Gaussian 09 GINC-KIMIK2034 CBGUSER 000239405 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.2213031999998 0 1 AuxInfo=1/0/N:25,18,19,15,12,20,13,21,17,22,11,23,14,24,16,7,5,10,8,9,6,1,3,4,2/CRV:6.3,10.3,12.3,13.3,14.3,15.3,23.1,24.1/rA:52FOO1O1CCCCCCCCCC3CC3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s2s6;s8s10;s5;s7;s9;s12s14;s8;s9;s8;s9;s13s16;s17;s14;s3s16;s4s21s22;s23;s5;s7;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5238.inp" -scrdir="/scratch/" chk=000239405.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 000239405 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 23 25 25 25 6 10 49 23 24 6 7 12 26 9 10 8 13 27 11 16 18 14 17 19 11 28 29 30 15 31 32 20 33 34 15 22 35 36 20 23 21 37 38 39 40 41 42 43 44 45 24 46 47 24 48 25 50 51 52 1.3822 1.4287 0.9921 1.2135 1.2132 1.5595 1.526 1.5365 1.1188 1.5716 1.5731 1.569 1.5466 1.1239 1.5307 1.5353 1.5384 1.5303 1.5513 1.5399 1.5411 1.1219 1.1072 1.1129 1.5309 1.1072 1.1089 1.5162 1.1016 1.1044 1.5056 1.3424 1.1127 1.1112 1.3466 1.4802 1.5267 1.1084 1.1108 1.0983 1.0947 1.103 1.0966 1.0945 1.1009 1.0779 1.5159 1.1093 1.1089 1.4774 1.0912 1.5029 1.0973 1.0975 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 6 6 6 7 7 12 1 1 1 5 5 9 5 5 5 8 8 13 7 7 7 11 11 16 6 6 6 14 14 17 2 2 2 6 6 11 8 8 8 10 10 29 5 5 5 15 15 31 7 7 7 20 20 33 9 9 15 12 12 12 14 14 35 8 8 20 9 9 9 21 21 37 8 8 8 39 39 40 9 9 9 42 42 43 13 13 16 17 17 17 24 24 46 14 14 24 3 3 16 4 4 21 23 23 23 50 50 51 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 49 7 12 26 12 26 26 5 9 10 9 10 10 8 13 27 13 27 27 11 16 18 16 18 18 14 17 19 17 19 19 6 11 28 11 28 28 10 29 30 29 30 30 15 31 32 31 32 32 20 33 34 33 34 34 15 22 22 14 35 36 35 36 36 20 23 23 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 45 24 46 47 46 47 47 24 48 48 16 25 25 21 22 22 50 51 52 51 52 52 110.8778 108.2628 110.425 107.9232 111.7918 110.0573 108.3105 106.6044 105.8864 102.5924 110.5458 115.6127 114.4703 110.3391 121.7023 107.7368 103.3469 107.7271 105.2126 106.9816 100.1102 114.9362 117.9951 111.0151 105.6784 109.1232 109.3286 111.2575 111.172 106.5473 109.3962 111.0256 110.2144 100.9487 115.7978 108.7079 109.0832 112.563 110.2942 110.1642 109.6139 108.9732 104.9464 111.7268 109.593 110.6674 109.5832 109.6999 105.3725 101.3504 112.4211 112.5637 112.6903 111.2465 106.6846 117.123 122.504 120.1581 114.0805 110.034 108.9206 107.8179 110.5689 105.0299 110.0734 121.128 128.5862 112.9625 110.6488 109.0072 108.3056 109.7357 105.9416 112.8488 111.9413 109.6079 107.4182 107.641 107.1301 111.0208 112.4299 110.7594 107.6837 106.7783 107.9313 111.9845 120.37 127.6442 111.0625 110.4934 111.2215 109.889 108.8249 105.1759 123.7275 122.3545 113.9174 121.9244 121.6959 116.3777 121.6297 122.4821 115.85 112.0426 111.5823 110.983 107.4652 107.5139 107.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 49 49 49 7 7 7 12 12 12 26 26 26 6 6 6 12 12 12 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 16 16 16 18 18 18 7 7 11 11 18 18 7 7 7 11 11 11 16 16 16 6 6 17 17 19 19 6 6 6 14 14 14 19 19 19 6 6 6 14 14 14 17 17 17 2 2 2 6 6 6 28 28 28 5 5 5 31 31 31 32 32 32 7 7 33 33 34 34 9 9 9 22 22 22 9 9 15 15 8 8 23 23 8 8 20 20 9 9 9 37 37 37 38 38 38 17 17 46 46 47 47 14 14 48 48 3 3 3 16 16 16 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 15 15 15 15 15 15 22 22 22 22 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 6 11 28 1 9 10 1 9 10 1 9 10 8 13 27 8 13 27 8 13 27 15 31 32 15 31 32 15 31 32 14 17 19 14 17 19 14 17 19 2 11 28 2 11 28 2 11 28 11 16 18 11 16 18 11 16 18 20 33 34 20 33 34 20 33 34 10 29 30 10 29 30 10 29 30 20 23 20 23 20 23 39 40 41 39 40 41 39 40 41 15 22 15 22 15 22 21 37 38 21 37 38 21 37 38 42 43 44 42 43 44 42 43 44 8 29 30 8 29 30 8 29 30 14 35 36 14 35 36 14 35 36 16 45 16 45 16 45 12 35 36 12 35 36 24 48 24 48 13 45 13 45 3 25 3 25 24 46 47 24 46 47 24 46 47 4 22 4 22 4 22 4 21 4 21 50 51 52 50 51 52 80.9638 -48.7068 -163.9266 68.3508 -177.0159 -44.9304 -54.3356 60.2977 -167.6168 -172.5512 -57.9178 74.1677 62.7318 -176.0475 -54.623 -175.4174 -54.1967 67.2277 -55.009 66.2117 -172.3638 -55.6832 -177.3395 66.8746 -176.2817 62.062 -53.724 62.295 -59.3613 -175.1473 60.2293 -61.5546 177.5092 -54.8556 -176.6395 62.4244 172.474 50.6901 -70.2461 153.1195 -80.2284 42.9382 -91.2985 35.3536 158.5202 38.9258 165.578 -71.2555 -69.8834 166.5442 53.8616 158.5144 34.9421 -77.7405 47.4774 -76.0949 171.2225 -157.1301 82.3097 -38.2056 -32.6292 -153.1894 86.2953 80.2517 -40.3085 -160.8238 56.6705 -66.0958 178.5168 168.3989 45.6326 -69.7548 -69.4551 167.7786 52.3912 -25.107 159.755 -140.6238 44.2382 94.5533 -80.5847 -71.5839 49.7442 168.4686 49.9942 171.3222 -69.9534 179.0518 -59.6201 59.1043 48.4786 -136.8463 169.1405 -16.1844 -71.7423 102.9329 164.7435 43.1289 -72.991 44.2028 -77.4119 166.4682 -73.195 165.1904 49.0705 -169.3811 -48.6721 72.1694 -50.546 70.163 -168.9955 69.7224 -169.5686 -48.7271 85.6186 -151.2342 -36.9006 -41.4408 81.7065 -163.9599 -164.41 -41.2628 73.0708 47.8191 -73.4938 171.8746 169.4811 48.1682 -66.4634 -75.2899 163.3973 48.7657 18.1866 -161.4224 138.5567 -41.0523 -101.6781 78.7129 -45.7084 76.8242 -168.8738 139.485 -97.9824 16.3196 -0.9799 179.3426 173.5384 -6.1391 4.7322 -175.6939 179.4066 -1.0195 26.9434 -152.5509 -147.2114 33.2943 -55.4607 -177.6775 65.9035 67.4666 -54.7503 -171.1693 -177.3172 60.466 -55.953 -144.5332 37.6623 -21.966 160.2295 92.7081 -85.0964 172.1426 -10.0734 -8.1554 169.6286 -127.8733 111.5713 -7.6737 51.6222 -68.9331 171.