Gaussian 09 GINC-KIMIK2025 CBGUSER 000134865 EM64L-G09RevD.01 11-Jul-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 284.22349999999983 0 1 AuxInfo=1/0/N:23,17,18,22,10,12,13,16,9,20,11,14,19,4,8,5,3,21,15,6,7,2,1/CRV:1.3,4.2,13.3,18.3,19.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCC3CCCC3CC3C2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s4;s7s9;s8s10;s5;s6;s1s7;s13s15;s6;s7;s8;s14;s2s19s20;s19;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12138.inp" -scrdir="/scratch/" chk=000134865.chk nprocshared=4 mem=7GB #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 000134865 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 20 22 23 23 15 21 4 6 9 24 5 10 25 7 13 26 8 14 17 11 15 18 12 19 27 11 28 29 12 30 31 32 33 34 35 16 36 37 20 38 39 16 40 41 42 43 44 45 46 47 21 22 21 48 49 23 50 51 1.2239 1.231 1.563 1.5765 1.5549 1.102 1.5314 1.531 1.0949 1.5421 1.5249 1.1042 1.5662 1.5527 1.5498 1.5247 1.518 1.5399 1.5419 1.5172 1.1021 1.5402 1.0945 1.0953 1.5259 1.0962 1.0976 1.0979 1.0969 1.0972 1.0968 1.5359 1.0944 1.0953 1.5241 1.0985 1.0958 1.5194 1.0938 1.092 1.0928 1.095 1.0946 1.0953 1.0968 1.0931 1.4954 1.3043 1.5109 1.0964 1.0956 1.2982 1.0836 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 9 3 3 3 5 5 10 4 4 4 7 7 13 3 3 3 8 8 14 5 5 5 11 11 15 6 6 6 12 12 19 3 3 3 11 11 28 4 4 4 12 12 30 7 7 7 9 9 32 8 8 8 10 10 34 5 5 5 16 16 36 6 6 6 20 20 38 1 1 7 13 13 13 15 15 40 6 6 6 42 42 43 7 7 7 45 45 46 8 8 21 14 14 14 21 21 48 2 2 19 22 22 50 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 23 23 23 6 9 24 9 24 24 5 10 25 10 25 25 7 13 26 13 26 26 8 14 17 14 17 17 11 15 18 15 18 18 12 19 27 19 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 16 36 37 36 37 37 20 38 39 38 39 39 7 16 16 15 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 22 22 21 48 49 48 49 49 19 20 20 50 51 51 112.0428 112.042 106.2224 114.4534 106.1787 105.1157 108.2938 110.8621 109.8557 111.663 108.8123 107.3286 111.7127 119.9602 106.5601 104.1618 108.5311 105.3704 108.2796 109.8998 111.0009 106.8527 111.6717 109.0437 107.7318 98.3026 115.9827 116.6105 111.3246 106.5598 111.7621 112.6795 107.2575 113.5152 105.8578 105.0908 113.8973 110.1828 109.9491 108.7284 107.3875 106.3893 112.1477 110.0989 109.9205 108.6817 109.1394 106.6918 111.0092 110.2325 110.7266 109.2413 109.6367 105.8569 111.7509 110.3131 110.7496 107.6179 109.7294 106.4967 102.7274 112.6474 111.6847 110.975 111.0979 107.7267 114.0835 109.1105 110.8734 108.4908 107.5814 106.3944 124.7354 123.8944 111.354 103.0187 111.0878 111.6147 108.8402 111.0733 110.9241 112.5778 111.2268 112.2838 107.4188 106.3913 106.5776 112.4351 110.1673 112.9062 106.2928 107.4169 107.2714 116.8846 125.0272 117.1501 114.32 108.5387 110.6507 108.099 107.6563 107.3289 121.0971 120.6228 118.1284 120.6058 120.5806 118.8136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A109 A110 19 19 22 22 23 23 30 30 -1 -2 179.9627 estimate D2E/DX2|estimate D2E/DX2 179.9941 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 6 6 6 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 7 7 7 26 26 26 3 3 3 14 14 14 17 17 17 3 3 3 8 8 8 17 17 17 3 3 3 8 8 8 14 14 14 5 5 5 15 15 15 18 18 18 5 5 11 11 18 18 5 5 5 11 11 11 15 15 15 6 6 6 19 19 19 27 27 27 6 6 12 12 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 1 1 1 7 7 7 8 8 22 22 8 8 21 21 14 14 48 48 49 49 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 21 21 21 21 23 23 23 23 21 21 21 21 21 21 5 10 25 5 10 25 5 10 25 8 14 17 8 14 17 8 14 17 11 28 29 11 28 29 11 28 29 7 13 26 7 13 26 7 13 26 12 30 31 12 30 31 12 30 31 11 15 18 11 15 18 11 15 18 16 36 37 16 36 37 16 36 37 12 19 27 12 19 27 12 19 27 20 38 39 20 38 39 20 38 39 42 43 44 42 43 44 42 43 44 9 32 33 9 32 33 9 32 33 1 16 1 16 1 16 45 46 47 45 46 47 45 46 47 10 34 35 10 34 35 10 34 35 21 22 21 22 21 22 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 15 40 41 15 40 41 15 40 41 21 48 49 21 48 49 21 48 49 13 40 41 13 40 41 2 20 2 20 50 51 50 51 2 19 2 19 2 19 178.2704 55.446 -63.0124 -51.5078 -174.3322 67.2094 62.7472 -60.0772 -178.5356 -55.542 -171.9193 67.3728 175.4888 59.1114 -61.5965 60.0078 -56.3695 -177.0775 48.4215 -74.0606 168.9881 177.3911 54.909 -62.0422 -66.5117 171.0062 54.0549 61.3025 -176.4553 -57.0766 -176.3608 -54.1186 65.2601 -58.0739 64.1683 -176.453 -54.4765 -175.6207 67.126 -175.3279 63.5278 -53.7255 65.502 -55.6423 -172.8956 -65.216 173.3237 60.2733 163.8747 42.4144 -70.6361 51.9804 -69.4799 177.4697 -170.1371 70.3989 -50.9971 -44.2743 -163.7382 74.8658 69.8868 -49.5771 -170.9731 55.9867 -174.7832 -59.6144 174.3208 -56.4491 58.7197 -66.5201 62.71 177.8789 175.6596 54.1578 -62.7026 58.3889 -63.1129 -179.9733 -62.4591 176.0391 59.1787 -52.9343 67.683 -172.9793 68.0011 -171.3816 -52.0439 -174.1467 -53.5294 65.8082 58.2194 -62.9638 -179.7603 167.4736 46.2903 -70.5061 -69.9931 168.8237 52.0272 155.279 -26.1405 40.6107 -140.8088 -84.3703 94.2102 59.8011 178.1597 -61.9356 -176.5597 -58.2011 61.7036 -48.4091 69.9495 -170.1458 -56.9236 -176.6044 65.7479 174.2863 54.6055 -63.0423 59.5298 -60.1511 -177.7988 44.8162 -146.6226 173.1361 -18.3027 -71.6516 96.9096 -51.9732 69.791 -174.6263 71.3037 -166.9321 -51.3494 -173.9646 -52.2004 63.3822 55.5707 176.8262 -67.6808 177.5274 -61.2172 54.2759 -66.4782 54.7773 170.2704 26.3134 -90.0715 145.5602 146.9346 30.5497 -93.8185 -93.2355 150.3795 26.0113 -46.7394 -167.4783 74.9979 75.1043 -45.6346 -163.1583 -170.1772 69.0839 -48.4399 178.9444 -63.0805 59.3226 0.3498 118.3248 -119.272 152.9309 -31.5194 -16.553 158.9967 -162.8048 17.1689 5.7336 -174.2927 -152.774 31.6543 -31.7915 152.6368 83.8591 -91.