Gaussian 09 GINC-KIMIK2034 CBGUSER 000254062 EM64L-G09RevD.01 14-Feb-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 312.2335999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,20,17,18,14,15,12,13,7,16,10,9,5,8,4,6,11,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.3,23.1,24.1/rA:49O1OO1CCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s2s3s6;s9;s9;s10;s10;s2;s12;s13;s14;s15;s17s18;s19s20;s16;s16;s23;s4;s5;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22015.inp" -scrdir="/scratch/" chk=000254062.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 000254062 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 16 16 16 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 8 11 16 11 5 6 9 26 7 10 27 8 11 28 8 29 30 12 13 14 15 17 31 18 32 19 33 20 34 23 24 35 21 36 21 37 22 38 22 39 40 41 25 42 43 44 45 46 47 48 49 1.2022 1.3619 1.4847 1.2097 1.5654 1.5465 1.5071 1.1264 1.5418 1.5121 1.1175 1.5369 1.5102 1.1249 1.5114 1.1072 1.1089 1.4023 1.4048 1.4044 1.403 1.3974 1.0903 1.3971 1.0887 1.3971 1.0887 1.3978 1.0878 1.5312 1.5182 1.1137 1.398 1.0889 1.3984 1.0888 1.3984 1.089 1.3979 1.089 1.0879 1.0879 1.5245 1.1098 1.1075 1.0982 1.0983 1.0956 1.1026 1.0958 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 8 8 29 1 1 6 4 4 12 5 5 14 2 2 3 9 9 17 9 9 18 10 10 19 10 10 20 2 2 2 23 23 24 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 19 19 20 16 16 16 25 25 42 16 16 16 44 44 45 23 23 23 47 47 48 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 6 9 26 9 26 26 7 10 27 10 27 27 8 11 28 11 28 28 8 29 30 29 30 30 6 7 7 12 13 13 14 15 15 3 6 6 17 31 31 18 32 32 19 33 33 20 34 34 23 24 35 24 35 35 21 36 36 21 37 37 22 38 38 22 39 39 18 40 40 20 41 41 25 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.4366 105.3416 113.856 106.9109 114.8451 107.085 108.3353 104.6179 113.5298 108.0352 112.61 109.1972 108.6689 105.398 111.9303 110.9314 111.4401 107.8677 109.1663 106.9701 112.8279 111.3712 111.4698 109.4713 104.7594 124.7928 126.0475 109.1546 122.1572 118.5836 119.2586 118.8759 121.8766 119.2474 123.5976 108.5987 127.8035 120.3233 120.0059 119.669 120.2755 120.195 119.5288 120.3135 120.1549 119.529 120.2634 120.44 119.2966 104.8486 104.3277 108.3002 113.9602 112.4197 112.21 120.2144 119.7779 120.0075 120.2096 119.82 119.9703 120.2161 119.8154 119.9684 120.2796 119.7725 119.9479 119.7185 120.1471 120.1343 119.6792 120.148 120.1727 111.9256 109.4772 109.2722 109.5107 110.3545 106.1305 111.5949 111.1099 111.5684 106.6212 107.9269 107.7929 111.2868 112.2137 111.2964 107.2867 106.8962 107.5961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 6 6 6 9 9 9 26 26 26 5 5 5 9 9 9 26 26 26 5 5 6 6 26 26 4 4 4 10 10 10 27 27 27 4 4 7 7 27 27 4 4 11 11 28 28 4 4 8 8 28 28 5 5 29 29 30 30 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 2 2 2 24 24 24 35 35 35 2 2 2 23 23 23 35 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 16 42 42 42 43 43 43 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 3 6 23 24 35 7 10 27 7 10 27 7 10 27 8 11 28 8 11 28 8 11 28 12 13 12 13 12 13 8 29 30 8 29 30 8 29 30 14 15 14 15 14 15 1 7 1 7 1 7 2 3 2 3 2 3 1 6 1 6 1 6 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 21 36 21 36 21 37 21 37 22 38 22 38 22 39 22 39 25 42 43 25 42 43 25 42 43 44 45 46 44 45 46 44 45 46 18 40 18 40 17 40 17 40 20 41 20 41 19 41 19 41 47 48 49 47 48 49 47 48 49 9.7452 -170.3953 112.7281 -127.1836 -7.488 29.6728 -93.4829 145.9235 156.3793 33.2236 -87.37 -84.0195 152.8248 32.2312 -24.7234 -146.0285 91.7684 -150.8228 87.8721 -34.331 88.8473 -32.4578 -154.6609 -85.2246 94.5085 36.3461 -143.9207 155.984 -24.2828 -23.264 -146.1963 96.3172 100.4846 -22.4476 -139.9341 -138.7067 98.361 -19.1255 -101.6619 78.2156 139.6842 -40.4383 18.5736 -161.5489 -170.2554 10.5296 -48.6317 132.1532 71.1824 -108.0326 -136.1207 43.7312 106.1289 -74.0192 -12.9143 166.9376 -171.0635 8.1392 -47.2913 131.9114 68.1392 -112.658 179.8219 0.3093 0.0904 -179.4221 -179.7637 0.5238 -0.0227 -179.7351 -179.9067 0.6831 0.2125 -179.1977 179.803 -0.1403 -0.3199 179.7368 -0.0793 -179.9192 179.435 -0.405 -0.0567 -179.9245 179.6577 -0.2101 0.0439 -179.8353 179.4577 -0.4214 0.1719 -179.8398 -179.8842 0.1041 -69.0017 52.6151 168.4543 177.5465 -60.8367 55.0025 48.4361 170.0529 -74.1079 -55.7489 63.1052 -176.5747 58.0131 176.8672 -62.8127 -172.7708 -53.9167 66.4033 -0.0006 -179.9966 179.839 -0.1571 0.0684 -179.9356 179.936 -0.068 -0.1943 179.9063 179.6846 -0.2147 0.0868 179.9861 -179.9015 -0.0022 63.469 -56.7686 -177.4098 -58.1286 -178.3662 60.9925 -174.6054 65.157 -55.4843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 17242 LenP2D= 53741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.04D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00247 0.00333 0.00379 0.00405 0.00455 0.00505 0.00613 0.00734 0.01517 0.01579 0.01715 0.01939 0.02036 0.02073 0.02078 0.02086 0.02100 0.02109 0.02111 0.02112 0.02115 0.02117 0.02118 0.02120 0.02121 0.02123 0.02159 0.02192 0.02714 0.03794 0.03895 0.04167 0.04270 0.04562 0.04629 0.04870 0.04921 0.05074 0.05159 0.05306 0.05524 0.05548 0.05582 0.05681 0.05796 0.05871 0.06372 0.06902 0.08033 0.08464 0.08603 0.08820 0.10748 0.12128 0.13214 0.14641 0.15676 0.15722 0.15820 0.15889 0.15981 0.15988 0.15999 0.16000 0.16001 0.16003 0.16019 0.16030 0.16049 0.16119 0.16304 0.17085 0.18122 0.18748 0.19163 0.20795 0.21561 0.21997 0.21999 0.22007 0.22055 0.23319 0.23498 0.24131 0.24794 0.25062 0.25529 0.25697 0.26013 0.26958 0.27148 0.28045 0.28934 0.29328 0.30089 0.30721 0.30947 0.31061 0.31472 0.31707 0.31804 0.32142 0.32573 0.32627 0.32767 0.33028 0.33051 0.33863 0.33881 0.34013 0.34130 0.34184 0.34369 0.34693 0.34926 0.34934 0.34943 0.34949 0.34965 0.34985 0.35055 0.35120 0.35393 0.37037 0.38728 0.41345 0.41587 0.41844 0.42326 0.43154 0.45538 0.45614 0.45659 0.45982 0.46059 0.46514 0.49261 0.55877 0.98193 1.01655 RFO step: Lambda=-1.17715172D-07. 