Gaussian 09 GINC-KIMIK2097 CBGUSER 000160531 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:18,16,17,11,10,14,20,8,15,9,19,12,21,3,5,4,13,7,6,2,1/CRV:3.3,12.3,13.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCC3C3CCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s7;s1s6;s10s13;s7;s6;s11s12;s7;s12;s15;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7311.inp" -scrdir="/scratch/" chk=000160531.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160531 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 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 13 21 4 5 11 22 7 8 23 6 10 24 9 13 16 12 15 18 9 25 26 27 28 14 29 30 17 31 32 17 19 14 33 34 20 35 36 37 38 39 40 41 42 43 21 44 45 21 46 47 1.2238 1.2311 1.5645 1.5305 1.5352 1.0953 1.5782 1.5572 1.1018 1.54 1.5249 1.1043 1.524 1.5181 1.5395 1.5353 1.5628 1.5475 1.54 1.094 1.0946 1.0979 1.0969 1.536 1.0945 1.0953 1.4947 1.0967 1.0973 1.3441 1.5051 1.5196 1.0937 1.092 1.5276 1.0929 1.0996 1.0967 1.0932 1.0954 1.0874 1.0946 1.0969 1.0941 1.5167 1.0953 1.0937 1.5176 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 10 5 5 5 9 9 13 4 4 4 12 12 15 4 4 4 9 9 25 6 6 6 8 8 27 5 5 5 14 14 29 3 3 3 17 17 31 7 7 17 1 1 6 10 10 10 13 13 33 7 7 7 20 20 35 6 6 6 37 37 38 11 11 12 7 7 7 41 41 42 12 12 12 21 21 44 15 15 15 21 21 46 2 2 19 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 5 11 22 11 22 22 7 8 23 8 23 23 6 10 24 10 24 24 9 13 16 13 16 16 12 15 18 15 18 18 9 25 26 25 26 26 8 27 28 27 28 28 14 29 30 29 30 30 17 31 32 31 32 32 17 19 19 6 14 14 13 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 12 40 40 41 42 43 42 43 43 21 44 45 44 45 45 21 46 47 46 47 47 19 20 20 109.077 111.1136 109.4461 111.0879 108.7981 107.2662 110.8396 112.1049 106.4602 114.4548 106.9558 105.4166 112.0369 119.7319 106.4435 104.2329 108.3758 105.4572 107.4806 98.2961 115.9648 116.6379 111.5189 106.5902 109.7232 111.3283 111.5236 108.5028 108.026 107.6208 114.2729 110.2992 110.1372 108.2271 107.3568 106.191 110.8843 110.3612 110.6816 109.2971 109.6212 105.8657 102.6567 112.6738 111.6661 111.0693 111.0919 107.703 114.3109 109.1745 110.1778 108.9136 107.3243 106.6507 123.1168 116.1756 120.4435 124.727 123.9025 111.3551 102.9871 111.1025 111.6146 108.8374 111.0784 110.936 113.0868 111.8302 109.5453 109.2235 107.5572 105.2145 110.1711 112.9088 112.4138 107.3181 106.305 107.3759 124.6636 115.7656 119.47 111.6516 111.3965 112.4246 106.4305 108.0481 106.5605 106.6301 112.0366 111.6737 108.5908 109.5257 108.3183 109.7063 111.38 109.6052 108.876 108.4505 108.7654 121.292 121.1634 117.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 22 22 22 4 4 4 11 11 11 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 13 13 13 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 13 13 13 4 4 15 15 18 18 4 4 4 12 12 12 18 18 18 4 4 4 12 12 12 15 15 15 4 4 4 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 3 3 31 31 32 32 7 7 19 19 7 7 7 17 17 17 1 1 1 6 6 6 7 7 7 35 35 35 36 36 36 12 12 44 44 45 45 15 15 46 46 47 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 7 8 23 7 8 23 7 8 23 6 10 24 6 10 24 6 10 24 17 31 32 17 31 32 17 31 32 12 15 18 12 15 18 12 15 18 9 25 26 9 25 26 9 25 26 9 13 16 9 13 16 9 13 16 14 29 30 14 29 30 14 29 30 8 27 28 8 27 28 8 27 28 1 14 1 14 1 14 37 38 39 37 38 39 37 38 39 17 19 17 19 17 19 20 35 36 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 6 27 28 6 27 28 6 27 28 13 33 34 13 33 34 13 33 34 12 40 12 40 12 40 11 40 11 40 21 44 45 21 44 45 10 33 34 10 33 34 21 46 47 21 46 47 21 46 47 2 20 2 20 2 20 2 19 2 19 2 19 -178.5932 -49.3434 65.44 58.6113 -172.139 -57.3556 -59.6667 69.583 -175.6335 60.0972 -177.4481 -58.2012 -177.0918 -54.6372 64.6098 -59.2324 63.2222 -177.5308 -37.7494 -160.0027 83.19 -159.378 78.3688 -38.4386 81.8372 -40.416 -157.2234 -48.8921 -169.0176 70.7624 -176.876 62.9986 -57.2215 66.7672 -53.3583 -173.5784 46.9445 -75.2396 167.8694 174.2835 52.0995 -64.7916 -68.4751 169.3408 52.4498 -65.2803 173.3236 60.248 163.827 42.4309 -70.6448 51.865 -69.5311 177.3933 -170.5745 69.8791 -51.4914 -44.3724 -163.9189 74.7107 69.6803 -49.8662 -171.2367 59.006 -62.2512 -179.1098 168.1051 46.8479 -70.0107 -69.1339 169.6089 52.7504 155.3317 -26.0494 40.9543 -140.4268 -84.3296 94.2893 179.0668 -60.9646 60.704 -57.4872 62.4813 -175.85 70.8544 -169.1771 -47.5085 21.171 -152.9394 143.0019 -31.1085 -100.6006 85.289 89.3455 -34.4564 -150.7009 -31.4985 -155.3003 88.4552 -148.157 88.0412 -28.2033 66.094 -175.0642 -55.5352 -173.2528 -54.4109 65.118 -56.283 62.5589 -177.9122 -52.1959 69.6858 -174.6982 71.1141 -167.0042 -51.3882 -174.6495 -52.7679 62.8481 26.4065 -89.9646 145.6408 147.064 30.6929 -93.7017 -93.0774 150.5515 26.1569 9.3164 -174.3673 131.712 -51.9717 -113.1902 63.1261 -0.9507 -177.14 172.9175 -3.2718 63.8122 -177.5125 -55.7956 -110.4666 8.2087 129.9256 178.8358 -63.1896 59.2298 0.2034 118.178 -119.4026 60.0184 -60.5967 178.9941 -174.7602 64.6248 -55.7845 -61.0671 178.3179 57.9086 148.0687 -32.1383 27.1648 -153.0422 -90.9417 88.8513 154.4236 -25.3697 -83.4559 96.7508 34.7391 -145.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 14488 LenP2D= 46955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00232 0.00252 0.00318 0.00457 0.00462 0.00552 0.00645 0.00711 0.01036 0.01315 0.01393 0.01645 0.01768 0.01975 0.02072 0.02628 0.02662 0.03094 0.03191 0.03540 0.03742 0.04050 0.04161 0.04329 0.04451 0.04634 0.04671 0.04699 0.04756 0.04820 0.04996 0.05016 0.05050 0.05257 0.05282 0.05315 0.05422 0.05492 0.05579 0.05587 0.05617 0.05705 0.05734 0.06110 0.06329 0.06725 0.06807 0.07310 0.07576 0.07781 0.07874 0.08327 0.08412 0.08471 0.08578 0.08815 0.09092 0.09523 0.09616 0.10358 0.10498 0.10658 0.11124 0.11423 0.12896 0.13298 0.14167 0.15076 0.15564 0.15870 0.15893 0.15998 0.16022 0.16031 0.16062 0.16128 0.17596 0.18652 0.19725 0.19818 0.21513 0.21932 0.22322 0.23042 0.24623 0.24830 0.25090 0.25654 0.26454 0.26735 0.26842 0.27766 0.27881 0.28259 0.28319 0.28472 0.28981 0.29094 0.29642 0.29746 0.29961 0.30252 0.30656 0.31488 0.32422 0.33193 0.33586 0.33757 0.33802 0.33939 0.34004 0.34038 0.34045 0.34080 0.34116 0.34188 0.34211 0.34226 0.34270 0.34303 0.34317 0.34329 0.34345 0.34385 0.34420 0.34479 0.34512 0.34568 0.34690 0.35046 0.37127 0.53848 0.90921 0.93474 RFO step: Lambda=-5.07247874D-08. 