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18443 LenP2D= 58350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.15D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00256 0.00330 0.00358 0.00503 0.00521 0.00591 0.00654 0.00716 0.00838 0.00850 0.00947 0.01088 0.01176 0.01523 0.01617 0.01820 0.01945 0.02028 0.02401 0.02739 0.03079 0.03185 0.03282 0.03350 0.03579 0.03977 0.04116 0.04233 0.04311 0.04485 0.04654 0.04722 0.04879 0.04962 0.05072 0.05263 0.05316 0.05374 0.05471 0.05558 0.05612 0.05712 0.05739 0.05747 0.05870 0.06075 0.06148 0.06947 0.07239 0.07379 0.07471 0.07881 0.07920 0.08081 0.08170 0.08329 0.08380 0.08416 0.08499 0.08946 0.09119 0.09203 0.09346 0.09585 0.11559 0.11757 0.12803 0.13045 0.14228 0.15052 0.15370 0.15720 0.15870 0.15935 0.15990 0.15997 0.16011 0.16040 0.16048 0.16129 0.16160 0.16189 0.16835 0.17372 0.18269 0.19248 0.19768 0.20192 0.20982 0.22114 0.22804 0.23798 0.24033 0.24754 0.24893 0.25200 0.25572 0.26453 0.26897 0.26929 0.27095 0.28275 0.28371 0.28592 0.28772 0.28814 0.28942 0.29209 0.29817 0.30150 0.30371 0.30995 0.31264 0.31479 0.31702 0.32014 0.32253 0.32342 0.32472 0.32499 0.32647 0.32714 0.32733 0.32757 0.32844 0.32900 0.32937 0.33157 0.33190 0.33402 0.33515 0.33613 0.33932 0.33998 0.34054 0.34142 0.34193 0.34393 0.34648 0.34756 0.36268 0.37221 0.39644 0.42260 0.49602 0.51978 0.54962 0.85486 0.97621 RFO step: Lambda=-5.99938833D-08. 1 2 3 0.00080336 0.00000122 0.00000000 0.00000117 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 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 2.85178 2.79989 1.87149 2.40358 2.39959 2.94665 2.90538 2.92698 2.09289 2.98399 2.96358 2.95610 2.93230 2.09914 2.91985 2.91371 2.95027 2.91287 2.94771 2.95944 2.93534 2.09508 2.09150 2.09297 2.92092 2.09109 2.08962 2.87985 2.08822 2.10121 2.86890 2.58969 2.10000 2.08828 2.59470 2.80538 2.91450 2.08971 2.08850 2.08185 2.08919 2.08837 2.08698 2.08602 2.07687 2.07062 2.88642 2.08675 2.09651 2.79004 2.07510 2.88499 2.08894 2.08983 2.08024 1.87973 1.89486 1.91842 1.88105 1.94045 1.91840 1.90968 1.81559 1.82367 1.74966 1.98592 2.02675 2.01704 1.97268 2.12297 1.85041 1.82081 1.84138 1.83344 1.85438 1.74287 1.98812 2.05889 1.95445 1.85902 1.88801 1.90056 1.95433 1.93250 1.86705 1.92126 1.90059 1.94496 1.88618 2.00137 1.84735 1.87756 1.96427 1.90464 1.94167 1.88365 1.90680 1.85893 1.97140 1.90593 1.89223 1.91014 1.90591 1.87579 1.75402 1.98351 1.96785 1.96849 1.92696 1.86416 2.03852 2.13549 2.10594 1.97883 1.89470 1.92490 1.88815 1.91763 1.85497 1.91447 2.15734 2.20319 1.98013 1.89205 1.90132 1.88916 1.91473 1.88403 1.95736 1.93639 1.90483 1.90028 1.88461 1.87800 1.90743 1.96049 1.92263 1.87144 1.91094 1.88982 1.95153 2.14563 2.18530 1.95354 1.94202 1.93296 1.89636 1.87593 1.85929 2.16501 2.09989 2.01710 2.10015 2.10546 2.07757 2.13167 2.12415 2.02594 1.93623 1.93588 1.90485 1.87560 1.90844 1.90231 2.88272 0.65792 -1.40145 1.13927 3.11278 -0.76439 -0.98669 0.98682 -2.89036 -3.06668 -1.09318 1.31284 1.03270 -3.06389 -0.97619 -3.13804 -0.95144 1.13625 -1.02090 1.16570 -3.02979 -0.91603 -3.04575 1.19863 -3.01459 1.13888 -0.89993 1.14635 -0.98337 -3.02217 1.03376 -1.06761 3.08685 -0.93489 -3.03626 1.11820 2.93804 0.83667 -1.29205 2.82449 -1.26629 0.80038 -1.51644 0.67597 2.74264 0.87647 3.06887 -1.14765 -1.16569 2.96861 0.99430 2.77582 0.62693 -1.34737 0.84860 -1.30028 3.00860 -2.84771 1.32819 -0.79640 -0.59343 -2.70072 1.45788 1.33956 -0.76773 -2.89231 1.00421 -1.08636 -3.13242 2.93970 0.84913 -1.19693 -1.17664 3.01597 0.96991 -0.43227 2.83893 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0.00000 0.00006 -0.00005 0.00003 -0.00001 0.00006 0.00005 0.00004 -0.00005 0.00007 0.00001 -0.00013 0.00018 -0.00009 0.00001 0.00000 -0.00006 -0.00001 0.00009 0.00000 0.00000 -0.00010 0.00002 -0.00002 0.00007 -0.00003 0.00008 -0.00002 -0.00010 0.00003 -0.00011 -0.00009 0.00015 0.00000 0.00004 0.00001 -0.00008 0.00003 -0.00002 0.00001 0.00002 0.00003 0.00005 0.00004 -0.00006 -0.00002 0.00002 -0.00003 -0.00013 0.00001 0.00003 -0.00002 0.00006 0.00005 -0.00002 0.00004 -0.00009 0.00007 -0.00004 0.00004 -0.00007 0.00000 0.00008 -0.00016 -0.00010 0.00004 0.00010 0.00005 0.00009 -0.00004 0.00004 -0.00004 -0.00008 0.00004 -0.00002 -0.00001 0.00005 0.00002 -0.00007 0.00003 -0.00001 0.00012 -0.00002 -0.00006 0.00001 0.00003 0.00004 -0.00005 0.00005 -0.00008 -0.00001 0.00006 -0.00004 -0.00019 0.00003 -0.00004 0.00011 0.00000 0.00011 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00014 0.00002 -0.00016 0.00023 -0.00030 -0.00004 0.00009 0.00013 -0.00011 0.00050 0.00052 0.00048 0.00004 0.00004 -0.00005 -0.00011 -0.00011 -0.00020 0.00005 0.00005 -0.00004 -0.00014 -0.00019 -0.00021 -0.00001 -0.00007 -0.00008 -0.00012 -0.00017 -0.00019 -0.00012 -0.00002 -0.00010 -0.00026 -0.00016 -0.00024 -0.00023 -0.00013 -0.00022 0.00019 0.00031 0.00026 0.00004 0.00016 0.00011 0.00014 0.00026 0.00022 -0.00004 -0.00005 0.00001 0.00015 0.00014 0.00020 0.00007 0.00006 0.00011 0.00028 0.00029 0.00024 0.00029 0.00030 0.00026 0.00034 0.00035 0.00031 -0.00018 -0.00027 -0.00028 -0.00014 -0.00023 -0.00025 -0.00017 -0.00026 -0.00027 -0.00017 -0.00020 -0.00015 -0.00018 -0.00021 -0.00016 -0.00025 -0.00028 -0.00023 -0.00036 -0.00008 -0.00041 -0.00013 -0.00028 0.00001 -0.00021 -0.00008 -0.00014 -0.00015 -0.00002 -0.00008 -0.00023 -0.00010 -0.00016 0.00041 0.00046 0.00023 0.00028 0.00027 0.00032 -0.00018 -0.00015 -0.00018 0.00001 0.00005 0.00001 -0.00005 -0.00001 -0.00005 0.00042 0.00038 0.00033 0.00040 0.00036 0.00031 0.00043 0.00039 0.00034 -0.00012 -0.00005 -0.00009 -0.00005 0.00002 -0.00002 -0.00011 -0.00004 -0.00008 0.00048 0.00052 0.00045 0.00039 0.00044 0.00036 0.00048 0.00053 0.00045 -0.00006 0.00017 0.00001 0.00024 0.00007 0.00031 -0.00068 -0.00084 -0.00065 -0.00072 -0.00089 -0.00069 0.00009 0.00001 0.00014 0.00006 0.00028 0.00004 0.00000 -0.00025 -0.00066 -0.00109 -0.00033 -0.00076 -0.00062 -0.00064 -0.00078 -0.00062 -0.00064 -0.00078 -0.00058 -0.00060 -0.00074 0.00095 0.00094 0.00094 0.00093 0.00112 0.00111 -0.00076 -0.00075 -0.00068 -0.00067 -0.00343 -0.00351 -0.00315 -0.00300 -0.00307 -0.00272 2.85167 2.79988 1.87151 2.40359 2.39950 