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16833 LenP2D= 53701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.81D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00227 0.00281 0.00448 0.00511 0.00538 0.00552 0.00597 0.00618 0.00697 0.00856 0.01277 0.01456 0.01638 0.01828 0.02078 0.02147 0.02502 0.02639 0.02816 0.03020 0.03119 0.03414 0.03589 0.03795 0.03891 0.03998 0.04021 0.04269 0.04356 0.04419 0.04597 0.04676 0.04700 0.04785 0.04850 0.04875 0.04916 0.05010 0.05068 0.05189 0.05257 0.05282 0.05297 0.05384 0.05511 0.05579 0.05597 0.05605 0.05654 0.05704 0.05896 0.06045 0.06751 0.06790 0.07220 0.07600 0.07732 0.07904 0.07969 0.08242 0.08341 0.08457 0.08481 0.08551 0.08803 0.09934 0.10562 0.10814 0.11213 0.11847 0.12600 0.12974 0.13492 0.14162 0.14538 0.15814 0.15936 0.16001 0.16004 0.16009 0.16026 0.16113 0.16181 0.16474 0.17180 0.18304 0.18437 0.19630 0.21035 0.21448 0.22216 0.22484 0.23807 0.24782 0.25046 0.25107 0.26529 0.26743 0.27228 0.27603 0.27642 0.27807 0.28038 0.28201 0.28434 0.28867 0.28954 0.29094 0.29145 0.29699 0.30040 0.30204 0.30802 0.32291 0.33038 0.33330 0.33412 0.33667 0.33871 0.33922 0.33974 0.33992 0.34031 0.34040 0.34065 0.34086 0.34125 0.34182 0.34197 0.34217 0.34222 0.34247 0.34264 0.34280 0.34297 0.34312 0.34363 0.34478 0.34486 0.34577 0.35561 0.35624 0.64691 0.71200 0.86438 0.92698 RFO step: Lambda=-4.06140304D-07. 1 2 3 0.00099571 0.00000113 0.00000000 0.00000148 0.00000129 0.00000129 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.37011 2.38698 2.96450 2.98167 2.94587 2.11065 2.91314 2.92109 2.09816 2.94440 2.93462 2.10976 2.97461 2.94650 2.93441 2.91307 2.91166 2.95394 2.91699 2.90897 2.10915 2.93553 2.09192 2.08947 2.91303 2.09223 2.10057 2.09524 2.09028 2.09094 2.09419 2.94256 2.08530 2.09065 2.91787 2.09685 2.08902 2.92413 2.09274 2.08796 2.08603 2.08855 2.08749 2.08762 2.08780 2.08439 2.85843 2.53088 2.89086 2.08791 2.09789 2.50300 2.07427 2.07415 1.96547 1.95186 1.84344 1.97859 1.84946 1.86343 1.88702 1.93863 1.90368 1.95318 1.89763 1.88292 1.96912 2.10975 1.85153 1.81774 1.84689 1.85059 1.88056 1.91026 1.95000 1.85581 1.94348 1.92085 1.90410 1.76491 1.98754 2.04196 1.93517 1.82665 1.97097 1.95892 1.83555 1.97489 1.86052 1.84993 1.98613 1.91200 1.91550 1.90750 1.88443 1.85347 1.95679 1.91630 1.90169 1.91781 1.90720 1.86150 1.92278 1.90486 1.93590 1.91294 1.92345 1.86286 1.93219 1.91253 1.91628 1.92093 1.92549 1.85490 1.79100 1.96540 1.93930 1.95706 1.94002 1.87225 1.98348 1.89183 1.92621 1.90855 1.88605 1.86407 2.20645 2.18773 1.88898 1.84623 1.94760 2.00170 1.88075 1.92781 1.85742 1.95634 1.93774 1.94509 1.87813 1.86613 1.87643 1.96177 1.90487 1.94869 1.88077 1.87833 1.88676 2.07740 2.14687 2.05793 2.01580 1.94660 1.91165 1.88275 1.84719 1.85030 2.13985 2.10711 2.03513 2.11898 2.12603 2.03793 3.16570 3.11318 3.10626 0.95688 -1.11622 -0.92497 -3.07435 1.13573 1.09554 -1.05384 -3.12694 -0.95389 -2.96488 1.18627 3.09126 1.08027 -1.05176 1.05320 -0.95779 -3.08983 0.91012 -1.23082 3.02378 -3.12803 1.01422 -1.01437 -1.09818 3.04407 1.01548 1.03340 -3.08381 -0.98094 -3.10926 -0.94328 1.15958 -1.03117 1.13481 -3.04552 -0.94485 -3.08185 1.16852 -3.05573 1.09046 -0.94235 1.14070 -0.99630 -3.02911 -1.08030 3.04057 1.09175 2.88387 0.72155 -1.22727 0.93682 -1.22549 3.10887 -2.93876 1.23681 -0.86404 -0.70326 -2.81087 1.37146 1.24111 -0.86651 -2.96736 0.98400 -3.04145 -1.03802 3.03065 -0.99481 1.00862 -1.16016 1.09757 3.10100 3.08392 0.95828 -1.07747 1.05715 -1.06849 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0.00003 0.00001 -0.00017 -0.00007 -0.00013 0.00016 0.00014 0.00010 -0.00007 0.00029 -0.00018 0.00015 -0.00001 -0.00013 0.00103 0.00188 0.00017 0.00026 0.00022 -0.00033 -0.00024 -0.00027 -0.00003 0.00006 0.00002 -0.00011 -0.00008 -0.00001 0.00028 0.00030 0.00038 0.00018 0.00021 0.00028 0.00028 0.00043 0.00046 -0.00013 0.00002 0.00005 -0.00007 0.00009 0.00011 0.00013 0.00019 0.00011 0.00008 0.00014 0.00005 0.00004 0.00010 0.00001 -0.00018 -0.00020 -0.00024 -0.00008 -0.00010 -0.00014 -0.00007 -0.00009 -0.00013 0.00004 -0.00001 0.00009 0.00006 0.00001 0.00011 0.00005 0.00000 0.00010 0.00029 0.00036 0.00037 0.00028 0.00035 0.00036 0.00035 0.00042 0.00043 -0.00001 0.00014 -0.00002 -0.00019 -0.00003 -0.00020 0.00008 0.00024 0.00007 -0.00007 0.00005 0.00004 -0.00002 0.00010 0.00009 -0.00031 -0.00019 -0.00020 0.00078 0.00067 0.00076 0.00079 0.00069 0.00077 0.00103 0.00092 0.00101 -0.00002 0.00001 0.00000 -0.00010 -0.00006 -0.00007 -0.00006 -0.00003 -0.00004 -0.00249 -0.00033 -0.00245 -0.00029 -0.00252 -0.00037 0.00036 0.00032 0.00040 0.00038 0.00034 0.00042 0.00049 0.00045 0.00053 0.00019 0.00020 0.00013 0.00014 0.00015 0.00009 0.00016 0.00017 0.00011 0.00069 -0.00108 0.00085 -0.00093 0.00086 -0.00092 -0.00011 -0.00016 -0.00018 -0.00029 -0.00034 -0.00037 -0.00016 -0.00022 -0.00024 -0.00010 -0.00008 -0.00007 -0.00010 -0.00007 -0.00006 -0.00009 -0.00007 -0.00005 -0.00052 -0.00098 -0.00097 -0.00057 -0.00103 -0.00102 -0.00054 -0.00100 -0.00099 -0.00049 -0.00052 -0.00052 -0.00061 -0.00064 -0.00064 -0.00059 -0.00062 -0.00062 0.00268 0.00311 0.00306 0.00055 0.00098 0.00093 -0.00233 -0.00127 -0.00064 0.00042 0.00092 0.00112 -0.00191 -0.00171 0.00214 0.00112 0.00206 0.00104 0.00231 0.00128 2.37011 2.38700 2.96448 2.98139 2.94576 2.11070 2.91308 2.92105 2.09821 2.94440 2.93463 2.10976 2.97463 2.94647 2.93439 2.91311 2.91163 2.95395 2.91701 2.90893 2.10918 2.93554 2.09194 2.08949 2.91302 2.09224 2.10056 2.09522 2.09028 2.09096 2.09416 2.94252 2.08530 2.09065 2.91788 2.09687 2.08905 2.92424 2.09269 2.08802 2.08603 2.08857 2.08751 2.08761 2.08780 2.08439 2.85851 2.53099 2.89095 2.08790 2.09787 2.50325 2.07435 2.07417 1.96536 1.95182 1.84368 1.97832 1.84956 1.86357 1.88695 1.93864 1.90378 1.95313 1.89766 1.88289 1.96908 2.10969 1.85154 1.81784 