Gaussian 09 GINC-KIMIK2019 CBGUSER 000242498 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:23,20,16,24,12,11,21,10,14,22,17,19,18,25,8,6,15,7,13,5,9,3,4,2,1/CRV:4.3,7.3,10.3,12.3,13.3,14.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s8;s9s11;s2s7;s5;s15;s13s17;s3s9;s13;s13;s18;s19;s21;s4s22s24;s6;s7;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s1;s2;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18229.inp" -scrdir="/scratch/" chk=000242498.chk nprocshared=4 mem=7GB #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 000242498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 12 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 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 22 22 23 23 23 24 24 9 47 15 48 19 25 6 9 10 16 7 11 26 8 15 27 12 13 28 14 19 12 29 30 14 31 32 33 34 18 20 21 35 36 17 37 38 39 40 18 41 42 22 23 43 44 45 24 46 25 49 50 51 52 25 53 1.4365 0.9809 1.4314 0.9789 1.2099 1.2135 1.5615 1.57 1.535 1.5341 1.5326 1.5386 1.1233 1.554 1.5433 1.1183 1.5446 1.5659 1.12 1.5498 1.5466 1.5382 1.1078 1.1057 1.5443 1.1029 1.1024 1.1081 1.1081 1.529 1.54 1.5191 1.1083 1.1026 1.5379 1.1164 1.0956 1.0959 1.0989 1.5005 1.11 1.1128 1.3412 1.4929 1.0965 1.0978 1.0958 1.3343 1.0934 1.4803 1.0918 1.1057 1.0981 1.0984 1.4879 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 9 15 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 13 1 1 1 5 5 14 5 5 5 12 12 29 6 6 6 14 14 31 8 8 8 10 10 33 8 8 8 18 18 20 9 9 9 11 11 35 2 2 2 7 7 17 5 5 5 38 38 39 15 15 15 18 18 41 13 13 17 3 3 9 13 13 13 43 43 44 13 13 24 18 18 25 19 19 19 50 50 51 21 21 25 4 4 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 47 48 9 10 16 10 16 16 7 11 26 11 26 26 8 15 27 15 27 27 12 13 28 13 28 28 5 14 19 14 19 19 12 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 18 20 21 20 21 21 11 35 36 35 36 36 7 17 37 17 37 37 38 39 40 39 40 40 18 41 42 41 42 42 17 22 22 9 23 23 43 44 45 44 45 45 24 46 46 25 49 49 50 51 52 51 52 52 25 53 53 22 24 24 110.4308 111.3443 100.3107 107.6947 113.515 115.9565 108.5756 110.5438 110.9753 104.0843 108.5413 119.5146 106.6167 106.6846 107.8085 110.9628 109.5394 111.6485 109.0316 107.8249 111.4583 110.8387 107.8472 112.1313 107.4845 106.817 110.8322 110.6399 103.5931 104.8089 113.8945 113.2229 110.2186 110.0735 110.7563 110.8129 109.7359 105.1415 104.3141 111.486 111.8054 111.8043 111.003 106.5396 113.6368 109.7305 109.4928 109.1244 108.6583 105.9036 107.9913 112.8562 108.913 108.3723 111.9221 106.8456 107.278 110.3252 110.4991 111.0634 111.9442 105.7729 111.7575 110.1055 101.4527 111.5709 110.7811 110.7585 111.7329 111.6282 112.0163 107.2983 106.8177 107.0451 112.1503 110.2186 108.5157 109.6653 111.092 104.9525 116.2194 122.8375 120.9428 120.4341 123.4426 116.1212 111.6474 111.0495 111.8289 107.2808 107.1573 107.6393 124.2924 114.6238 121.0717 123.1005 122.6455 114.254 110.7625 111.5907 111.8049 106.1712 108.2381 108.0402 122.0178 123.0464 114.935 122.5208 122.0535 115.4242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 47 47 47 48 48 48 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 12 12 12 28 28 28 1 1 1 5 5 5 19 19 19 1 1 5 5 14 14 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 2 2 2 7 7 7 37 37 37 15 15 41 41 42 42 13 13 17 17 3 3 3 9 9 9 13 13 46 46 18 18 49 49 21 21 53 53 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 9 9 9 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 14 19 7 17 37 7 11 26 7 11 26 7 11 26 1 14 19 1 14 19 1 14 19 12 29 30 12 29 30 12 29 30 38 39 40 38 39 40 38 39 40 8 15 27 8 15 27 8 15 27 14 31 32 14 31 32 14 31 32 12 13 28 12 13 28 12 13 28 2 17 37 2 17 37 2 17 37 10 33 34 10 33 34 10 33 34 18 20 21 18 20 21 18 20 21 11 35 36 11 35 36 11 35 36 3 23 3 23 3 23 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 17 22 17 22 17 22 43 44 45 43 44 45 43 44 45 24 46 24 46 24 46 18 41 42 18 41 42 18 41 42 13 22 13 22 13 22 25 49 25 49 50 51 52 50 51 52 25 53 25 53 4 24 4 24 4 22 4 22 -70.7861 45.0347 166.6744 -69.1159 55.4698 172.809 173.7527 43.9502 -69.4003 -64.5787 165.6187 52.2683 58.1412 -71.6614 174.9881 83.3085 -36.0785 -160.357 -32.2957 -151.6827 84.0388 -157.419 83.1941 -41.0844 57.9232 -64.6055 179.5524 169.2852 46.7564 -69.0857 -66.6047 170.8665 55.0244 -171.8505 -51.692 68.338 77.5305 -162.3111 -42.281 -50.7159 69.4425 -170.5274 62.2699 -175.1818 -56.2478 -176.6314 -54.0832 64.8508 -55.7517 66.7965 -174.2694 -34.9724 -155.7966 85.06 -159.453 79.7228 -39.4206 79.7012 -41.123 -160.2664 -54.7953 179.5613 62.9605 -176.9211 57.4355 -59.1653 64.0472 -61.5962 -178.197 -50.0091 -173.7731 62.3322 70.2844 -53.4796 -177.3743 -169.97 66.2659 -57.6287 52.1564 -70.3161 173.8498 177.0807 54.6082 -61.2258 -65.8179 171.7096 55.8755 -55.5667 64.2032 -177.3164 179.1679 -61.0622 57.4181 61.6674 -178.5627 -60.0824 -103.8664 135.0298 18.4172 15.6495 -105.4543 137.9331 140.3541 19.2504 -97.3622 -146.7828 33.7244 92.7329 -86.7599 -26.8903 153.6169 -53.8136 68.9926 -175.9702 68.2793 -168.9144 -53.8773 -176.0468 -53.2405 61.7966 11.7356 132.3729 -109.6441 132.3472 -107.0155 10.9675 -108.835 11.8023 129.7853 54.5934 -125.218 -67.9662 112.2223 174.4647 -5.3468 63.8925 -176.4252 -56.165 -176.5573 -56.875 63.3851 -55.7871 63.8952 -175.8447 124.8345 -56.4211 5.5047 -175.7509 -112.9748 65.7696 -74.9417 162.5702 48.157 49.7512 -72.7369 172.8499 173.6586 51.1705 -63.2427 -52.4393 127.376 70.3622 -109.8225 -174.0741 5.7412 0.459 -179.482 -179.3438 0.7152 131.2453 -110.6972 10.4369 -49.2788 68.7788 -170.0872 -0.7015 178.9463 -179.3689 0.279 -175.7865 4.6575 4.1591 -175.3969 175.9045 -4.5372 -3.77 175.7883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 18824 LenP2D= 59572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.99D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00226 0.00242 0.00275 0.00384 0.00432 0.00490 0.00513 0.00525 0.00614 0.00958 0.01198 0.01219 0.01308 0.01439 0.01534 0.01697 0.01756 0.02049 0.02149 0.02244 0.02495 0.02875 0.02931 0.03240 0.03472 0.03641 0.03969 0.04081 0.04380 0.04385 0.04574 0.04650 0.04704 0.04822 0.04893 0.04993 0.05017 0.05156 0.05171 0.05281 0.05352 0.05382 0.05453 0.05519 0.05556 0.05603 0.05786 0.06296 0.06557 0.06581 0.06846 0.06870 0.06942 0.06969 0.07159 0.07479 0.07591 0.07772 0.08050 0.08193 0.08458 0.08878 0.09106 0.09330 0.09987 0.10981 0.11452 0.11995 0.12785 0.14478 0.14525 0.14880 0.15392 0.15818 0.15957 0.15983 0.16000 0.16001 0.16003 0.16012 0.16022 0.16057 0.16088 0.16116 0.16269 0.16331 0.16456 0.17321 0.18368 0.18984 0.19660 0.21087 0.22052 0.22559 0.23288 0.24532 0.24964 0.24998 0.25085 0.26192 0.26401 0.26609 0.26997 0.27753 0.27814 0.28050 0.28195 0.28533 0.28819 0.29004 0.29244 0.29687 0.29772 0.30667 0.31277 0.31362 0.31622 0.31811 0.31924 0.32264 0.32530 0.32609 0.32816 0.32824 0.32862 0.32979 0.33045 0.33097 0.33414 0.33428 0.33485 0.33516 0.33806 0.33860 0.33893 0.33928 0.33986 0.34100 0.34176 0.34427 0.34448 0.34545 0.34657 0.35118 0.40136 0.40825 0.51409 0.51854 0.53761 0.58081 0.84038 1.01389 RFO step: Lambda=-1.45070658D-07. 