1.35574950e+01 4.27158970e+00 1.71835993e+02 -11.4042 -1.3392 -0.0007 0.0001 0.0004 9.2711 31.5573 44.2824 69.1736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3133 44.1941 69.1534 102.9183 123.5204 149.8165 152.8583 163.0886 180.8363 205.0544 219.1018 230.1959 249.8377 269.2818 275.7279 281.5196 286.0942 297.8137 302.7695 309.0946 333.5326 351.2071 376.3513 391.4051 398.6441 421.5672 458.8064 462.6839 474.0038 485.9942 521.0033 543.3181 559.2829 575.5225 593.6943 629.4757 634.8924 657.3754 701.2265 716.4336 734.8602 770.7582 801.5885 827.8056 832.8180 843.3805 854.0816 888.1859 902.5194 913.6350 918.4239 933.9453 939.6382 960.9505 980.4367 986.8994 997.7047 1005.9496 1012.7033 1022.1555 1024.7358 1032.6334 1045.3656 1056.5641 1070.1952 1085.7510 1093.4936 1107.2168 1113.0530 1137.4721 1141.0107 1148.7710 1171.6524 1184.7700 1189.4995 1208.7340 1210.8645 1218.6715 1229.2369 1236.2338 1240.7877 1246.7593 1259.5114 1269.5833 1277.4512 1281.4258 1284.5888 1289.2258 1295.2144 1313.0492 1322.0482 1326.9791 1336.2400 1341.1319 1348.7161 1351.5480 1360.2136 1371.0718 1386.1745 1391.6749 1392.7044 1445.7696 1458.7842 1463.5494 1468.1667 1470.5966 1474.7017 1480.2375 1480.9368 1483.5273 1488.7881 1490.2202 1493.5457 1585.6480 1627.0329 1673.1032 2881.5022 2919.8119 2921.3962 2923.0986 2946.6826 2977.1864 2980.4688 2982.4147 2983.4181 2989.0734 2992.9910 2999.6958 3005.6651 3022.6176 3039.7609 3054.7646 3055.2203 3062.9504 3072.8862 3077.1428 3078.1467 3083.8694 3084.1280 3084.3572 3091.8225 3105.7683 3144.3383 3554.3936 3.9395 5.4058 4.2621 2.2348 3.2805 2.6804 2.5372 2.1461 2.9624 2.6781 2.4325 2.5323 2.5020 2.5898 1.5842 2.2816 1.1320 1.8838 1.2263 2.0680 3.2155 2.6111 2.4978 3.1281 4.4563 4.0473 3.5033 2.7903 3.3836 3.6863 3.3737 3.1812 3.1239 2.8739 3.3227 2.5912 3.8583 4.4968 2.5791 2.7988 2.7476 2.4261 2.3026 2.1932 1.6405 2.6500 1.4273 1.9149 1.4121 2.3394 2.0149 1.9308 1.9053 2.2545 1.8597 2.3317 1.8174 2.0682 2.1523 2.4251 2.0785 1.7818 1.9573 1.9952 2.6282 2.2604 1.7155 1.7063 1.8129 2.3218 2.3216 1.6477 1.8401 1.7853 1.5503 1.6927 1.6079 1.6745 1.3477 1.5550 1.5645 1.4256 1.6223 1.4110 1.9166 1.2996 1.5495 1.5266 1.4708 1.5588 1.4263 1.5078 1.4338 1.5815 1.5570 1.9730 1.7425 1.4287 1.1942 1.2070 1.2178 1.0813 1.0765 1.0765 1.0734 1.0828 1.0764 1.0571 1.0510 1.0487 1.0610 1.0732 1.0601 10.1135 7.8310 8.5320 1.0798 1.0811 1.0834 1.0794 1.0592 1.0664 1.0423 1.0355 1.0545 1.0380 