2.94677 2.90536 2.92701 2.09288 2.98406 2.96357 2.95614 2.93230 2.09915 2.91992 2.91358 2.95027 2.91291 2.94767 2.95939 2.93534 2.09510 2.09150 2.09298 2.92097 2.09108 2.08961 2.87983 2.08820 2.10122 2.86888 2.58966 2.10000 2.08826 2.59471 2.80534 2.91450 2.08971 2.08850 2.08181 2.08920 2.08837 2.08698 2.08603 2.07684 2.07062 2.88646 2.08673 2.09650 2.79015 2.07510 2.88505 2.08890 2.08985 2.08022 1.87979 1.89491 1.91845 1.88100 1.94052 1.91841 1.90955 1.81577 1.82358 1.74967 1.98592 2.02669 2.01703 1.97277 2.12297 1.85042 1.82071 1.84140 1.83343 1.85444 1.74284 1.98820 2.05887 1.95435 1.85905 1.88791 1.90047 1.95448 1.93250 1.86709 1.92127 1.90052 1.94500 1.88616 2.00138 1.84738 1.87758 1.96432 1.90468 1.94161 1.88362 1.90683 1.85889 1.97127 1.90594 1.89226 1.91012 1.90597 1.87584 1.75399 1.98355 1.96776 1.96857 1.92692 1.86420 2.03845 2.13548 2.10602 1.97867 1.89460 1.92493 1.88825 1.91767 1.85506 1.91443 2.15739 2.20315 1.98005 1.89209 1.90130 1.88915 1.91478 1.88405 1.95729 1.93642 1.90483 1.90040 1.88459 1.87794 1.90743 1.96052 1.92267 1.87139 1.91099 1.88974 1.95153 2.14569 2.18526 1.95335 1.94206 1.93292 1.89646 1.87592 1.85941 2.16502 2.09990 2.01708 2.10014 2.10545 2.07760 2.13181 2.12416 2.02578 1.93646 1.93559 1.90481 1.87569 1.90857 1.90220 2.88322 0.65844 -1.40097 1.13931 3.11282 -0.76444 -0.98680 0.98670 -2.89055 -3.06663 -1.09313 1.31280 1.03256 -3.06408 -0.97641 -3.13806 -0.95151 1.13617 -1.02101 1.16553 -3.02997 -0.91615 -3.04577 1.19853 -3.01485 1.13872 -0.90017 1.14612 -0.98350 -3.02239 1.03396 -1.06730 3.08712 -0.93485 -3.03611 1.11831 2.93819 0.83693 -1.29184 2.82445 -1.26634 0.80039 -1.51628 0.67611 2.74283 0.87653 3.06893 -1.14754 -1.16542 2.96890 0.99455 2.77611 0.62724 -1.34711 0.84894 -1.29993 3.00890 -2.84788 1.32792 -0.79668 -0.59357 -2.70096 1.45763 1.33940 -0.76799 -2.89258 1.00404 -1.08656 -3.13257 2.93952 0.84892 -1.19709 -1.17689 3.01569 0.96968 -0.43263 2.83885 -2.43011 0.84137 1.63960 -1.37209 -1.14179 0.98758 3.05394 0.96312 3.09249 -1.12433 -3.04553 -0.91615 1.15021 0.86273 -2.36479 2.94385 -0.28367 -1.24571 1.80995 2.85115 0.75220 -1.29383 0.77762 -1.32133 2.91582 -1.28326 2.90098 0.85495 -3.12753 -1.05282 1.05539 -1.06197 1.01275 3.12096 1.03884 3.11355 -1.06143 1.36843 -2.81200 -0.79750 -0.80059 1.30217 -2.96651 -2.85020 -0.74744 1.26706 0.85084 -1.24784 3.00952 2.97811 0.87943 -1.14639 -1.25605 2.92846 0.90264 0.33734 -2.84285 2.45540 -0.72479 -1.74375 1.35923 -0.84694 1.25534 -3.00959 2.37904 -1.80186 0.21639 -0.06167 3.13456 2.99073 -0.09621 0.06434 -3.03760 3.07179 -0.03015 0.04154 -3.10112 -2.94828 0.19224 -0.94311 -3.06865 1.14980 1.15751 -0.96803 -3.03277 -3.07383 1.08380 -0.98093 -2.61277 0.58542 -0.46125 2.73694 1.54445 -1.54055 3.10479 -0.09313 -0.08909 2.99617 -2.13487 2.06509 -0.03066 1.00779 -1.07543 3.11200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.006644 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153066e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 23 25 25 25 6 10 49 23 24 6 7 12 26 9 10 8 13 27 11 16 18 14 17 19 11 28 29 30 15 31 32 20 33 34 15 22 35 36 20 23 21 37 38 39 40 41 42 43 44 45 24 46 47 24 48 25 50 51 52 1.5091 1.4816 0.9903 1.2719 1.2698 1.5593 1.5375 1.5489 1.1075 1.5791 1.5683 1.5643 1.5517 1.1108 1.5451 1.5419 1.5612 1.5414 1.5599 1.5661 1.5533 1.1087 1.1068 1.1076 1.5457 1.1066 1.1058 1.524 1.105 1.1119 1.5182 1.3704 1.1113 1.1051 1.3731 1.4845 1.5423 1.1058 1.1052 1.1017 1.1056 1.1051 1.1044 1.1039 1.099 1.0957 1.5274 1.1043 1.1094 1.4764 1.0981 1.5267 1.1054 1.1059 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 A105 A106 A107 A108 A109 10 6 6 6 7 7 12 1 1 1 5 5 9 5 5 5 8 8 13 7 7 7 11 11 16 6 6 6 14 14 17 2 2 2 6 6 11 8 8 8 10 10 29 5 5 5 15 15 31 7 7 7 20 20 33 9 9 15 12 12 12 14 14 35 8 8 20 9 9 9 21 21 37 8 8 8 39 39 40 9 9 9 42 42 43 13 13 16 17 17 17 24 24 46 14 14 24 3 3 16 4 4 21 23 23 23 50 50 51 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 49 7 12 26 12 26 26 5 9 10 9 10 10 8 13 27 13 27 27 11 16 18 16 18 18 14 17 19 17 19 19 6 11 28 11 28 28 10 29 30 29 30 30 15 31 32 31 32 32 20 33 34 33 34 34 15 22 22 14 35 36 35 36 36 20 23 23 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 45 24 46 47 46 47 47 24 48 48 16 25 25 21 22 22 50 51 52 51 52 52 107.7005 108.5675 109.9172 107.7763 111.1793 109.9163 109.4164 104.0257 104.4888 100.2484 113.7848 116.1241 115.5677 113.0262 121.637 106.0209 104.3248 105.5035 105.0486 106.2481 99.859 113.9108 117.9657 111.9817 106.5139 108.1752 108.8943 111.9747 110.7243 106.9738 110.0802 108.896 111.4382 108.07 114.67 105.8455 107.5762 112.5445 109.1277 111.2493 107.9249 109.2518 106.5088 112.9526 109.2016 108.4167 109.443 109.2004 107.4749 100.4978 113.6465 112.7498 112.7864 110.4067 106.8083 116.7988 122.3543 120.6612 113.3789 108.5585 110.2885 108.1829 109.8718 106.2818 109.6912 123.6067 126.2334 113.453 108.4062 108.9377 108.2411 109.706 107.9469 112.1486 110.9468 109.1388 108.878 107.98 107.6013 109.2875 112.3276 110.1587 107.2256 109.4887 108.279 111.8146 122.9357 125.2084 111.9296 111.2697 110.7507 108.6532 107.4827 106.5296 124.0461 120.3146 115.5712 120.3299 120.6342 119.0359 122.1356 121.7046 116.0777 110.9377 110.918 109.1398 107.4637 109.3455 108.