1 2 3 0.00189475 0.00000161 0.00000000 0.00000098 0.00000007 0.00000007 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 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 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2.14285 2.06106 2.17746 1.92646 2.17866 2.10875 2.09597 2.07841 2.11441 2.08078 2.08790 2.11555 2.08093 2.08669 2.11050 2.10406 2.06847 1.84158 1.88296 1.86401 2.00054 1.93881 1.92800 2.10049 2.08843 2.09426 2.09452 2.09227 2.09635 2.09640 2.09084 2.09594 2.09967 2.08842 2.09507 2.08422 2.09932 2.09963 2.08316 2.10036 2.09965 1.97584 1.89461 1.87660 1.92448 1.92380 1.86453 1.93282 1.93442 1.91816 1.89832 1.89140 1.88757 1.93617 1.93810 1.93558 1.88143 1.88986 1.88054 0.06236 -3.04317 2.49669 -1.64058 0.43227 0.69996 -1.45012 2.73573 2.95580 0.80572 -1.29161 -1.24443 2.88868 0.79134 -0.52087 -2.63372 1.49630 -2.78326 1.38708 -0.76608 1.42009 -0.69276 -2.84592 -1.36381 1.76656 0.78870 -2.36412 2.85365 -0.29916 -0.60630 -2.76588 1.39416 1.55279 -0.60679 -2.72993 -2.60039 1.52321 -0.59993 -1.59776 1.53085 2.65594 -0.49864 0.49729 -2.65729 -2.99678 0.14572 -0.85579 2.28672 1.19806 -1.94262 -2.60142 0.57627 1.63608 -1.46942 -0.40435 2.77333 -2.84142 0.29925 -0.63859 2.50208 1.40086 -1.74166 3.13004 -0.00057 -0.00043 -3.13105 -3.12599 0.03049 0.00486 -3.12185 3.12432 -0.01085 -0.00490 -3.14007 -3.12031 0.04065 0.00843 -3.11379 -0.00376 -3.14135 3.12696 -0.01063 -0.00509 -3.13622 3.12155 -0.00957 -0.00187 3.14034 3.13329 -0.00769 -0.00523 -3.13836 3.11738 -0.01575 -1.13657 1.00634 3.01744 3.07763 -1.06265 0.94845 0.87708 3.02000 -1.25209 -1.05206 1.05645 -3.14127 0.99345 3.10197 -1.09576 -3.08360 -0.97508 1.11038 0.00356 3.13977 3.14113 -0.00585 0.00082 -3.13539 3.13191 -0.00429 0.00521 3.13935 -3.13700 -0.00285 -0.00171 -3.13586 3.13139 -0.00276 1.01594 -1.07597 3.11680 -1.11032 3.08095 0.99054 3.11850 1.02659 -1.06382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.007269 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.182763e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 8 11 16 11 5 6 9 26 7 10 27 8 11 28 8 29 30 12 13 14 15 17 31 18 32 19 33 20 34 23 24 35 21 36 21 37 22 38 22 39 40 41 25 42 43 44 45 46 47 48 49 1.2502 1.3837 1.5138 1.2548 1.5933 1.5491 1.5212 1.109 1.5488 1.5281 1.1048 1.5599 1.5223 1.1056 1.5319 1.1022 1.1097 1.4195 1.4188 1.4193 1.4204 1.4119 1.096 1.413 1.0973 1.4116 1.0968 1.4137 1.0964 1.5361 1.5335 1.1066 1.4142 1.0959 1.4135 1.0959 1.4142 1.0958 1.4134 1.0959 1.0958 1.0957 1.5434 1.1074 1.1086 1.1044 1.1032 1.1055 1.1039 1.1066 1.105 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 11 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 8 8 29 1 1 6 4 4 12 5 5 14 2 2 3 9 9 17 9 9 18 10 10 19 10 10 20 2 2 2 23 23 24 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 19 19 20 16 16 16 25 25 42 16 16 16 44 44 45 23 23 23 47 47 48 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 6 9 26 9 26 26 7 10 27 10 27 27 8 11 28 11 28 28 8 29 30 29 30 30 6 7 7 12 13 13 14 15 15 3 6 6 17 31 31 18 32 32 19 33 33 20 34 34 23 24 35 24 35 35 21 36 36 21 37 37 22 38 38 22 39 39 18 40 40 20 41 41 25 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.7731 104.1653 116.6564 105.6657 115.9979 105.9464 107.4955 101.516 114.6126 107.7299 113.859 110.9612 107.9605 104.3644 113.5051 112.7511 111.0644 106.8333 108.116 105.6888 115.4856 109.937 111.5037 106.5326 107.3649 125.4367 126.3216 108.2417 122.5096 119.2335 118.2539 119.1275 122.7809 118.0877 124.7536 110.3824 124.8289 120.8238 120.0896 119.0837 121.148 119.2204 119.6261 121.2132 119.2277 119.5581 120.9237 120.5565 118.5108 105.5253 107.8785 106.8044 114.6254 111.0723 110.4692 120.3501 119.6575 119.992 120.0071 119.8783 120.1119 120.1155 119.7972 120.0873 120.3027 119.6562 120.0393 119.4162 120.2825 120.3006 119.3553 120.3415 120.3018 113.2069 108.5702 107.5092 110.267 110.2193 106.8287 110.7393 110.8313 109.9064 108.7696 108.3704 108.147 110.9353 111.037 110.9033 107.7982 108.2829 107.7501 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 6 6 6 9 9 9 26 26 26 5 5 5 9 9 9 26 26 26 5 5 6 6 26 26 4 4 4 10 10 10 27 27 27 4 4 7 7 27 27 4 4 11 11 28 28 4 4 8 8 28 28 5 5 29 29 30 30 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 2 2 2 24 24 24 35 35 35 2 2 2 23 23 23 35 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 16 42 42 42 43 43 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 3 6 23 24 35 7 10 27 7 10 27 7 10 27 8 11 28 8 11 28 8 11 28 12 13 12 13 12 13 8 29 30 8 29 30 8 29 30 14 15 14 15 14 15 1 7 1 7 1 7 2 3 2 3 2 3 1 6 1 6 1 6 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 21 36 21 36 21 37 21 37 22 38 22 38 22 39 22 39 25 42 43 25 42 43 25 42 43 44 45 46 44 45 46 44 45 46 18 40 18 40 17 40 17 40 20 41 20 41 19 41 19 41 47 48 49 47 48 49 47 48 3.602 -174.3276 143.003 -94.0394 24.7281 40.0757 -83.1121 156.7188 169.3142 46.1263 -74.0428 -71.336 165.4761 45.3071 -29.7933 -150.8554 85.7727 -159.4279 79.51 -43.8619 81.4148 -39.6473 -163.0192 -78.1163 101.2515 45.2141 -135.4181 163.5226 -17.1096 -34.7488 -158.506 79.8522 88.9526 -34.8045 -156.4464 -149.0079 87.2349 -34.4069 -91.5495 87.7214 152.1727 -28.5564 28.4915 -152.2376 -171.7605 8.2932 -49.0892 130.9645 68.5986 -111.3477 -149.1274 32.945 93.652 -84.2757 -23.2534 158.8189 -162.7569 17.1887 -36.5266 143.4191 80.3177 -99.7366 179.3505 -0.0194 -0.0232 -179.3931 -179.1129 1.7403 0.2819 -178.8649 179.0187 -0.6131 -0.2866 -179.9183 -178.7864 2.3214 0.4918 -178.4005 -0.2212 -179.9905 179.1549 -0.6144 -0.2965 -179.6959 178.8469 -0.5525 -0.1075 179.9287 179.5231 -0.4408 -0.3054 -179.8187 178.609 -0.9042 -65.0704 57.7243 172.9533 176.3853 -60.82 54.4091 50.3081 173.1028 -71.6682 -60.3701 60.4401 -180.0747 56.8392 177.6494 -62.8654 -176.7714 -55.9612 63.524 0.2083 179.8988 179.9769 -0.3326 0.0474 -179.6431 179.4453 -0.2452 0.3022 179.8734 -179.7341 -0.1629 -0.0985 -179.6698 179.413 -0.1584 58.2244 -61.6288 178.5997 -63.6249 176.5219 56.7504 178.6722 58.819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,20,17,18,14,15,12,13,7,16,10,9,5,8,4,6,11,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.3,23.1,24.1/rA:49O1OO1CCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s2s3s6;s9;s9;s10;s10;s2;s12;s13;s14;s15;s17s18;s19s20;s16;s16;s23;s4;s5;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.461020 0.000000 3.601510 2.267453 0.000000 3.610347 3.571385 2.999160 0.000000 3.615838 4.791555 4.201644 1.565428 0.000000 2.432250 2.333964 2.446181 1.546503 2.474524 0.000000 2.422402 4.659074 4.093957 2.458868 1.541821 2.484078 0.000000 1.202197 3.319653 3.181640 2.452725 2.453941 1.536882 1.511394 0.000000 4.891238 4.050223 3.878966 1.507127 2.574953 2.573273 3.803739 3.781719 0.000000 4.415389 5.545979 5.439116 2.574338 1.512147 3.323427 2.540962 3.368743 2.888902 0.000000 2.969238 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4.128641 2.433598 1.548767 2.505212 0.000000 1.250184 3.258970 3.273981 2.456021 2.455282 1.559946 1.531869 0.000000 5.004344 4.249960 3.689189 1.521150 2.650844 2.603706 3.858449 3.846626 0.000000 4.309375 5.503545 5.435877 2.627110 1.528144 3.239031 2.578476 3.273379 3.104974 0.000000 3.029911 1.383723 1.254803 2.568682 3.819040 1.522326 3.679036 2.541250 3.330536 4.733183 0.000000 5.459642 4.444105 4.579281 2.578732 3.428055 3.130980 4.625122 4.424521 1.419503 3.263180 3.924021 0.000000 6.148083 5.193245 4.138349 2.536672 3.581375 3.781077 4.818679 