1 2 0.00061788 0.00000024 0.00000061 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 2.36984 2.37507 2.96262 2.91317 2.92294 2.09658 2.97903 2.94793 2.10806 2.93942 2.93470 2.11035 2.91234 2.91252 2.95395 2.91258 2.98229 2.94774 2.93496 2.09010 2.09112 2.09506 2.09037 2.94205 2.08532 2.09053 2.85565 2.09544 2.10459 2.56950 2.87110 2.92533 2.09266 2.08801 2.92348 2.08636 2.09382 2.08769 2.08467 2.08777 2.07916 2.08946 2.08975 2.08640 2.91126 2.08512 2.10089 2.88818 2.09836 2.08682 1.89882 1.94325 1.89698 1.93305 1.90592 1.88520 1.94913 1.95142 1.85162 1.97317 1.85833 1.87160 1.97838 2.10508 1.84838 1.81901 1.84507 1.84927 1.89844 1.76466 1.98758 2.04287 1.93928 1.82736 1.91546 1.93432 1.94921 1.87950 1.89659 1.88694 1.99368 1.91099 1.91609 1.89891 1.89018 1.84828 1.91634 1.90606 1.93701 1.91815 1.92198 1.86361 1.78993 1.96615 1.93779 1.95846 1.93947 1.87311 1.97959 1.91692 1.90996 1.92112 1.89325 1.83740 2.15575 2.01388 2.10910 2.20637 2.18800 1.88881 1.84545 1.94834 2.00177 1.88108 1.92769 1.85722 1.98313 1.91770 1.90585 1.91150 1.89164 1.84904 1.90595 1.94976 1.96128 1.88802 1.88014 1.87603 2.17259 2.03602 2.07368 1.94476 1.92841 1.95009 1.87117 1.89276 1.87340 1.91213 1.97027 1.94596 1.89992 1.86783 1.86414 1.93430 1.91967 1.96119 1.87632 1.90356 1.86565 2.14095 2.15379 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0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00012 -0.00008 0.00003 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00004 0.00009 0.00001 -0.00019 0.00007 -0.00001 0.00002 -0.00007 0.00006 -0.00007 0.00009 -0.00004 -0.00007 0.00003 0.00009 0.00001 0.00004 -0.00011 0.00007 -0.00003 0.00004 0.00004 -0.00009 -0.00003 0.00014 -0.00002 -0.00003 -0.00010 -0.00001 0.00001 -0.00014 -0.00001 0.00009 0.00001 0.00005 0.00000 0.00011 -0.00013 0.00010 -0.00001 -0.00003 -0.00004 -0.00006 0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00005 -0.00006 0.00011 -0.00007 0.00009 -0.00002 -0.00006 0.00009 -0.00001 0.00010 -0.00003 -0.00010 0.00003 0.00007 -0.00002 -0.00005 -0.00002 -0.00002 0.00008 -0.00007 -0.00002 -0.00004 -0.00007 0.00007 0.00002 0.00003 -0.00002 0.00015 -0.00001 -0.00004 0.00000 -0.00003 -0.00008 -0.00016 -0.00002 0.00006 0.00003 0.00008 0.00000 -0.00002 0.00004 -0.00002 -0.00018 -0.00013 -0.00014 -0.00030 -0.00025 -0.00026 -0.00032 -0.00026 -0.00028 0.00008 -0.00008 -0.00003 0.00025 0.00009 0.00014 0.00022 0.00005 0.00010 0.00074 0.00077 0.00084 0.00063 0.00067 0.00074 0.00071 0.00075 0.00081 -0.00026 -0.00025 -0.00019 -0.00028 -0.00027 -0.00021 -0.00027 -0.00026 -0.00020 -0.00004 -0.00011 -0.00008 0.00002 -0.00006 -0.00003 -0.00002 -0.00010 -0.00007 0.00021 0.00032 0.00038 0.00022 0.00033 0.00039 0.00028 0.00040 0.00046 -0.00063 -0.00055 -0.00061 -0.00069 -0.00061 -0.00066 -0.00069 -0.00061 -0.00067 -0.00035 -0.00029 -0.00028 -0.00046 -0.00041 -0.00040 -0.00050 -0.00045 -0.00044 0.00021 0.00016 0.00026 0.00021 0.00023 0.00018 -0.00067 -0.00067 -0.00065 -0.00053 -0.00052 -0.00051 -0.00060 -0.00059 -0.00058 0.00039 0.00034 0.00039 0.00035 0.00030 0.00025 -0.00041 -0.00057 -0.00050 -0.00035 -0.00051 -0.00044 -0.00035 -0.00051 -0.00044 0.00013 0.00009 0.00007 0.00013 0.00009 0.00007 0.00011 0.00007 0.00005 0.00024 0.00024 0.00019 0.00028 0.00028 0.00022 0.00021 0.00021 0.00016 0.00079 0.00094 0.00094 0.00070 0.00085 0.00084 0.00075 0.00089 0.00089 -0.00067 -0.00080 -0.00078 -0.00090 -0.00085 -0.00098 0.00008 0.00021 0.00013 0.00026 -0.00041 -0.00030 -0.00045 -0.00045 -0.00034 -0.00048 -0.00064 -0.00078 -0.00079 -0.00059 -0.00072 -0.00074 0.00046 0.00053 0.00050 0.00061 0.00068 0.00065 0.00053 0.00060 0.00057 0.00017 0.00046 0.00008 0.00038 0.00019 0.00049 -0.00019 -0.00048 -0.00028 -0.00058 -0.00022 -0.00051 2.36983 2.37506 2.96263 2.91321 2.92294 2.09655 2.97910 2.94790 2.10803 2.93950 2.93461 2.11035 2.91244 2.91252 2.95383 2.91263 2.98211 2.94776 2.93499 2.09009 2.09110 2.09503 2.09036 2.94201 2.08532 2.09055 2.85559 2.09545 2.10457 2.56949 2.87106 2.92521 2.09271 2.08799 2.92349 2.08635 2.09384 2.08769 2.08465 2.08778 2.07915 2.08946 2.08975 2.08638 2.91123 2.08511 2.10092 2.88813 2.09837 2.08679 1.89882 1.94337 1.89690 1.93309 1.90584 1.88520 1.94916 1.95140 1.85162 1.97320 1.85828 1.87160 1.97842 2.10517 1.84839 1.81882 1.84514 1.84926 1.89847 1.76460 1.98764 2.04279 1.93936 1.82732 1.91539 1.93436 1.94929 1.87951 1.89663 1.88683 1.99374 1.91096 1.91613 1.89895 1.89009 1.84824 1.91648 1.90604 1.93699 1.91804 1.92197 1.86362 1.78979 1.96614 1.93788 1.95847 1.93952 1.87312 1.97970 1.91679 1.91006 1.92111 1.89322 1.83736 2.15570 2.01392 2.10912 2.20634 2.18804 1.88880 1.84540 1.94828 2.00189 1.88101 1.92778 1.85720 1.98308 1.91778 1.90585 1.91159 1.89160 1.84894 1.90598 1.94983 1.96126 1.88797 1.88012 1.87601 2.17267 2.03595 2.07367 1.94473 1.92834 1.95017 1.87119 1.89279 1.87339 1.91228 1.97026 1.94593 1.89993 1.86780 1.86406 1.93414 1.91965 1.96125 1.87635 1.90365 1.86566 2.14093 2.15383 1.98840 -3.11955 -0.88893 1.14588 1.02838 -3.02419 -0.98937 -1.04611 1.18451 -3.06386 1.01055 -3.09988 -1.00461 -3.13118 -0.95842 1.13685 -1.05727 1.11548 -3.07244 -0.67844 -2.83616 1.43820 -2.79380 1.33166 -0.67716 1.40304 -0.75468 -2.76351 -0.82777 -2.90143 1.27674 -3.04664 1.16288 -0.94214 1.18591 -0.88776 -2.99277 0.89498 -1.23941 3.02172 3.11267 0.97828 -1.04378 -1.12771 3.02109 0.99904 -1.07933 3.04338 1.09393 2.88309 0.72262 -1.22684 0.93776 -1.22272 3.11101 -2.95242 1.22184 -0.87963 -0.70642 -2.81535 1.36637 1.23593 -0.87300 -2.97446 0.99440 -1.10984 3.12344 2.97879 0.87456 -1.17535 -1.20707 2.97187 0.92197 2.68118 -0.46567 0.62287 -2.52397 -1.53279 1.60355 3.08926 -1.10618 1.00413 -1.04277 1.04497 -3.12790 1.17804 -3.01741 -0.90710 0.33789 -2.70302 2.44506 -0.59585 -1.79822 1.44406 1.60967 -0.53881 -2.55972 -0.48555 -2.63402 1.62825 -2.53183 1.60288 -0.41804 1.24414 -2.96083 -0.87633 -2.92362 -0.84541 1.23909 -0.88841 1.18981 -3.00888 -0.94458 1.15238 -3.08255 1.19636 -2.98987 -0.94161 -3.08556 -0.98860 1.05966 0.40386 -1.63691 2.53229 2.51806 0.47729 -1.63669 -1.66778 2.57464 0.46065 0.18470 -3.00297 2.34006 -0.84762 -1.94136 1.15415 -0.01234 -3.10692 3.02329 -0.07129 1.13068 -3.03207 -0.93367 -1.91314 0.20729 2.30569 -3.10579 -1.02011 1.00204 0.04099 2.12666 -2.13437 1.07890 -0.99342 -3.06956 -3.05242 1.15845 -0.91770 -1.04285 -3.11517 1.09187 2.64662 -0.48799 0.48439 -2.65023 -1.52426 1.62431 2.61730 -0.53133 -1.56757 1.56699 0.44935 -2.69928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.003550 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364711e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 13 21 4 5 11 22 7 8 23 6 10 24 9 13 16 12 15 18 9 25 26 27 28 14 29 30 17 31 32 17 19 14 33 34 20 35 36 37 38 39 40 41 42 43 21 44 45 21 46 47 1.2541 1.2568 1.5678 1.5416 1.5468 1.1095 1.5764 1.56 1.1155 1.5555 1.553 1.1167 1.5411 1.5412 1.5632 1.5413 1.5782 1.5599 1.5531 1.106 1.1066 1.1087 1.1062 1.5569 1.1035 1.1063 1.5111 1.1089 1.1137 1.3597 1.5193 1.548 1.1074 1.1049 1.547 1.1041 1.108 1.1048 1.1032 1.1048 1.1002 1.1057 1.1058 1.1041 1.5406 1.1034 1.1117 1.5284 1.1104 1.1043 -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 = -0.0001|-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 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 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 10 5 5 5 9 9 13 4 4 4 12 12 15 4 4 4 9 9 25 6 6 6 8 8 27 5 5 5 14 14 29 3 3 3 17 17 31 7 7 17 1 1 6 10 10 10 13 13 33 7 7 7 20 20 35 6 6 6 37 37 38 11 11 12 7 7 7 41 41 42 12 12 12 21 21 44 15 15 15 21 21 46 2 2 19 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 5 11 22 11 22 22 7 8 23 8 23 23 6 10 24 10 24 24 9 13 16 13 16 16 12 15 18 15 18 18 9 25 26 25 26 26 8 27 28 27 28 28 14 29 30 29 30 30 17 31 32 31 32 32 17 19 