1 2 0.00067809 0.00000057 0.00000050 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 2.79981 1.87086 2.79084 1.87596 2.38289 2.41068 2.95382 3.01614 2.91973 2.93488 2.91316 2.92447 2.10527 2.95487 2.93099 2.09840 2.93863 3.02548 2.10335 2.95643 2.91621 2.93655 2.09197 2.09372 2.96042 2.08489 2.09124 2.09112 2.08919 2.89204 2.96428 2.86829 2.08431 2.08790 2.93072 2.08599 2.08707 2.08513 2.08273 2.86315 2.09266 2.08684 2.59049 2.86542 2.08595 2.08598 2.08548 2.57670 2.07507 2.79725 2.07404 2.08847 2.08699 2.08064 2.80025 2.07135 1.89558 1.89911 1.73110 1.89759 1.96315 2.02456 1.91362 1.92715 1.97660 1.81791 1.87761 2.08655 1.82612 1.86887 1.89803 1.94256 1.90223 1.95266 1.91149 1.85596 1.94936 1.95489 1.86025 1.98415 1.86248 1.84240 1.93833 1.94183 1.82860 1.79865 1.97863 1.98152 1.93772 1.90662 1.93568 1.91936 1.89680 1.86634 1.81216 1.95122 1.93343 1.95857 1.93401 1.87543 1.97235 1.91992 1.91335 1.90764 1.88518 1.86184 1.87044 1.94732 1.91551 1.91117 1.95578 1.86479 1.86997 1.90651 1.90347 1.95020 1.96157 1.87152 1.95132 1.93102 1.81524 1.93269 1.91123 1.91890 1.93023 1.94474 1.96461 1.87388 1.86252 1.88355 1.90936 1.89008 1.91154 1.93991 1.93328 1.87888 2.02983 2.13838 2.11221 2.09942 2.12755 2.05615 1.93391 1.92014 1.95514 1.88089 1.88307 1.88841 2.17680 2.02253 2.08328 2.14957 2.10971 2.02380 1.90738 1.93805 1.91618 1.84272 1.92262 1.93563 2.12176 2.12721 2.03421 2.12861 2.13078 2.02380 -1.19039 0.80235 2.95032 -1.52775 0.63519 2.69487 3.11834 0.82407 -1.15567 -1.04291 2.94601 0.96627 1.09703 -1.19724 3.10621 1.35913 -0.72161 -2.87079 -0.66799 -2.74872 1.38528 -2.86513 1.33732 -0.81186 0.97004 -1.14960 3.08078 2.90142 0.78178 -1.27103 -1.19149 2.97205 0.91925 -3.07038 -0.98754 1.13125 1.30453 -2.89581 -0.77703 -0.94717 1.13567 -3.02873 1.01667 -3.10767 -1.06620 -3.11380 -0.95496 1.08651 -1.02300 1.13584 -3.10587 -0.60293 -2.71806 1.47392 -2.83108 1.33698 -0.75423 1.38305 -0.73208 -2.82328 -0.93476 3.09991 1.09315 -3.08756 0.94711 -1.05965 1.14232 -1.10620 -3.11296 -0.93312 -3.09513 1.06918 1.19432 -0.96769 -3.08656 -3.00258 1.11860 -1.00028 0.92827 -1.20906 3.03204 -3.12196 1.02389 -1.01819 -1.09829 3.04757 1.00549 -0.90470 1.18725 -3.03239 -3.13480 -1.04285 1.02069 1.11294 -3.07829 -1.01475 -1.70434 2.46340 0.42306 0.37397 -1.74148 2.50136 2.52122 0.40577 -1.63456 -2.70451 0.44938 1.46253 -1.66677 -0.58238 2.57150 -0.94857 1.19560 -3.06833 1.16358 -2.97544 -0.95618 -3.08207 -0.93790 1.08136 0.13114 2.21878 -1.95942 2.24134 -1.95421 0.15077 -1.94531 0.14232 2.24731 0.97913 -2.08318 -1.13580 2.08508 3.08141 0.01909 1.16448 -3.04059 -0.93940 -3.05094 -0.97282 1.12837 -0.92921 1.14891 -3.03309 2.07636 -1.10212 0.00047 3.10517 -2.09280 1.01190 -1.20265 2.96374 0.91936 0.97095 -1.14584 3.09297 3.08530 0.96851 -1.07587 -1.03146 2.03214 1.05490 -2.16469 -3.14030 -0.07671 -0.02687 3.13053 -3.08552 0.07188 1.98022 -2.27714 -0.13031 -1.17387 0.85195 2.99879 -0.01244 3.12340 -3.11595 0.01989 -3.12848 0.01373 -0.00198 3.14023 -3.13499 0.00599 0.01207 -3.13014 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-0.00006 0.00019 -0.00003 -0.00007 0.00012 0.00000 -0.00001 -0.00007 -0.00008 -0.00007 0.00000 0.00001 0.00009 0.00005 -0.00001 0.00002 0.00001 0.00003 -0.00021 0.00016 0.00002 -0.00002 0.00016 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00014 0.00002 -0.00001 0.00003 -0.00007 0.00002 0.00019 0.00002 0.00006 0.00000 0.00005 0.00019 0.00004 -0.00001 -0.00002 0.00009 0.00009 -0.00003 -0.00003 -0.00008 -0.00003 -0.00012 0.00010 0.00006 0.00006 -0.00011 0.00003 -0.00006 0.00001 0.00011 0.00015 -0.00013 -0.00008 -0.00006 -0.00008 0.00014 -0.00005 0.00006 0.00001 0.00008 -0.00001 0.00002 -0.00006 -0.00001 -0.00003 -0.00014 0.00005 -0.00005 0.00002 0.00013 -0.00001 0.00004 -0.00022 0.00014 0.00012 0.00000 -0.00008 -0.00007 -0.00008 -0.00004 0.00009 0.00011 -0.00001 -0.00027 -0.00006 -0.00015 0.00026 -0.00002 0.00025 0.00003 -0.00003 0.00013 -0.00019 0.00014 -0.00007 0.00027 0.00002 -0.00009 -0.00020 -0.00005 0.00005 -0.00005 0.00010 -0.00013 0.00007 0.00003 -0.00001 -0.00028 0.00001 -0.00006 0.00021 0.00010 0.00002 -0.00004 0.00002 -0.00001 -0.00003 -0.00003 0.00005 -0.00006 0.00001 0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00014 0.00013 0.00003 0.00006 -0.00010 0.00011 0.00026 0.00000 -0.00020 -0.00025 0.00006 0.00005 0.00010 -0.00015 0.00008 0.00003 -0.00010 -0.00009 -0.00012 -0.00015 0.00325 0.00321 0.00323 -0.00019 -0.00026 -0.00036 -0.00014 -0.00020 -0.00030 -0.00013 -0.00020 -0.00030 -0.00006 -0.00006 0.00002 -0.00022 -0.00021 -0.00014 -0.00008 -0.00008 0.00000 0.00024 0.00027 0.00028 0.00040 0.00043 0.00044 0.00024 0.00027 0.00028 -0.00039 -0.00027 -0.00031 -0.00044 -0.00032 -0.00036 -0.00032 -0.00020 -0.00024 0.00003 0.00018 0.00016 0.00011 0.00026 0.00024 0.00008 0.00023 0.00022 0.00049 0.00043 0.00058 0.00052 0.00046 0.00061 0.00061 0.00056 0.00070 -0.00012 0.00005 0.00000 -0.00020 -0.00002 -0.00007 -0.00010 0.00007 0.00002 0.00002 -0.00007 0.00004 0.00005 -0.00004 0.00007 -0.00008 -0.00017 -0.00006 0.00023 0.00022 0.00030 0.00004 0.00003 0.00011 0.00006 0.00005 0.00013 -0.00010 0.00001 0.00018 0.00008 0.00020 0.00037 0.00003 0.00014 0.00031 0.00027 0.00050 0.00053 0.00033 0.00056 0.00059 0.00027 0.00050 0.00053 0.00035 0.00042 0.00024 0.00030 0.00034 0.00040 -0.00021 -0.00029 -0.00019 -0.00022 -0.00031 -0.00020 -0.00015 -0.00023 -0.00013 -0.00052 -0.00066 -0.00078 -0.00069 -0.00082 -0.00095 -0.00071 -0.00084 -0.00097 0.00071 0.00117 0.00079 0.00126 0.00033 0.00080 0.00021 0.00020 0.00027 0.00000 -0.00001 0.00006 0.00027 0.00026 0.00033 -0.00119 -0.00125 -0.00074 -0.00080 -0.00120 -0.00126 0.00009 -0.00001 -0.00001 0.00031 0.00022 0.00022 0.00015 0.00005 0.00006 -0.00083 -0.00129 -0.00087 -0.00132 -0.00064 -0.00109 -0.00031 -0.00016 0.00017 0.00033 -0.00091 -0.00094 -0.00068 -0.00098 -0.00100 -0.00075 0.00018 0.00005 0.00025 0.00012 -0.00068 -0.00031 -0.00082 -0.00046 0.00075 0.00038 0.00087 0.00050 2.79978 1.87081 2.79064 1.87597 2.38288 2.41045 2.95374 3.01620 2.91980 2.93481 2.91330 2.92448 2.10521 2.95507 2.93096 2.09833 2.93875 3.02548 2.10334 2.95636 2.91614 2.93648 2.09197 2.09373 2.96052 2.08495 2.09123 2.09114 2.08920 2.89207 2.96407 2.86844 2.08432 2.08788 2.93088 2.08596 2.08706 2.08512 2.08278 2.86314 2.09266 2.08682 2.59049 2.86528 2.08597 2.08598 2.08551 2.57662 2.07509 2.79743 2.07406 2.08853 2.08698 2.08069 2.80044 2.07138 1.89558 1.89909 1.73119 1.89769 1.96312 2.02453 1.91354 1.92712 1.97648 1.81800 1.87768 2.08661 1.82601 1.86889 1.89797 1.94257 1.90234 1.95281 1.91136 1.85588 1.94930 1.95481 1.86039 1.98410 1.86254 1.84241 1.93842 1.94182 1.82863 1.79860 1.97862 1.98149 1.93758 1.90667 1.93563 1.91938 1.89693 1.86633 1.81220 1.95101 1.93357 1.95869 1.93401 1.87535 1.97228 1.91984 1.91331 1.90773 1.88529 1.86184 1.87018 1.94726 1.91536 1.91143 1.95575 1.86504 1.87000 1.90648 1.90360 1.95001 1.96171 1.87145 1.95159 1.93105 1.81516 1.93249 1.91118 1.91895 1.93018 1.94484 1.96448 1.87395 1.86255 1.88354 1.90909 1.89009 1.91147 1.94012 1.93338 1.87890 2.02979 2.13840 2.11219 2.09940 2.12752 2.05620 1.93385 1.92016 1.95518 1.88091 1.88304 1.88844 2.17681 2.02239 2.08341 2.14961 2.10977 2.02370 1.90749 1.93831 1.91618 1.84252 1.92237 1.93569 2.12181 2.12731 2.03405 2.12869 2.13080 2.02370 -1.19048 0.80223 2.95017 -1.52450 0.63840 2.69810 3.11815 0.82381 -1.15602 -1.04304 2.94580 0.96597 1.09690 -1.19744 3.10591 1.35907 -0.72166 -2.87077 -0.66821 -2.74893 1.38514 -2.86521 1.33724 -0.81186 0.97028 -1.14932 3.08106 2.90181 0.78221 -1.27059 -1.19126 2.97233 0.91952 -3.07077 -0.98781 1.13094 1.30409 -2.89613 -0.77738 -0.94749 1.13547 -3.02896 1.01670 -3.10749 -1.06604 -3.11370 -0.95471 1.08675 -1.02291 1.13607 -3.10566 -0.60244 -2.71762 1.47450 -2.83056 1.33744 -0.75362 1.38366 -0.73152 -2.82258 -0.93489 3.09996 1.09315 -3.08776 0.94709 -1.05972 1.14221 -1.10612 -3.11294 -0.93310 -3.09520 1.06921 1.19437 -0.96772 -3.08649 -3.00266 1.11843 -1.00034 0.92850 -1.20884 3.03234 -3.12193 1.02392 -1.01808 -1.09822 3.04762 1.00562 -0.90480 1.18726 -3.03222 -3.13472 -1.04266 1.02106 1.11297 -3.07815 -1.01444 -1.70406 2.46390 0.42359 0.37430 -1.74092 2.50195 2.52149 0.40627 -1.63404 -2.70415 0.44979 1.46277 -1.66647 -0.58204 2.57190 -0.94878 1.19531 -3.06852 1.16336 -2.97574 -0.95638 -3.08221 -0.93813 1.08123 0.13062 2.21812 -1.96020 2.24064 -1.95504 0.14982 -1.94602 0.14148 2.24634 0.97984 -2.08201 -1.13500 2.08633 3.08174 0.01989 1.16469 -3.04039 -0.93913 -3.05093 -0.97283 1.12843 -0.92893 1.14917 -3.03276 2.07518 -1.10337 -0.00027 3.10437 -2.09400 1.01064 -1.20257 2.96373 0.91936 0.97127 -1.14562 3.09319 3.08545 0.96856 -1.07581 -1.03229 2.03085 1.05404 -2.16601 -3.14094 -0.07780 -0.02718 3.13037 -3.08535 0.07221 1.97931 -2.27807 -0.13099 -1.17485 0.85095 2.99804 -0.01226 3.12345 -3.11570 0.02001 -3.12915 0.01342 -0.00280 3.13978 -3.13424 0.00637 0.01294 -3.12964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000014 0.005048 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.249476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 22 22 23 23 23 24 24 9 47 15 48 19 25 6 9 10 16 7 11 26 8 15 27 12 13 28 14 19 12 29 30 14 31 32 33 34 18 20 21 35 36 17 37 38 39 40 18 41 42 22 23 43 44 45 24 46 25 49 50 51 52 25 53 1.4816 0.99 1.4769 0.9927 1.261 1.2757 1.5631 1.5961 1.5451 1.5531 1.5416 1.5476 1.1141 1.5637 1.551 1.1104 1.5551 1.601 1.113 1.5645 1.5432 1.554 1.107 1.108 1.5666 1.1033 1.1066 1.1066 1.1056 1.5304 1.5686 1.5178 1.103 1.1049 1.5509 1.1039 1.1044 1.1034 1.1021 1.5151 1.1074 1.1043 1.3708 1.5163 1.1038 1.1039 1.1036 1.3635 1.0981 1.4802 1.0975 1.1052 1.1044 1.101 1.4818 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 9 15 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 13 1 1 1 5 5 14 5 5 5 12 12 29 6 6 6 14 14 31 8 8 8 10 10 33 8 8 8 18 18 20 9 9 9 11 11 35 2 2 2 7 7 17 5 5 5 38 38 39 15 15 15 18 18 41 13 13 17 3 3 9 13 13 13 43 43 44 13 13 24 18 18 25 19 19 19 50 50 51 21 21 25 4 4 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 47 48 9 10 16 10 16 16 7 11 26 11 26 26 8 15 27 15 27 27 12 13 28 13 28 28 5 14 19 14 19 19 12 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 18 20 21 20 21 21 11 35 36 35 36 36 7 17 37 17 37 37 38 39 40 39 40 40 18 41 42 41 42 42 17 22 22 9 23 23 43 44 45 44 45 45 24 46 46 25 49 49 50 51 52 51 52 52 25 53 53 22 24 24 108.6089 108.8111 99.1846 108.7241 112.4804 115.9986 109.6422 110.4177 113.251 104.1584 107.5793 119.5507 104.6291 107.0782 108.7492 111.3003 108.9897 111.8793 109.5206 106.3386 111.6899 112.0071 106.5843 113.6832 106.7122 105.5615 111.0582 111.2589 104.7713 103.0553 113.367 113.5328 111.0229 109.2412 110.9065 109.9713 108.6787 106.9333 103.829 111.797 110.7773 112.2179 110.8106 107.4541 113.0072 110.0034 109.6269 109.3 108.0127 106.6756 107.1684 111.5733 109.7508 109.5018 112.0578 106.8446 107.1417 109.2351 109.0607 111.7383 112.3897 107.23 111.8024 110.6395 104.0058 110.7349 109.5056 109.945 110.5942 111.4256 112.564 107.3653 106.7145 107.9194 109.3985 108.2936 109.5229 111.1485 110.7689 107.6519 116.3006 122.52 121.0205 120.2881 121.8996 117.8085 110.8049 110.016 112.021 107.7671 107.892 108.198 124.7214 115.8823 119.3632 123.1616 120.8775 115.9552 109.2847 111.0421 109.7891 105.5801 110.158 110.9037 121.5677 121.8801 116.5514 121.9603 122.0845 115.