1.0687 1.0603 1.0914 1.0622 1.0984 1.1020 1.1016 1.0954 1.0989 1.0994 1.0986 1.1005 1.1003 1.1032 1.0986 1.0900 1.0905 1.0660 0.0021 0.0062 0.0120 0.0139 0.0295 0.0354 0.0349 0.0336 0.0571 0.0663 0.0688 0.0791 0.0920 0.1106 0.0710 0.1065 0.0546 0.0984 0.0662 0.1164 0.2108 0.1898 0.2084 0.2823 0.4172 0.4238 0.4345 0.3519 0.4479 0.5130 0.5396 0.5533 0.5757 0.5609 0.6900 0.6049 0.9163 1.1449 0.7472 0.8464 0.8742 0.8492 0.8717 0.8855 0.6704 1.1106 0.6134 0.8900 0.6777 1.1506 1.0013 0.9923 0.9911 1.2266 1.0532 1.3381 1.0659 1.2331 1.3005 1.4929 1.2860 1.1194 1.2602 1.3123 1.7735 1.5700 1.2086 1.2325 1.3233 1.7699 1.7808 1.2812 1.4883 1.4765 1.2924 1.4571 1.3890 1.4652 1.1998 1.4002 1.4191 1.3056 1.5163 1.3400 1.8427 1.2573 1.5065 1.4950 1.4538 1.5835 1.4688 1.5643 1.5084 1.6760 1.6687 2.1235 1.8995 1.5824 1.3520 1.3773 1.3917 1.3316 1.3497 1.3585 1.3632 1.3797 1.3792 1.3646 1.3581 1.3598 1.3856 1.4043 1.3933 14.9819 12.2140 14.0716 5.2826 5.4305 5.4480 5.4342 5.4189 5.5692 5.4550 5.4268 5.5302 5.4644 5.6405 5.6214 5.8091 5.7179 5.9797 6.0587 6.0582 6.0549 6.1136 6.1335 6.1330 6.1663 6.1664 6.1833 6.1873 6.1947 6.3521 7.9345 1.7096 2.0955 1.2243 0.4919 1.3731 2.0578 1.8423 0.3025 2.1501 0.9819 1.1410 0.6852 0.7882 0.9644 42.6714 22.0194 8.8155 26.6486 12.8764 57.2848 0.5613 1.1871 0.5234 6.4591 3.8166 3.5115 11.2314 0.5686 1.8854 1.8573 3.7105 6.2139 2.7774 1.5631 1.1898 1.6390 0.5624 1.7810 0.2502 0.9798 5.5215 3.6932 1.1717 4.3540 10.7115 12.6269 14.8198 3.4953 18.8166 4.8531 2.4897 1.5095 2.4000 24.9159 5.8145 17.9276 17.2678 9.1231 57.8839 13.0564 3.6398 2.4056 16.0666 1.4571 5.3150 0.4122 3.9215 0.4222 1.7092 6.7503 2.3850 0.6173 9.8993 17.8001 21.2288 5.4980 2.2478 13.3454 23.2120 25.3545 1.0271 0.4336 1.9443 1.0850 30.9085 1.1334 15.5883 6.0583 15.4841 6.8965 7.2615 3.3848 1.5041 5.8718 3.7923 2.1684 3.2092 3.1755 9.7539 14.7157 30.3395 16.1665 3.5011 5.3456 9.1768 20.3444 8.3722 3.1840 6.7840 13.0064 16.6333 3.0327 8.3237 174.2324 195.8693 4.9021 12.3032 0.2226 54.7604 30.8554 59.5934 9.9170 3.0717 32.6587 43.7378 13.0654 23.9274 30.4749 62.1768 35.1208 28.5219 17.1051 35.7507 22.9556 33.1429 27.2681 25.0781 23.6326 32.6616 50.6283 20.3332 25.8858 6.0672 4.9039 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.07 -0.09 0.08 -0.14 -0.01 0.01 0.02 0.03 -0.04 -0.01 -0.01 -0.03 0.08 0.01 -0.02 0.04 0.03 -0.03 0.02 -0.01 -0.01 0.15 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