19 6 14 14 13 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 12 40 40 41 42 43 42 43 43 21 44 45 44 45 45 21 46 47 46 47 47 19 20 20 108.7942 111.34 108.6889 110.7558 109.2012 108.0139 111.6767 111.8084 106.09 113.0541 106.4744 107.2349 113.3528 120.6121 105.9043 104.2217 105.7148 105.9554 108.7728 101.1077 113.8797 117.0478 111.1123 104.7001 109.7478 110.8286 111.6813 107.6873 108.6663 108.1137 114.2292 109.4915 109.7836 108.7996 108.2994 105.8984 109.7981 109.2091 110.9826 109.9017 110.1213 106.7769 102.5554 112.6521 111.0273 112.2115 111.1233 107.3215 113.4223 109.8315 109.4329 110.0723 108.4753 105.2751 123.5156 115.3865 120.8427 126.4155 125.363 108.2207 105.7365 111.6318 114.6932 107.7777 110.4484 106.411 113.6252 109.8758 109.1972 109.5207 108.3827 105.9421 109.2026 111.7128 112.3731 108.1755 107.724 107.4887 124.4805 116.6553 118.8134 111.4268 110.4897 111.7322 107.2102 108.4473 107.3379 109.5568 112.8881 111.4954 108.8576 107.019 106.8074 110.8272 109.989 112.3679 107.5052 109.066 106.8941 122.6673 123.4029 113.9286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 11 22 22 22 4 4 4 11 11 11 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 13 13 13 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 13 13 13 4 4 15 15 18 18 4 4 4 12 12 12 18 18 18 4 4 4 12 12 12 15 15 15 4 4 4 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 3 3 31 31 32 32 7 7 19 19 7 7 7 17 17 17 1 1 1 6 6 6 7 7 7 35 35 35 36 36 36 12 12 44 44 45 45 15 15 46 46 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 7 8 23 7 8 23 7 8 23 6 10 24 6 10 24 6 10 24 17 31 32 17 31 32 17 31 32 12 15 18 12 15 18 12 15 18 9 25 26 9 25 26 9 25 26 9 13 16 9 13 16 9 13 16 14 29 30 14 29 30 14 29 30 8 27 28 8 27 28 8 27 28 1 14 1 14 1 14 37 38 39 37 38 39 37 38 39 17 19 17 19 17 19 20 35 36 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 6 27 28 6 27 28 6 27 28 13 33 34 13 33 34 13 33 34 12 40 12 40 12 40 11 40 11 40 21 44 45 21 44 45 10 33 34 10 33 34 21 46 47 21 46 47 21 46 47 2 20 2 20 2 20 2 19 2 19 2 -178.7265 -50.9247 65.6625 58.9393 -173.259 -56.6717 -59.9193 67.8825 -175.5303 57.8955 -177.6053 -57.5583 -179.4175 -54.9183 65.1287 -60.5898 63.9093 -176.0436 -38.914 -162.5444 82.3545 -160.1091 76.2604 -38.8407 80.3475 -43.283 -158.384 -47.4126 -166.2256 73.1627 -174.5434 66.6436 -53.9681 67.9629 -50.8501 -171.4618 51.2804 -71.0066 173.1363 178.3417 56.0547 -59.8024 -64.6116 173.1014 57.2443 -61.8531 174.3546 62.6554 165.1763 41.384 -70.3152 53.7132 -70.0791 178.2217 -169.1251 70.0375 -50.3642 -40.4356 -161.2729 78.3253 70.8531 -49.9842 -170.386 56.9949 -63.5722 178.9764 170.6987 50.1316 -67.3197 -69.1314 170.3015 52.8501 153.6083 -26.6896 35.6728 -144.625 -87.836 91.8661 177.0402 -63.3414 57.5699 -59.7158 59.9026 -179.1861 67.5306 -172.851 -51.9397 19.3374 -154.8911 140.0691 -34.1593 -103.0472 82.7244 92.2507 -30.8389 -146.6328 -27.7998 -150.8894 93.3167 -145.0431 91.8673 -23.9265 71.2764 -169.6484 -50.2142 -167.5185 -48.4433 70.9908 -50.9081 68.1671 -172.3988 -54.1341 66.0129 -176.6277 68.5303 -171.3227 -53.9633 -176.8016 -56.6546 60.7048 23.0939 -93.8418 145.036 144.2341 27.2984 -93.8238 -95.5995 147.4648 26.3425 10.6213 -172.0118 134.1201 -48.513 -111.183 66.1839 -0.7111 -178.0253 173.2146 -4.0996 64.8066 -173.7075 -53.4698 -109.5894 11.8965 132.1343 -177.9119 -58.4036 57.4579 2.3821 121.8903 -122.2481 61.7904 -56.9489 -175.9014 -174.9256 66.3351 -52.6174 -59.7812 -178.5205 62.5271 151.6308 -27.9863 27.7488 -151.8683 -87.3447 93.0382 149.9708 -30.4153 -89.7988 89.8151 25.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:18,16,17,11,10,14,20,8,15,9,19,12,21,3,5,4,13,7,6,2,1/CRV:3.3,12.3,13.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCC3C3CCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s7;s1s6;s10s13;s7;s6;s11s12;s7;s12;s15;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.328369 0.000000 4.849937 6.158680 0.000000 5.244809 5.305692 1.564486 0.000000 3.472876 7.362979 1.530466 2.520933 0.000000 2.432895 8.248923 2.546096 2.996973 1.540007 0.000000 6.765556 4.244842 2.587502 1.578217 3.928091 4.440744 0.000000 4.529373 6.441052 2.589604 1.557209 2.912139 2.523428 2.636372 0.000000 3.033043 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1.109462 2.191674 2.175404 2.834322 2.825774 2.884436 3.448295 2.987925 2.164423 3.206882 4.136616 4.224851 4.337032 2.814300 2.957717 2.881344 4.664088 5.263238 5.594074 0.000000 5.412609 5.158440 2.161404 1.115539 2.761018 3.409300 2.174166 2.170064 2.870071 4.217186 2.734984 2.812371 4.568136 5.014053 2.710990 4.465511 3.018069 3.522589 4.022071 3.102465 4.040746 3.079474 0.000000 3.655242 7.304930 2.137083 2.679775 1.116749 2.146532 4.156475 3.161532 2.639882 2.147634 2.770997 4.519946 2.641678 2.687892 5.086971 3.531874 4.012847 5.103661 5.947916 5.488132 6.240803 3.064564 2.438502 0.000000 4.952178 7.045179 2.919807 2.192773 3.400706 2.828411 2.825962 1.106035 2.177758 4.727671 4.353582 4.216449 4.311424 5.274547 3.534469 2.800779 4.746613 2.654417 5.389869 4.899118 5.805229 2.778401 3.087645 3.924125 0.000000 5.237228 6.359096 3.542224 2.196949 3.907494 3.480995 2.860214 1.106573 2.171615 5.428216 4.753162 4.297309 4.774399 5.834386 2.826832 4.099226 4.977483 3.387229 5.282424 3.961854 5.212679 3.900157 2.479781 3.932570 1.765886 0.000000 3.140570 7.732493 3.449891 2.917736 2.771949 2.174523 4.372044 2.193983 1.108657 4.047240 4.626019 5.391345 2.816570 3.939017 4.756021 3.511123 5.474349 5.163117 6.665600 5.435948 6.635628 4.120155 2.730621 2.421620 3.093705 2.485059 0.000000 3.036546 8.663504 4.050079 3.560504 3.495753 2.195371 4.807272 2.194953 1.106177 4.628841 5.511846 6.081271 2.969378 4.405551 5.246940 2.761445 6.327918 5.074111 7.351440 6.304506 7.488197 4.279058 3.872701 3.673954 2.477898 2.513582 1.777842 0.000000 4.538662 8.591664 3.083641 4.437803 2.224741 3.433534 5.607705 5.130401 4.648998 1.103505 2.996168 5.492069 3.385950 2.222715 6.883838 4.154682 4.485876 6.260802 6.917318 7.244853 7.590259 3.528576 4.477961 2.450473 5.544824 6.093372 4.708169 5.549388 0.000000 4.222067 9.082766 2.925485 4.367416 2.206451 2.854487 5.464264 4.744275 4.309609 1.106263 3.412141 5.612797 3.037673 2.211109 6.881106 2.884214 4.827572 5.677740 7.095088 7.590981 7.960488 2.805894 4.816764 3.082052 4.810591 5.828335 4.770434 5.023078 1.780018 0.000000 6.394069 6.589496 2.187633 3.513372 2.923867 4.333694 3.950129 4.764125 5.133518 2.999407 1.108857 3.324133 5.150679 4.540636 5.381622 4.724964 2.159467 4.503443 4.613327 5.698829 5.611599 2.394538 3.800097 3.359431 5.001749 5.660446 5.401337 6.145520 2.699595 2.989683 0.000000 5.991740 5.908330 2.186095 3.002735 2.625245 4.132116 3.718111 4.342173 4.596424 3.138098 1.113700 3.188231 4.855517 4.401820 4.813869 5.059191 2.142552 4.805815 4.454541 4.821119 4.986765 3.063641 2.748364 2.421787 4.952560 5.050363 4.509980 5.696636 2.728058 3.696465 1.766518 0.000000 2.801785 10.036886 4.464668 5.368906 2.978066 3.239433 6.856622 5.463288 4.335307 2.218390 4.938003 7.154941 2.160898 