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 47 47 47 48 48 48 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 12 12 12 28 28 28 1 1 1 5 5 5 19 19 19 1 1 5 5 14 14 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 2 2 2 7 7 7 37 37 37 15 15 41 41 42 42 13 13 17 17 3 3 3 9 9 9 13 13 46 46 18 18 49 49 21 21 53 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 9 9 9 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 14 19 7 17 37 7 11 26 7 11 26 7 11 26 1 14 19 1 14 19 1 14 19 12 29 30 12 29 30 12 29 30 38 39 40 38 39 40 38 39 40 8 15 27 8 15 27 8 15 27 14 31 32 14 31 32 14 31 32 12 13 28 12 13 28 12 13 28 2 17 37 2 17 37 2 17 37 10 33 34 10 33 34 10 33 34 18 20 21 18 20 21 18 20 21 11 35 36 11 35 36 11 35 36 3 23 3 23 3 23 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 17 22 17 22 17 22 43 44 45 43 44 45 43 44 45 24 46 24 46 24 46 18 41 42 18 41 42 18 41 42 13 22 13 22 13 22 25 49 25 49 50 51 52 50 51 52 25 53 25 53 4 24 4 24 4 22 4 -68.2041 45.9712 169.0407 -87.5339 36.3938 154.4044 178.6676 47.2156 -66.215 -59.7543 168.7937 55.3632 62.8553 -68.5967 177.9728 77.8723 -41.3449 -164.4841 -38.2729 -157.4901 79.3707 -164.1599 76.6229 -46.5163 55.5792 -65.8671 176.5157 166.2389 44.7927 -72.8245 -68.2676 170.2861 52.6689 -175.9196 -56.5817 64.8159 74.7441 -165.918 -44.5204 -54.2688 65.0692 -173.5333 58.2512 -178.0564 -61.0887 -178.4077 -54.7153 62.2524 -58.6136 65.0788 -177.9535 -34.5454 -155.7331 84.4495 -162.209 76.6032 -43.2142 79.2428 -41.9449 -161.7623 -53.5579 177.6118 62.633 -176.9043 54.2654 -60.7134 65.4499 -63.3804 -178.3592 -53.4639 -177.3379 61.2594 68.4297 -55.4443 -176.847 -172.035 64.0909 -57.3118 53.1858 -69.2741 173.7231 -178.8754 58.6647 -58.338 -62.9272 174.6129 57.6101 -51.8357 68.0242 -173.7434 -179.6109 -59.751 58.4814 63.7669 -176.3733 -58.1409 -97.6513 141.1424 24.2396 21.4267 -99.7796 143.3176 144.4555 23.2492 -93.6536 -154.9568 25.7473 83.7967 -95.4991 -33.3681 147.336 -54.3491 68.5027 -175.8023 66.6682 -170.4799 -54.7849 -176.5895 -53.7377 61.9573 7.5139 127.1266 -112.2666 128.419 -111.9683 8.6386 -111.4582 8.1545 128.7613 56.1002 -119.3575 -65.0763 119.466 176.5517 1.094 66.72 -174.2129 -53.8236 -174.8058 -55.7387 64.6506 -53.2395 65.8276 -173.7831 118.9669 -63.1469 0.0271 177.9134 -119.9088 57.9775 -68.9069 169.8097 52.6757 55.6315 -65.6519 177.214 176.7748 55.4914 -61.6427 -59.0981 116.4328 60.4416 -124.0275 -179.926 -4.3951 -1.5395 179.3664 -176.7875 4.1185 113.4582 -130.4704 -7.466 -67.258 48.8134 171.8178 -0.7127 178.9577 -178.5306 1.1398 -179.2486 0.7869 -0.1133 179.9221 -179.6214 0.3431 0.6915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,20,16,24,12,11,21,10,14,22,17,19,18,25,8,6,15,7,13,5,9,3,4,2,1/CRV:4.3,7.3,10.3,12.3,13.3,14.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s8;s9s11;s2s7;s5;s15;s13s17;s3s9;s13;s13;s18;s19;s21;s4s22s24;s6;s7;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s1;s2;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5345040 0.1254182 0.1157948 -9.97967 -9.96393 -9.96087 -9.94468 -9.93647 -9.92899 -9.92595 -9.91973 -9.91646 -9.91482 -9.91141 -9.91061 -9.90894 -9.90835 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0.05927 0.15140 0.30914 0.16160 -0.18504 0.15713 0.60032 0.01045 0.29600 0.11541 -0.13642 -0.12674 -0.21248 0.69298 0.39971 0.19315 0.36945 0.01205 -0.09218 0.24635 0.26612 0.02130 0.66195 0.08398 -0.38252 -0.05401 0.05946 -0.03243 -0.02197 -0.00936 -0.04692 0.00372 0.01564 -0.00732 0.00781 0.00644 0.00337 0.00320 0.00138 -0.00155 0.00006 0.00209 -0.00045 0.00003 -0.00081 -0.00154 0.00157 0.00452 -0.00451 0.00055 0.00785 -0.00469 0.01308 0.00120 -0.00028 -0.00006 0.00021 -0.00001 0.00012 -0.00002 -0.00023 0.00016 0.00253 0.00006 0.00023 -0.00077 -0.00095 -0.00011 0.00311 0.00003 0.00053 0.00055 0.00184 -0.00013 -0.00066 -0.00107 -0.00019 0.00004 0.00004 0.00002 0.00000 0.00002 -0.00086 0.01481 -0.00336 0.00090 -0.00481 0.00373 0.00672 0.00163 0.00266 -0.00613 -0.00528 -0.00409 -0.00280 -0.00073 -0.00220 -0.00179 0.00323 -0.00163 0.00715 0.00185 -0.00562 -0.02300 -0.01002 0.00036 -0.00568 0.03681 -0.01365 -0.00903 -0.02306 0.01129 0.06138 -0.00816 0.03274 0.00471 -0.00594 -0.05688 0.05771 -0.00505 -0.04490 0.01066 0.03159 0.08491 0.00257 -0.03393 0.03196 0.04173 0.04558 0.02699 0.01943 -0.01567 -0.04125 0.05197 0.00555 0.02031 -0.02060 0.00812 0.05003 -0.03371 0.00118 0.02824 -0.04351 0.02393 -0.00542 -0.00871 0.00245 0.00168 -0.00019 0.04755 0.00735 -0.00503 0.01208 -0.04575 0.03145 -0.08379 0.04095 -0.29091 0.12014 0.24897 -0.21193 -0.21919 -0.13930 -0.15906 -0.11204 -0.00179 -0.21990 0.33824 -0.08888 -0.03121 0.44641 -0.14125 -0.15028 -0.05630 -0.35543 -0.20200 -0.17898 0.40638 -0.03206 0.49992 0.03559 -0.18311 0.00631 0.26595 -0.00948 -0.01152 0.08240 0.11297 -0.18278 -0.12659 -0.13393 -0.22114 0.14706 -0.25814 -0.24945 0.04013 -0.03648 0.08659 -0.05596 -0.01452 -0.31404 0.11849 -0.38991 -0.24782 -0.07172 0.56958 -0.39325 0.21913 0.17065 0.16836 -0.04996 0.40053 0.73920 -0.13330 -0.68917 -0.98601 0.10240 0.71971 0.60217 -1.42563 -0.09609 -0.16345 -0.10458 0.79383 0.07028 -0.08106 0.23441 0.47418 -0.73543 -0.10147 0.46914 -0.09513 0.21497 1.62197 0.38777 -0.82609 -0.03888 -0.03952 1.07645 0.04147 1.05450 0.79156 0.13133 0.32073 -0.89102 0.38231 -0.60696 -0.01374 0.77542 0.42881 0.26492 0.42276 0.45205 0.64971 0.17475 -0.03378 0.61994 -0.10322 0.25280 0.07383 0.61245 0.31217 0.64873 1.45625 -1.70395 -0.21823 -1.56330 0.31403 -0.54984 0.14837 0.40204 -0.36851 0.55123 -0.15871 -0.29765 -0.46941 0.06134 0.02891 -0.36175 -0.21730 0.03914 -0.67284 -0.43568 -0.15786 -0.24756 -0.51030 -0.02650 0.28879 -0.28944 -0.08946 -0.10036 0.97932 0.20979 0.33150 -0.28529 -0.59382 0.46919 -0.51785 0.69017 -0.11631 0.50856 -1.19789 0.17101 0.98728 0.43501 0.07005 0.19444 -0.55911 -0.25357 -0.57162 0.40015 -0.64627 -1.81320 -0.11140 -1.07572 -0.74827 0.15990 0.36998 0.67901 -2.18262 -0.91871 -0.52307 -1.02983 -0.37438 0.38698 -0.60238 -0.38195 -0.05884 -2.22212 -0.30703 1.56602 0.19736 -0.58957 0.24995 0.13958 0.08717 0.14684 0.05087 -0.08351 0.05461 -0.11593 -0.09754 -0.07245 -0.06564 -0.00966 -0.01036 0.00677 -0.03614 0.00768 0.00745 -0.01696 0.00460 -0.01403 -0.02689 0.02569 -0.00078 -0.02197 0.05274 -0.04961 -0.00922 0.00461 -0.00319 0.00107 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.3552 0.9813 -1.3723 2.1639 -207.6256 -145.0424 -148.7499 -2.8858 -16.4416 1.5732 -40.4863 22.0969 18.3894 -2.8858 -16.4416 1.5732 -104.1898 37.1610 28.1915 8.7493 -9.3119 -10.5252 17.4518 -5.7406 -4.6855 4.9814 -12244.0107 -1923.1375 -949.4474 -180.0706 -618.1783 53.6036 42.4687 -8.5752 -23.8272 -1752.1293 -1899.8906 -486.7465 -22.4500 6.4994 29.1330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,20,16,24,12,11,21,10,14,22,17,19,18,25,8,6,15,7,13,5,9,3,4,2,1/CRV:4.3,7.3,10.3,12.3,13.3,14.