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 49 49 49 7 7 7 12 12 12 26 26 26 6 6 6 12 12 12 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 5 5 5 13 13 13 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 16 16 16 18 18 18 7 7 11 11 18 18 7 7 7 11 11 11 16 16 16 6 6 17 17 19 19 6 6 6 14 14 14 19 19 19 6 6 6 14 14 14 17 17 17 2 2 2 6 6 6 28 28 28 5 5 5 31 31 31 32 32 32 7 7 33 33 34 34 9 9 9 22 22 22 9 9 15 15 8 8 23 23 8 8 20 20 9 9 9 37 37 37 38 38 38 17 17 46 46 47 47 14 14 48 48 3 3 3 16 16 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 15 15 15 15 15 15 22 22 22 22 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 6 11 28 1 9 10 1 9 10 1 9 10 8 13 27 8 13 27 8 13 27 15 31 32 15 31 32 15 31 32 14 17 19 14 17 19 14 17 19 2 11 28 2 11 28 2 11 28 11 16 18 11 16 18 11 16 18 20 33 34 20 33 34 20 33 34 10 29 30 10 29 30 10 29 30 20 23 20 23 20 23 39 40 41 39 40 41 39 40 41 15 22 15 22 15 22 21 37 38 21 37 38 21 37 38 42 43 44 42 43 44 42 43 44 8 29 30 8 29 30 8 29 30 14 35 36 14 35 36 14 35 36 16 45 16 45 16 45 12 35 36 12 35 36 24 48 24 48 13 45 13 45 3 25 3 25 24 46 47 24 46 47 24 46 47 4 22 4 22 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.28296 -0.14876 0.17825 -0.30399 0.30799 -0.00976 0.09666 -0.17269 0.06262 -0.11523 -0.40924 0.51242 0.07530 -0.15165 -0.10298 -0.76168 -0.25260 0.16776 0.06927 0.08055 -0.11929 0.01097 -0.07009 0.00768 0.00120 -0.08017 -0.05082 -0.09876 -0.10995 -0.06931 -0.00706 0.01507 0.01306 -0.04380 -0.02455 -0.00610 -0.04133 -0.01445 0.04535 -0.03235 -0.05770 -0.06050 -0.07119 0.02808 -0.00029 -0.01788 0.01055 0.00831 0.00215 -0.00370 0.01531 0.00109 -0.00181 -0.00897 -0.00875 -0.00585 0.00024 -0.00102 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00002 -0.00002 -0.00001 -0.00008 -0.00004 -0.00008 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00019 -0.00001 -0.00001 -0.00001 0.00000 0.00011 0.00673 -0.00001 -0.00002 0.00186 -0.00116 -0.00894 -0.00910 -0.00340 0.05706 0.04991 -0.00358 0.05085 -0.05273 0.02665 -0.00175 0.00405 -0.01168 0.00287 -0.06592 0.02120 -0.02822 -0.02566 0.02366 -0.00943 -0.01153 0.03511 0.01711 0.00171 -0.01313 -0.01758 -0.00060 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0.04865 0.02661 0.06945 -0.06173 -0.01088 0.03910 -0.10319 0.05862 0.02617 -0.06903 -0.03484 -0.03300 -0.04267 0.02941 0.01806 0.02265 -0.00820 -0.02360 -0.00600 0.00866 -0.00884 -0.01275 0.00887 -0.00962 -0.00149 -0.00458 0.01101 -0.03011 -0.00990 0.01687 -0.01573 -0.02623 0.01146 -0.00564 -0.00917 -0.06949 -0.00259 0.11912 -0.01909 0.06924 -0.01893 -0.05213 -0.00985 -0.01836 0.01355 0.01709 0.05221 0.11297 -0.07911 0.03831 0.09694 -0.01628 0.08695 0.02531 0.04806 -0.00740 0.06277 0.02097 -0.04780 0.10802 0.13653 0.16448 0.05722 0.02188 0.11474 0.03933 -0.13423 0.09615 -0.40619 0.92436 0.44381 -0.33914 0.19665 -0.13618 0.06938 -0.14332 -0.03235 -0.05901 -0.07204 0.09464 -0.02332 -0.00564 0.22354 -0.01722 -0.22414 0.07123 0.16885 0.48510 0.52990 -0.17813 -0.12029 -0.01407 0.07762 -0.02503 0.06965 0.08392 -0.03956 -0.01852 -0.01491 0.00735 0.01509 0.07158 -0.00132 0.01349 0.00042 0.00718 0.00415 -0.00051 0.00089 0.00205 -0.00345 0.00244 0.00542 0.00552 0.00476 -0.00070 0.00008 -0.00186 0.00009 0.00016 -0.00050 0.00213 -0.00171 -0.00059 0.00020 0.00016 0.00282 0.00221 -0.00001 -0.00005 -0.00002 0.00026 0.00003 -0.00001 -0.00115 0.00008 0.00010 0.00015 0.00067 -0.00067 0.00013 0.00011 0.00003 0.00019 0.00101 0.00010 0.00016 0.00008 0.00008 0.00028 0.00287 0.00010 0.00005 0.00007 -0.00001 -0.00099 -0.00363 0.00003 -0.00040 -0.00431 -0.00010 -0.00169 -0.00186 -0.00030 0.00795 0.00310 -0.00015 -0.00061 0.00106 0.00343 0.00445 -0.00087 -0.00628 0.01322 -0.02252 0.01032 -0.00393 -0.00642 0.00703 -0.00056 -0.00512 0.02405 0.00188 0.00148 -0.00265 -0.00264 -0.00284 -0.00100 0.01859 0.01569 -0.02953 -0.02845 -0.00399 -0.08334 0.02695 0.00357 -0.02176 0.04887 -0.01372 -0.05553 0.09136 -0.04518 -0.06463 0.03647 -0.01304 0.00010 -0.00130 0.03425 0.02907 -0.00593 0.01900 0.01534 -0.00932 -0.00802 -0.00428 -0.01634 -0.01817 0.01731 0.04168 -0.00022 0.00693 -0.03285 0.00072 0.03869 0.00222 0.04061 -0.00739 -0.03083 -0.03851 -0.15641 0.26935 0.07630 -0.41044 -0.18185 0.09025 -0.24914 0.19094 -0.24030 -0.06589 -0.20087 -0.10990 0.23847 -0.17652 -0.27724 -0.27351 0.29299 0.22874 -0.64088 -0.13622 -0.47346 0.84879 0.47355 0.40885 0.10331 1.17539 0.34897 0.07867 0.03888 -0.11818 0.00340 -0.02813 -0.38408 0.24575 0.20899 -0.36228 0.37746 -0.08542 -0.00042 0.05174 -0.05242 0.16703 0.11207 0.16965 0.36389 0.18418 -0.06536 0.22225 -0.18621 -0.04581 0.52222 -0.21532 0.14759 0.25410 0.10610 0.09664 0.18870 -0.20406 0.02334 -0.00448 -0.00423 -0.06787 -0.05940 0.07167 -0.10873 -0.13961 -0.34699 0.28634 0.35111 0.12774 -0.13480 -0.29128 -0.32266 -0.01957 0.09244 0.70975 0.59021 0.96406 -0.81492 0.10978 0.01461 -0.48177 0.40488 0.17786 -0.51463 -0.35546 -0.15250 -0.13362 -0.51084 -0.00397 0.02804 0.43665 -0.06710 -0.03911 -0.02175 -0.22399 -0.10060 0.42544 0.15965 0.00118 -0.15826 -0.04514 -0.00731 0.05640 -0.02779 -0.34687 0.14098 -0.14269 0.05101 0.14710 0.01802 0.10540 0.10735 -0.07740 -0.23237 -0.08442 0.06129 -0.02458 0.13197 -0.07074 0.01059 0.03647 -1.27994 0.39796 -0.45173 -0.69736 0.05365 -0.32396 -0.24053 -0.15982 0.14039 0.01159 0.12789 0.16002 -0.07010 0.00935 0.00674 -0.12651 -0.12748 -0.21622 0.03235 0.27163 -0.09299 1.06250 -1.73650 -1.13080 0.81942 -0.34702 0.32764 -0.26019 0.32608 -0.03004 -0.07272 0.14709 -0.19173 0.11300 -0.08142 -0.26735 0.14243 0.20222 -0.00640 -0.24578 -0.65360 -0.75140 0.25609 0.20579 -0.01363 -0.11327 0.08215 -0.11065 -0.38004 0.07629 -0.04556 0.01915 -0.08442 -0.14735 -0.20901 0.01111 -0.05234 0.02921 -0.02098 0.00658 0.02039 -0.00095 -0.02928 0.03728 -0.03059 -0.07430 -0.08373 -0.07226 0.00738 -0.00615 0.00255 -0.00027 -0.00577 0.00725 -0.03634 0.02198 -0.00250 -0.00075 -0.00360 -0.01702 -0.01431 0.00028 0.00260 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -5.9552 -3.9993 -2.3438 7.5466 -181.9691 -148.9649 -146.5461 13.3358 -15.1477 2.7494 -22.8091 10.1951 12.6139 13.3358 -15.1477 2.7494 -311.4480 -51.1005 5.7452 31.1803 -67.2603 -29.1017 -18.7732 5.5514 8.5228 -0.2672 -11151.3702 -1868.0822 -840.8520 280.4495 -484.9243 27.8965 -22.5118 72.7945 -33.9488 -1895.8998 -1740.0886 -429.3776 5.4106 36.2253 -15.2860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.2213031999998 