1.107388 7.869918 4.232393 6.404867 7.552304 8.616484 8.298424 9.010486 4.991206 5.246980 2.819403 5.995259 6.282976 4.145049 4.933693 2.430928 3.082699 4.966784 4.508225 0.000000 2.837851 10.865935 4.742887 5.842545 3.369081 3.266394 7.242372 5.767182 4.680243 2.254326 5.406569 7.620875 2.193712 1.104930 8.434234 3.570582 6.899249 7.586635 9.133085 9.111713 9.753249 4.876977 6.048340 3.770818 5.983553 6.721490 4.888679 5.087506 2.849652 2.461394 5.193658 5.312854 1.771600 0.000000 7.083928 4.538540 4.183177 2.634851 5.051437 5.132220 2.212303 2.700203 4.026622 6.581006 4.879201 3.429790 6.480733 7.291286 1.104053 5.749409 4.487446 3.053297 3.893017 2.180301 3.483273 4.595683 2.661804 4.952398 3.171748 2.021827 4.114069 4.527065 7.007442 6.972659 5.895350 5.192262 7.652242 8.249708 0.000000 8.453582 3.760112 4.774274 3.479413 5.996761 6.251064 2.206405 3.883074 5.392161 7.417619 5.197907 3.039864 7.715111 8.371146 1.108002 6.581115 4.368364 2.519817 2.937431 2.168440 2.754486 4.923744 3.771496 6.084317 3.969677 3.477194 5.664701 5.908307 7.776138 7.616422 6.088482 5.737931 8.832465 9.269967 1.765954 0.000000 3.069260 9.892214 4.171074 4.487838 3.550987 2.190883 5.606805 3.527095 2.793059 4.002336 5.628935 6.663496 2.737423 3.808358 6.571501 1.104756 6.656126 5.364534 8.060222 7.784263 8.645598 3.843070 5.186257 4.327655 3.133024 4.341132 3.753063 2.538698 5.101813 3.851247 5.825214 6.073125 4.756760 4.007141 6.168425 7.089056 0.000000 4.253725 8.509971 2.894921 3.327474 2.920675 2.221790 4.177070 2.787405 2.832354 3.605097 4.317268 5.123959 3.447573 4.122332 5.359806 1.103158 5.160400 3.773562 6.493343 6.605155 7.256378 2.269662 4.259838 3.893502 2.176799 3.776290 3.877403 3.095870 4.587602 3.286990 4.501360 5.002827 5.103369 4.515862 5.211837 5.808799 1.788225 0.000000 3.493115 9.735616 3.536370 4.455827 2.887554 2.231316 5.551635 4.096046 3.534621 2.767331 4.720952 6.238634 2.651032 2.940858 6.825143 1.104800 5.912227 5.359348 7.705381 7.898350 8.508800 3.072173 5.171209 3.891136 3.792156 5.134435 4.372449 3.792853 3.820496 2.264807 4.615005 5.209477 4.036705 2.991320 6.681021 7.403100 1.784435 1.780467 0.000000 8.309003 4.410265 3.550723 3.963483 4.753201 6.097794 3.545408 5.505554 6.357684 5.316418 2.232905 2.121652 7.139172 6.768098 4.544483 6.625187 1.100241 4.379299 2.691740 4.333477 3.685339 3.906624 3.984420 4.826890 5.841121 6.041534 6.466173 7.398357 4.952366 5.464199 2.526744 2.608142 7.032605 7.566559 5.395405 5.112337 7.662613 6.157313 6.786604 0.000000 7.135816 5.927576 3.816305 2.953050 4.944000 4.847022 2.217187 2.835582 4.292828 6.216368 4.762377 3.487657 6.382824 7.110977 2.717830 4.639346 4.469826 1.105695 4.171130 4.222757 4.749981 3.459073 3.877724 5.460120 2.219874 2.961752 5.027300 4.640971 6.839291 6.135806 5.391693 5.586892 7.833952 7.813532 2.875326 2.545823 5.071237 3.685292 5.419501 5.428658 0.000000 8.360565 4.967382 4.133680 3.549970 5.568682 5.913774 2.205387 4.124350 5.597272 6.691897 4.518701 2.674567 7.436618 7.863643 2.847666 5.757406 3.747460 1.105847 2.933363 3.971352 3.891093 3.753792 4.357621 6.064999 3.724023 4.330199 6.216285 6.155916 7.087513 6.539409 5.037582 5.438617 8.544851 8.573966 3.580712 2.464951 6.401973 4.769484 6.327456 4.462738 1.780174 0.000000 6.917903 6.109960 2.873334 2.789804 4.183341 4.456876 2.219814 3.258372 4.479255 5.165940 3.598349 2.875723 5.941908 6.311230 3.521326 4.112831 3.430958 1.104078 3.866455 4.747646 4.913421 2.185063 3.838373 4.904478 2.702964 3.883980 5.257420 5.064702 5.688257 4.894928 3.954912 4.611990 7.097090 6.928873 3.976422 3.614946 4.844490 3.114605 4.584546 4.326905 1.792800 1.780333 0.000000 9.832586 2.624496 4.994141 4.721226 6.414397 7.482994 3.548834 6.100130 7.334631 7.305060 4.170450 2.197692 8.753684 8.692369 3.889094 7.904742 2.659476 4.181929 1.103397 3.456949 2.165569 5.208318 4.787014 6.471992 6.323863 6.294331 7.480501 8.251234 7.128340 7.419976 4.676489 4.634406 9.014990 9.542398 4.963964 4.022438 8.818607 7.210164 8.279431 2.377452 5.145097 3.755690 4.583870 0.000000 9.619736 2.935817 4.948311 4.340133 6.448215 7.195480 2.826515 5.407533 6.843491 7.540407 4.657795 2.186818 8.625693 8.839858 2.937987 7.419322 3.307192 3.007222 1.111743 3.068981 2.147538 4.960777 4.667131 6.645780 5.424515 5.464800 7.151677 7.598897 7.623069 7.571988 5.261622 5.332465 9.306751 9.671856 4.026825 2.654593 8.198254 6.576554 7.936654 3.559043 3.804384 2.319435 3.667648 1.778445 0.000000 7.827816 2.956152 4.322162 3.205188 5.207113 5.931006 2.842991 4.194155 5.184608 6.541503 4.206616 2.861959 7.058875 7.431892 2.191067 6.899575 3.537784 4.315033 3.046467 1.110404 2.142388 5.092255 2.530491 4.761018 4.957180 3.927912 4.892080 6.027453 6.558234 7.116876 5.278057 4.122115 7.519672 8.487679 2.563107 3.093306 7.582456 6.516082 7.616741 4.081143 4.741856 4.627677 5.053483 3.772094 3.801236 0.000000 9.045619 2.622827 5.689389 4.355287 6.666217 7.150239 3.582963 4.990248 6.169984 8.089639 5.743061 3.844684 8.379776 8.940213 2.216541 7.957174 4.877868 4.688664 3.471032 1.104295 2.158238 6.274066 3.930793 6.316778 5.573944 4.407061 5.965926 6.810472 8.213994 8.584700 6.785238 5.821229 9.097568 9.978039 2.508616 2.554375 8.508745 7.441360 8.781928 5.378737 4.877727 4.746150 5.662642 4.294379 3.814209 1.779087 0.000000 0.7433113 0.1710837 0.1595205 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 14431 LenP2D= 46673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.79D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.360916539078 -888.536208467730 -0.175291928652 -888.728124773325 -0.191916305596 -887.598803821695 1.129320951631 -888.724842753967 -1.126038932272 -888.851625302506 -0.126782548539 -888.852135931238 -0.000510628732 -888.852359414785 -0.000223483547 -888.852378699471 -0.000019284686 -888.852308165899 0.000070533572 -888.852308781387 -0.000000615488 -888.852308670942 0.000000110445 -888.852309140178 -0.000000469236 -888.852309170973 -0.000000030795 -888.852309171646 -0.000000000673 -888.852309171992 -0.000000000346 -888.852309172029 -0.000000000036 -888.852309172002 0.000000000026 -888.852309172 18 8.853729958535e+02 -5.660966529844e+03 2.090139464984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 2818572288 MDV= 2224822214 LenX= 2224822214 LenY= 2224753129 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31646789e-01 -3.29806092e-01 -9.88633268e-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 8 8 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 -0.034390441 0.032644886 0.017442565 0.036103830 -0.010990135 0.020687365 0.004693264 0.000956823 0.006821398 -0.000795569 0.000399998 -0.005658649 0.013247827 -0.002903954 -0.013204600 0.006879943 -0.005742810 0.009499274 -0.004545221 0.002910775 -0.001571182 0.001272838 -0.004545401 -0.002716080 -0.001330475 0.006578227 0.001598655 0.002207680 -0.013777638 0.001981513 -0.000218633 0.001569408 -0.003132368 -0.000316349 0.007460515 -0.003098959 0.005121769 -0.006296641 -0.008179371 0.009458779 -0.003344162 -0.010324228 -0.001934354 -0.001337798 -0.000603757 -0.002052339 -0.001373027 -0.004313368 -0.004716781 -0.004851918 0.001632940 -0.001130607 0.000169526 -0.002202210 -0.010440724 -0.000469049 0.002298892 -0.000435943 0.002244565 -0.009424775 -0.010395863 0.008770235 -0.006285770 -0.000802996 0.002262373 -0.008204773 0.002789753 -0.003557938 0.007723640 0.000482505 0.004280501 0.006768997 0.000817828 0.001715158 -0.008061972 0.005166875 0.005262557 0.002893378 -0.000833408 -0.002653737 0.006783380 -0.002882725 0.005859411 -0.001352936 0.003400305 -0.006065849 0.000333670 -0.000196538 -0.001522825 -0.006696073 -0.004307092 -0.006936241 -0.002184997 -0.004192813 -0.003610071 0.008617490 -0.004860262 -0.002666052 0.006165089 -0.009913504 -0.001256339 0.002765748 -0.007092334 0.004597254 0.000583107 0.002864195 0.001444305 -0.005001617 -0.002824312 0.005047803 0.001895365 0.006149487 0.000211203 -0.002615229 -0.002470958 -0.005872193 -0.002846086 0.005384506 -0.006893691 -0.000210789 -0.002668310 0.007117814 -0.000318021 0.006216329 -0.001176257 -0.001130649 -0.004556138 -0.004286198 -0.002194607 0.003307205 -0.003432707 -0.001142516 0.005018960 0.005011733 -0.007549366 -0.004218644 -0.002348640 0.006935555 0.003939457 0.001396197 0.006796927 0.036103830 0.007484482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.865879777858 -888.865910649244 -0.000030871385 -888.865910672606 -0.000000023363 -888.865910900170 -0.000000227564 -888.865911031621 -0.000000131452 -888.865911043464 -0.000000011843 -888.865911043980 -0.000000000516 -888.865911044077 -0.000000000097 -888.865911044097 -0.000000000020 -888.865911044 9 8.842318018451e+02 -5.621179379363e+03 2.070904540912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 2818572288 MDV= 2224822214 LenX= 2224822214 LenY= 2224753129 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757876 -18.755869 -9.990329 -9.985912 -9.926987 -9.918936 -9.911629 -9.910394 -9.909820 -9.909182 -9.909127 -9.909108 -9.908439 -9.907134 -9.905890 -9.903891 -9.901508 -9.898571 -9.898336 -9.898133 -9.893128 -0.952853 -0.951505 -0.799603 -0.780567 -0.734023 -0.724667 -0.702847 -0.687687 -0.667327 -0.651912 -0.624485 -0.610761 -0.598851 -0.585783 -0.556460 -0.546622 -0.515149 -0.502970 -0.480815 -0.464348 -0.451227 -0.439786 -0.438129 -0.428204 -0.416723 -0.410442 -0.402237 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29.116963 15.957130 15.955211 15.958787 15.956594 15.954882 15.958126 15.956623 15.956914 15.954325 15.956004 15.955440 15.956757 15.957214 15.956444 15.955026 15.957107 15.956723 15.956013 15.955702 2.655247 2.647244 1.313164 1.371681 1.394787 1.377779 1.439508 1.471819 1.450120 1.480119 1.401368 1.472063 1.496954 1.412498 1.344632 1.416524 1.363196 1.240889 1.423038 1.333539 1.164927 0.961375 1.009281 1.229927 1.134994 1.361441 1.312180 1.423549 1.115525 1.172124 1.261791 1.077197 1.366401 1.426495 1.194546 1.346961 1.368157 1.223874 1.371726 1.304973 1.397159 1.210559 1.373764 1.307227 1.407511 1.325037 1.533298 1.622988 1.529904 1.303329 1.337892 1.236395 1.527623 1.492012 1.521712 2.225101 2.026081 2.010499 1.997910 1.487246 1.110628 1.073202 1.086646 1.157262 1.127489 1.246419 1.118112 1.078016 1.126934 1.184664 1.138196 1.186673 1.113195 1.214029 1.089882 1.230444 1.272923 1.367454 1.353779 1.066242 1.261637 1.304443 1.329221 1.211462 1.336138 1.183323 1.364617 1.203497 1.395329 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2.765816 2.711830 2.696628 2.683340 2.823134 2.821406 2.913113 2.868808 2.875653 2.801154 2.815640 3.036140 3.317985 3.004864 3.001070 3.058730 3.240711 3.244036 5.099972 5.110602 57.416957 57.414797 57.404165 57.405538 57.410255 57.405131 57.404372 57.408023 57.396070 57.401170 57.400739 57.400823 57.377760 57.387932 57.383104 57.400674 57.396731 57.403158 57.392864 105.844201 105.842934 8.842318018451D+02 PT5538.200S Tue Sep 5 16:40:00 2017 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 O O 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 -0.156493 -0.186970 -0.159575 -0.117660 -0.184911 0.356862 0.285021 -0.548302 -0.547640 -0.553806 -0.500095 0.469156 0.016411 -0.517328 -0.510713 -0.824218 -0.467100 -0.837074 -0.747690 -0.560545 0.202885 0.253333 0.215838 0.237855 0.228805 0.211588 0.219424 0.232547 0.238566 0.226838 0.222092 0.223207 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75788 -18.75587 -9.99033 -9.98591 -9.92699 -9.91894 -9.91163 -9.91039 -9.90982 -9.90918 -9.90913 -9.90911 -9.90844 -9.90713 -9.90589 -9.90389 -9.90151 -9.89857 -9.89834 -9.89813 -9.89313 -0.95285 -0.95151 -0.79960 -0.78057 -0.73402 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13254 0.85913 0.97894 0.85398 1.14713 1.22634 0.99515 0.30756 0.34556 0.33275 1.13255 0.85913 0.97901 0.85757 1.05312 1.15670 1.15553 0.24561 0.38901 0.37447 1.17430 0.81393 0.71728 0.60413 0.86253 0.85798 0.90077 0.04397 0.03995 0.13540 1.17436 0.81396 0.71763 0.61777 0.85304 0.85702 0.88957 0.00822 0.05631 0.12370 1.17434 0.81394 0.71651 0.62607 0.87200 0.85076 0.89191 0.04688 0.02558 0.14244 1.17433 0.81384 0.71976 0.54586 0.86161 0.88064 0.84993 -0.07293 -0.01453 -0.06954 1.17438 0.81376 0.71670 0.61624 0.86037 0.85339 0.85167 -0.00218 -0.10003 -0.06721 1.17427 0.81411 0.71709 0.66808 0.86464 0.88374 0.91361 0.11656 0.17416 0.20453 1.17429 0.81413 0.71979 0.66994 0.86360 0.89214 0.90481 0.11638 0.15945 0.20632 1.17427 0.81418 0.71907 0.65606 0.84864 0.89994 0.91417 0.08479 0.18665 0.23301 1.17425 0.81414 0.72173 0.67357 0.87459 0.89522 0.91058 0.06598 0.16363 0.20363 1.17442 0.81390 0.74809 0.41345 0.87834 0.90781 0.77871 -0.17292 -0.18679 0.17830 1.17474 0.81366 0.79390 0.39464 0.85105 0.89426 0.67451 0.10785 0.07586 0.17715 1.17427 0.81415 0.72278 0.64971 0.89914 0.85856 0.91749 0.14908 0.10511 0.22226 1.17429 0.81411 0.71855 0.68527 0.89177 0.88383 0.88166 0.13841 0.17238 0.14146 1.17423 0.81423 0.72089 0.73093 0.92784 0.92694 0.85413 0.24840 0.25209 0.14597 1.17441 0.81401 0.74352 0.58184 0.89527 0.92850 0.77160 0.14405 0.12483 0.26854 1.17425 0.81418 0.72209 0.74036 0.92120 0.91847 0.86392 0.26853 0.24607 0.15923 1.17422 0.81408 0.72206 0.72733 0.88588 0.92665 0.88857 0.13160 0.27095 0.18910 1.17425 0.81412 0.72463 0.65479 0.89892 0.89253 0.89297 0.16457 0.17767 0.15264 1.17474 0.81387 0.79900 0.34905 0.82654 0.78011 0.81029 0.04430 0.10232 0.08422 0.51816 0.24106 0.51452 0.27876 0.51487 0.26937 0.51787 0.25501 0.51682 0.27827 0.51324 0.27268 0.51275 0.26172 0.51595 0.25075 0.51497 0.26654 0.51288 0.26675 0.51008 0.27421 0.50582 0.24585 0.50733 0.24519 0.51587 0.26453 0.51465 0.27359 0.50933 0.24926 0.51264 0.25416 0.51244 0.25891 0.51559 0.26623 0.51243 0.25892 0.51232 0.26698 0.51322 0.25893 0.50818 0.23562 0.50453 0.25685 0.50434 0.25675 0.50829 0.24654 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 O O 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 -0.179082 -0.202702 -0.150236 -0.111582 -0.160423 0.311029 0.282901 -0.530786 -0.520828 -0.530785 -0.497317 0.466695 0.042387 -0.512542 -0.501721 -0.795652 -0.446573 -0.828298 -0.730444 -0.547076 0.215559 0.240776 0.206720 0.215766 0.227124 0.204912 0.214084 0.225523 0.233294 0.218491 0.220366 0.215711 0.248325 0.247481 0.219600 0.211754 0.241406 0.233205 0.228651 0.218184 0.228652 0.220703 0.227846 0.256199 0.238620 0.238913 0.245171 0.00000 -4.07321694e-01 -4.17305724e-01 -9.58327686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0353 -1.0607 -2.4358 2.8513 -172.3437 -122.5951 -127.3320 14.9769 -2.1083 -2.2238 -31.5868 18.1618 13.4249 14.9769 -2.1083 -2.2238 -72.9169 -13.9574 18.4396 13.8891 -40.2643 -98.6567 -5.5111 -2.6126 6.1112 18.2974 -8998.2588 -1381.3731 -816.5357 353.9953 -141.9923 -43.9046 9.3678 -5.4612 8.4377 -1393.1586 -1392.9551 -371.1002 -35.6195 21.1140 21.7372 0 -888.865911 6.116E-9 1.68E-5 -23.4839832,13.5028835,9.9810997,11.1349495,-1.5674512,-1.6533434 C01 [X(C19H26O2)] -0.4073217 -0.4173057 -0.9583277 @ 0.000024514 -0.000039315 -0.000020886 -0.000050526 0.000004937 -0.000014667 0.000018317 -0.000024606 0.000004027 0.000007840 0.000005923 -0.000005656 -0.000013492 -0.000011674 0.000042599 -0.000045556 -0.000020340 -0.000027562 0.000021944 0.000017399 0.000022687 -0.000001708 -0.000008958 0.000027241 0.000009265 0.000007270 0.000009318 -0.000028404 0.000033809 -0.000021331 0.000027713 0.000012848 0.000002339 0.000022102 -0.000004301 -0.000015539 -0.000007279 -0.000038077 0.000019113 0.000018002 0.000030847 -0.000030478 -0.000026684 -0.000029942 0.000008976 -0.000006218 -0.000006010 0.000017140 -0.000027429 0.000003783 -0.000004507 0.000001261 0.000016677 -0.000006952 -0.000009828 -0.000006833 0.000031127 0.000018692 -0.000000623 0.000001250 0.000053989 0.000040667 -0.000020065 0.000000365 0.000003896 0.000012207 -0.000006140 0.000001963 -0.000015964 0.000002319 -0.000018949 -0.000008096 0.000004519 0.000004341 0.000021452 -0.000018660 -0.000002314 0.000001761 0.000002349 -0.000001495 -0.000005566 -0.000003184 -0.000016178 0.000009438 0.000012610 -0.000003685 -0.000015573 0.000003754 -0.000008109 -0.000006463 0.000000085 0.000013543 -0.000020104 0.000012176 -0.000015989 -0.000023311 0.000009527 -0.000007720 0.000009192 0.000013470 -0.000011115 0.000007029 0.000006855 0.000010470 -0.000005605 -0.000004109 0.000015150 0.000003666 0.000000833 -0.000007559 0.000005913 -0.000017188 0.000005052 0.000001987 0.000002797 -0.000002615 0.000004900 0.000001039 0.000013481 0.000005042 -0.000002737 0.000000566 0.000011283 -0.000008581 0.000010470 0.000004308 0.000004708 0.000015079 -0.000001404 -0.000000796 0.000021549 -0.000012154 0.000001850 0.000014417 -0.000004257 -0.000009604 -0.000005947 0.000000858 -0.000014776 -0.000011782 0.000001289 260.20209999999986 AuxInfo=1/0/N:18,16,17,11,10,14,20,8,15,9,19,12,21,3,5,4,13,7,6,2,1/CRV:3.3,12.3,13.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCC3C3CCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s7;s1s6;s10s13;s7;s6;s11s12;s7;s12;s15;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000160531 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:18,16,17,11,10,14,20,8,15,9,19,12,21,3,5,4,13,7,6,2,1/CRV:3.3,12.3,13.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCC3C3CCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s7;s1s6;s10s13;s7;s6;s11s12;s7;s12;s15;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12527.inp" -scrdir="/scratch/" chk=000160531-Freq.chk nprocshared=8 mem=21GB #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 000160531 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 16 16 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 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 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 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 (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| 0.000161 0.000039 0.023299 0.006155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.154551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.1771708754 262 608 262 78 78 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 47 47 47 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 0 260.20209999999986 AuxInfo=1/0/N:18,16,17,11,10,14,20,8,15,9,19,12,21,3,5,4,13,7,6,2,1/CRV:3.3,12.3,13.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCC3C3CCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s7;s1s6;s10s13;s7;s6;s11s12;s7;s12;s15;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.570901 0.000000 4.964263 6.320956 0.000000 5.319055 5.467946 1.567751 0.000000 3.576578 7.554609 1.541582 2.528155 0.000000 2.498576 8.435567 2.587853 3.013649 1.555475 0.000000 6.845040 4.353863 2.601684 1.576437 3.944070 4.470797 0.000000 4.599421 6.596551 2.590081 1.559979 2.924589 2.531544 2.616245 0.000000 3.093723 7.841785 3.045120 2.614248 2.517447 1.541142 4.017402 1.553114 0.000000 3.690957 8.719965 2.688197 4.000521 1.552974 2.453190 5.279546 4.412547 3.815963 0.000000 6.111267 5.770663 1.546753 2.571994 2.541445 3.947932 3.066545 3.957603 4.452959 3.154952 0.000000 7.699179 3.643381 2.920444 2.550016 4.374971 5.319787 1.541272 3.955249 5.161089 5.450532 2.541430 0.000000 1.254064 9.680052 3.823499 4.405009 2.391368 1.541240 5.923737 3.954844 2.628834 2.475374 4.920431 6.647845 0.000000 2.493216 9.876460 3.897776 4.907908 2.426259 2.502759 6.360079 4.911486 3.843027 1.556867 4.579830 6.747520 1.548019 0.000000 7.622109 3.673324 3.981556 2.597113 5.115499 5.463615 1.578162 3.179848 4.606711 6.566666 4.400490 2.518757 6.868185 7.485213 0.000000 3.222492 9.127935 3.166066 3.730801 2.613729 1.563164 4.870963 3.108353 2.560092 3.076278 4.574196 5.772654 2.457972 3.234008 6.003801 0.000000 7.406602 4.448261 2.556213 2.879464 3.875085 5.119353 2.557088 4.411622 5.305114 4.653508 1.511144 1.359720 6.260952 6.061577 3.720402 5.648698 0.000000 7.261459 5.313848 3.234652 2.595249 4.582471 4.828608 1.559876 3.057972 4.503803 5.775380 3.911015 2.519462 6.359286 6.861019 2.540577 4.720716 3.466547 0.000000 9.154954 2.458290 4.439122 3.898839 5.880879 6.792104 2.586838 5.172171 6.490069 6.946715 3.930047 1.519322 8.136036 8.251678 2.805259 7.214854 2.505081 3.286412 0.000000 8.406871 2.455706 4.688165 3.457492 5.761875 6.369183 2.615487 4.330044 5.555435 7.141869 4.672508 2.755504 7.635718 8.093126 1.547037 7.140846 3.782388 3.853638 2.572788 0.000000 9.432539 1.256830 5.143083 4.248806 6.412723 7.239894 3.097208 5.383794 6.664670 7.626796 4.741716 2.499742 8.530741 8.778186 2.531907 7.885982 3.474364 4.116130 1.540571 1.528360 0.000000 5.274492 6.798613 1.109462 2.191675 2.175404 2.834322 2.825774 2.884437 3.448295 2.987925 2.164423 3.206882 4.136616 4.224852 4.337032 2.814300 2.957717 2.881344 4.664087 5.263238 5.594074 0.000000 5.412609 5.158439 2.161404 1.115539 2.761018 3.409300 2.174166 2.170064 2.870071 4.217186 2.734985 2.812370 4.568136 5.014054 2.710990 4.465511 3.018069 3.522589 4.022070 3.102464 4.040745 3.079474 0.000000 3.655242 7.304930 2.137083 2.679775 1.116750 2.146532 4.156475 3.161532 2.639883 2.147633 2.770997 4.519946 2.641678 2.687893 5.086971 3.531874 4.012847 5.103661 5.947916 