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s8;s9s11;s2s7;s5;s15;s13s17;s3s9;s13;s13;s18;s19;s21;s4s22s24;s6;s7;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s1;s2;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5064948 0.1237651 0.1162433 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= 285 288 288 288 289 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 21321 NPrTT= 107562 LenC2= 18770 LenP2D= 59265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.44D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 291 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.87855812250 -1116.07176972018 -0.193211597678 -1116.26805573451 -0.196286014330 -1112.53539007212 3.732665662390 -1115.99942351396 -3.464033441843 -1116.38752679852 -0.388103284563 -1116.42010259854 -0.032575800019 -1116.42438347321 -0.004280874663 -1116.42498073222 -0.000597259013 -1116.42501334943 -0.000032617214 -1116.42571782531 -0.000704475880 -1116.42572942669 -0.000011601380 -1116.42572335002 0.000006076674 -1116.42573096852 -0.000007618496 -1116.42573126197 -0.000000293454 -1116.42573127174 -0.000000009772 -1116.42573127302 -0.000000001282 -1116.42573127311 -0.000000000085 -1116.42573127313 -0.000000000019 -1116.42573127 19 1.112047620953e+03 -7.417497512355e+03 2.781315152803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.33159974e-01 3.86065094e-01 -5.39910595e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 6 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 -0.002643954 0.008193071 0.026169261 -0.005429892 -0.013327217 0.023614980 -0.041830289 -0.025497313 -0.056455506 0.080073161 -0.002345336 0.033257783 -0.000125591 -0.000362195 0.004432339 -0.003010721 0.000378941 -0.002452348 -0.002545630 -0.002790992 -0.000902923 -0.002105879 -0.000887390 -0.000775682 -0.004250000 -0.002542297 -0.004810840 -0.004143245 0.004265244 0.004482669 0.005886735 -0.008315318 -0.000011686 0.000686361 0.008040417 0.000247174 0.011966830 0.000960494 0.010301297 -0.009010805 -0.006099535 -0.009058629 -0.004463885 -0.005170203 -0.018573177 0.001784385 -0.006551923 -0.006743422 0.004860066 -0.013805695 -0.009771582 -0.018132459 0.001249978 -0.008263042 0.038435899 0.015906988 0.044422672 -0.002121276 0.001703216 -0.009638721 -0.022782826 -0.001714412 -0.011424109 0.021468880 0.002726734 0.012023609 -0.010949635 0.013441599 0.013512296 0.022947151 -0.000413279 0.011017525 -0.072675358 0.004037022 -0.029734245 -0.000815979 0.001923606 -0.005899191 0.001214160 -0.003041761 0.007134090 -0.000843475 0.000922010 -0.003598777 0.001160544 -0.001586189 -0.000849963 0.000640666 0.001842408 -0.001708734 0.001142616 -0.000478314 0.000116200 0.000871255 0.001190577 -0.003238586 -0.000059067 -0.000675932 0.001066845 -0.002450813 -0.001324956 0.000176421 0.001502688 0.002106165 0.001684664 -0.000610541 0.001833658 0.002856083 0.003550542 0.008599636 -0.002866535 -0.002778861 0.005538521 0.000130754 0.002653841 0.001783945 -0.003544559 -0.001951080 -0.002177127 -0.001357866 -0.003674664 0.001059700 -0.000259556 -0.001775924 0.004566774 0.000441128 -0.001556279 0.004712589 -0.000741976 0.003981679 -0.000024707 -0.000178533 -0.002118149 -0.003758284 -0.003198173 0.001717290 0.003585858 -0.000626699 0.004692909 -0.004538908 0.002990345 0.007194441 0.006768993 0.004546331 0.000083242 -0.004753145 -0.000678337 0.002354513 -0.000782636 -0.002278322 0.005238719 0.002376634 -0.001227341 -0.002096632 -0.001030833 -0.004578091 0.000844339 0.004281121 0.000822685 0.080073161 0.013675303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.44711350454 -1116.44712854182 -0.000015037281 -1116.44712782733 0.000000714488 -1116.44712874234 -0.000000915010 -1116.44712877919 -0.000000036848 -1116.44712878855 -0.000000009354 -1116.44712879023 -0.000000001680 -1116.44712879040 -0.000000000178 -1116.44712879043 -0.000000000024 -1116.44712879 9 1.110836327852e+03 -7.369876769016e+03 2.758252074717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771049 -18.770551 -18.759495 -18.745971 -9.991368 -9.984511 -9.969261 -9.968180 -9.952662 -9.946646 -9.934386 -9.931500 -9.926452 -9.923495 -9.920660 -9.920318 -9.919866 -9.914196 -9.912483 -9.910875 -9.903616 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0.964856 0.976946 0.991397 1.003748 1.007306 1.010192 1.023603 1.032174 1.046420 1.057069 1.062135 1.070892 1.073673 1.090892 1.105939 1.113971 1.119014 1.125753 1.142369 1.146337 1.153720 1.158864 1.177947 1.195071 1.197636 1.205768 1.226385 1.236196 1.254030 1.259083 1.264759 1.294773 1.314565 1.337419 1.352522 1.366560 1.392887 1.425793 1.444936 1.502999 1.523240 1.602559 1.644652 1.706883 1.731062 1.755336 1.825007 22.340475 22.433503 22.508920 22.534924 22.544412 22.570534 22.597867 22.605283 22.617226 22.618542 22.640447 22.646644 22.656608 22.678585 22.689930 22.697977 22.712805 22.736472 22.751620 22.758130 22.767301 41.520914 41.559442 41.564426 41.576713 29.117073 29.118154 29.116638 29.117464 15.955203 15.956238 15.958786 15.959250 15.957631 15.954486 15.954057 15.958223 15.958160 15.954748 15.953680 15.955840 15.952842 15.955966 15.955924 15.956747 15.956554 15.957229 15.956348 15.954255 15.955371 2.562005 2.485755 2.559001 2.608835 1.407333 1.410976 1.529675 1.470866 1.433359 1.569312 1.574750 1.514227 1.468089 1.429447 1.537459 1.428690 1.498206 1.349752 1.529747 1.433710 1.423051 1.482600 1.237241 1.672047 1.401613 1.176323 1.235849 1.253011 1.384502 1.093847 1.338814 1.262941 1.155658 1.131120 1.293081 1.194707 1.162039 1.239875 1.156469 1.362193 1.240006 1.396841 1.600233 1.491109 1.491707 1.378855 1.353435 1.374867 1.339570 1.581172 1.378673 1.356622 1.441091 1.420363 1.546430 1.508683 1.620246 1.649528 1.479719 1.704199 1.590410 1.582711 1.224655 1.705556 2.171848 2.105539 2.316281 2.362769 1.857949 2.065773 1.404705 1.411274 1.475952 1.810404 1.171976 1.149716 1.416890 1.274374 1.230124 1.302875 1.298142 1.285184 1.171559 1.256962 1.243476 1.553239 1.360121 1.178565 1.207426 1.251956 1.241660 1.287752 1.237860 1.426308 1.295553 1.534032 1.347227 1.469944 1.390634 1.292255 1.402792 1.361813 1.207241 1.434337 1.466478 1.483367 1.490203 1.479694 1.484585 1.541670 1.383659 1.507498 1.533299 1.647978 1.416390 1.451800 1.548976 1.721295 1.562895 1.666340 1.741142 1.708058 1.304683 1.803361 1.602383 1.475083 1.808091 1.621385 1.461988 1.573366 1.494846 1.709421 