AuxInfo=1/0/N:25,18,19,15,12,20,13,21,17,22,11,23,14,24,16,7,5,10,8,9,6,1,3,4,2/CRV:6.3,10.3,12.3,13.3,14.3,15.3,23.1,24.1/rA:52FOO1O1CCCCCCCCCC3CC3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s2s6;s8s10;s5;s7;s9;s12s14;s8;s9;s8;s9;s13s16;s17;s14;s3s16;s4s21s22;s23;s5;s7;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5558986 0.1263389 0.1159401 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 292 292 292 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18341 LenP2D= 57898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.67D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 291 291 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1139.91558549037 -1140.10074904643 -0.185163556058 -1140.28703750972 -0.186288463296 -1136.50496862856 3.782068881163 -1137.52440005376 -1.019431425194 -1140.11476616221 -2.590366108456 -1140.42684327109 -0.312077108878 -1140.43499780664 -0.008154535546 -1140.43584934527 -0.000851538636 -1140.43609868948 -0.000249344208 -1140.43610345951 -0.000004770026 -1140.43687598346 -0.000772523955 -1140.43688675985 -0.000010776389 -1140.43688260205 0.000004157802 -1140.43688740373 -0.000004801679 -1140.43688753487 -0.000000131145 -1140.43688753819 -0.000000003319 -1140.43688753883 -0.000000000636 -1140.43688753891 -0.000000000081 -1140.43688753895 -0.000000000045 -1140.43688754 20 1.136086717849e+03 -7.529110792676e+03 2.818968736137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -2.34293892e+00 -1.57344999e+00 -9.22117501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008317000 -0.022829968 0.063742347 0.000049479 0.024964220 -0.024201657 0.003214272 0.075252258 -0.028703431 0.075419229 -0.009156386 0.031542981 -0.004823369 -0.001991572 -0.004126383 -0.005809076 0.013631663 -0.045755375 -0.005199280 0.003923292 0.000017523 0.000041554 -0.007322144 0.009232083 -0.000071936 0.007239816 0.001519961 0.003480729 0.004183888 0.009469182 -0.010356122 0.007501854 0.011307193 -0.002253479 -0.005308065 0.000553307 0.005787543 -0.002359442 -0.000424526 -0.018413928 -0.002540206 -0.002954295 0.005129911 -0.012778953 -0.003630690 0.007606469 0.017379333 0.003290840 -0.007366366 0.009357732 0.003063083 -0.004115406 0.003410579 -0.006560036 0.002445161 0.009907536 -0.011147533 0.006566284 -0.017082132 0.001824129 0.001505298 0.011292960 -0.000581581 0.021517486 0.002938774 0.009479210 -0.004558638 -0.066324773 0.022970591 -0.060761233 0.008786439 -0.027074215 -0.014310098 0.001275526 0.011589488 -0.002122431 -0.003735113 0.008039821 -0.000797647 0.003895252 -0.007662870 -0.002918919 -0.013584437 -0.003005258 0.001175993 -0.003570076 -0.000063468 0.005404137 -0.001180056 -0.000118508 -0.000361905 0.000917708 -0.001516151 0.000054314 0.004153349 -0.000065908 -0.000968274 -0.002805765 0.000506241 -0.000115261 -0.001236160 -0.004244709 -0.002709139 0.000719364 0.000237717 0.000884577 0.003920776 -0.000810209 -0.000382266 -0.003651185 -0.001266063 0.000915856 -0.003678831 -0.000496464 0.001943598 -0.003633929 -0.006381331 -0.000512908 -0.005597084 -0.004027483 0.000413904 0.001299290 0.001308499 0.005284820 -0.003333518 -0.001767049 -0.000805091 -0.003573908 -0.004916364 0.000744741 -0.001467769 0.001219526 -0.012406403 -0.003791899 0.001259318 0.000462184 -0.004047034 -0.000107243 -0.000822277 -0.002034608 -0.001197413 0.000028604 -0.005395042 -0.000894595 0.002271402 0.004672010 0.004457870 0.003261530 -0.003562316 0.002525842 -0.001311184 -0.005746709 -0.003296388 0.000346559 0.002695455 -0.002159557 0.075419229 0.015076795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.47197801346 -1140.47199623507 -0.000018221615 -1140.47199578709 0.000000447983 -1140.47199640228 -0.000000615191 -1140.47199643179 -0.000000029508 -1140.47199644566 -0.000000013868 -1140.47199644680 -0.000000001142 -1140.47199644687 -0.000000000072 -1140.47199644688 -0.000000000014 -1140.47199645 9 1.134768873658e+03 -7.468568308872e+03 2.789834616868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.245283 -18.774853 -18.759413 -18.734949 -9.996984 -9.994496 -9.970945 -9.967549 -9.935474 -9.934087 -9.931858 -9.926697 -9.925094 -9.920445 -9.918610 -9.911996 -9.910748 -9.906499 -9.905196 -9.904606 -9.899126 -9.896242 -9.895950 -9.887937 -9.885920 -1.061636 -0.951299 -0.943037 -0.926631 -0.809924 -0.788974 -0.743476 -0.727753 -0.706386 -0.698507 -0.681503 -0.668822 -0.656784 -0.639294 -0.620011 -0.603158 -0.581888 -0.569713 -0.547019 -0.545132 -0.525038 -0.500271 -0.494485 -0.478003 -0.458752 -0.449046 -0.443127 -0.435590 -0.430228 -0.424495 -0.416565 -0.414981 -0.405195 -0.402698 -0.393661 -0.390169 -0.379108 -0.375820 -0.372593 -0.367205 -0.364227 -0.362714 -0.358217 -0.352854 -0.346736 -0.344492 -0.339708 -0.336513 -0.329154 -0.328849 -0.325747 -0.322065 -0.316205 -0.310768 -0.308505 -0.304217 -0.297586 -0.292873 -0.290019 -0.284949 -0.278031 -0.265352 -0.256276 -0.238198 -0.230394 -0.225177 -0.206296 -0.182278 -0.104161 -0.081985 -0.002981 0.005439 0.021962 0.043491 0.066614 0.071595 0.078289 0.081105 0.091343 0.095287 0.099108 0.101053 0.103011 0.107774 0.114849 0.116580 0.123403 0.124986 0.126966 0.129009 0.135765 0.138286 0.139321 0.143474 0.148590 0.149286 0.152726 0.159763 0.163932 0.165665 0.168692 0.174768 0.176253 0.177518 0.179770 0.182533 0.189551 0.196240 0.199961 0.209962 0.210393 0.215251 0.218736 0.223435 0.228312 0.232839 0.236143 0.239244 0.242026 0.245423 0.254167 0.259982 0.263066 0.269867 0.279247 0.283956 0.287211 0.296059 0.299872 0.306936 0.312378 0.313420 0.315450 0.330335 0.333191 0.336715 0.341034 0.347336 0.354200 0.359404 0.364494 0.371581 0.381603 0.390328 0.390829 0.393562 0.401523 0.403956 0.410131 0.424213 0.427675 0.432948 0.438459 0.447148 0.450503 0.455582 0.459475 0.462920 0.475305 0.476364 0.490362 0.490858 0.500712 0.511411 0.517536 0.526570 0.530435 0.539331 0.546119 0.549605 0.566226 0.569427 