4.975310 1.418754 4.190346 4.175533 2.436095 0.000000 5.719931 6.613468 6.422703 3.470082 2.541856 4.398541 3.840041 4.644489 3.410067 1.419289 5.814511 3.405650 4.186088 0.000000 3.998330 5.439863 5.912834 3.486044 2.589011 3.483497 3.001415 3.285378 4.031606 1.420356 4.982175 3.840677 5.300999 2.435169 0.000000 4.433931 1.513779 2.822277 5.005484 6.248502 3.807231 5.942212 4.554644 5.464586 6.989983 2.481595 5.703728 6.185778 8.079388 6.948070 0.000000 6.851340 5.492963 5.626270 3.871725 4.700573 4.490926 5.993075 5.831754 2.462144 4.409815 5.085929 1.411855 2.814793 4.174641 4.992861 6.589251 0.000000 7.415799 6.121510 5.278299 3.847207 4.815101 4.971000 6.145701 6.263703 2.466420 5.135751 5.287991 2.821891 1.412984 4.832865 6.189916 7.017344 2.441675 0.000000 6.641589 7.498877 7.612442 4.715701 3.852439 5.446636 5.004970 5.686662 4.479868 2.466499 6.880023 4.075100 5.271041 1.411631 2.819944 8.985883 4.568963 5.662140 0.000000 5.228959 6.482942 7.185539 4.726305 3.883648 4.735263 4.393931 4.640503 4.968134 2.465677 6.189494 4.442129 6.193748 2.815361 1.413663 7.979739 5.324436 6.857058 2.440738 0.000000 7.723450 6.255230 5.932536 4.374428 5.280698 5.263649 6.648508 6.628721 2.853785 5.231766 5.678046 2.451748 2.447937 4.832038 6.064536 7.202542 1.414208 1.413549 5.350871 6.484490 0.000000 6.441000 7.445132 7.951701 5.239819 4.384199 5.591306 5.235177 5.690859 5.162802 2.856721 7.046574 4.550433 6.186861 2.448660 2.451996 8.944541 5.134167 6.629879 1.414194 1.413356 6.166084 0.000000 4.641623 2.428123 4.155068 6.095496 7.136342 4.696133 6.622287 5.119574 6.664100 7.732287 3.631410 6.745603 7.539572 8.916368 7.425064 1.536061 7.666384 8.380327 9.707890 8.353803 8.441186 9.456804 0.000000 5.744585 2.463427 3.478189 5.515365 6.941231 4.573567 6.936017 5.652398 5.564440 7.597355 3.285437 5.648759 6.083815 8.501977 7.656286 1.533500 6.232290 6.636376 9.347163 8.580834 6.707728 9.385884 2.583436 0.000000 3.877359 2.982444 4.423345 6.213825 6.979783 4.742653 6.154815 4.673623 7.087532 7.625547 3.900878 7.300739 8.053819 8.934192 7.223873 2.570991 8.403201 9.071320 9.757832 8.215729 9.232700 9.439756 1.543404 3.955875 0.000000 3.952310 3.954547 2.513831 1.109039 2.173173 2.138591 2.693438 2.821474 2.134995 3.512750 2.617172 3.439657 2.576406 4.274999 4.458878 5.033619 4.586579 3.982692 5.608328 5.749547 4.809211 6.239652 6.239330 5.561223 6.320391 0.000000 4.553938 5.746807 4.779221 2.197964 1.104776 3.405491 2.200775 3.377742 2.998696 2.144048 4.574663 3.963673 3.520402 2.627383 3.421945 7.052224 5.065442 4.726436 4.021210 4.581723 5.389109 4.826738 8.039651 7.681934 7.886129 2.374063 0.000000 2.855961 2.407342 3.294534 2.224071 2.965488 1.105559 3.150414 2.157440 2.808242 3.198556 2.141584 2.792095 4.149876 4.308872 3.103385 3.917676 4.111978 5.137439 5.119973 4.151666 5.126741 5.058474 4.617623 4.558971 4.790075 3.075808 3.993693 0.000000 2.751206 5.434297 5.153703 3.434865 2.254425 3.400466 1.102165 2.190702 4.763910 2.763179 4.621938 5.367609 5.769761 3.997957 2.861181 6.743209 6.719812 7.046935 4.979833 4.122678 7.462060 5.037554 7.244387 7.815530 6.618066 3.778468 2.793384 3.832277 0.000000 2.912807 4.998340 3.999327 2.827151 2.191399 3.052295 1.109710 2.132028 4.292051 3.491820 3.882667 5.293744 4.998016 4.597626 4.085914 6.121978 6.620363 6.387646 5.859327 5.467413 7.093891 6.229441 6.883223 7.148084 6.354527 2.627948 2.402119 3.923351 1.782217 0.000000 4.951135 4.163705 4.774497 2.806538 3.418698 2.904365 4.411848 4.049065 2.185490 2.975981 3.871231 1.096048 3.435731 3.360658 3.148169 5.528080 2.167730 3.917768 3.848384 3.659258 3.437420 3.984811 6.359032 5.628892 6.827340 3.833469 4.184487 2.227359 5.014116 5.247137 0.000000 6.208203 5.470123 3.959290 2.722739 3.685840 4.036515 4.757905 5.046216 2.176421 4.607104 4.287024 3.431145 1.097275 4.689297 5.808698 6.356118 3.911947 2.175640 5.910425 6.833506 3.439600 6.883333 7.760686 6.357049 8.172481 2.307724 3.407864 4.650805 5.750273 4.689726 4.345535 0.000000 6.258292 6.980254 6.445299 3.513585 2.725005 4.740277 4.161156 5.091970 3.291518 2.176595 6.031666 3.563951 3.700253 1.096807 3.430500 8.380073 4.174049 4.289877 2.173303 3.912144 4.506636 3.439251 9.360498 8.721459 9.432605 4.104072 2.395957 4.836591 4.465573 4.699686 3.840837 4.082342 0.000000 3.077384 4.883206 5.542622 3.575219 2.826105 3.137912 2.681035 2.620353 4.400647 2.191581 4.548737 4.311041 5.736066 3.438629 1.096433 6.351754 5.577004 6.743035 3.915900 2.163400 6.680374 3.433837 6.675519 7.225823 6.325982 4.471059 3.800398 2.770153 2.462193 3.781300 3.535115 6.163488 4.350427 0.000000 4.461047 2.117670 2.400512 5.056091 6.283747 3.994008 5.863769 4.581390 5.665923 7.232390 2.531376 6.156939 6.241171 8.342877 7.328844 1.106551 7.093908 7.173049 9.372686 8.479214 7.563597 9.437836 2.192304 2.182406 2.769433 4.848283 6.976978 4.385746 6.707500 5.840731 6.099397 6.217939 8.546942 6.720810 0.000000 7.395326 5.970217 6.446063 4.750485 5.471613 5.165578 6.713683 6.466918 3.450332 4.941045 5.777656 2.173806 3.910644 4.651755 5.282944 7.046198 1.095871 3.436583 4.736391 5.354084 2.179526 5.094178 7.982966 6.617942 8.777031 5.558082 5.921712 4.584027 7.346827 7.441940 2.486909 5.007792 4.810072 5.882632 7.679503 0.000000 8.305480 6.968441 5.893056 4.713526 5.647055 5.893576 6.954668 7.147807 3.454842 6.064396 6.086890 3.917764 2.177236 5.678322 7.194486 7.740117 3.437518 1.095914 6.512245 7.870077 2.180256 7.571861 9.165052 7.275983 9.884353 4.654089 5.401944 6.153398 7.873940 7.069986 5.013673 2.501368 4.993713 7.757740 7.802094 4.346346 0.000000 7.700601 8.417718 8.432656 5.513609 4.716598 6.382566 5.959975 6.705463 5.079745 3.454157 7.767477 4.648308 5.647418 2.175036 3.915691 9.880851 4.856661 5.819713 1.095780 3.436400 5.452819 2.180462 10.664295 10.139770 10.780301 6.338149 4.704109 6.077733 5.958051 6.738100 4.583509 6.293470 2.497233 5.011641 10.264407 4.961187 6.557446 0.000000 5.426642 6.753381 7.739360 5.531592 4.762391 5.278625 5.029180 5.072981 5.835149 3.453441 6.655753 5.216293 7.124959 3.911254 2.175471 8.203064 6.078003 7.781445 3.436343 1.095936 7.326243 2.179322 8.380449 8.855504 8.179264 6.561119 5.542056 4.580445 4.646852 6.123142 4.302756 7.783664 5.008051 2.479351 8.775371 5.980150 8.821643 4.346126 0.000000 8.789574 7.177523 6.913419 5.470230 6.342916 6.329278 7.732598 7.710540 3.949616 6.206286 6.683612 3.445170 3.442823 5.674015 6.999436 8.038711 2.182612 2.182212 6.022156 7.283567 1.095836 6.835606 9.265195 7.393791 10.147541 5.881271 6.409874 6.136956 8.525604 8.179821 4.340417 4.346351 5.319639 7.658612 8.434570 2.514609 2.516252 5.966097 8.095561 0.000000 7.389432 8.331916 8.971813 6.299105 