1.84693 1.85055 1.88057 1.91008 1.94984 1.85586 1.94364 1.92098 1.90409 1.76482 1.98756 2.04206 1.93521 1.82660 1.97107 1.95881 1.83549 1.97500 1.86052 1.84987 1.98601 1.91193 1.91548 1.90749 1.88464 1.85348 1.95677 1.91631 1.90171 1.91783 1.90715 1.86152 1.92280 1.90481 1.93596 1.91292 1.92342 1.86286 1.93212 1.91259 1.91630 1.92094 1.92547 1.85492 1.79107 1.96535 1.93926 1.95699 1.94007 1.87229 1.98346 1.89178 1.92625 1.90849 1.88611 1.86408 2.20647 2.18768 1.88902 1.84622 1.94786 2.00152 1.88103 1.92755 1.85737 1.95629 1.93768 1.94510 1.87811 1.86617 1.87653 1.96172 1.90490 1.94871 1.88075 1.87832 1.88680 2.07729 2.14689 2.05795 2.01564 1.94653 1.91152 1.88291 1.84733 1.85040 2.13978 2.10740 2.03495 2.11913 2.12602 2.03779 3.16673 3.11506 3.10643 0.95715 -1.11599 -0.92530 -3.07459 1.13546 1.09550 -1.05378 -3.12692 -0.95400 -2.96496 1.18626 3.09154 1.08058 -1.05139 1.05338 -0.95758 -3.08955 0.91040 -1.23038 3.02424 -3.12816 1.01424 -1.01433 -1.09824 3.04416 1.01559 1.03353 -3.08361 -0.98084 -3.10919 -0.94315 1.15963 -1.03114 1.13490 -3.04551 -0.94504 -3.08205 1.16828 -3.05581 1.09037 -0.94248 1.14063 -0.99639 -3.02924 -1.08026 3.04056 1.09184 2.88393 0.72156 -1.22715 0.93687 -1.22549 3.10898 -2.93847 1.23716 -0.86367 -0.70297 -2.81052 1.37183 1.24146 -0.86609 -2.96693 0.98399 -3.04131 -1.03805 3.03046 -0.99484 1.00842 -1.16008 1.09780 3.10107 3.08385 0.95834 -1.07743 1.05713 -1.06839 -3.10416 -1.05017 3.10750 1.07173 -0.83297 1.26799 -2.92381 1.27085 -2.91138 -0.81999 -2.95866 -0.85770 1.23368 0.98007 -1.12101 3.11456 2.96829 0.86721 -1.18040 -1.22245 2.95965 0.91204 2.67904 -0.46748 0.61405 -2.53247 -1.53519 1.60147 0.98488 3.07036 -1.12794 3.14018 -1.05752 1.02736 -0.92617 1.15931 -3.03899 -1.00526 -3.12720 1.12485 3.02837 0.90643 -1.12471 1.00180 -1.12014 3.13190 0.73945 -2.45260 2.99529 -0.19676 -1.25502 1.83611 -0.93141 1.16477 -3.07329 1.21181 -2.97519 -0.93006 -3.06237 -0.96619 1.07894 0.96702 3.08403 -1.15770 3.10317 -1.06300 0.97845 -1.14317 0.97385 3.01530 0.40043 -1.64064 2.52894 2.51372 0.47266 -1.64095 -1.67381 2.56831 0.45470 -0.82090 -2.97854 1.26190 1.29530 -0.86234 -2.90508 -2.96501 1.16054 -0.88221 -3.10161 -1.01598 1.00626 0.04485 2.13048 -2.13046 2.72985 -0.46063 -0.36386 2.72884 -1.56026 1.62170 1.54527 -1.55596 -2.70497 0.48454 -0.51426 2.67526 1.46044 -1.63323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000024 0.007395 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.183381e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 20 22 23 23 15 21 4 6 9 24 5 10 25 7 13 26 8 14 17 11 15 18 12 19 27 11 28 29 12 30 31 32 33 34 35 16 36 37 20 38 39 16 40 41 42 43 44 45 46 47 21 22 21 48 49 23 50 51 1.2542 1.2631 1.5687 1.5778 1.5589 1.1169 1.5416 1.5458 1.1103 1.5581 1.5529 1.1164 1.5741 1.5592 1.5528 1.5415 1.5408 1.5632 1.5436 1.5394 1.1161 1.5534 1.107 1.1057 1.5415 1.1072 1.1116 1.1088 1.1061 1.1065 1.1082 1.5571 1.1035 1.1063 1.5441 1.1096 1.1055 1.5474 1.1074 1.1049 1.1039 1.1052 1.1047 1.1047 1.1048 1.103 1.5126 1.3393 1.5298 1.1049 1.1102 1.3245 1.0977 1.0976 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-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 4 4 4 6 6 9 3 3 3 5 5 10 4 4 4 7 7 13 3 3 3 8 8 14 5 5 5 11 11 15 6 6 6 12 12 19 3 3 3 11 11 28 4 4 4 12 12 30 7 7 7 9 9 32 8 8 8 10 10 34 5 5 5 16 16 36 6 6 6 20 20 38 1 1 7 13 13 13 15 15 40 6 6 6 42 42 43 7 7 7 45 45 46 8 8 21 14 14 14 21 21 48 2 2 19 22 22 50 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 23 23 23 6 9 24 9 24 24 5 10 25 10 25 25 7 13 26 13 26 26 8 14 17 14 17 17 11 15 18 15 18 18 12 19 27 19 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 16 36 37 36 37 37 20 38 39 38 39 39 7 16 16 15 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 22 22 21 48 49 48 49 49 19 20 20 50 51 51 112.6132 111.8333 105.6216 113.3648 105.9663 106.7665 108.1181 111.0754 109.0729 111.9088 108.7263 107.8831 112.8224 120.8797 106.0846 104.1488 105.8192 106.0312 107.7483 109.4496 111.727 106.3302 111.3532 110.0565 109.0971 101.1221 113.8775 116.9958 110.8771 104.6594 112.9283 112.2377 105.1695 113.1529 106.5998 105.9934 113.797 109.5495 109.7499 109.2915 107.9697 106.1958 112.1161 109.796 108.9587 109.8822 109.2745 106.6561 110.167 109.1402 110.9187 109.6035 110.2055 106.7339 110.7065 109.58 109.7946 110.0613 110.3223 106.2779 102.6166 112.609 111.1137 112.1315 111.1548 107.2722 113.6447 108.3939 110.3634 109.352 108.0626 106.8031 126.4204 125.3478 108.2305 105.7814 111.5895 114.689 107.7592 110.4551 106.4226 112.0898 111.0243 111.4452 107.6092 106.9215 107.5118 112.4013 109.1409 111.6515 107.76 107.6205 108.1036 119.0265 123.0063 117.9109 115.4971 111.5319 109.5292 107.8734 105.8364 106.0145 122.6044 120.7284 116.6046 121.4088 121.8126 116.7646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A109 19 22 23 30 -1 181.3815 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 6 6 6 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 7 7 7 26 26 26 3 3 3 14 14 14 17 17 17 3 3 3 8 8 8 17 17 17 3 3 3 8 8 8 14 14 14 5 5 5 15 15 15 18 18 18 5 5 11 11 18 18 5 5 5 11 11 11 15 15 15 6 6 6 19 19 19 27 27 27 6 6 12 12 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 1 1 1 7 7 7 8 8 22 22 8 8 21 21 14 14 48 48 49 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 21 21 21 21 23 23 23 23 21 21 21 21 21 5 10 25 5 10 25 5 10 25 8 14 17 8 14 17 8 14 17 11 28 29 11 28 29 11 28 29 7 13 26 7 13 26 7 13 26 12 30 31 12 30 31 12 30 31 11 15 18 11 15 18 11 15 18 16 36 37 16 36 37 16 36 37 12 19 27 12 19 27 12 19 27 20 38 39 20 38 39 20 38 39 42 43 44 42 43 44 42 43 44 9 32 33 9 32 33 9 32 33 1 16 1 16 1 16 45 46 47 45 46 47 45 46 47 10 34 35 10 34 35 10 34 35 21 22 21 22 21 22 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 15 40 41 15 40 41 15 40 41 21 48 49 21 48 49 21 48 49 13 40 41 13 40 41 2 20 2 20 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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|-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 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 0 284.22349999999983 AuxInfo=1/0/N:23,17,18,22,10,12,13,16,9,20,11,14,19,4,8,5,3,21,15,6,7,2,1/CRV:1.3,4.2,13.3,18.3,19.