5.488132 6.240803 3.064564 2.438503 0.000000 4.952178 7.045179 2.919806 2.192773 3.400706 2.828411 2.825961 1.106035 2.177757 4.727670 4.353582 4.216448 4.311423 5.274547 3.534469 2.800779 4.746612 2.654417 5.389869 4.899118 5.805229 2.778401 3.087645 3.924125 0.000000 5.237228 6.359096 3.542223 2.196950 3.907494 3.480995 2.860214 1.106573 2.171615 5.428215 4.753162 4.297309 4.774398 5.834386 2.826832 4.099225 4.977483 3.387228 5.282425 3.961855 5.212680 3.900158 2.479781 3.932571 1.765886 0.000000 3.140571 7.732492 3.449890 2.917736 2.771949 2.174523 4.372044 2.193982 1.108657 4.047240 4.626019 5.391344 2.816570 3.939017 4.756020 3.511122 5.474349 5.163117 6.665599 5.435948 6.635627 4.120155 2.730621 2.421620 3.093705 2.485059 0.000000 3.036547 8.663504 4.050079 3.560504 3.495753 2.195371 4.807272 2.194952 1.106177 4.628840 5.511847 6.081271 2.969377 4.405551 5.246940 2.761445 6.327918 5.074111 7.351439 6.304506 7.488197 4.279058 3.872701 3.673954 2.477898 2.513581 1.777842 0.000000 4.538661 8.591664 3.083642 4.437803 2.224742 3.433534 5.607705 5.130401 4.648998 1.103504 2.996169 5.492069 3.385950 2.222715 6.883839 4.154681 4.485876 6.260802 6.917318 7.244853 7.590260 3.528576 4.477962 2.450474 5.544824 6.093373 4.708169 5.549387 0.000000 4.222067 9.082765 2.925485 4.367416 2.206451 2.854487 5.464264 4.744275 4.309608 1.106263 3.412141 5.612797 3.037673 2.211110 6.881106 2.884214 4.827572 5.677740 7.095088 7.590980 7.960488 2.805894 4.816764 3.082052 4.810590 5.828334 4.770434 5.023078 1.780018 0.000000 6.394068 6.589496 2.187633 3.513372 2.923867 4.333694 3.950129 4.764125 5.133518 2.999407 1.108857 3.324133 5.150679 4.540636 5.381622 4.724964 2.159467 4.503443 4.613327 5.698828 5.611599 2.394538 3.800097 3.359431 5.001748 5.660446 5.401336 6.145519 2.699595 2.989683 0.000000 5.991739 5.908330 2.186095 3.002735 2.625245 4.132115 3.718112 4.342173 4.596424 3.138097 1.113700 3.188232 4.855516 4.401820 4.813869 5.059190 2.142553 4.805815 4.454541 4.821119 4.986765 3.063641 2.748364 2.421786 4.952559 5.050363 4.509979 5.696635 2.728058 3.696465 1.766518 0.000000 2.801784 10.036886 4.464669 5.368906 2.978067 3.239433 6.856622 5.463287 4.335307 2.218391 4.938004 7.154941 2.160899 1.107388 7.869918 4.232393 6.404867 7.552304 8.616484 8.298424 9.010486 4.991207 5.246980 2.819403 5.995259 6.282976 4.145049 4.933693 2.430928 3.082700 4.966785 4.508225 0.000000 2.837851 10.865935 4.742888 5.842545 3.369081 3.266395 7.242372 5.767182 4.680243 2.254327 5.406569 7.620875 2.193713 1.104930 8.434234 3.570582 6.899249 7.586635 9.133085 9.111713 9.753249 4.876977 6.048341 3.770819 5.983553 6.721490 4.888680 5.087506 2.849652 2.461395 5.193658 5.312854 1.771601 0.000000 7.083928 4.538539 4.183177 2.634852 5.051437 5.132220 2.212303 2.700204 4.026622 6.581006 4.879201 3.429790 6.480732 7.291287 1.104053 5.749409 4.487446 3.053296 3.893016 2.180300 3.483273 4.595684 2.661804 4.952399 3.171748 2.021828 4.114069 4.527065 7.007443 6.972659 5.895350 5.192262 7.652242 8.249709 0.000000 8.453582 3.760112 4.774274 3.479413 5.996761 6.251063 2.206405 3.883074 5.392160 7.417618 5.197908 3.039864 7.715111 8.371146 1.108002 6.581115 4.368364 2.519817 2.937431 2.168440 2.754486 4.923744 3.771496 6.084317 3.969676 3.477195 5.664701 5.908307 7.776139 7.616422 6.088482 5.737932 8.832466 9.269968 1.765954 0.000000 3.069260 9.892214 4.171074 4.487839 3.550987 2.190884 5.606806 3.527096 2.793060 4.002336 5.628935 6.663497 2.737423 3.808358 6.571502 1.104757 6.656126 5.364534 8.060222 7.784263 8.645598 3.843071 5.186258 4.327656 3.133025 4.341132 3.753063 2.538699 5.101813 3.851247 5.825214 6.073125 4.756761 4.007141 6.168426 7.089056 0.000000 4.253725 8.509971 2.894921 3.327474 2.920674 2.221790 4.177070 2.787405 2.832354 3.605097 4.317268 5.123959 3.447573 4.122332 5.359806 1.103158 5.160400 3.773562 6.493343 6.605155 7.256378 2.269663 4.259838 3.893503 2.176799 3.776290 3.877403 3.095870 4.587602 3.286990 4.501361 5.002827 5.103370 4.515863 5.211838 5.808799 1.788225 0.000000 3.493115 9.735616 3.536370 4.455827 2.887553 2.231316 5.551635 4.096046 3.534621 2.767331 4.720952 6.238634 2.651032 2.940857 6.825143 1.104800 5.912227 5.359348 7.705380 7.898350 8.508800 3.072174 5.171209 3.891136 3.792156 5.134434 4.372448 3.792853 3.820496 2.264807 4.615005 5.209476 4.036705 2.991320 6.681021 7.403100 1.784435 1.780467 0.000000 8.309002 4.410265 3.550723 3.963482 4.753201 6.097794 3.545409 5.505554 6.357683 5.316417 2.232904 2.121652 7.139172 6.768098 4.544483 6.625186 1.100241 4.379299 2.691740 4.333477 3.685339 3.906623 3.984420 4.826889 5.841120 6.041534 6.466172 7.398356 4.952366 5.464199 2.526743 2.608142 7.032605 7.566559 5.395405 5.112337 7.662613 6.157313 6.786604 0.000000 7.135816 5.927576 3.816305 2.953050 4.944000 4.847021 2.217187 2.835583 4.292827 6.216368 4.762377 3.487657 6.382823 7.110977 2.717831 4.639345 4.469826 1.105695 4.171130 4.222757 4.749981 3.459074 3.877724 5.460121 2.219874 2.961751 5.027299 4.640971 6.839291 6.135805 5.391693 5.586892 7.833952 7.813532 2.875326 2.545823 5.071237 3.685292 5.419501 5.428658 0.000000 8.360565 4.967383 4.133679 3.549969 5.568681 5.913774 2.205387 4.124351 5.597271 6.691896 4.518701 2.674567 7.436618 7.863644 2.847666 5.757406 3.747459 1.105847 2.933364 3.971352 3.891093 3.753792 4.357620 6.064999 3.724023 4.330198 6.216284 6.155915 7.087513 6.539408 5.037582 5.438617 8.544851 8.573966 3.580711 2.464951 6.401972 4.769484 6.327456 4.462738 1.780173 0.000000 6.917903 6.109960 2.873333 2.789804 4.183341 4.456875 2.219814 3.258373 4.479254 5.165940 3.598348 2.875723 5.941907 6.311230 3.521326 4.112832 3.430957 1.104078 3.866455 4.747646 4.913421 2.185062 3.838373 4.904478 2.702963 3.883980 5.257420 5.064702 5.688257 4.894928 3.954912 4.611990 7.097091 6.928873 3.976422 3.614946 4.844490 3.114605 4.584546 4.326905 1.792800 1.780332 0.000000 9.832586 2.624495 4.994141 4.721226 6.414398 7.482994 3.548834 6.100131 7.334631 7.305060 4.170450 2.197692 8.753684 8.692370 3.889094 7.904743 2.659476 4.181930 1.103397 3.456949 2.165569 5.208318 4.787014 6.471992 6.323863 6.294331 7.480501 8.251234 7.128340 7.419976 4.676489 4.634407 9.014991 9.542399 4.963964 4.022439 8.818608 7.210165 8.279432 2.377452 5.145097 3.755691 4.583870 0.000000 9.619736 2.935817 4.948310 4.340133 6.448214 7.195479 2.826515 5.407533 6.843491 7.540407 4.657795 2.186818 8.625693 8.839859 2.937988 7.419322 3.307192 3.007223 1.111743 3.068981 2.147538 4.960777 4.667130 6.645780 5.424515 5.464801 7.151677 7.598898 7.623070 7.571987 5.261622 5.332465 9.306751 9.671856 4.026824 2.654594 8.198254 6.576554 7.936654 3.559042 3.804385 2.319435 3.667648 1.778445 0.000000 7.827817 2.956151 4.322162 3.205188 5.207113 5.931006 2.842991 4.194156 5.184608 6.541502 4.206616 2.861958 7.058875 7.431892 2.191067 6.899575 3.537784 4.315033 3.046466 1.110404 2.142388 5.092255 2.530491 4.761018 4.957180 3.927913 4.892080 6.027453 6.558234 7.116876 5.278056 4.122115 7.519672 8.487679 2.563107 3.093307 7.582457 6.516082 