5.479849 6.600695 6.300344 6.710306 6.125936 3.952424 8.028146 5.377237 7.111560 3.443175 3.445790 9.813415 5.776550 7.419923 2.183123 2.181944 6.816591 1.095706 10.254328 10.203276 10.262808 7.312491 5.899095 5.985000 6.041637 7.303228 4.787474 7.858752 4.345333 4.335784 10.369396 5.558773 8.341312 2.517031 2.514823 7.364756 0.000000 4.873689 2.618419 4.736580 6.239027 7.236834 4.808867 6.835943 5.318895 6.671389 7.619669 3.979756 6.520056 7.648642 8.756702 7.173959 2.160833 7.368966 8.391303 9.406996 7.948660 8.268044 9.042583 1.107380 2.829774 2.189168 6.564579 8.209925 4.471788 7.396476 7.259690 6.014246 8.017556 9.287450 6.454878 3.090086 7.541202 9.243060 10.353069 7.885043 9.044361 9.757777 0.000000 5.671672 3.388269 4.848077 7.048313 8.158227 5.711005 7.647441 6.163889 7.550679 8.800641 4.523370 7.645236 8.318586 9.961791 8.525517 2.147807 8.474243 9.093252 10.764417 9.445838 9.168093 10.531611 1.108583 2.763781 2.189461 7.107536 9.023743 5.670508 8.292381 7.834680 7.321498 8.501360 10.366909 7.783893 2.576529 8.776927 9.810588 11.702126 9.463117 9.935435 11.318314 1.779345 0.000000 6.012898 2.716588 4.202244 5.743784 7.122357 4.765775 7.221008 5.914014 5.633227 7.563725 3.730650 5.437026 6.264892 8.410936 7.497842 2.184221 5.907319 6.684887 9.110652 8.270074 6.521945 9.047717 2.831291 1.104412 4.288632 5.986701 7.934139 4.491304 8.040888 7.587029 5.304240 6.712793 8.714903 7.109086 3.102071 6.119317 7.400429 9.884688 8.471387 7.139196 9.781623 2.629189 3.083209 0.000000 5.917404 2.718049 3.047051 5.024752 6.549632 4.367146 6.720178 5.603736 4.915226 7.282244 3.089509 5.125771 5.234225 8.073532 7.537556 2.184485 5.622252 5.728302 8.983824 8.501859 5.912340 9.182602 3.531836 1.103220 4.752745 4.972331 7.176353 4.482532 7.685704 6.868785 5.310982 5.466070 8.168036 7.234066 2.508028 6.124345 6.288746 9.708460 8.905952 6.587462 10.034133 3.818383 3.786038 1.794686 0.000000 6.592525 3.433634 4.239133 6.533652 7.967460 5.603537 7.894062 6.596844 6.592940 8.678689 4.235989 6.714053 7.006118 9.590303 8.737461 2.174432 7.227701 7.506799 10.449781 9.668810 7.613692 10.488606 2.865059 1.105491 4.267625 6.483294 8.676042 5.638173 8.772891 8.027094 6.724721 7.206074 9.782302 8.270594 2.543605 7.596837 8.055901 11.235424 9.916361 8.235103 11.299643 3.239115 2.595256 1.792038 1.788549 0.000000 2.832238 2.640039 4.107889 5.450298 6.058440 3.946187 5.180242 3.697339 6.425902 6.646735 3.399046 6.640441 7.492158 7.987480 6.194763 2.826787 7.832899 8.572757 8.796141 7.202422 8.728248 8.453494 2.195076 4.283544 1.103933 5.649583 6.998419 3.976907 5.577616 5.467766 6.100728 7.635783 8.532161 5.264931 3.067512 8.220149 9.438218 9.838942 7.171762 9.688837 9.287805 2.565090 3.110761 4.541860 4.936595 4.830384 0.000000 4.106676 3.452445 4.308744 6.424571 7.195501 5.065381 6.274007 4.893995 7.393537 8.025839 4.086221 7.797014 8.237607 9.345872 7.762503 2.855838 8.926245 9.319231 10.281418 8.862587 9.635875 10.068844 2.198356 4.267622 1.106574 6.342837 8.003067 5.336053 6.776415 6.279312 7.435503 8.210274 9.754084 6.869574 2.607783 9.405483 10.054904 11.297223 8.904975 10.573606 10.949899 3.112837 2.536980 4.835580 4.950888 4.442348 1.786047 0.000000 4.553138 3.950462 5.523672 7.175814 7.842531 5.666067 6.955681 5.483722 8.046247 8.375397 4.945779 8.157609 9.070677 9.701614 7.824418 3.526890 9.244128 10.065368 10.435325 8.712132 10.147937 9.991514 2.195459 4.771763 1.104979 7.347037 8.786028 5.596778 7.295815 7.207336 7.591276 9.230243 10.275088 6.870932 3.804672 9.532069 10.906857 11.476670 8.544115 11.042842 10.749677 2.521304 2.547752 4.963908 5.669355 4.973329 1.790247 1.786345 0.000000 0.3007856 0.1564764 0.1245818 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= 290 291 291 291 293 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 17162 LenP2D= 53152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 292 292 292 292 292 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1076.48941128649 -1076.53006070097 -0.040649414475 -1076.82844263251 -0.298381931545 -1075.76340495729 1.065037675225 -1076.88450288983 -1.121097932545 -1076.98849310971 -0.103990219880 -1076.99027455552 -0.001781445810 -1076.99035781774 -0.000083262220 -1076.99037669990 -0.000018882158 -1076.99033156402 0.000045135879 -1076.99033699686 -0.000005432838 -1076.99033333894 0.000003657916 -1076.99033821723 -0.000004878293 -1076.99033833739 -0.000000120158 -1076.99033833944 -0.000000002053 -1076.99033833953 -0.000000000087 -1076.99033833963 -0.000000000102 -1076.99033833959 0.000000000044 -1076.99033834 18 1.072756609932e+03 -6.924391332967e+03 2.566822578256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. -6.50012116e-01 8.63705710e-01 1.06649504e-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 8 8 8 6 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 0.040110522 -0.042399797 -0.052137537 0.000757326 0.007161048 -0.015127435 0.015950810 -0.032949788 0.057091637 0.010052174 -0.007263514 0.008035666 -0.008474141 -0.011267651 0.008517547 -0.008887208 0.012865708 0.002951631 -0.012667386 -0.007957763 0.004030817 -0.032279283 0.032626646 0.040130529 0.006166828 -0.008144442 0.004893174 0.002882554 -0.006952575 0.008867285 -0.022595193 0.025267920 -0.043115094 0.000636622 -0.000222599 -0.005543414 -0.000270656 -0.001335435 0.002022148 -0.000969101 0.000319739 0.002692425 0.002307936 -0.001188874 -0.002934075 0.005687941 0.005265365 -0.003197653 -0.000526037 0.005000789 -0.008494095 -0.002176471 0.003250519 0.010269900 -0.008129465 0.004051346 0.005656922 0.002125112 0.001330228 -0.010435934 -0.001944530 0.009730353 0.002349062 -0.007236486 0.005476760 -0.004618626 0.006785829 0.000564508 -0.002780743 0.003150195 0.007379722 0.004103883 -0.006407986 -0.006468186 -0.002732734 -0.003500503 0.003554061 -0.009427388 0.001223208 0.004697093 -0.006569165 0.004788646 -0.010494692 0.007904981 0.002833807 0.000406919 -0.000380742 0.003743383 0.001309308 0.000206812 0.000218421 0.001411471 -0.003014425 0.001207215 -0.004471800 0.003364197 0.000608603 -0.001802001 0.004948524 0.003780608 -0.002790581 -0.003676811 0.000007113 0.001951769 -0.005353781 -0.000286137 0.003230874 -0.003511318 -0.000458401 0.001751859 0.004705743 -0.003897709 0.001680950 0.002229495 0.000283469 0.000848683 -0.004778649 -0.000745792 0.005271366 0.001126550 -0.003831646 0.002651610 -0.002636695 -0.000057747 0.001558863 0.002863098 0.001006369 0.000543123 0.002017811 -0.001423664 -0.000551295 -0.004927648 -0.001094382 0.000883651 0.004257609 0.006398847 -0.000813985 0.000246439 -0.000860782 0.000137813 -0.000574731 0.003549748 -0.002026352 0.005631372 0.002457421 -0.003078737 -0.005146562 0.057091637 