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCC3CCCC3CC3C2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s4;s7s9;s8s10;s5;s6;s1s7;s13s15;s6;s7;s8;s14;s2s19s20;s19;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6436819 0.1414891 0.1248949 -9.92250 -9.92213 -9.91202 -9.90690 -9.90638 -9.90269 -9.90188 -9.90137 -9.90046 -9.89843 -9.89781 -9.89740 -9.89672 -9.89455 -9.89422 -9.89402 -9.89322 -9.88380 -0.96834 -0.95759 -0.80652 -0.78918 -0.75192 -0.73371 -0.72727 -0.69777 -0.68591 -0.67013 -0.65785 -0.62780 -0.62104 -0.60004 -0.59058 -0.56916 -0.54816 -0.53524 -0.50980 -0.50418 -0.48668 -0.46518 -0.44883 -0.44453 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-0.07706 0.03846 0.18387 -0.12258 0.21379 -0.01554 0.10032 -0.18634 -0.14607 -0.03438 -0.09641 0.08896 0.00786 0.01557 0.04828 -0.03258 0.12124 -0.19467 -0.12131 0.06136 0.05366 -0.17757 -0.18935 -0.07195 -0.17283 0.24856 -0.14055 0.31550 0.73268 -0.00544 0.39620 -0.90750 -0.42211 0.04517 -0.32562 0.07220 -0.06286 -0.14758 0.09981 -0.06901 -0.09123 0.04940 0.00441 0.03929 0.01432 0.01467 -0.02506 -0.05984 -0.00578 -0.10614 -0.00623 0.01490 -0.00436 -0.00249 0.00099 0.00166 0.00052 -0.00053 0.00004 -0.00209 0.00068 0.00189 -0.00031 0.00320 0.00018 -0.00070 -0.00043 -0.00084 0.00086 0.00026 0.00125 0.00412 0.00035 -0.00416 -0.00001 -0.00053 0.00127 0.00010 -0.00022 0.00022 -0.00089 0.00016 -0.00008 0.00091 -0.00005 0.00007 0.00026 0.00150 0.00008 0.00076 0.00001 0.00032 0.00007 0.00042 -0.00001 0.00000 -0.00028 -0.00024 0.00043 -0.00309 -0.00292 0.00224 -0.00112 0.00513 0.01494 0.00686 0.01998 0.01341 -0.00406 -0.01063 0.00539 -0.02621 0.00681 -0.00344 0.01692 0.01167 0.01108 -0.02352 -0.00503 -0.08129 0.00480 -0.00269 -0.05031 -0.00906 0.02903 0.00685 0.06096 -0.02097 -0.00927 0.02396 -0.04408 0.00467 -0.00002 -0.00655 -0.01127 0.01714 0.01165 -0.00086 -0.00516 0.00825 -0.00666 0.00487 -0.02188 0.02369 0.00623 0.00514 -0.00178 -0.00749 0.00520 -0.00110 -0.00264 -0.00511 -0.00212 -0.00439 0.02165 -0.00453 0.01202 0.00150 -0.10530 -0.22959 -0.00079 -0.04854 -0.05991 0.05097 -0.00332 0.02441 -0.10374 -0.36684 -0.17102 -0.50454 0.09684 0.10467 0.18833 0.03705 0.08220 -0.02627 -0.14921 -0.09184 0.09343 0.02011 0.10355 0.09529 -0.13898 -0.12834 0.13648 -0.03172 -0.22663 -0.04610 0.00852 0.18085 0.62686 -0.20042 -0.45355 -0.16905 0.32026 0.92181 -0.38647 -0.07672 0.08038 -0.58950 -0.17989 -0.13317 0.44816 -0.03331 -0.08125 0.51049 0.33556 0.35832 -0.19750 -0.14745 0.85200 -0.14653 -0.37613 -0.27941 0.50189 -0.38935 -0.23537 -0.70539 0.15564 -0.49347 -0.48375 -0.18467 0.26950 -0.04173 0.45314 0.39089 0.40838 -0.04452 -0.28642 -0.48152 0.40286 0.15476 -0.40029 0.34589 0.76748 0.56440 0.40058 -0.50634 0.48384 -0.10402 0.15563 0.10172 -0.87350 -0.65963 0.35288 -0.41637 0.67040 0.96510 -0.15055 -0.13865 -0.25723 -0.30902 -0.08759 -0.40875 -0.36656 0.09797 0.80403 0.35786 -0.29661 0.08661 -0.54773 0.96581 0.54338 -0.53073 0.19868 -0.22634 -0.27490 -0.61275 -0.21281 0.56775 -0.51547 0.64454 -0.84010 -0.67846 -0.12194 0.39945 -0.02374 0.03140 -0.19951 -0.58980 0.51275 -0.11264 -0.62105 -0.40794 0.02223 -0.09090 0.15959 -0.35224 -0.01072 0.80018 -0.13801 0.04463 -0.17576 0.25283 0.10055 0.15862 -0.14263 -0.18572 -0.23483 -0.13427 -0.13841 0.21660 -0.16213 0.23967 0.19603 -0.00603 -0.15362 0.28707 0.34249 0.09587 0.41047 -0.37563 0.30266 -0.52091 -1.50252 -0.25474 -0.51659 2.66703 1.96722 -0.52683 0.84169 -0.05272 0.32598 0.29405 -0.14056 0.23381 0.24903 -0.01979 -0.12007 0.04000 -0.19312 -0.00845 0.62990 0.27676 -0.09026 0.65531 0.04683 -0.06092 0.01188 0.00236 -0.02282 -0.02502 -0.02194 0.01380 -0.00160 0.02119 -0.00068 -0.02591 0.01281 -0.05203 0.01303 0.00030 -0.00546 0.02811 -0.01043 -0.00334 -0.00616 -0.06721 -0.00295 0.04455 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.1426 -2.5547 1.4417 3.1481 -188.0201 -130.5977 -136.9120 -3.5432 -1.0248 1.2554 -36.1768 21.2456 14.9313 -3.5432 -1.0248 1.2554 -28.7711 -4.6117 -20.0541 -23.4060 -113.0652 60.0974 12.7166 3.6250 1.4433 6.9335 -10914.4229 -1860.3113 -627.3027 0.8730 -33.0741 46.1640 -23.9790 -2.2253 -2.5910 -1730.3062 -1614.1271 -425.0651 44.4959 -17.4625 -26.2076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,17,18,22,10,12,13,16,9,20,11,14,19,4,8,5,3,21,15,6,7,2,1/CRV:1.3,4.2,13.3,18.3,19.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCC3CCCC3CC3C2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s4;s7s9;s8s10;s5;s6;s1s7;s13s15;s6;s7;s8;s14;s2s19s20;s19;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6304494 0.1387303 0.1225759 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= 273 273 273 273 273 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16770 LenP2D= 53408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.29D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.479856006485 -965.612422709920 -0.132566703436 -965.024295511606 0.588127198315 -965.061463872697 -0.037168361092 -965.981833158500 -0.920369285803 -965.926302410422 0.055530748078 -965.885125534767 0.041176875655 -966.040406529668 -0.155280994901 -966.043025678986 -0.002619149318 -966.043430013129 -0.000404334143 -966.043512447398 -0.000082434269 -966.043518261472 -0.000005814074 -966.044153340027 -0.000635078554 -966.044150952684 