0.576199 0.581810 0.587142 0.608862 0.616001 0.631926 0.647801 0.652456 0.654136 0.674502 0.677955 0.689290 0.707272 0.735311 0.743534 0.773968 0.784413 0.791023 0.799970 0.812653 0.826209 0.834854 0.842148 0.854446 0.864005 0.875159 0.886028 0.895520 0.904659 0.917272 0.928347 0.939672 0.951374 0.963638 0.969631 0.976843 0.995712 0.998289 1.013351 1.023758 1.032929 1.042090 1.051327 1.055028 1.061916 1.074693 1.086977 1.093862 1.095897 1.110237 1.121081 1.139084 1.149219 1.158327 1.167767 1.181442 1.196184 1.196712 1.206383 1.215074 1.219303 1.232845 1.249477 1.266447 1.272647 1.280433 1.297545 1.314941 1.336556 1.350508 1.362337 1.393004 1.419189 1.436965 1.457682 1.501265 1.557127 1.618719 1.678620 1.712815 1.806796 2.089810 22.356203 22.431509 22.511651 22.548977 22.572715 22.586095 22.600994 22.606554 22.621529 22.623597 22.633662 22.653685 22.670691 22.675898 22.681215 22.702052 22.717709 22.738946 22.759933 22.764044 22.795787 41.528534 41.545853 41.572952 53.073148 37.167790 29.117694 29.117122 29.117304 15.956297 15.959414 15.956581 15.958491 15.957415 15.954847 15.954752 15.957840 15.952943 15.955802 15.956388 15.955790 15.955933 15.956780 15.954581 15.955460 15.952612 15.956615 15.955102 15.955307 15.955403 3.626840 2.617221 2.521451 2.620712 1.403722 1.441762 1.494287 1.468212 1.489875 1.546146 1.500625 1.534477 1.513645 1.561866 1.414893 1.483790 1.409823 1.401665 1.515154 1.569304 1.522918 1.449237 1.584896 1.313008 1.307118 1.290292 1.357154 1.196343 1.228128 1.186559 1.625464 1.358995 1.250479 1.067869 1.485492 1.133229 1.675652 1.229550 1.449214 1.363994 1.376873 1.215330 1.156400 1.381427 1.383231 1.336835 1.573920 1.641273 1.440821 1.509961 1.621262 1.478871 1.502900 1.423375 1.961485 1.847857 2.043546 1.912283 1.375926 1.561662 1.585122 1.838114 1.715245 1.407360 2.115969 1.506551 2.335571 2.329943 1.767786 1.821783 2.295019 1.770479 1.670656 1.551417 1.174731 1.183738 1.152980 1.246569 1.424263 1.231350 1.171093 1.447173 1.356186 1.211685 1.328123 1.231180 1.347708 1.279888 1.227037 1.358932 1.384554 1.421949 1.263150 1.242482 1.211593 1.298919 1.300459 1.470333 1.188236 1.161380 1.249855 1.364307 1.212287 1.304884 1.328262 1.366171 1.589945 1.446893 1.526002 1.319929 1.466722 1.444102 1.554325 1.544001 1.633068 1.325717 1.564344 1.598751 1.419350 1.470376 1.772988 1.645170 1.513364 1.753804 1.680404 1.785594 1.732252 1.477080 1.703058 1.605766 1.549690 1.791393 1.701495 1.734609 1.676655 2.138918 1.967296 1.813108 1.747373 1.821256 2.232718 2.209177 2.402767 2.276202 2.027731 1.961015 2.399603 1.964847 2.241837 2.007185 1.962397 1.682563 2.431643 1.935422 2.141957 2.106004 2.102280 1.892603 2.284878 2.249218 2.326471 1.839247 2.191351 2.252600 2.410774 2.355949 2.497776 2.339155 2.237030 2.162552 2.112941 2.383280 2.057457 2.119424 2.327830 2.503296 2.054715 2.120506 2.253229 2.208812 2.123799 2.143248 2.187649 2.201688 2.097042 2.289083 2.377735 2.588260 2.397646 2.349454 2.562809 2.583651 2.594737 2.493808 2.446759 2.514425 2.768109 2.787048 2.934547 2.795766 2.729311 2.909534 2.769497 2.850545 3.018493 3.024120 2.960636 2.935865 2.933442 2.957641 3.021280 2.945809 3.095466 2.976393 2.892947 2.914987 2.905165 2.900604 2.830078 2.813035 2.827299 2.818186 2.797046 2.733972 2.830976 2.811772 2.848630 2.826329 2.877903 2.804040 2.961153 2.942379 2.859453 2.941533 3.004607 2.872530 2.887671 2.864038 2.698374 2.977289 2.913052 2.986540 2.974790 3.038470 2.938117 2.920757 3.405553 3.157743 3.597677 3.324186 5.136734 5.156992 4.881725 6.514379 57.416953 57.414296 57.415301 57.410801 57.409360 57.413811 57.404408 57.394435 57.395915 57.400830 57.393123 57.398544 57.391288 57.393742 57.388839 57.389131 57.395877 57.393107 57.394391 57.399388 57.412207 105.846561 105.844135 105.842885 135.429806 1.134768873658D+03 PT20437.400S Mon Feb 5 00:56:59 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13090 0.86136 1.01729 0.91812 1.40819 1.39720 1.14596 0.48619 0.47463 0.33456 1.13226 0.85949 0.93942 0.90271 1.26296 1.19565 1.01236 0.43881 0.44606 0.21276 1.13244 0.85921 0.97186 0.85467 1.25284 1.08670 1.06538 0.41304 0.20889 0.34305 1.13244 0.85922 0.97348 0.83929 1.07370 1.35673 0.97482 0.22186 0.44028 0.32130 1.17425 0.81389 0.71557 0.62366 0.87885 0.86244 0.90313 0.05057 0.05214 0.14944 1.17452 0.81356 0.74751 0.56827 0.91288 0.89679 0.66735 -0.02613 0.00115 -0.01114 1.17432 0.81389 0.71393 0.63053 0.86993 0.84317 0.90711 0.04062 0.01401 0.17794 1.17432 0.81379 0.71725 0.57787 0.85018 0.88138 0.85958 -0.00522 -0.01547 -0.09823 1.17430 0.81368 0.71418 0.63847 0.85531 0.87125 0.87342 -0.01327 -0.06667 -0.03975 1.17442 0.81388 0.73516 0.64173 0.90930 0.84065 0.80383 0.09250 0.12668 0.13787 1.17423 0.81405 0.71610 0.69992 0.86040 0.91520 0.91014 0.08560 0.19358 0.22176 1.17424 0.81414 0.71933 0.65386 0.86603 0.88206 0.92685 0.05446 0.14675 0.22440 1.17424 0.81414 0.72207 0.66892 0.85527 0.91209 0.91847 0.09082 0.18795 0.23669 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13099 0.86132 1.02058 0.92955 1.40459 1.39057 1.11350 0.50317 0.49491 0.38410 1.13233 0.85946 0.94027 0.92965 1.20812 1.12255 1.11162 0.42125 0.35763 0.38654 1.13254 0.85915 0.97453 0.87684 1.30695 1.05961 0.99529 0.44104 0.21711 0.37015 1.13255 0.85914 0.97655 0.86756 1.04266 1.35084 0.96701 0.24790 0.45733 0.33629 1.17427 0.81389 0.71666 0.64025 0.87307 0.85411 0.91090 0.05398 0.03345 0.18224 1.17469 0.81350 0.75062 0.62256 0.91065 0.89337 0.61105 -0.04649 -0.01716 0.00796 1.17432 0.81390 0.71513 0.62484 0.86411 0.84252 0.91525 0.02561 0.01921 0.16216 1.17435 0.81380 0.71559 0.59848 0.84518 0.87280 0.85957 -0.03814 -0.05188 -0.08371 1.17435 0.81369 0.71252 0.66550 0.84160 0.86881 0.86871 -0.00896 -0.05848 -0.03130 1.17445 0.81386 0.73263 0.67634 0.91519 0.84501 0.77583 0.07425 0.14314 0.05311 1.17427 0.81406 0.71753 0.70058 