0.011917573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.00965131100 -1077.00967022961 -0.000018918608 -1077.00966993940 0.000000290209 -1077.00967032191 -0.000000382513 -1077.00967035050 -0.000000028588 -1077.00967035644 -0.000000005941 -1077.00967035699 -0.000000000551 -1077.00967035709 -0.000000000095 -1077.00967035711 -0.000000000025 -1077.00967036 9 1.071514121698e+03 -6.851074763982e+03 2.530933490634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801510 -18.772568 -18.759116 -10.029343 -10.005497 -9.956243 -9.929158 -9.926673 -9.923932 -9.919868 -9.917237 -9.916374 -9.911034 -9.910078 -9.909766 -9.909545 -9.907211 -9.906960 -9.906530 -9.906151 -9.905208 -9.904383 -9.894849 -9.888458 -9.871884 -1.004353 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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 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 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 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 1.13254 0.85910 0.98084 0.85059 1.16439 1.19311 1.00979 0.34955 0.34062 0.28127 1.13242 0.85923 0.95121 0.91447 1.01954 1.22833 1.16245 0.20611 0.45207 0.34430 1.13253 0.85915 0.97628 0.85098 1.27107 1.03633 1.06954 0.40839 0.37967 0.25509 1.17431 0.81396 0.71575 0.68396 0.84296 0.88133 0.90055 0.07281 0.06404 0.16021 1.17433 0.81399 0.71980 0.63936 0.87323 0.84185 0.90376 0.08460 0.06557 0.17703 1.17424 0.81387 0.71941 0.67583 0.86331 0.88984 0.91126 0.08283 0.10013 0.12400 1.17425 0.81410 0.72504 0.66500 0.87708 0.89640 0.91356 0.15673 0.14063 0.21950 1.17474 0.81370 0.79725 0.37876 0.82864 0.84856 0.74136 0.10424 0.07810 0.12431 1.17439 0.81389 0.75333 0.41639 0.77171 0.89403 0.91990 0.20256 -0.17567 -0.29940 1.17440 0.81391 0.75502 0.40928 0.85196 0.82145 0.90732 -0.00473 0.05166 -0.27045 1.17462 0.81379 0.80220 0.25373 0.89279 0.73113 0.81523 0.05300 0.16613 0.06263 1.17438 0.81396 0.75234 0.55762 0.76221 0.91579 0.93686 0.23254 0.02352 0.20931 1.17440 0.81401 0.75207 0.56414 0.76547 0.92420 0.92154 0.24845 0.14397 0.14628 1.17439 0.81400 0.75338 0.55630 0.85746 0.81523 0.93894 0.12511 0.16550 0.21542 1.17437 0.81400 0.74900 0.57044 0.86930 0.83457 0.91580 0.18946 0.22174 0.05131 1.17452 0.81401 0.75122 0.54218 0.64199 0.93371 0.94573 0.01171 0.05616 0.06968 1.17441 0.81411 0.75425 0.53357 0.75725 0.92291 0.92530 0.24449 0.08058 0.04298 1.17442 0.81414 0.75470 0.52406 0.75747 0.91130 0.93572 0.24043 -0.00943 0.12651 1.17442 0.81413 0.75525 0.52964 0.86782 0.81969 0.91614 0.17493 0.20538 -0.02770 1.17441 0.81410 0.75366 0.53940 0.85167 0.81325 0.93939 0.06784 0.14726 0.16136 1.17442 0.81416 0.75477 0.53881 0.75938 0.93201 0.91109 0.24303 0.13525 -0.01641 1.17442 0.81416 0.75476 0.54045 0.86316 0.81875 0.92101 0.14381 0.18193 0.03033 1.17429 0.81424 0.72638 0.61659 0.90857 0.88525 0.86829 0.15989 0.09629 0.12142 1.17423 0.81431 0.72616 0.69564 0.91999 0.86772 0.93180 0.20754 0.13322 0.23403 1.17423 0.81437 0.72299 0.69785 0.93839 0.85695 0.91383 0.24129 0.13073 0.20707 0.51280 0.21639 0.51720 0.23316 0.50517 0.19327 0.50745 0.21739 0.50296 0.23413 0.51681 0.24731 0.51634 0.25037 0.51628 0.24475 0.51806 0.23994 0.51226 0.25875 0.51629 0.25842 0.51617 0.25908 0.51606 0.25717 0.51601 0.25619 0.51594 0.25605 0.51575 0.25460 0.51149 0.27971 0.51152 0.29746 0.50835 0.27069 0.50885 0.24485 0.50785 0.27990 0.50657 0.22716 0.51038 0.28597 0.51113 0.27859 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 O O O C 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 -0.161785 -0.270134 -0.239049 -0.309875 -0.293515 -0.354723 -0.582300 0.110328 0.528869 0.490182 0.234749 -0.378522 -0.454540 -0.415728 -0.389986 0.059084 -0.249854 -0.229315 -0.229705 -0.262345 -0.246507 -0.242783 -0.371206 -0.704649 -0.697702 0.270803 0.249647 0.301562 0.275163 0.262912 0.235878 0.233290 0.238968 0.242003 0.228991 0.225290 0.224751 0.226764 0.227798 0.228004 0.229652 0.208796 0.191022 0.220963 0.246303 0.212257 0.266268 0.203647 0.210278 0.00000 -5.56296365e-01 8.41873058e-01 8.57628983e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4140 2.1398 0.2180 2.5740 -137.0439 -147.1792 -142.3529 1.2463 -4.1957 -3.9218 5.1481 -4.9872 -0.1609 1.2463 -4.1957 -3.9218 44.1453 -48.3195 -41.5790 -31.7444 -3.8451 -47.0811 -39.2904 -11.8244 11.0658 4.1534 -6853.7748 -2840.7736 -2062.0255 386.3171 170.7393 511.7965 -603.1550 217.2769 -547.1504 -1734.3828 -1582.6195 -830.0730 -238.7452 64.7006 170.6668 0 -1077.0096704 4.903E-9 2.347E-5 3.8274908,-3.7078569,-0.1196339,0.9266212,-3.1194187,-2.9157667 C01 [X(C22H24O3)] -0.5562964 0.8418731 0.0857629 @ 0.000012249 -0.000021023 -0.000016318 -0.000035800 -0.000007635 -0.000020225 -0.000013944 -0.000012179 0.000030946 0.000039682 -0.000068865 -0.000015100 0.000011378 0.000112359 -0.000066874 -0.000103384 0.000021482 0.000054552 0.000014214 -0.000057212 0.000038135 -0.000017499 0.000013305 0.000009826 -0.000018746 0.000013522 0.000017171 -0.000017637 -0.000023789 0.000030032 0.000026665 0.000015232 -0.000022107 -0.000003867 -0.000012672 0.000024766 -0.000017507 0.000018355 -0.000003527 0.000016697 -0.000007481 -0.000012097 -0.000021594 0.000029144 -0.000017548 0.000052083 0.000038871 -0.000005092 -0.000007359 -0.000006168 0.000006432 0.000004033 -0.000033029 -0.000006136 0.000009988 -0.000003056 -0.000009749 0.000029261 -0.000026069 0.000021535 -0.000000628 -0.000008455 -0.000009898 -0.000003771 -0.000000898 0.000021175 0.000031257 -0.000039511 -0.000001659 -0.000004704 -0.000041403 0.000000042 0.000006244 0.000060208 0.000021366 0.000007188 0.000009419 -0.000020982 0.000009092 0.000000649 0.000002980 0.000041723 0.000007358 -0.000015671 -0.000002526 0.000001496 -0.000027018 -0.000009861 0.000015346 0.000000863 -0.000002647 0.000000031 -0.000014991 -0.000002698 -0.000010097 0.000005899 0.000000182 -0.000001851 0.000011826 0.000021896 -0.000012581 0.000002177 -0.000014880 0.000024432 0.000021975 -0.000007195 0.000000025 -0.000001035 -0.000000634 -0.000004642 0.000004064 -0.000001239 -0.000002174 0.000001349 0.000000758 -0.000001661 -0.000003373 -0.000003514 -0.000000575 0.000000916 -0.000003700 -0.000002559 0.000000152 -0.000021533 0.000004558 0.000004151 -0.000004259 0.000005361 -0.000020388 -0.000010377 0.000026914 0.000001635 -0.000004859 -0.000001781 0.000002373 0.000001900 -0.000010370 -0.000013255 -0.000000682 0.000007326 -0.000004735 0.000010610 -0.000018286 -0.000001096 0.000009943 0.000010628 -0.000007464 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,20,17,18,14,15,12,13,7,16,10,9,5,8,4,6,11,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.3,23.1,24.1/rA:49O1OO1CCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s2s3s6;s9;s9;s10;s10;s2;s12;s13;s14;s15;s17s18;s19s20;s16;s16;s23;s4;s5;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000254062 