0.000002387343 -966.044153690992 -0.000002738308 -966.044154330107 -0.000000639115 -966.044154440752 -0.000000110645 -966.044154449811 -0.000000009059 -966.044154450278 -0.000000000467 -966.044154450367 -0.000000000089 -966.044154450407 -0.000000000040 -966.044154450378 0.000000000029 -966.044154450 22 9.624048069340e+02 -6.329661961729e+03 2.359787382292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49532338e-01 -1.00511440e+00 5.67198049e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038041514 0.031703066 -0.010000256 -0.054644563 0.003050711 -0.016603399 -0.000691465 -0.001174014 0.003610016 -0.000912433 0.000913190 -0.008791614 -0.014564874 -0.003149248 0.011857589 -0.003029507 0.006079023 0.004507241 -0.005711078 -0.003911366 -0.010670307 0.012299564 -0.010604192 -0.018762128 -0.002842450 -0.003238654 0.001575285 -0.000963980 0.001404492 0.001995406 0.001960918 0.006153518 -0.000545926 -0.004227808 -0.001206306 -0.001411360 -0.002854408 -0.013258571 -0.003518433 0.006707939 -0.000476556 0.001850948 -0.006443435 -0.006710309 0.007036839 -0.010766263 -0.003669827 0.008610713 -0.001227594 -0.000600662 -0.001804275 0.001505250 -0.002154737 0.004147771 0.019395079 0.049859777 -0.000967034 0.006096323 0.000971904 -0.011267896 0.035157721 0.001971989 0.041250671 0.001952510 -0.014579312 -0.002252090 -0.019313610 -0.026022758 0.006590953 -0.001162063 -0.002736109 -0.008912882 0.000532453 0.001168855 0.009122974 0.000351601 0.005260379 -0.006151370 0.009637907 0.002445622 -0.008905588 -0.001341930 0.001186341 0.007897097 -0.003886774 0.005175395 -0.002527880 0.003990816 -0.005748123 0.002090451 0.001309215 0.000438049 -0.008398043 0.001278305 -0.001759435 -0.006896845 0.003044862 0.005313955 0.002379042 -0.006727634 -0.004028572 -0.002444660 -0.001917520 0.000898658 0.007381953 -0.003600680 -0.005743261 -0.001395054 -0.000655230 -0.002315197 0.006443496 0.002263772 -0.001755799 -0.007001138 0.005397477 0.004407827 0.002365483 0.005387420 -0.002342361 -0.005782361 0.010053764 -0.001651877 -0.001763787 0.004191883 -0.005396774 0.002845038 0.003305857 0.005787376 0.000793389 -0.006725940 -0.001186926 -0.000285910 0.001744485 -0.006432706 0.002389165 0.003336424 0.004980055 -0.001058895 -0.006515418 0.000470659 0.002038480 -0.005218973 0.004551374 -0.001511576 -0.002301580 0.000572512 0.007243813 -0.009657631 -0.008389018 -0.022518664 -0.001038217 -0.004522055 0.026125557 0.054644563 0.010887807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.131585600133 -966.131601236880 -0.000015636747 -966.131600770470 0.000000466411 -966.131601353744 -0.000000583275 -966.131601386016 -0.000000032272 -966.131601391352 -0.000000005336 -966.131601392175 -0.000000000822 -966.131601392179 -0.000000000005 -966.131601392205 -0.000000000026 -966.131601392 9 9.610405586782e+02 -6.288127784225e+03 2.339901039763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756831 -18.747831 -9.988276 -9.984813 -9.936585 -9.928194 -9.923174 -9.919284 -9.917907 -9.916749 -9.908715 -9.908264 -9.908091 -9.906250 -9.906115 -9.904656 -9.903419 -9.897779 -9.897359 -9.897151 -9.897128 -9.897105 -9.889620 -0.951785 -0.943826 -0.798636 -0.781114 -0.740198 -0.727766 -0.717670 -0.689662 -0.682774 -0.663544 -0.651621 -0.624534 -0.618317 -0.597907 -0.587353 -0.564403 -0.545565 -0.531756 -0.507412 -0.499310 -0.483261 -0.460663 -0.445888 -0.437293 -0.430829 -0.423488 -0.421515 -0.414953 -0.406920 -0.403974 -0.397108 -0.393612 -0.390478 -0.383991 -0.374761 -0.366087 -0.365078 -0.358222 -0.352630 -0.347312 -0.342405 -0.340476 -0.336127 -0.334217 -0.324015 -0.318729 -0.314092 -0.309499 -0.306452 -0.304230 -0.298505 -0.295067 -0.287818 -0.283499 -0.279200 -0.274850 -0.259835 -0.248648 -0.242770 -0.229809 -0.194875 -0.193744 -0.086492 -0.064911 -0.031771 0.008668 0.061783 0.063592 0.070023 0.074727 0.085485 0.087214 0.093442 0.094939 0.098915 0.105228 0.110289 0.114838 0.118965 0.120398 0.122516 0.126183 0.131084 0.136164 0.142172 0.147002 0.150414 0.154637 0.155591 0.159918 0.161540 0.162092 0.166142 0.171391 0.179155 0.179408 0.181919 0.184640 0.188013 0.194098 0.198376 0.201527 0.204339 0.214057 0.215325 0.221479 0.224506 0.229897 0.231025 0.235438 0.237222 0.240126 0.247065 0.250313 0.261577 0.272113 0.275480 0.279907 0.283170 0.288165 0.292494 0.300154 0.305324 0.312404 0.317456 0.320042 0.327761 0.329870 0.339260 0.342519 0.351215 0.355630 0.360175 0.362406 0.369779 0.374105 0.378046 0.382794 0.392977 0.398688 0.408773 0.413254 0.423001 0.423696 0.431863 0.442396 0.445255 0.448228 0.453745 0.464492 0.468961 0.479994 0.485746 0.492644 0.499946 0.503343 0.508363 0.512665 0.521526 0.527536 0.539018 0.544893 0.550609 0.558678 0.569264 0.578397 0.583785 0.596025 0.602418 0.625785 0.633098 0.643457 0.652373 0.679974 0.695766 0.718860 0.739015 0.743109 0.771786 0.818111 0.825419 0.832943 0.839821 0.853035 0.858218 0.863747 0.864756 0.877699 0.885489 0.896621 0.900879 0.922210 0.924973 0.942869 0.954709 0.960583 0.967786 0.975308 0.985368 0.999870 1.010437 1.031986 1.034124 1.051974 1.063142 1.075659 1.086561 1.089674 1.100498 1.103929 1.125991 1.131973 1.137273 1.144753 1.160236 1.164158 1.170319 1.178250 1.193279 1.196658 1.208888 1.217059 1.236478 1.246952 1.262359 1.273211 1.276632 1.303091 1.328290 1.376382 1.386513 1.451002 1.454611 1.465729 1.500397 1.554520 1.634730 1.651452 1.695113 1.711024 22.352507 22.450363 22.526389 22.545288 22.577755 22.588928 22.595653 22.618909 22.631600 22.648497 22.659436 22.665347 22.672356 22.686129 22.692961 22.703476 22.726138 22.742811 22.758539 22.763101 22.778660 41.552375 41.557072 29.116716 29.116879 15.956074 15.955195 15.951190 15.953533 15.959231 15.956857 15.956722 15.955600 15.957893 15.956528 