2.006340 1.880740 2.041241 1.654505 1.731102 2.015748 1.737769 1.984868 2.095600 2.001405 2.316079 2.105339 2.269154 2.342256 1.991106 1.906726 2.265904 1.903715 2.615528 1.763732 2.281903 2.059564 1.900669 2.091079 2.329349 2.270891 1.944409 2.175448 2.155890 2.392458 1.986912 2.205440 2.060715 2.386107 2.042612 2.226481 2.227355 2.206980 1.972681 2.064762 2.284844 2.109925 2.232932 2.177617 2.080835 2.176947 2.403916 2.302161 2.148255 2.198329 2.078232 2.289714 2.072981 2.177809 2.169389 2.248252 2.350538 2.514658 2.298495 2.439657 2.525219 2.601155 2.550019 2.361277 2.574872 2.731970 2.682013 2.756346 2.753672 2.822959 2.900990 2.770698 2.864003 2.824860 2.992436 2.883215 3.007729 2.828966 2.980061 2.827863 2.930752 2.955794 2.923488 2.971034 2.895552 2.921619 2.782271 2.867005 2.855109 2.934361 2.686472 2.642052 2.782481 2.871229 2.787726 2.709711 2.802686 2.839953 2.757403 2.823123 2.823516 2.863600 2.970078 2.933692 2.814734 2.783776 2.775491 2.742785 2.882922 2.865594 3.009161 2.891531 2.869781 2.915290 2.998968 3.325192 3.091433 3.254413 3.392203 3.364210 5.186726 5.154786 4.903623 5.175348 57.413714 57.418975 57.414722 57.393526 57.409918 57.408106 57.403129 57.402271 57.391389 57.405478 57.393234 57.403612 57.385506 57.399383 57.402626 57.381216 57.397651 57.395569 57.406318 57.395778 57.395231 105.847039 105.842184 105.842425 105.843489 1.110836327852D+03 PT15188S 2018-01-17T07:04:09.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85945 0.93723 0.92440 1.23379 1.23614 0.99816 0.44404 0.44415 0.25915 1.13228 0.85951 0.94239 0.89701 1.27095 1.19668 0.99945 0.45837 0.42304 0.23965 1.13245 0.85919 0.97271 0.85247 1.13674 1.23247 1.03702 0.31912 0.37776 0.25630 1.13244 0.85921 0.97399 0.83717 1.07138 1.34637 0.98594 0.21904 0.44675 0.32776 1.17435 0.81379 0.71927 0.53196 0.84239 0.87332 0.86690 -0.05089 -0.01881 -0.11464 1.17432 0.81387 0.71578 0.60599 0.87091 0.85694 0.89049 0.02327 0.04058 0.11247 1.17428 0.81385 0.71617 0.63139 0.87275 0.86238 0.90044 0.06184 0.02387 0.14998 1.17435 0.81393 0.71805 0.60010 0.84499 0.87101 0.89059 -0.01402 0.07847 0.16763 1.17445 0.81370 0.73878 0.55650 0.90958 0.89866 0.71534 0.03523 0.01151 -0.02760 1.17426 0.81406 0.71802 0.65704 0.86501 0.89179 0.91440 0.10911 0.14801 0.23248 1.17424 0.81416 0.71903 0.64616 0.85383 0.90212 0.92149 0.08941 0.18406 0.27183 1.17424 0.81408 0.71691 0.66859 0.87173 0.88353 0.91739 0.10293 0.16943 0.19296 1.17428 0.81374 0.71804 0.62348 0.87903 0.86854 0.86547 0.05068 -0.12516 -0.02324 1.17425 0.81413 0.71781 0.65192 0.89626 0.84521 0.93677 0.14779 0.09171 0.29939 1.17442 0.81397 0.73656 0.59388 0.90218 0.93057 0.72061 0.05818 0.19871 0.03138 1.17417 0.81420 0.71958 0.73897 0.93258 0.93003 0.87611 0.23849 0.27257 0.15866 1.17421 0.81405 0.71764 0.71603 0.88813 0.89506 0.91850 0.17024 0.14904 0.26041 1.17444 0.81374 0.75603 0.36221 0.90637 0.89392 0.76524 -0.12583 -0.22568 0.12118 1.17459 0.81365 0.79762 0.32544 0.82043 0.87405 0.78464 0.12079 0.07489 0.07396 1.17420 0.81420 0.72264 0.72329 0.93934 0.93375 0.85315 0.26638 0.23600 0.13588 1.17444 0.81384 0.75814 0.48023 0.91172 0.91382 0.76621 0.04713 0.11752 0.16218 1.17436 0.81386 0.74744 0.62514 0.90923 0.92216 0.80484 0.19930 0.25366 0.23187 1.17414 0.81423 0.72548 0.71081 0.93317 0.88403 0.94398 0.22375 0.15856 0.23154 1.17439 0.81393 0.75276 0.58007 0.90819 0.91498 0.80178 0.12303 0.14886 0.21940 1.17451 0.81387 0.79219 0.33139 0.85645 0.93333 0.73422 0.07046 -0.00148 0.14239 0.51234 0.27327 0.51338 0.25687 0.51274 0.25362 0.51200 0.25963 0.51702 0.27644 0.51549 0.24046 0.51788 0.24514 0.51675 0.25762 0.51661 0.27001 0.50756 0.22095 0.51313 0.25228 0.51625 0.23200 0.51488 0.25516 0.51905 0.25496 0.51285 0.22642 0.50838 0.26045 0.50783 0.23092 0.51459 0.25297 0.51163 0.23539 0.51673 0.25305 0.51893 0.23705 0.49032 0.16519 0.49269 0.16545 0.51343 0.21180 0.49845 0.21487 0.50766 0.25540 0.50778 0.24393 0.51304 0.23084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C 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 -0.468791 -0.419329 -0.176236 -0.200062 0.362350 -0.104609 -0.206948 -0.145109 0.173844 -0.524175 -0.576339 -0.511789 0.155138 -0.575226 -0.160455 -0.855364 -0.703323 0.558377 0.139941 -0.798817 -0.145228 -0.681867 -0.799707 -0.437410 0.152667 0.214393 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85940 0.94116 0.93661 1.20933 1.22887 1.00130 0.42236 0.43905 0.29705 1.13235 0.85945 0.94474 0.91587 1.17781 1.25692 1.00170 0.39115 0.47813 0.28667 1.13254 0.85913 0.97494 0.87889 1.12509 1.20776 1.03403 0.33808 0.39995 0.26730 1.13256 0.85912 0.97773 0.86729 1.01809 1.35007 0.98637 0.26529 0.46518 0.32056 1.17441 0.81381 0.71877 0.55022 0.83116 0.86981 0.85673 -0.03567 -0.03058 -0.10446 1.17433 0.81386 0.71566 0.61510 0.86495 0.85373 0.89830 0.02016 0.03970 0.10313 1.17430 0.81386 0.71703 0.63433 0.86848 0.85701 0.90128 0.05757 0.02006 0.15087 1.17439 0.81394 0.71832 0.62680 0.82383 0.86550 0.90041 -0.01509 0.06987 0.16095 1.17453 0.81371 0.73764 0.57645 0.89411 0.89488 0.70227 0.02950 0.03122 -0.01743 1.17428 0.81409 0.71795 0.66688 0.85897 0.88666 0.91698 0.11883 0.13871 0.22588 1.17427 0.81417 0.71863 0.65349 0.84663 0.89783 0.91911 0.09922 0.18264 0.25974 1.17426 0.81410 0.71734 0.67471 0.86460 0.88354 0.91516 0.10489 0.17034 0.19455 1.17433 0.81377 0.71737 0.63949 0.86819 0.86533 0.85778 0.05273 -0.13418 -0.01124 1.17428 0.81414 0.71899 0.65448 0.89123 0.83519 0.93613 0.15090 0.09415 0.28833 1.17447 0.81394 0.73627 0.60896 0.89364 0.93481 0.70338 0.06525 0.19472 0.03007 1.17420 0.81422 0.71943 0.73919 0.92633 0.93014 0.86433 0.22449 0.27515 0.15799 1.17422 0.81407 0.71815 0.72142 0.88270 0.89356 0.91773 0.16668 0.15007 0.26099 1.17449 0.81377 0.75475 0.41220 0.86959 0.89128 0.77915 -0.07281 -0.21259 0.09440 1.17469 0.81368 0.79616 0.36556 0.80861 0.83510 0.79058 0.11784 0.09304 0.06276 1.17424 0.81423 0.72228 0.73213 0.93472 0.92897 0.84052 0.25882 0.23743 0.13530 1.17447 0.81388 0.75840 0.50504 0.87283 0.91900 0.77912 0.08235 0.11622 0.15343 1.17440 0.81390 0.74806 0.62383 0.87731 0.92251 0.81524 0.19206 0.23619 0.22752 1.17419 0.81424 0.72644 0.71791 0.93146 0.88259 0.92701 0.21948 0.17266 0.20381 1.17442 0.81397 0.75360 0.58229 0.87776 0.91845 0.81036 0.13950 0.13511 0.20212 1.17458 0.81392 0.79012 0.35582 0.81190 0.92800 