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,20,17,18,14,15,12,13,7,16,10,9,5,8,4,6,11,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.3,23.1,24.1/rA:49O1OO1CCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s2s3s6;s9;s9;s10;s10;s2;s12;s13;s14;s15;s17s18;s19s20;s16;s16;s23;s4;s5;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24102.inp" -scrdir="/scratch/" chk=000254062-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 000254062 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 16 16 16 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000058 0.103902 0.024761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.6174422031 298 696 298 90 90 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 49 49 49 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 0 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,20,17,18,14,15,12,13,7,16,10,9,5,8,4,6,11,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.3,23.1,24.1/rA:49O1OO1CCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s2s3s6;s9;s9;s10;s10;s2;s12;s13;s14;s15;s17s18;s19s20;s16;s16;s23;s4;s5;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339597 0.000000 3.783145 2.338541 0.000000 3.665946 3.706558 2.963841 0.000000 3.653653 4.864915 4.270463 1.593253 0.000000 2.501575 2.387356 2.464541 1.549069 2.479120 0.000000 2.485618 4.645830 4.128641 2.433598 1.548767 2.505212 0.000000 1.250184 3.258970 3.273980 2.456021 2.455283 1.559945 1.531870 0.000000 5.004344 4.249960 3.689189 1.521150 2.650844 2.603705 3.858449 3.846626 0.000000 4.309375 5.503545 5.435876 2.627109 1.528144 3.239031 2.578475 3.273379 3.104974 0.000000 3.029912 1.383723 1.254803 2.568681 3.819040 1.522326 3.679036 2.541250 3.330535 4.733182 0.000000 5.459643 4.444105 4.579281 2.578732 3.428055 3.130980 4.625122 4.424521 1.419503 3.263180 3.924021 0.000000 6.148083 5.193245 4.138349 2.536672 3.581375 3.781077 4.818679 4.975310 1.418755 4.190346 4.175533 2.436095 0.000000 5.719932 6.613468 6.422702 3.470082 2.541856 4.398541 3.840040 4.644489 3.410068 1.419289 5.814511 3.405650 4.186088 0.000000 3.998330 5.439863 5.912834 3.486043 2.589012 3.483497 3.001414 3.285378 4.031606 1.420356 4.982175 3.840677 5.301000 2.435170 0.000000 4.433930 1.513779 2.822277 5.005483 6.248502 3.807231 5.942212 4.554644 5.464586 6.989983 2.481595 5.703728 6.185778 8.079388 6.948069 0.000000 6.851341 5.492963 5.626270 3.871725 4.700574 4.490926 5.993075 5.831754 2.462145 4.409815 5.085928 1.411855 2.814794 4.174642 4.992861 6.589250 0.000000 7.415799 6.121510 5.278298 3.847208 4.815101 4.970999 6.145700 6.263703 2.466420 5.135751 5.287991 2.821891 1.412984 4.832865 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3.478189 5.515365 6.941232 4.573567 6.936018 5.652398 5.564439 7.597355 3.285437 5.648759 6.083814 8.501977 7.656286 1.533500 6.232290 6.636375 9.347164 8.580834 6.707728 9.385885 2.583436 0.000000 3.877359 2.982444 4.423346 6.213825 6.979784 4.742653 6.154815 4.673622 7.087532 7.625547 3.900879 7.300739 8.053819 8.934192 7.223873 2.570991 8.403201 9.071320 9.757832 8.215729 9.232700 9.439756 1.543404 3.955876 0.000000 3.952310 3.954547 2.513830 1.109040 2.173173 2.138591 2.693439 2.821474 2.134994 3.512750 2.617171 3.439658 2.576406 4.275000 4.458878 5.033618 4.586580 3.982692 5.608328 5.749548 4.809211 6.239652 6.239329 5.561223 6.320391 0.000000 4.553939 5.746807 4.779220 2.197964 1.104776 3.405491 2.200775 3.377742 2.998697 2.144048 4.574662 3.963674 3.520402 2.627384 3.421946 7.052223 5.065443 4.726436 4.021210 4.581724 5.389110 4.826739 8.039650 7.681934 7.886128 2.374063 0.000000 2.855961 2.407342 3.294533 2.224070 2.965489 1.105559 3.150415 2.157440 2.808242 3.198557 2.141584 2.792095 4.149877 4.308872 3.103385 3.917675 4.111978 5.137439 5.119973 4.151667 5.126741 5.058475 4.617623 4.558971 4.790075 3.075808 3.993694 0.000000 2.751206 5.434296 5.153702 3.434865 2.254425 3.400465 1.102164 2.190702 4.763910 2.763179 4.621938 5.367609 5.769761 3.997957 2.861180 6.743208 6.719812 7.046935 4.979833 4.122678 7.462060 5.037554 7.244386 7.815530 6.618065 3.778468 2.793384 3.832277 0.000000 2.912807 4.998340 3.999327 2.827151 2.191399 3.052295 1.109710 2.132028 4.292051 3.491820 3.882667 5.293744 4.998016 4.597626 4.085914 6.121977 6.620364 6.387646 5.859327 5.467414 7.093892 6.229441 6.883222 7.148084 6.354526 2.627949 2.402118 3.923352 1.782217 0.000000 4.951135 4.163705 4.774497 2.806538 3.418698 2.904365 4.411848 4.049064 2.185490 2.975980 3.871231 1.096048 3.435732 3.360657 3.148169 5.528080 2.167731 3.917768 3.848384 3.659258 3.437421 3.984811 6.359032 5.628892 6.827340 3.833469 4.184487 2.227359 5.014115 5.247136 0.000000 6.208203 5.470123 3.959289 2.722739 3.685840 4.036515 4.757906 5.046216 2.176421 4.607103 4.287023 3.431145 1.097275 4.689297 5.808698 6.356117 3.911947 2.175640 5.910425 6.833506 3.439600 6.883333 7.760686 6.357048 8.172480 2.307723 3.407864 4.650805 5.750273 4.689726 4.345535 0.000000 6.258292 6.980253 6.445298 3.513585 2.725004 4.740276 4.161156 5.091970 3.291518 2.176595 6.031665 3.563951 3.700253 1.096807 3.430500 8.380073 4.174049 4.289877 2.173303 3.912145 4.506636 3.439251 9.360498 8.721459 9.432605 4.104072 2.395957 4.836591 4.465572 4.699686 3.840837 4.082342 0.000000 3.077384 4.883206 5.542622 3.575219 2.826105 3.137912 2.681034 2.620353 4.400647 2.191581 4.548737 4.311041 5.736066 3.438629 1.096433 6.351754 5.577004 6.743035 3.915900 2.163400 6.680375 3.433837 6.675519 7.225824 6.325983 4.471059 3.800398 2.770154 2.462193 3.781300 3.535114 6.163488 4.350427 0.000000 4.461046 2.117670 2.400511 5.056091 6.283747 3.994007 5.863769 4.581389 5.665922 7.232389 2.531376 6.156939 6.241171 8.342876 7.328844 1.106551 7.093908 7.173049 9.372685 8.479214 7.563597 9.437836 2.192305 2.182406 2.769433 4.848283 6.976977 4.385745 6.707499 5.840730 6.099397 6.217938 8.546941 6.720810 0.000000 7.395326 5.970217 6.446062 4.750485 5.471614 5.165578 6.713683 6.466918 3.450332 4.941045 5.777656 2.173806 3.910644 4.651756 5.282944 7.046197 1.095870 3.436583 4.736392 5.354085 2.179526 5.094179 7.982965 6.617942 8.777031 5.558082 5.921713 4.584028 7.346827 7.441940 2.486910 5.007792 4.810073 5.882632 7.679502 0.000000 8.305480 6.968441 5.893055 4.713526 5.647055 5.893576 6.954668 7.147806 3.454842 6.064395 6.086890 3.917764 2.177236 5.678322 7.194485 7.740117 3.437518 1.095914 6.512245 7.870077 2.180256 7.571861 9.165052 7.275983 9.884353 4.654088 5.401943 6.153398 7.873939 7.069986 5.013673 2.501367 4.993712 7.757739 7.802094 4.346346 0.000000 