15.955954 15.955291 15.956841 15.957235 15.956570 15.956906 15.957096 15.956274 15.956399 15.956416 15.955448 2.654932 2.622709 1.302625 1.378196 1.536316 1.374316 1.409035 1.496330 1.488434 1.517919 1.479622 1.362794 1.450836 1.488409 1.471431 1.356063 1.431738 1.383895 1.487157 1.157812 1.311749 1.302312 1.280168 0.949929 1.185048 1.050419 1.109817 1.131564 1.404588 1.025553 1.091278 1.344244 1.353049 1.295296 1.106846 1.207271 1.497447 1.335349 1.142907 1.403219 1.448738 1.370732 1.246836 1.311336 1.273335 1.478123 1.311789 1.424465 1.439189 1.249209 1.369767 1.474365 1.367413 1.234636 1.380455 1.216062 1.485423 1.485296 1.345780 1.398871 2.280949 2.236044 1.781456 2.010503 1.494492 1.702635 1.059822 1.077915 1.187519 1.158154 1.146710 1.069909 1.096048 1.159054 1.048713 1.108241 1.197364 1.114833 1.240484 1.098779 1.108071 1.362162 1.182429 1.132590 1.242600 1.425574 1.291890 1.207883 1.265455 1.235984 1.253840 1.242299 1.188659 1.352080 1.136936 1.289853 1.328517 1.346295 1.351508 1.372691 1.509015 1.389328 1.297782 1.401032 1.306761 1.615381 1.370223 1.480411 1.527748 1.412052 1.508659 1.578515 1.669613 1.534531 1.729739 1.563677 1.505965 1.567112 1.503236 1.552758 1.596289 1.457963 1.791295 1.879153 1.786745 1.611399 1.788584 1.816567 1.674941 1.880353 1.850803 2.027877 1.858612 1.968235 2.229870 1.746846 2.025980 1.950420 1.844625 2.514071 2.607262 2.131126 1.949699 2.015744 2.191547 2.070223 1.872156 2.357139 2.095279 1.998999 1.764774 1.969378 2.068998 2.126469 2.077580 2.338283 2.123617 2.422867 2.326044 2.110769 2.050410 2.031026 2.312164 2.108140 1.955285 2.042026 2.126904 2.120570 2.089826 2.163151 2.018830 2.053413 2.058492 2.171090 2.122684 2.170578 2.068166 2.078675 2.534490 2.297109 2.293563 2.347617 3.224167 2.598591 2.791903 2.578940 2.796838 2.906443 2.768881 2.902869 2.778968 2.840024 2.607567 2.873465 2.918685 2.958261 2.892206 2.852820 3.027786 3.067620 3.066272 2.960857 2.822259 3.026670 2.997634 2.870332 2.781975 2.932467 2.756590 2.680422 2.769327 2.850496 2.708934 2.795076 2.792710 2.771038 2.841655 2.817870 2.750759 2.735312 2.828209 2.744597 2.747530 2.752761 2.779119 2.746672 2.810901 3.027323 2.895460 2.866084 2.838366 2.944639 2.884381 3.125026 3.047462 3.186666 3.531907 3.283983 4.996135 5.108211 57.404587 57.412411 57.406186 57.409407 57.405714 57.414367 57.410503 57.405434 57.406498 57.402513 57.403930 57.397793 57.392240 57.377455 57.377768 57.385294 57.399705 57.404815 57.398214 57.396576 57.402533 105.842952 105.843495 9.610405586782D+02 PT7790.300S 2017-07-11T12:31:48.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13247 0.85919 0.97594 0.83827 1.15870 1.24426 0.99255 0.27291 0.34366 0.33834 1.13246 0.85922 0.97211 0.84812 1.07047 1.33043 0.99650 0.21055 0.42498 0.34684 1.17434 0.81392 0.71708 0.62946 0.85055 0.86088 0.89818 0.00050 0.04561 0.14031 1.17426 0.81389 0.71916 0.57588 0.87100 0.86354 0.90590 0.01377 0.04462 0.12780 1.17428 0.81391 0.71617 0.61846 0.88180 0.86241 0.89678 0.05616 0.01408 0.15061 1.17437 0.81385 0.71469 0.59702 0.85254 0.85684 0.85623 -0.02536 -0.08318 -0.19712 1.17425 0.81384 0.72132 0.51804 0.87643 0.89031 0.85857 -0.08088 -0.01756 -0.10786 1.17432 0.81386 0.72325 0.61523 0.81985 0.88470 0.91962 -0.01469 0.04398 0.19083 1.17423 0.81410 0.71864 0.65612 0.86361 0.89357 0.92255 0.09057 0.19196 0.23474 1.17423 0.81410 0.72010 0.65129 0.87366 0.90105 0.91080 0.08293 0.18898 0.21657 1.17425 0.81410 0.72084 0.66119 0.87164 0.89152 0.91726 0.11832 0.14142 0.23772 1.17424 0.81408 0.71993 0.65307 0.88140 0.88021 0.91953 0.11697 0.13479 0.20700 1.17422 0.81415 0.71997 0.63747 0.85993 0.90627 0.92429 0.08901 0.17501 0.26779 1.17424 0.81410 0.72064 0.65683 0.87073 0.89952 0.91156 0.07116 0.17437 0.24667 1.17465 0.81361 0.79489 0.37658 0.87913 0.90524 0.67603 0.10092 0.07972 0.18248 1.17420 0.81413 0.72538 0.62000 0.90176 0.87566 0.92922 0.12801 0.10489 0.24285 1.17418 0.81419 0.71861 0.75081 0.93436 0.92645 0.87380 0.26711 0.25771 0.16592 1.17419 0.81421 0.72219 0.72395 0.93730 0.93357 0.86054 0.25872 0.25579 0.14392 1.17412 0.81384 0.73849 0.36504 0.89403 0.89863 0.90500 -0.08685 -0.03357 0.25352 1.17420 0.81410 0.72531 0.63842 0.88698 0.88605 0.93520 0.07665 0.16115 0.24354 1.17456 0.81376 0.78741 0.34270 0.86034 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13254 0.85913 0.97885 0.85396 1.14933 1.22906 0.99039 0.29010 0.35056 0.34562 1.13255 0.85913 0.97798 0.86212 1.05548 1.34876 0.95921 0.21925 0.43737 0.34052 1.17437 0.81393 0.71592 0.63562 0.85274 0.85678 0.88944 -0.00557 0.03798 0.13787 1.17430 0.81391 0.71777 0.59001 0.86307 0.86025 0.89806 0.01356 0.04377 0.13250 1.17433 0.81393 0.71587 0.63390 0.87235 0.85101 0.89190 0.04826 0.01908 0.13733 1.17439 0.81385 0.71299 0.59919 0.85597 0.85157 0.85144 -0.02795 -0.07550 -0.18275 1.17433 0.81385 0.71968 0.54503 0.86201 0.88190 0.84710 -0.07071 -0.01061 -0.07346 1.17433 0.81388 0.71847 0.64409 0.83580 0.87987 0.89992 -0.01872 0.03309 0.18270 1.17426 0.81411 0.71700 0.67256 0.86048 0.89064 0.91169 0.09777 0.19359 0.21517 1.17427 0.81412 0.71859 0.66704 0.86804 0.89363 0.90118 0.08338 0.19003 0.20160 1.17429 0.81412 0.71972 0.67102 0.86568 0.88285 0.91187 0.11384 0.13644 0.23186 1.17426 0.81411 0.71795 0.66783 0.87377 0.88152 0.91300 0.10662 0.13046 0.20204 1.17427 0.81418 0.71906 0.65792 0.84600 0.89597 0.92041 0.09016 0.17149 0.25391 1.17428 0.81412 0.71940 0.66820 0.86044 0.89648 0.90522 0.07487 0.16322 0.23836 1.17474 0.81366 0.79394 0.39403 0.86947 0.89373 0.65683 0.09615 0.07689 0.18864 1.17427 0.81415 0.72282 0.64892 0.89292 0.86083 0.92150 0.13412 0.11044 0.23131 1.17421 0.81421 0.71744 0.75906 0.92549 0.92136 0.87172 0.26239 0.26092 0.16423 1.17423 0.81423 0.72099 0.73060 