7.616741 4.081143 4.741856 4.627678 5.053483 3.772093 3.801236 0.000000 9.045619 2.622827 5.689388 4.355286 6.666217 7.150239 3.582963 4.990248 6.169984 8.089638 5.743062 3.844683 8.379775 8.940213 2.216541 7.957174 4.877868 4.688664 3.471032 1.104295 2.158238 6.274066 3.930793 6.316777 5.573943 4.407061 5.965926 6.810471 8.213994 8.584699 6.785237 5.821229 9.097568 9.978039 2.508615 2.554376 8.508746 7.441360 8.781928 5.378737 4.877727 4.746150 5.662642 4.294379 3.814209 1.779087 0.000000 C19H26O2 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 0 260.20209999999986 AuxInfo=1/0/N:18,16,17,11,10,14,20,8,15,9,19,12,21,3,5,4,13,7,6,2,1/CRV:3.3,12.3,13.3,17.3,20.1,21.1/rA:47O1O1CCCCCCCCCC3C3CCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s5;s3;s7;s1s6;s10s13;s7;s6;s11s12;s7;s12;s15;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7433114 0.1710837 0.1595205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 14431 LenP2D= 46673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.79D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.396482451675 -888.559713114604 -0.163230662929 -888.712636291172 -0.152923176568 -887.591499300019 1.121136991153 -888.750521123197 -1.159021823179 -888.864568599743 -0.114047476546 -888.865549412840 -0.000980813097 -888.865875924900 -0.000326512059 -888.865908692901 -0.000032768002 -888.865917251125 -0.000008558224 -888.865916991881 0.000000259244 -888.865917637433 -0.000000645552 -888.865918247617 -0.000000610184 -888.865918291864 -0.000000044246 -888.865918292264 -0.000000000400 -888.865918292727 -0.000000000463 -888.865918292760 -0.000000000032 -888.865918292762 -0.000000000002 -888.865918293 18 8.842317961643e+02 -5.621179446204e+03 2.070904560872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 2818572288 MDV= 2224821774 LenX= 2224821774 LenY= 2224752689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.41D+02 5.21D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 7.77D+01 2.07D+00. 141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.15D-02 2.93D-02. 141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.57D-05 5.17D-04. 70 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.57D-09 3.95D-06. 4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.58D-13 4.33D-08. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.91D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 640 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.148 -4.232 188.754 0.666 0.240 157.290 359.359 -6.814 342.280 2.586 -1.254 291.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4445.300S Tue Sep 5 16:49:40 2017 -18.75788 -18.75587 -9.99033 -9.98591 -9.92699 -9.91893 -9.91163 -9.91040 -9.90982 -9.90918 -9.90913 -9.90911 -9.90844 -9.90714 -9.90589 -9.90389 -9.90151 -9.89857 -9.89833 -9.89813 -9.89313 -0.95285 -0.95151 -0.79960 -0.78057 -0.73402 -0.72467 -0.70285 -0.68769 -0.66733 -0.65191 -0.62448 -0.61076 -0.59885 -0.58579 -0.55646 -0.54662 -0.51515 -0.50297 -0.48081 -0.46435 -0.45123 -0.43979 -0.43813 -0.42821 -0.41672 -0.41044 -0.40224 -0.39628 -0.39272 -0.39004 -0.38017 -0.37214 -0.36684 -0.35882 -0.35737 -0.35264 -0.35082 -0.34625 -0.34180 -0.34059 -0.33361 -0.32987 -0.32083 -0.31528 -0.31313 -0.30629 -0.30333 -0.29931 -0.29171 -0.28717 -0.28545 -0.27399 -0.25985 -0.25227 -0.22229 -0.19503 -0.19201 -0.06594 -0.06406 -0.02012 0.05965 0.06607 0.06681 0.07303 0.08600 0.09039 0.09323 0.10115 0.10558 0.10747 0.11293 0.11472 0.11718 0.12248 0.12702 0.12851 0.12982 0.13601 0.14320 0.14637 0.15004 0.15058 0.15210 0.15487 0.16170 0.16379 0.17344 0.17587 0.18004 0.18434 0.18894 0.19184 0.19432 0.20268 0.21064 0.21131 0.21482 0.22036 0.22676 0.22793 0.23163 0.23425 0.23694 0.25314 0.25648 0.26288 0.26830 0.27890 0.28246 0.29327 0.29806 0.29924 0.30818 0.31364 0.32726 0.33295 0.33683 0.34404 0.34594 0.35765 0.35959 0.36698 0.37292 0.37619 0.37951 0.38773 0.39132 0.39475 0.40289 0.41248 0.41640 0.41708 0.42119 0.43975 0.44526 0.45081 0.46650 0.46884 0.47615 0.48296 0.48669 0.50145 0.50417 0.51066 0.51222 0.51470 0.52682 0.54420 0.55710 0.55832 0.56524 0.57698 0.58373 0.58780 0.60436 0.61752 0.63071 0.64486 0.65351 0.67668 0.69361 0.71233 0.73232 0.75087 0.76290 0.78361 0.81339 0.82542 0.84456 0.84966 0.86497 0.87496 0.87629 0.88331 0.88622 0.90837 0.92621 0.93713 0.94255 0.95502 0.96817 0.98111 0.98408 0.99706 1.01686 1.02662 1.03693 1.05061 1.06367 1.08534 1.08688 1.09765 1.11194 1.11359 1.12306 1.13247 1.15334 1.16060 1.16983 1.17193 1.18639 1.20574 1.22093 1.23004 1.24044 1.27231 1.29311 1.30249 1.31317 1.35816 1.38151 1.41218 1.43904 1.44301 1.48372 1.49121 1.58215 1.62474 1.67130 1.71024 22.37452 22.45152 22.49453 22.55771 22.59024 22.59755 22.60731 22.61453 22.63081 22.63974 22.65898 22.67984 22.68500 22.69493 22.70947 22.74071 22.74410 22.76600 22.77004 41.54169 41.55147 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 O O 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 -0.179080 -0.202704 -0.150153 -0.111726 -0.160253 0.310925 0.282641 -0.530718 -0.520755 -0.530867 -0.497309 0.466834 0.042399 -0.512514 -0.501597 -0.795664 -0.446647 -0.828192 -0.730481 -0.547123 0.215592 0.240747 0.206748 0.215751 0.227104 0.204898 0.214060 0.225503 0.233301 0.218498 0.220367 0.215706 0.248325 0.247476 0.219590 0.211753 0.241410 0.233206 0.228658 0.218208 0.228634 0.220700 0.227837 0.256202 0.238623 0.238915 0.245171 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 O O C C C C C C C C C C C C C C C C C C C -0.179080 -0.202704 0.090593 0.095022 0.055498 0.310925 0.282641 -0.098716 -0.081193 -0.079068 -0.061236 0.466834 0.042399 -0.016712 -0.070254 -0.092390 -0.228440 -0.151021 -0.235655 -0.063037 0.215592 0.00000 -4.10600558e-01 3.82424399e-01 9.71316745e-01 2.41148044e+02 -4.23208307e+00 1.88753504e+02 6.66321186e-01 2.40444771e-01 1.57289983e+02 -15.4445 -0.0009 -0.0009 -0.0006 5.6505 12.8279 33.8005 55.8968 57.7713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4940 55.8669 57.6882 81.8873 128.2230 144.6189 158.9145 175.6197 206.9576 223.2579 234.3872 248.5289 262.3149 271.0863 273.2880 288.6417 298.8514 329.9184 358.8938 371.2878 386.8894 408.0558 424.2236 449.1436 472.1511 489.7938 507.4852 515.1902 539.9438 550.9080 566.2887 573.3164 606.1608 644.1803 678.5510 702.7616 710.2183 755.5611 794.7649 814.7345 819.9220 828.1673 838.9551 870.9627 878.7295 907.3304 916.6536 931.3961 942.5334 965.7500 977.3490 984.8910 992.2855 1000.9388 1010.3912 1027.1326 1029.3387 1049.1937 1070.0672 1073.4548 1083.8428 1103.9173 1112.9258 1123.8158 1128.7576 1134.2033 1139.8488 1159.3101 1165.7864 1184.2678 1189.5559 1199.5954 1210.2168 1223.0552 1237.4339 1247.5728 1250.8151 1256.6358 1261.1463 1266.1756 1286.0135 1292.4452 1297.0671 1316.5278 1322.1102 1329.2786 1329.7390 1334.6576 1338.2051 1352.4352 1355.7628 1369.2293 1383.1207 1390.1931 1427.7875 1429.8535 1433.8805 1458.3601 1461.3605 1469.8879 1472.6913 1475.1707 1480.8964 1484.1252 1489.3928 1495.1902 1638.9582 1654.9172 1691.5019 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