7.700601 8.417718 8.432656 5.513609 4.716598 6.382565 5.959975 6.705463 5.079745 3.454157 7.767477 4.648307 5.647418 2.175036 3.915692 9.880851 4.856661 5.819712 1.095780 3.436401 5.452819 2.180462 10.664295 10.139770 10.780301 6.338149 4.704109 6.077733 5.958051 6.738100 4.583509 6.293470 2.497233 5.011641 10.264406 4.961187 6.557445 0.000000 5.426642 6.753380 7.739359 5.531591 4.762391 5.278625 5.029179 5.072980 5.835148 3.453441 6.655752 5.216292 7.124959 3.911254 2.175470 8.203064 6.078003 7.781444 3.436343 1.095936 7.326243 2.179321 8.380449 8.855504 8.179264 6.561119 5.542056 4.580445 4.646851 6.123141 4.302755 7.783664 5.008051 2.479350 8.775370 5.980151 8.821643 4.346127 0.000000 8.789574 7.177522 6.913419 5.470230 6.342916 6.329278 7.732598 7.710539 3.949616 6.206286 6.683611 3.445170 3.442823 5.674016 6.999436 8.038710 2.182612 2.182212 6.022157 7.283568 1.095835 6.835607 9.265195 7.393791 10.147541 5.881271 6.409875 6.136956 8.525604 8.179821 4.340417 4.346350 5.319640 7.658613 8.434570 2.514609 2.516252 5.966097 8.095561 0.000000 7.389432 8.331915 8.971812 6.299105 5.479849 6.600695 6.300343 6.710306 6.125936 3.952424 8.028145 5.377237 7.111561 3.443174 3.445790 9.813414 5.776550 7.419922 2.183123 2.181944 6.816591 1.095706 10.254327 10.203276 10.262808 7.312491 5.899095 5.985000 6.041636 7.303227 4.787473 7.858752 4.345334 4.335783 10.369396 5.558774 8.341312 2.517032 2.514823 7.364757 0.000000 4.873689 2.618419 4.736580 6.239027 7.236835 4.808868 6.835943 5.318895 6.671389 7.619669 3.979757 6.520056 7.648642 8.756703 7.173958 2.160833 7.368966 8.391303 9.406996 7.948660 8.268044 9.042583 1.107380 2.829774 2.189169 6.564579 8.209925 4.471788 7.396476 7.259690 6.014246 8.017556 9.287450 6.454879 3.090087 7.541202 9.243060 10.353068 7.885042 9.044360 9.757777 0.000000 5.671672 3.388269 4.848077 7.048313 8.158227 5.711006 7.647442 6.163889 7.550678 8.800642 4.523370 7.645236 8.318586 9.961791 8.525517 2.147808 8.474243 9.093252 10.764417 9.445838 9.168093 10.531611 1.108584 2.763781 2.189462 7.107535 9.023743 5.670508 8.292381 7.834680 7.321499 8.501359 10.366909 7.783894 2.576529 8.776927 9.810588 11.702126 9.463117 9.935434 11.318314 1.779346 0.000000 6.012898 2.716588 4.202244 5.743784 7.122357 4.765775 7.221008 5.914013 5.633226 7.563725 3.730650 5.437026 6.264892 8.410936 7.497842 2.184222 5.907318 6.684886 9.110653 8.270074 6.521945 9.047717 2.831292 1.104412 4.288632 5.986700 7.934139 4.491303 8.040888 7.587029 5.304240 6.712792 8.714903 7.109086 3.102072 6.119316 7.400429 9.884687 8.471386 7.139196 9.781622 2.629188 3.083209 0.000000 5.917403 2.718049 3.047051 5.024751 6.549632 4.367146 6.720178 5.603735 4.915225 7.282244 3.089508 5.125770 5.234224 8.073532 7.537555 2.184485 5.622252 5.728301 8.983824 8.501859 5.912339 9.182602 3.531837 1.103220 4.752746 4.972330 7.176352 4.482531 7.685703 6.868784 5.310982 5.466069 8.168036 7.234066 2.508028 6.124344 6.288746 9.708459 8.905951 6.587461 10.034132 3.818383 3.786039 1.794687 0.000000 6.592525 3.433635 4.239133 6.533652 7.967460 5.603537 7.894062 6.596843 6.592940 8.678689 4.235989 6.714053 7.006118 9.590303 8.737461 2.174433 7.227701 7.506799 10.449782 9.668810 7.613692 10.488606 2.865060 1.105491 4.267625 6.483294 8.676042 5.638173 8.772890 8.027094 6.724722 7.206074 9.782302 8.270594 2.543606 7.596837 8.055901 11.235423 9.916361 8.235103 11.299643 3.239115 2.595256 1.792039 1.788550 0.000000 2.832237 2.640039 4.107889 5.450298 6.058440 3.946187 5.180242 3.697339 6.425902 6.646735 3.399046 6.640442 7.492158 7.987480 6.194763 2.826787 7.832899 8.572757 8.796141 7.202422 8.728248 8.453494 2.195075 4.283544 1.103933 5.649583 6.998418 3.976907 5.577615 5.467765 6.100728 7.635783 8.532161 5.264932 3.067512 8.220149 9.438218 9.838942 7.171762 9.688837 9.287805 2.565090 3.110762 4.541860 4.936595 4.830384 0.000000 4.106675 3.452445 4.308744 6.424571 7.195501 5.065381 6.274007 4.893994 7.393536 8.025839 4.086222 7.797014 8.237607 9.345871 7.762503 2.855838 8.926245 9.319231 10.281418 8.862587 9.635875 10.068844 2.198356 4.267622 1.106574 6.342836 8.003067 5.336053 6.776415 6.279312 7.435503 8.210274 9.754084 6.869574 2.607783 9.405483 10.054904 11.297222 8.904974 10.573606 10.949899 3.112837 2.536980 4.835580 4.950888 4.442348 1.786047 0.000000 4.553138 3.950462 5.523672 7.175813 7.842531 5.666067 6.955681 5.483721 8.046247 8.375397 4.945779 8.157609 9.070677 9.701614 7.824418 3.526890 9.244129 10.065368 10.435325 8.712132 10.147938 9.991514 2.195459 4.771764 1.104979 7.347036 8.786028 5.596778 7.295814 7.207336 7.591276 9.230243 10.275088 6.870932 3.804672 9.532069 10.906857 11.476670 8.544114 11.042842 10.749677 2.521305 2.547752 4.963909 5.669355 4.973330 1.790247 1.786345 0.000000 C22H24O3 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 0 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,20,17,18,14,15,12,13,7,16,10,9,5,8,4,6,11,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.3,23.1,24.1/rA:49O1OO1CCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s2s3s6;s9;s9;s10;s10;s2;s12;s13;s14;s15;s17s18;s19s20;s16;s16;s23;s4;s5;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007856 0.1564764 0.1245818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 17162 LenP2D= 53152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 289 290 290 291 292 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1076.52339635876 -1076.49293884249 0.030457516272 -1076.80601065790 -0.313071815413 -1076.87206856007 -0.066057902164 -1076.99932155132 -0.127252991250 -1077.00685791953 -0.007536368213 -1077.00909225006 -0.002234330530 -1077.00947189017 -0.000379640106 -1077.00949241671 -0.000020526545 -1077.00960784316 -0.000115426444 -1077.00961484983 -0.000007006669 -1077.00961122441 0.000003625419 -1077.00961578387 -0.000004559469 -1077.00961591754 -0.000000133662 -1077.00961592632 -0.000000008781 -1077.00961592640 -0.000000000087 -1077.00961592645 -0.000000000046 -1077.00961592647 -0.000000000018 -1077.00961593 18 1.071514303262e+03 -6.851074818769e+03 2.530933457378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 760000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.53D+02 6.21D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 7.74D+01 1.57D+00. 147 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.66D-01 4.12D-02. 147 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 7.66D-05 4.91D-04. 88 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.65D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.15D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.18D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 684 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.166 -19.933 240.537 12.575 12.903 210.393 390.735 -68.376 421.994 35.137 61.114 448.