0.93056 0.92833 0.84985 0.25287 0.25265 0.14225 1.17434 0.81380 0.74534 0.42742 0.90324 0.88466 0.82344 -0.08315 -0.02728 0.23780 1.17424 0.81411 0.72329 0.65937 0.87616 0.88476 0.92507 0.07964 0.17322 0.22898 1.17466 0.81375 0.78942 0.38854 0.85781 0.91788 0.66967 0.04494 0.15842 0.18314 1.17468 0.81361 0.78351 0.37127 0.83812 0.89445 0.74855 0.07870 0.04670 0.12584 1.17432 0.81424 0.74403 0.58984 0.83724 0.88114 0.93894 0.23542 0.19723 0.20637 0.51405 0.28908 0.51836 0.24586 0.51506 0.26603 0.51113 0.27144 0.51731 0.25753 0.51711 0.26502 0.51619 0.26520 0.51327 0.28695 0.51316 0.27208 0.51281 0.26194 0.51327 0.27273 0.51380 0.27213 0.51577 0.24947 0.51493 0.26794 0.51441 0.26677 0.51615 0.25871 0.50585 0.24623 0.50738 0.24538 0.51356 0.26092 0.51229 0.26307 0.51247 0.24720 0.51252 0.25898 0.50943 0.24863 0.51265 0.25449 0.50831 0.24160 0.50722 0.24392 0.50235 0.25788 0.50333 0.25870 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.179535 -0.192375 -0.109071 -0.107199 -0.157937 0.426802 0.310883 -0.163423 -0.547272 -0.511891 -0.521686 -0.481569 -0.543370 -0.514581 0.041937 -0.511268 -0.871024 -0.796569 0.100382 -0.538835 0.001772 0.124577 -0.618765 0.196869 0.235784 0.218914 0.217428 0.225166 0.217875 0.218610 0.199779 0.214754 0.225251 0.214004 0.214068 0.234760 0.217134 0.218819 0.225141 0.247927 0.247244 0.225523 0.224643 0.240332 0.228497 0.241943 0.232860 0.250085 0.248867 0.239771 0.237969 0.00000 3.34902376e-01 -1.00350464e+00 6.13573202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8512 -2.5507 1.5595 3.1085 -190.6275 -131.7755 -134.7442 -2.9429 -1.3204 1.6942 -38.2451 20.6069 17.6382 -2.9429 -1.3204 1.6942 -1.5460 -3.1924 -14.0333 -30.0425 -131.2345 64.6957 -4.5668 -4.3882 -1.1715 7.9964 -11445.8700 -1920.0078 -638.9666 34.6439 -14.5468 57.1156 1.4134 -9.2813 -9.2435 -1722.1028 -1577.2987 -417.8965 54.2959 2.9483 10.7119 0 -966.1316014 6.481E-9 4.17E-5 -28.43429,15.3207018,13.1135882,-2.1879516,-0.9817178,1.2596246 C01 [X(C21H28O2)] 0.3349024 -1.0035046 0.6135732 @ -0.000029521 0.000012113 -0.000078673 -0.000150294 -0.000028787 -0.000093505 0.000038318 0.000004850 -0.000026029 0.000003500 0.000015991 0.000013985 -0.000039650 -0.000009206 0.000005302 -0.000018784 0.000021566 0.000039764 -0.000005505 0.000017048 -0.000001021 0.000050666 -0.000050299 -0.000033457 -0.000054305 0.000019057 0.000003887 0.000004110 0.000029601 -0.000016246 0.000007212 -0.000011620 -0.000004485 -0.000008049 0.000009892 0.000013790 -0.000004441 -0.000005150 -0.000026390 0.000031998 -0.000011809 0.000012022 0.000066163 -0.000011658 0.000216695 -0.000046477 -0.000027341 -0.000121329 0.000014765 -0.000015100 0.000004132 -0.000011117 0.000006886 -0.000035012 0.000039723 0.000143445 0.000032474 -0.000009032 0.000014867 0.000006610 0.000116567 0.000002939 0.000093829 0.000114838 0.000112912 0.000065616 -0.000135026 -0.000164022 -0.000017901 -0.000010772 0.000016801 -0.000020859 0.000005010 -0.000012939 0.000007250 0.000000407 0.000000065 -0.000007728 0.000001080 0.000022198 -0.000022726 0.000010369 -0.000003472 0.000016529 -0.000024964 -0.000001667 0.000009125 -0.000000739 -0.000008536 -0.000001927 -0.000006051 0.000007144 -0.000000673 -0.000003087 -0.000005035 0.000013472 -0.000008885 0.000005930 0.000007589 -0.000005731 -0.000013372 -0.000018780 0.000000680 -0.000011868 -0.000025163 0.000009663 0.000007575 -0.000014059 -0.000004645 0.000005335 -0.000001858 -0.000002912 0.000000949 -0.000000086 0.000009979 0.000015108 0.000016865 0.000014943 -0.000020548 0.000004182 0.000009408 0.000012931 0.000010053 -0.000001918 -0.000000823 -0.000001758 0.000013695 0.000002119 -0.000003174 -0.000001861 -0.000014255 -0.000001740 0.000002512 -0.000001270 -0.000004157 0.000009826 -0.000011603 0.000007676 0.000002877 -0.000016499 0.000000217 0.000020421 0.000016892 0.000009965 0.000020305 -0.000004074 -0.000013710 -0.000039809 -0.000043102 -0.000011096 0.000004538 -0.000020158 -0.000007487 284.22349999999983 AuxInfo=1/0/N:23,17,18,22,10,12,13,16,9,20,11,14,19,4,8,5,3,21,15,6,7,2,1/CRV:1.3,4.2,13.3,18.3,19.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCC3CCCC3CC3C2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s4;s7s9;s8s10;s5;s6;s1s7;s13s15;s6;s7;s8;s14;s2s19s20;s19;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000134865 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,17,18,22,10,12,13,16,9,20,11,14,19,4,8,5,3,21,15,6,7,2,1/CRV:1.3,4.2,13.3,18.3,19.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCC3CCCC3CC3C2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s4;s7s9;s8s10;s5;s6;s1s7;s13s15;s6;s7;s8;s14;s2s19s20;s19;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13002.inp" -scrdir="/scratch/" chk=000134865-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 000134865 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000216 0.000045 0.024807 0.003077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.297972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.0545920756 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C21H28O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,17,18,22,10,12,13,16,9,20,11,14,19,4,8,5,3,21,15,6,7,2,1/CRV:1.3,4.2,13.3,18.3,19.3,22.1,23.1/rA:51O1O1CCCCCCCCCCCCC3CCCC3CC3C2C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s4;s7s9;s8s10;s5;s6;s1s7;s13s15;s6;s7;s8;s14;s2s19s20;s19;s22;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6304494 0.1387303 0.1225759 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= 18915 NPrTT= 94962 LenC2= 16770 LenP2D= 53408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.29D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.624080112083 -965.798139603433 -0.174059491350 -965.945892412379 -0.147752808946 -964.800319422008 1.145572990371 -966.017733290015 -1.217413868007 -966.126110884614 -0.108377594599 -966.130403048678 -0.004292164064 -966.130949271708 -0.000546223029 -966.131016471303 -0.000067199595 -966.131019652197 -0.000003180895 -966.131597541932 -0.000577889735 -966.131598175972 -0.000000634039 -966.131597862613 0.000000313358 -966.131598619101 -0.000000756487 -966.131598639412 -0.000000020311 -966.131598642423 -0.000000003011 -966.131598642945 -0.000000000522 -966.131598642982 -0.000000000037 -966.131598642978 0.000000000004 -966.131598643 19 9.610405891221e+02 -6.288127837338e+03 2.339901057498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037010. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.18D+02 9.23D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 8.93D+01 2.01D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.12D-01 5.36D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.71D-05 8.90D-04. 74 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.26D-09 6.14D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.61D-13 8.29D-08. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 6.39D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 690 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.023 19.570 230.584 6.525 7.104 162.754 399.857 50.837 419.797 14.247 29.483 310.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7444.400S 2017-07-11T13:03:28.000+02:00 -18.75683 -18.74783 -9.98827 -9.98481 -9.93658 -9.92819 -9.92317 -9.91928 -9.91791 -9.91675 -9.90871 -9.90827 -9.90809 -9.90625 -9.90611 -9.90466 -9.90342 -9.89778 -9.89736 -9.89715 -9.89713 -9.89710 -9.88962 -0.95179 -0.94383 -0.79864 -0.78111 -0.74020 -0.72777 -0.71767 -0.68966 -0.68277 -0.66354 -0.65162 -0.62453 -0.61832 -0.59791 -0.58735 -0.56440 -0.54557 -0.53176 -0.50741 -0.49931 -0.48326 -0.46066 -0.44589 -0.43729 -0.43083 -0.42349 -0.42151 -0.41495 -0.40692 -0.40397 -0.39711 -0.39361 -0.39048 -0.38399 -0.37476 -0.36609 -0.36508 -0.35822 -0.35263 -0.34731 -0.34240 -0.34048 -0.33613 -0.33422 -0.32402 -0.31873 -0.31409 -0.30950 -0.30645 -0.30423 -0.29850 -0.29507 -0.28782 -0.28350 -0.27920 -0.27485 -0.25983 -0.24865 -0.24277 -0.22981 -0.19487 -0.19374 -0.08649 -0.06491 -0.03177 0.00867 0.06178 0.06359 0.07002 0.07473 0.08549 0.08721 0.09344 0.09494 0.09892 0.10523 0.11029 0.11484 0.11896 0.12040 0.12252 0.12618 0.13108 0.13616 0.14217 0.14700 0.15041 0.15464 0.15559 0.15992 0.16154 0.16209 0.16614 0.17139 0.17916 0.17941 0.18192 0.18464 0.18801 0.19410 0.19838 0.20153 0.20434 0.21406 0.21533 0.22148 0.22451 0.22990 0.23103 0.23544 0.23722 0.24013 0.24706 0.25031 0.26158 0.27211 0.27548 0.27991 0.28317 0.28817 0.29249 0.30015 0.30533 0.31241 0.31746 0.32004 0.32776 0.32987 0.33926 0.34252 0.35122 0.35563 0.36018 0.36241 0.36978 0.37411 0.37805 0.38279 0.39298 0.39869 0.40877 0.41325 0.42300 0.42370 0.43186 0.44240 0.44526 0.44823 0.45374 0.46449 0.46896 0.47999 0.48575 0.49265 0.49995 0.50335 0.50836 0.51267 0.52153 0.52754 0.53902 0.54490 0.55061 0.55868 0.56927 0.57840 0.58379 0.59603 0.60242 0.62579 0.63310 0.64346 0.65238 0.67998 0.69577 0.71886 0.73901 0.74311 0.77179 0.81811 0.82542 0.83294 0.83982 0.85304 0.85822 0.86375 0.86476 0.87770 0.88549 0.89662 0.90088 0.92221 0.92497 0.94287 0.95471 0.96058 0.96779 0.97531 0.98537 0.99987 1.01044 1.03199 1.03412 1.05197 1.06314 1.07566 1.08656 1.08967 1.10050 1.10393 1.12599 1.13197 1.13727 1.14475 1.16023 1.16416 1.17032 1.17825 1.19328 1.19666 1.20889 1.21706 1.23648 1.24695 1.26236 1.27321 1.27663 1.30309 1.32829 1.37638 1.38651 1.45100 1.45461 1.46573 1.50040 1.55452 1.63473 1.65145 1.69511 1.71102 22.35251 22.45036 22.52639 22.54529 22.57775 22.58893 22.59565 22.61891 22.63160 22.64850 22.65944 22.66535 22.67236 22.68613 22.69296 22.70348 22.72614 22.74281 22.75854 22.76310 22.77866 41.55237 41.55707 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.179534 -0.192379 -0.109063 -0.107198 -0.157929 0.426783 0.310853 -0.163376 -0.547223 -0.511866 -0.521693 -0.481596 -0.543390 -0.514554 0.041941 -0.511276 -0.871055 -0.796562 0.100364 -0.538855 0.001797 0.124582 -0.618763 0.196854 0.235781 0.218912 0.217418 0.225157 0.217863 0.218605 0.199771 0.214754 0.225251 0.214007 0.214071 0.234764 0.217139 0.218815 0.225136 0.247931 0.247247 0.225531 0.224648 0.240336 0.228499 0.241944 0.232862 0.250085 0.248865 0.239772 0.237968 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 O O C C C C C C C C C C C C C C C C C C C C C -0.179534 -0.192379 0.087791 0.128583 0.060984 0.426783 0.310853 0.054042 -0.104202 -0.093490 -0.081688 -0.053517 -0.091487 -0.070603 0.041941 -0.016097 -0.180540 -0.093257 0.100364 -0.039905 0.001797 0.124582 -0.141023 0.00000 -3.40804656e-01 1.00192030e+00 6.12938979e-01 2.75023037e+02 1.95704411e+01 2.30584309e+02 6.52497973e+00 7.10405100e+00 1.62753648e+02 -7.8610 0.0003 0.0004 0.0006 1.6554 11.4624 32.9062 38.8695 57.5373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8826 38.8536 57.5286 70.4794 95.3399 114.7743 134.4961 157.0184 161.7278 174.8183 198.7141 212.6842 221.6617 240.7883 252.7123 258.9395 267.1051 287.9529 292.3668 312.6448 329.1045 368.2391 373.4720 378.7587 402.0938 416.0571 434.3618 459.7692 482.8899 485.3326 492.0235 523.7506 539.5531 560.9699 573.7830 577.0957 587.9087 604.8428 642.1066 686.2592 699.0305 728.3278 786.3293 804.5922 815.6716 824.6937 826.3277 858.1598 873.2440 884.6526 898.3704 916.3142 923.2551 939.7672 961.4880 972.1172 982.2727 983.3491 998.4325 1001.0352 1010.5430 1017.2764 1025.0820 1050.5689 1059.4204 1067.8533 1082.3623 1089.5681 1101.2237 1119.4454 1129.6946 1132.5724 1138.8385 1154.7258 1163.7166 1177.8430 1192.5073 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