0.74922 0.08489 -0.01552 0.13305 0.51537 0.27318 0.51624 0.25211 0.51322 0.24996 0.51124 0.25629 0.51498 0.27873 0.51541 0.24346 0.51578 0.25244 0.51685 0.25958 0.51690 0.26694 0.50930 0.21788 0.51173 0.25290 0.52059 0.22426 0.51101 0.25636 0.51511 0.26759 0.51150 0.23383 0.50958 0.26074 0.51123 0.22589 0.51135 0.25684 0.50923 0.24265 0.51307 0.26262 0.51605 0.24435 0.48699 0.16866 0.48485 0.16571 0.51034 0.21835 0.49937 0.23359 0.50548 0.24383 0.50633 0.25217 0.51009 0.23358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C 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 -0.467469 -0.444781 -0.217703 -0.242268 0.355801 -0.098919 -0.194793 -0.138927 0.163127 -0.519212 -0.565735 -0.513496 0.156438 -0.557822 -0.155503 -0.825469 -0.699596 0.495778 0.141996 -0.778650 -0.174730 -0.631030 -0.769797 -0.407587 0.174027 0.211452 0.231655 0.236823 0.232464 0.206293 0.241130 0.231774 0.223575 0.216161 0.272815 0.235367 0.255151 0.232635 0.217297 0.254670 0.229676 0.262878 0.231808 0.248117 0.224314 0.239601 0.344345 0.349435 0.271309 0.267043 0.250691 0.241499 0.256337 0.00000 -3.82221128e-01 2.44237128e-01 -1.03480622e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9715 0.6208 -2.6302 2.8718 -205.3750 -142.8199 -152.9613 -1.2670 -21.2976 2.2344 -38.3229 24.2322 14.0908 -1.2670 -21.2976 2.2344 -84.7793 29.2085 3.0615 15.6637 -12.1950 -34.6376 2.9875 -5.8474 -7.4088 -1.0198 -12107.8664 -1876.7994 -1132.8592 -77.6339 -841.3519 78.0490 34.5261 -74.6448 -22.4900 -1738.7092 -2014.3765 -509.8084 -9.9109 -8.0942 31.9302 0 -1116.4471288 9.238E-9 3.912E-5 -28.4921734,18.0160199,10.4761535,-0.9419624,-15.8342138,1.6611914 C01 [X(C21H28O4)] -0.3822211 0.2442371 -1.0348062 @ -0.000009066 -0.000008046 -0.000002503 0.000019663 -0.000032458 -0.000085944 -0.000040044 -0.000030000 -0.000044550 -0.000134521 0.000018877 -0.000058865 0.000027317 -0.000028261 -0.000033192 -0.000060581 -0.000000068 0.000026590 0.000036944 -0.000031034 -0.000065804 -0.000022038 0.000008592 0.000068376 0.000021194 -0.000021036 0.000043854 0.000023165 0.000018157 0.000011316 0.000015265 -0.000008067 -0.000018976 -0.000053429 0.000028031 -0.000002791 0.000060550 0.000020267 -0.000178109 -0.000004317 0.000019602 -0.000001617 -0.000049891 -0.000019696 0.000136134 0.000012983 0.000005399 0.000029484 0.000067037 0.000006039 -0.000073294 -0.000027055 0.000006480 0.000033343 -0.000006477 0.000025814 0.000046531 -0.000023149 -0.000015970 0.000104648 0.000028292 0.000021067 0.000073484 -0.000058165 -0.000014599 0.000000106 0.000023909 -0.000035659 -0.000034461 -0.000094668 0.000035301 -0.000018756 0.000234938 0.000001282 0.000073456 0.000003004 -0.000002869 -0.000020808 0.000011154 0.000006639 0.000015926 0.000012040 0.000004188 -0.000012515 -0.000004281 -0.000010693 0.000004192 -0.000009405 -0.000003048 0.000001921 0.000027440 -0.000011235 0.000001456 0.000003526 -0.000008771 -0.000001156 0.000006817 -0.000006299 -0.000006378 -0.000000506 0.000000285 0.000008532 0.000004593 -0.000000057 -0.000000352 -0.000001777 -0.000017357 -0.000003699 0.000003566 0.000021125 -0.000019086 -0.000008915 0.000007437 0.000010718 0.000011872 0.000003168 -0.000009484 -0.000002472 -0.000021434 0.000002172 -0.000016036 0.000005092 -0.000000238 -0.000001273 0.000008652 -0.000002587 -0.000012682 0.000024376 -0.000002388 0.000005447 0.000014162 -0.000005484 -0.000009132 0.000000432 -0.000016617 -0.000005177 0.000012350 -0.000020092 0.000001660 -0.000019032 -0.000003072 -0.000003386 0.000038601 -0.000001166 0.000015424 -0.000002525 -0.000004373 -0.000006690 -0.000009504 0.000016819 -0.000003097 -0.000011250 0.000022925 -0.000021169 -0.000008775 0.000001973 0.000011598 0.000016329 0.000014398 316.2222999999998 AuxInfo=1/0/N:23,20,16,24,12,11,21,10,14,22,17,19,18,25,8,6,15,7,13,5,9,3,4,2,1/CRV:4.3,7.3,10.3,12.3,13.3,14.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s8;s9s11;s2s7;s5;s15;s13s17;s3s9;s13;s13;s18;s19;s21;s4s22s24;s6;s7;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s1;s2;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000242498 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:23,20,16,24,12,11,21,10,14,22,17,19,18,25,8,6,15,7,13,5,9,3,4,2,1/CRV:4.3,7.3,10.3,12.3,13.3,14.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s8;s9s11;s2s7;s5;s15;s13s17;s3s9;s13;s13;s18;s19;s21;s4s22s24;s6;s7;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s1;s2;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3097.inp" -scrdir="/scratch/" chk=000242498-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 12 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 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000052 0.022003 0.004983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.635791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2384.3411835104 306 712 306 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H28O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,20,16,24,12,11,21,10,14,22,17,19,18,25,8,6,15,7,13,5,9,3,4,2,1/CRV:4.3,7.3,10.3,12.3,13.3,14.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s8;s9s11;s2s7;s5;s15;s13s17;s3s9;s13;s13;s18;s19;s21;s4s22s24;s6;s7;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s1;s2;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5064947 0.1237651 0.1162433 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= 21321 NPrTT= 107562 LenC2= 18770 LenP2D= 59265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.44D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.91433913096 -1116.09263668332 -0.178297552353 -1116.20190964244 -0.109272959123 -1112.81619643345 3.385713208992 -1116.02412457832 -3.207928144869 -1116.29591247069 -0.271787892373 -1116.38512581470 -0.089213344012 -1116.44339289306 -0.058267078362 -1116.44600721794 -0.002614324876 -1116.44662008062 -0.000612862686 -1116.44663056774 -0.000010487116 -1116.44716650873 -0.000535940989 -1116.44717661151 -0.000010102776 -1116.44717083844 0.000005773064 -1116.44717728965 -0.000006451209 -1116.44717758901 -0.000000299358 -1116.44717759571 -0.000000006696 -1116.44717759629 -0.000000000584 -1116.44717759639 -0.000000000100 -1116.44717759641 -0.000000000019 -1116.44717760 20 1.110836115679e+03 -7.369876369875e+03 2.758251893088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 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= 780000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 5.00D+02 1.38D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.62D+02 3.58D+00. 