0.85321 0.90886 0.90996 0.06552 0.22834 0.27354 1.17427 0.81415 0.71998 0.65596 0.85657 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0.14851 1.17420 0.81425 0.72631 0.71628 0.88451 0.93798 0.91465 0.17590 0.23207 0.20108 0.51543 0.22496 0.51399 0.21335 0.51734 0.23863 0.51060 0.24923 0.50871 0.22545 0.51598 0.26960 0.51196 0.24879 0.51211 0.25120 0.50720 0.25810 0.50948 0.26932 0.51333 0.24472 0.51184 0.24503 0.51422 0.24539 0.51058 0.22633 0.51293 0.26838 0.50921 0.24625 0.51182 0.26113 0.51430 0.27705 0.50480 0.20208 0.51425 0.24219 0.50872 0.24428 0.50813 0.26313 0.51098 0.23729 0.48503 0.15723 0.50493 0.25459 0.50518 0.26124 0.50547 0.23522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 F O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233263 -0.469433 -0.233210 -0.237828 -0.252817 0.279258 -0.157045 0.293956 0.153563 -0.203819 -0.645850 -0.442508 -0.585541 0.596831 -0.652998 0.294770 -0.504730 -0.842767 -0.802456 -0.353084 -0.571878 -0.592514 0.088309 0.180936 -0.777226 0.259605 0.272661 0.244036 0.240169 0.265840 0.214419 0.239251 0.236694 0.234698 0.221206 0.241954 0.243127 0.240386 0.263090 0.218687 0.244543 0.227049 0.208651 0.293123 0.243561 0.247009 0.228734 0.251731 0.357739 0.240483 0.233585 0.259309 0.00000 -2.45050308e+00 -1.03494497e+00 -1.03536350e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2286 -2.6306 -2.6316 7.2554 -184.4830 -139.9866 -151.2116 13.8442 -13.5132 1.2452 -25.9226 18.5738 7.3488 13.8442 -13.5132 1.2452 -351.6916 -13.1109 2.9759 25.7134 -68.9315 -57.9391 -19.4491 -2.3573 -2.0516 11.7049 -11550.3047 -1752.5008 -901.8790 318.2920 -424.4684 2.7588 -47.0604 115.8133 -12.5451 -1953.8548 -1824.0647 -451.5835 -46.2374 83.9514 -4.1797 0 -1140.4719964 4.848E-9 1.672E-5 -19.2728127,13.8091725,5.4636402,10.2928032,-10.0467124,0.9258034 C01 [X(C21H27F1O3)] -2.4505031 -1.034945 -1.0353635 @ 0.000016866 0.000005855 0.000043978 0.000004956 -0.000014568 0.000021469 -0.000002961 -0.000026749 -0.000015185 -0.000046409 0.000009782 -0.000020788 0.000002883 -0.000005466 0.000015365 0.000022496 0.000001118 -0.000047915 0.000001941 -0.000011166 -0.000014749 -0.000040369 -0.000025419 -0.000024143 0.000000936 0.000015088 0.000006984 -0.000016462 0.000000507 0.000021403 -0.000013582 -0.000013577 0.000012673 0.000012046 -0.000021374 0.000001461 0.000003324 -0.000000594 -0.000005223 0.000016483 0.000002445 0.000013943 0.000012831 -0.000006628 -0.000026294 0.000038929 0.000017704 0.000038893 0.000007703 0.000004880 0.000005622 -0.000024830 -0.000019154 -0.000011995 -0.000012965 0.000031260 -0.000012711 -0.000012217 -0.000009722 -0.000023070 -0.000019908 0.000012748 0.000002376 -0.000022614 0.000003197 -0.000009859 0.000005417 -0.000010737 0.000010766 0.000053516 -0.000005501 -0.000016092 -0.000013173 -0.000008137 0.000082801 -0.000007447 -0.000004883 -0.000009057 0.000005419 -0.000017822 0.000010316 0.000017814 0.000012103 -0.000004112 0.000007096 -0.000000008 0.000000628 -0.000008625 -0.000004987 0.000003285 0.000005832 0.000010634 -0.000012197 -0.000001518 0.000008336 -0.000013514 0.000010562 0.000005129 -0.000005108 0.000000496 0.000005198 0.000007597 -0.000008888 0.000011393 -0.000008239 0.000000599 0.000011006 -0.000008533 0.000000371 -0.000008411 -0.000000373 -0.000007557 -0.000004377 -0.000001403 -0.000016608 0.000015662 0.000020937 0.000005714 0.000008999 0.000016917 0.000011505 0.000002426 0.000008781 -0.000013649 0.000010937 -0.000010762 0.000004698 0.000006337 0.000000712 0.000001721 -0.000003165 0.000004747 0.000014473 0.000003260 0.000011362 -0.000008714 0.000007806 -0.000006812 0.000003538 -0.000002074 -0.000007035 0.000002966 0.000014589 -0.000016412 -0.000016883 0.000021676 0.000000780 0.000012842 -0.000021331 -0.000023900 -0.000002606 0.000010808 -0.000011466 0.000012012 -0.000025033 0.000003152 319.2213031999998 AuxInfo=1/0/N:25,18,19,15,12,20,13,21,17,22,11,23,14,24,16,7,5,10,8,9,6,1,3,4,2/CRV:6.3,10.3,12.3,13.3,14.3,15.3,23.1,24.1/rA:52FOO1O1CCCCCCCCCC3CC3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s2s6;s8s10;s5;s7;s9;s12s14;s8;s9;s8;s9;s13s16;s17;s14;s3s16;s4s21s22;s23;s5;s7;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239405 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.2213031999998 0 1 AuxInfo=1/0/N:25,18,19,15,12,20,13,21,17,22,11,23,14,24,16,7,5,10,8,9,6,1,3,4,2/CRV:6.3,10.3,12.3,13.3,14.3,15.3,23.1,24.1/rA:52FOO1O1CCCCCCCCCC3CC3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s2s6;s8s10;s5;s7;s9;s12s14;s8;s9;s8;s9;s13s16;s17;s14;s3s16;s4s21s22;s23;s5;s7;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6417.inp" -scrdir="/scratch/" chk=000239405-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 000239405 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000420 0.000076 0.084842 0.014550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2403.4928450301 304 708 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H27FO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.2213031999998 AuxInfo=1/0/N:25,18,19,15,12,20,13,21,17,22,11,23,14,24,16,7,5,10,8,9,6,1,3,4,2/CRV:6.3,10.3,12.3,13.3,14.3,15.3,23.1,24.1/rA:52FOO1O1CCCCCCCCCC3CC3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s2s6;s8s10;s5;s7;s9;s12s14;s8;s9;s8;s9;s13s16;s17;s14;s3s16;s4s21s22;s23;s5;s7;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5558986 0.1263389 0.1159401 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= 20910 NPrTT= 105717 LenC2= 18341 LenP2D= 57898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.67D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 289 290 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1139.95863008684 -1140.12385975636 -0.165229669528 -1140.19180171764 -0.067941961280 -1137.09342429294 3.098377424706 -1137.39524527661 -0.301820983672 -1140.27069844410 -2.875453167487 -1140.45472341829 -0.184024974192 -1140.46972233820 -0.014998919911 -1140.47138057662 -0.001658238417 -1140.47167067804 -0.000290101425 -1140.47168683895 -0.000016160907 -1140.47170548105 -0.000018642096 -1140.47191747982 -0.000211998774 -1140.47192666215 -0.000009182328 -1140.47192317165 0.000003490500 -1140.47192725658 -0.000004084926 -1140.47192739700 -0.000000140420 -1140.47192740525 -0.000000008250 -1140.47192740563 -0.000000000389 -1140.47192740562 0.000000000016 -1140.47192740562 0.000000000003 -1140.47192741 21 1.134769143170e+03 -7.468568838241e+03 2.789834922635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.06D+02 1.35D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.21D+02 4.05D+00. 