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9198.200S 2018-02-14T19:47:11.000+01:00 -18.80150 -18.77258 -18.75910 -10.02934 -10.00551 -9.95624 -9.92917 -9.92667 -9.92394 -9.91986 -9.91724 -9.91639 -9.91102 -9.91007 -9.90976 -9.90953 -9.90720 -9.90696 -9.90653 -9.90615 -9.90522 -9.90439 -9.89485 -9.88846 -9.87188 -1.00435 -0.96964 -0.92798 -0.80161 -0.77791 -0.76713 -0.73067 -0.70373 -0.69071 -0.67781 -0.67491 -0.66825 -0.65507 -0.62558 -0.58920 -0.56932 -0.55096 -0.54789 -0.54474 -0.53278 -0.51010 -0.50443 -0.48621 -0.47650 -0.45822 -0.45509 -0.42656 -0.42319 -0.41506 -0.41147 -0.40540 -0.40159 -0.39724 -0.39173 -0.38783 -0.38038 -0.37537 -0.37511 -0.37361 -0.36985 -0.35971 -0.35545 -0.35129 -0.34861 -0.34322 -0.33059 -0.32569 -0.32166 -0.31557 -0.31299 -0.30215 -0.30094 -0.30016 -0.29969 -0.29516 -0.29166 -0.28910 -0.28041 -0.25243 -0.23269 -0.22980 -0.22740 -0.22309 -0.21941 -0.21011 -0.08194 -0.04719 -0.04577 -0.04232 -0.03686 -0.03488 0.05775 0.07350 0.07817 0.08256 0.08797 0.09110 0.09669 0.09770 0.10172 0.11374 0.12227 0.12584 0.13001 0.13085 0.13396 0.13503 0.13821 0.13854 0.14048 0.14448 0.15230 0.15460 0.16142 0.16501 0.16763 0.17262 0.17516 0.17817 0.17984 0.19169 0.19287 0.19485 0.20129 0.20364 0.21038 0.21499 0.21555 0.21971 0.22559 0.22830 0.23241 0.23811 0.24871 0.25572 0.25837 0.26193 0.26420 0.27175 0.27765 0.28016 0.28664 0.29656 0.29878 0.30326 0.31021 0.31477 0.32277 0.32466 0.33072 0.33840 0.34288 0.34903 0.34999 0.35471 0.35716 0.35945 0.36485 0.36515 0.37116 0.37553 0.38294 0.38488 0.39166 0.39409 0.39593 0.39696 0.40692 0.41219 0.41619 0.42084 0.42511 0.43676 0.43689 0.44101 0.44535 0.45112 0.45737 0.46733 0.47239 0.47574 0.48210 0.49350 0.49773 0.50897 0.51209 0.52148 0.52434 0.53098 0.54140 0.54704 0.55987 0.57136 0.58624 0.59638 0.60222 0.61317 0.61882 0.62328 0.63312 0.63605 0.66075 0.66550 0.67414 0.68329 0.69564 0.71401 0.71844 0.73269 0.74532 0.74968 0.77287 0.80071 0.81728 0.83227 0.84128 0.84349 0.87022 0.88491 0.90169 0.90761 0.91078 0.91466 0.92239 0.92668 0.93279 0.95074 0.95410 0.97252 0.98480 0.99432 0.99758 1.02149 1.03201 1.03933 1.04892 1.05536 1.06131 1.07247 1.08691 1.09162 1.10576 1.11640 1.12961 1.14219 1.14477 1.15246 1.17902 1.18507 1.20087 1.21082 1.22985 1.23907 1.26273 1.29111 1.29630 1.30985 1.36385 1.37761 1.38528 1.41758 1.45486 1.49862 1.52540 1.53603 1.68090 1.75783 1.79669 22.29630 22.37223 22.42896 22.48022 22.52090 22.52875 22.55282 22.55805 22.56730 22.60973 22.61352 22.63334 22.64741 22.65461 22.66672 22.67542 22.68388 22.69449 22.69887 22.72162 22.78236 22.78574 41.51804 41.54709 41.57655 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 O O O C 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 -0.161746 -0.270178 -0.239114 -0.309940 -0.293617 -0.354647 -0.582330 0.110086 0.528664 0.490243 0.234992 -0.378419 -0.454591 -0.415627 -0.389852 0.059255 -0.249800 -0.229248 -0.229750 -0.262308 -0.246566 -0.242792 -0.371231 -0.704820 -0.697659 0.270798 0.249671 0.301571 0.275161 0.262946 0.235913 0.233323 0.238909 0.241979 0.228962 0.225281 0.224746 0.226765 0.227770 0.228042 0.229636 0.208774 0.191007 0.220975 0.246357 0.212267 0.266223 0.203636 0.210280 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 C C C C C C C C C C C C C C C C C C C C C C -0.161746 -0.270178 -0.239114 -0.039142 -0.043946 -0.053076 -0.044223 0.110086 0.528664 0.490243 0.234992 -0.142506 -0.221268 -0.176717 -0.147873 0.288218 -0.024519 -0.004502 -0.002985 -0.034538 -0.018524 -0.013156 0.028551 -0.025221 -0.017520 0.00000 -7.55538137e-01 5.26266929e-01 -4.21103150e-01 2.50166372e+02 -1.99325087e+01 2.40537082e+02 1.25754465e+01 1.29027893e+01 2.10392747e+02 -8.5901 -7.2511 -0.0006 0.0003 0.0005 5.5739 21.0038 24.1000 28.9288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9472 23.8916 28.8095 33.6804 39.7727 54.4697 58.5647 71.3030 79.6505 110.8201 117.1324 145.9286 173.4015 179.3553 215.7868 221.1950 227.0994 234.6671 241.2673 272.7782 289.5712 344.3383 353.5801 391.1527 402.0271 405.0905 420.8549 436.7847 475.0973 497.1253 506.9170 519.4020 542.6890 587.9775 613.7647 617.7086 619.3530 650.4646 703.8915 704.6549 713.1626 726.9688 734.9336 741.6212 759.8577 789.2538 810.9646 815.9988 848.7970 850.5821 852.5403 862.3349 893.5742 918.9764 922.5637 944.6969 968.0600 974.6895 975.5523 979.8471 990.2839 991.7190 994.3444 995.4656 995.6732 1007.2971 1028.5584 1031.4208 1034.8115 1063.3584 1086.7805 1093.8669 1099.7243 1109.2678 1115.8044 1130.9307 1141.2643 1172.4299 1173.5339 1178.6574 1183.5644 1190.4648 1197.7726 1205.4557 1223.3960 1233.4210 1241.4935 1253.3505 1261.4671 1282.1686 1298.5870 1313.7796 1323.1606 1332.2346 1354.0967 1358.9298 1363.8269 1384.9674 1387.1139 1392.0734 1399.8346 1426.9550 1442.9283 1445.8219 1451.7172 1466.4042 1476.6376 1478.6560 1485.5783 1486.9007 1495.4715 1590.5398 1592.5345 1612.9993 1614.6354 1620.2162 1658.2962 2980.5607 2983.8245 2984.3986 2986.6812 2990.0513 3021.2922 3029.3809 3031.7816 3041.2510 3074.5148 3084.8717 3086.7955 3092.2724 3099.8558 3116.4673 3118.7906 3120.6072 3123.1020 3134.3736 3135.0516 3145.1384 3145.9466 3162.7972 3163.1261 5.1185 3.6994 3.9378 4.5433 4.2474 6.1895 4.2760 4.7162 6.8851 2.7262 3.2107 4.6118 3.3691 3.3803 1.1246 3.3895 4.3557 1.7558 2.1957 3.7803 4.1623 4.1632 4.3729 3.2309 2.8091 2.8081 3.0833 3.7727 3.0190 3.3279 3.6398 3.9604 3.8021 4.1675 6.3311 6.1676 6.1101 6.0072 1.8218 1.7345 3.9858 4.5772 2.9406 2.1469 2.0550 2.3928 1.6420 3.2201 2.3197 1.2579 1.3139 2.7162 2.5625 1.5823 1.5267 4.0197 1.2932 1.4437 1.4410 3.1340 5.6062 5.5419 1.3884 1.3487 1.3178 2.2378 2.2086 2.1525 3.0440 2.3582 1.6195 2.5780 1.9935 2.2076 1.4860 2.2549 2.6901 1.0620 1.0568 1.9114 1.7439 1.2046 1.1327 1.2738 2.1369 1.5996 1.5934 1.6388 1.2615 1.4534 1.3085 1.5361 1.4100 1.3040 1.4811 1.6654 1.9287 4.8044 1.2254 3.0586 1.2075 1.1146 2.0502 2.0230 1.0779 1.0552 1.0475 1.0427 2.2559 2.3171 1.0513 5.8296 5.8615 6.0207 6.0831 9.8331 12.3656 1.0402 1.0541 1.0768 1.0728 1.0386 1.0887 1.0825 1.0858 1.0976 1.0993 1.0950 1.0987 1.1004 1.1008 1.0866 1.0855 1.0875 1.0861 1.0912 1.0913 1.0959 1.0960 1.1015 1.1015 0.0013 0.0012 0.0019 0.0030 0.0040 0.0108 0.0086 0.0141 0.0257 0.0197 0.0260 0.0579 0.0597 0.0641 0.0309 0.0977 0.1324 0.0570 0.0753 0.1657 0.2056 0.2908 0.3221 0.2913 0.2675 0.2715 0.3218 0.4241 0.4015 0.4846 0.5511 0.6295 0.6597 0.8489 1.4052 1.3865 1.3809 1.4975 0.5318 0.5074 1.1944 1.4252 0.9358 0.6957 0.6991 0.8782 0.6363 1.2633 0.9847 0.5362 0.5627 1.1900 1.2055 0.7873 0.7656 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