159 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 9.02D-01 5.30D-02. 159 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 5.86D-04 2.43D-03. 88 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 5.91D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 5.97D-12 1.23D-07. 1 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 4.01D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 732 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.677 -1.345 206.850 -28.144 5.622 189.360 504.591 -3.668 351.369 -116.671 13.580 397.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12549.300S 2018-01-17T07:56:53.000+01:00 -18.77105 -18.77055 -18.75949 -18.74597 -9.99137 -9.98451 -9.96926 -9.96818 -9.95267 -9.94665 -9.93439 -9.93151 -9.92645 -9.92350 -9.92066 -9.92032 -9.91987 -9.91420 -9.91249 -9.91088 -9.90362 -9.90144 -9.90084 -9.89404 -9.89003 -0.95819 -0.94008 -0.93889 -0.93605 -0.81273 -0.78878 -0.74240 -0.73791 -0.71180 -0.70186 -0.68405 -0.67378 -0.66167 -0.63940 -0.62353 -0.61317 -0.58659 -0.57003 -0.55545 -0.54779 -0.52896 -0.51348 -0.49790 -0.47103 -0.46801 -0.45554 -0.45166 -0.44162 -0.43650 -0.43171 -0.42278 -0.42147 -0.41258 -0.40682 -0.40285 -0.39055 -0.38768 -0.37936 -0.37578 -0.36861 -0.36747 -0.36622 -0.35844 -0.35592 -0.35449 -0.34857 -0.34781 -0.34082 -0.33812 -0.33503 -0.32676 -0.32032 -0.31446 -0.30674 -0.30453 -0.29863 -0.29606 -0.29431 -0.28309 -0.28180 -0.27578 -0.26913 -0.25585 -0.24314 -0.23230 -0.22653 -0.20220 -0.19701 -0.10577 -0.07036 -0.05416 0.02323 0.02715 0.04647 0.05184 0.06356 0.07051 0.07228 0.07658 0.08788 0.09087 0.09583 0.09930 0.10477 0.10749 0.10851 0.11462 0.11801 0.12006 0.12344 0.12598 0.12715 0.13401 0.13561 0.14129 0.14358 0.14654 0.15039 0.15726 0.16669 0.16897 0.17119 0.17411 0.18087 0.18211 0.18748 0.18814 0.19287 0.19714 0.19994 0.20724 0.21109 0.21575 0.21761 0.21967 0.22133 0.23372 0.23551 0.23858 0.25254 0.25922 0.26474 0.26634 0.27205 0.27439 0.28322 0.28531 0.28820 0.29196 0.29853 0.30586 0.31778 0.32166 0.32705 0.33118 0.33564 0.34535 0.34780 0.35228 0.36159 0.36237 0.36816 0.37139 0.37534 0.37868 0.38526 0.39318 0.40154 0.40793 0.40840 0.41798 0.42515 0.43543 0.44158 0.44284 0.44789 0.45395 0.45880 0.46703 0.47383 0.47486 0.48179 0.48474 0.49239 0.49946 0.50405 0.51420 0.52696 0.53317 0.54324 0.54793 0.55514 0.56121 0.57111 0.57850 0.59043 0.59335 0.59913 0.60564 0.61576 0.62874 0.64089 0.65098 0.67117 0.67608 0.70363 0.71827 0.72472 0.74777 0.76549 0.78052 0.78332 0.79874 0.80643 0.82258 0.83235 0.84103 0.84918 0.85979 0.86731 0.88756 0.89626 0.89850 0.91996 0.92341 0.93296 0.94814 0.95475 0.95638 0.96485 0.97695 0.99139 1.00374 1.00730 1.01019 1.02360 1.03218 1.04642 1.05706 1.06213 1.07089 1.07367 1.09089 1.10594 1.11397 1.11901 1.12575 1.14236 1.14634 1.15372 1.15886 1.17795 1.19507 1.19764 1.20577 1.22638 1.23619 1.25403 1.25908 1.26476 1.29477 1.31456 1.33742 1.35252 1.36656 1.39289 1.42579 1.44494 1.50300 1.52324 1.60255 1.64466 1.70688 1.73106 1.75534 1.82500 22.34047 22.43350 22.50892 22.53492 22.54441 22.57053 22.59787 22.60528 22.61722 22.61854 22.64045 22.64664 22.65660 22.67858 22.68993 22.69798 22.71280 22.73647 22.75162 22.75813 22.76730 41.52091 41.55944 41.56443 41.57671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C 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 -0.467429 -0.444769 -0.217717 -0.242267 0.355823 -0.098744 -0.194929 -0.138978 0.162889 -0.519227 -0.565761 -0.513432 0.156563 -0.557800 -0.155513 -0.825451 -0.699560 0.495615 0.142096 -0.778648 -0.174784 -0.631042 -0.769783 -0.407569 0.174016 0.211423 0.231690 0.236850 0.232469 0.206287 0.241130 0.231779 0.223565 0.216162 0.272807 0.235358 0.255167 0.232633 0.217300 0.254671 0.229682 0.262877 0.231809 0.248126 0.224319 0.239630 0.344344 0.349431 0.271311 0.267044 0.250703 0.241500 0.256335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.123085 -0.095338 -0.217717 -0.242267 0.355823 0.112679 0.036761 0.097872 0.162889 -0.080471 -0.092852 -0.073705 0.156563 -0.049635 0.099653 -0.120847 -0.207001 0.495615 0.142096 -0.074394 0.064846 -0.359731 -0.010535 -0.151235 0.174016 0.00000 -3.94903062e-01 -2.29220596e-01 1.03343594e+00 2.99676746e+02 -1.34505629e+00 2.06849867e+02 -2.81439994e+01 5.62232995e+00 1.89359797e+02 -11.8898 -0.0006 -0.0003 0.0006 3.0743 13.7412 30.0736 42.8145 62.2601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0554 42.5576 62.1914 68.9855 85.9905 95.2067 118.7427 128.6752 160.3139 165.2541 177.1840 191.6486 197.0951 222.0370 230.8169 235.9024 246.7557 259.2787 260.3298 272.1111 283.4157 295.8657 304.9907 338.2665 344.9112 349.3762 367.6029 394.9801 407.8614 411.7385 430.4768 449.0506 458.6990 474.4130 487.4024 501.8953 525.5599 543.8448 553.6805 578.3355 598.8372 617.5332 632.4491 666.4639 691.6791 696.4984 739.7685 758.0121 791.1305 801.3598 819.2205 826.9297 856.3059 862.7888 881.2751 899.5506 906.9361 910.1744 925.2638 931.8497 936.7394 949.1509 955.3117 977.8162 983.0296 997.9249 1002.1088 1009.0523 1020.0308 1026.9277 1043.7334 1054.5326 1064.2408 1082.9450 1096.8969 1105.7595 1109.3919 1113.1891 1133.1538 1144.3333 1150.2228 1161.2605 1166.4295 1168.8186 1186.2248 1210.9274 1218.5139 1223.0287 1242.0544 1248.7489 1255.2147 1270.3528 1274.5231 1288.0539 1291.3980 1297.6032 1300.8269 1315.7842 1325.7946 1332.0617 1339.0092 1341.4132 1350.1775 1352.3009 1367.7675 1368.5885 1375.4439 1384.3942 1392.0946 1399.5030 1436.0094 1437.0493 1454.3270 1458.8892 1468.2969 1471.2012 1476.5823 1477.9539 1481.2076 1490.2828 1491.2537 1558.3659 1606.5044 1621.0143 1656.1313 2923.9342 2941.9896 2973.5958 2977.5725 2990.0163 2991.7589 2994.0010 2995.8197 2996.3581 2999.2393 3017.3893 3035.1432 3043.0204 3052.4086 3060.5021 3062.1518 3079.9298 3080.2547 3084.2144 3089.1199 3091.2288 3099.8462 3109.6570 3126.2621 3127.6569 3152.0812 3521.4266 3568.6702 7.1349 4.3452 4.4685 3.7499 4.0282 5.3004 2.0472 1.1351 6.4383 2.2294 3.5646 3.7492 3.2202 1.3569 1.9177 2.1054 1.7235 1.8470 2.2548 2.8724 2.3296 1.2818 2.9184 2.9670 3.3432 3.5471 3.5397 3.4401 2.7173 2.8515 3.3771 2.7810 3.7026 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