156 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 3.32D-01 5.10D-02. 156 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.44D-04 7.12D-04. 89 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.26D-08 9.23D-06. 5 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.28D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.35D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 720 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.361 -1.326 221.642 -9.924 1.802 168.593 444.476 0.470 454.837 -45.131 2.925 327.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11791.900S Mon Feb 5 01:46:27 2018 -24.24528 -18.77485 -18.75941 -18.73495 -9.99698 -9.99448 -9.97094 -9.96753 -9.93547 -9.93408 -9.93186 -9.92669 -9.92508 -9.92045 -9.91861 -9.91200 -9.91075 -9.90650 -9.90520 -9.90459 -9.89913 -9.89624 -9.89595 -9.88794 -9.88592 -1.06164 -0.95130 -0.94303 -0.92663 -0.80992 -0.78897 -0.74347 -0.72775 -0.70638 -0.69850 -0.68150 -0.66882 -0.65678 -0.63929 -0.62001 -0.60316 -0.58189 -0.56971 -0.54702 -0.54513 -0.52504 -0.50027 -0.49449 -0.47800 -0.45875 -0.44905 -0.44312 -0.43559 -0.43023 -0.42449 -0.41656 -0.41498 -0.40519 -0.40270 -0.39366 -0.39017 -0.37911 -0.37582 -0.37259 -0.36720 -0.36423 -0.36271 -0.35821 -0.35285 -0.34673 -0.34449 -0.33971 -0.33651 -0.32915 -0.32885 -0.32575 -0.32206 -0.31620 -0.31077 -0.30850 -0.30422 -0.29758 -0.29287 -0.29002 -0.28495 -0.27803 -0.26535 -0.25627 -0.23819 -0.23039 -0.22518 -0.20629 -0.18228 -0.10416 -0.08198 -0.00297 0.00544 0.02197 0.04349 0.06661 0.07159 0.07829 0.08111 0.09135 0.09529 0.09911 0.10106 0.10302 0.10778 0.11485 0.11658 0.12340 0.12499 0.12697 0.12901 0.13577 0.13829 0.13932 0.14347 0.14859 0.14928 0.15273 0.15976 0.16393 0.16566 0.16869 0.17477 0.17625 0.17752 0.17977 0.18253 0.18955 0.19624 0.19996 0.20996 0.21039 0.21525 0.21874 0.22344 0.22831 0.23284 0.23614 0.23925 0.24203 0.24542 0.25417 0.25998 0.26307 0.26987 0.27925 0.28396 0.28721 0.29606 0.29987 0.30694 0.31239 0.31342 0.31544 0.33035 0.33321 0.33671 0.34105 0.34734 0.35421 0.35941 0.36451 0.37159 0.38161 0.39034 0.39084 0.39356 0.40152 0.40398 0.41014 0.42421 0.42768 0.43296 0.43846 0.44716 0.45051 0.45559 0.45948 0.46292 0.47532 0.47637 0.49037 0.49086 0.50073 0.51142 0.51754 0.52657 0.53044 0.53933 0.54612 0.54960 0.56621 0.56944 0.57619 0.58180 0.58716 0.60886 0.61600 0.63192 0.64781 0.65246 0.65415 0.67451 0.67795 0.68928 0.70727 0.73531 0.74354 0.77397 0.78441 0.79104 0.79999 0.81266 0.82621 0.83486 0.84216 0.85445 0.86401 0.87516 0.88603 0.89552 0.90466 0.91727 0.92835 0.93967 0.95139 0.96364 0.96963 0.97685 0.99571 0.99830 1.01335 1.02376 1.03294 1.04209 1.05132 1.05503 1.06191 1.07470 1.08698 1.09387 1.09590 1.11024 1.12108 1.13909 1.14922 1.15833 1.16777 1.18144 1.19619 1.19672 1.20640 1.21509 1.21930 1.23285 1.24948 1.26645 1.27264 1.28044 1.29755 1.31494 1.33655 1.35051 1.36234 1.39300 1.41919 1.43696 1.45769 1.50127 1.55713 1.61872 1.67862 1.71281 1.80679 2.08981 22.35621 22.43151 22.51166 22.54898 22.57272 22.58610 22.60099 22.60655 22.62153 22.62360 22.63366 22.65369 22.67069 22.67590 22.68122 22.70206 22.71772 22.73895 22.75993 22.76405 22.79579 41.52854 41.54586 41.57295 53.07315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 F O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233279 -0.469483 -0.233215 -0.237826 -0.253354 0.279622 -0.157212 0.294025 0.153606 -0.203773 -0.645727 -0.442329 -0.585496 0.596797 -0.653069 0.294981 -0.504685 -0.842829 -0.802559 -0.353153 -0.571949 -0.592416 0.088246 0.180963 -0.777212 0.259774 0.272695 0.243987 0.240089 0.265793 0.214402 0.239222 0.236689 0.234694 0.221234 0.241955 0.243107 0.240377 0.263117 0.218701 0.244555 0.227050 0.208663 0.293154 0.243544 0.247006 0.228733 0.251679 0.357743 0.240471 0.233583 0.259309 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 F O O O C C C C C C C C C C C C C C C C C C C C C -0.233279 -0.111740 -0.233215 -0.237826 0.006421 0.279622 0.115483 0.294025 0.153606 0.040214 -0.139846 0.011296 -0.114112 0.596797 -0.189880 0.294981 -0.021201 -0.116455 -0.073693 -0.109609 -0.096210 -0.340736 0.088246 0.180963 -0.043850 0.00000 -2.42301768e+00 1.06499384e+00 1.06872694e+00 2.92361264e+02 -1.32554129e+00 2.21642205e+02 -9.92411691e+00 1.80194715e+00 1.68592608e+02 -16.0884 -9.2889 0.0003 0.0004 0.0005 8.4877 31.1967 54.1920 62.5964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0499 54.1701 62.5567 65.1661 93.6307 95.5058 124.3332 142.1487 158.3183 178.2260 186.9539 203.4064 210.0510 220.3525 227.3168 245.5981 249.3966 265.3610 277.2815 283.9871 296.5162 305.9386 309.1281 331.1588 348.7329 361.3577 368.7309 377.3681 411.3508 438.8941 448.7692 453.5195 471.9400 502.6344 507.0027 518.7473 525.1444 540.7212 577.4162 598.3114 601.8709 635.4933 656.6106 665.0822 671.4986 702.3239 755.7642 772.1528 800.6525 828.0968 829.5318 847.2789 852.6972 859.1352 884.0948 898.5191 915.1149 933.6298 942.2971 947.5797 954.4317 963.9018 975.9193 984.1135 1004.8202 1023.1859 1024.4524 1030.0363 1035.9815 1044.7914 1063.5141 1071.2578 1088.1122 1095.7170 1112.1698 1122.7971 1131.1161 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