Gaussian 09 GINC-KIMIK2025 CBGUSER 000040976 EM64L-G09RevD.01 9-May-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 296.2341999999998 0 1 AuxInfo=1/0/N:18,24,20,14,19,15,21,13,17,8,10,22,9,12,16,23,11,5,4,6,3,7,2,1/CRV:2.2,3.3,5.2,12.3,14.3,15.3,16.3,23.1/rA:52OO1CCCCCCCCCC3CCCC3CCC2C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s4;s3;s7s8;s6;s6s9;s5;s3;s13;s11s15;s11;s14;s7;s12;s17;s16;s2s21s22;s19;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28912.inp" -scrdir="/scratch/" chk=000040976.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 000040976 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 24 7 46 23 4 7 9 14 5 8 25 6 13 26 11 12 27 10 19 10 28 29 12 30 31 32 33 16 17 34 20 15 35 36 18 37 38 16 39 40 22 21 41 42 43 44 45 24 47 48 23 49 50 23 51 52 1.4315 0.971 1.2288 1.5556 1.5599 1.5553 1.5443 1.5516 1.5361 1.1003 1.5507 1.5361 1.1016 1.5591 1.5199 1.1023 1.5324 1.4693 1.5342 1.0894 1.0957 1.5086 1.0979 1.0932 1.0966 1.0975 1.5214 1.5467 1.0957 1.3429 1.5228 1.099 1.0968 1.5103 1.0963 1.0956 1.5072 1.0977 1.094 1.3431 1.5183 1.0961 1.0986 1.0909 1.0899 1.0979 1.2004 1.0847 1.0847 1.5062 1.0952 1.0953 1.4812 1.0846 1.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 7 7 9 3 3 3 5 5 8 4 4 4 6 6 13 5 5 5 11 11 12 1 1 1 3 3 10 4 4 4 10 10 28 3 3 3 12 12 30 7 7 7 8 8 32 6 6 6 16 16 17 6 6 9 5 5 5 15 15 35 3 3 3 18 18 37 13 13 13 16 16 39 11 11 15 11 11 11 21 21 41 14 14 14 43 43 44 12 12 47 17 17 17 23 23 49 16 16 23 2 2 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 46 7 9 14 9 14 14 5 8 25 8 25 25 6 13 26 13 26 26 11 12 27 12 27 27 3 10 19 10 19 19 10 28 29 28 29 29 12 30 31 30 31 31 8 32 33 32 33 33 16 17 34 17 34 34 9 20 20 15 35 36 35 36 36 18 37 38 37 38 38 16 39 40 39 40 40 15 22 22 21 41 42 41 42 42 43 44 45 44 45 45 47 48 48 23 49 50 49 50 50 23 51 51 21 22 22 109.5732 101.2975 109.7014 111.0923 112.8303 111.9799 109.6958 113.9782 104.1075 108.4095 117.9377 105.5702 106.3574 116.0289 114.2285 104.0671 111.4385 105.304 104.3119 114.86 109.7243 104.9147 113.1983 105.857 107.6201 111.0201 106.4117 108.98 104.101 114.3572 111.6342 107.0176 113.2078 110.5367 108.2068 110.7211 107.1569 111.8588 109.9333 113.1551 106.691 111.2596 103.4056 106.0869 112.4719 111.89 110.4718 108.8448 107.0628 111.4601 109.8807 109.8179 111.5248 107.1372 106.8709 116.3683 122.0656 121.5202 114.7837 107.9798 110.2411 107.8864 109.6462 105.8846 110.7917 111.3352 111.0227 109.5582 108.3821 105.5813 112.9508 108.1041 110.4103 110.8845 108.8113 105.4163 116.6793 123.7268 119.5583 112.4458 110.1652 109.7899 108.7014 108.6258 106.9454 112.8688 115.359 107.8678 110.0635 104.7322 105.061 121.3515 121.3607 117.2877 109.9831 111.42 109.448 108.7237 108.7653 108.4455 120.8319 122.1361 116.8786 122.0575 120.0539 117.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A107 A108 A109 A110 7 19 7 19 19 24 19 24 24 52 24 52 18 44 18 44 -1 -1 -2 -2 179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9276 180.0196 180.0151 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 46 46 46 7 7 7 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 9 9 9 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 12 12 12 27 27 27 5 5 11 11 27 27 1 1 1 3 3 3 19 19 19 4 4 4 28 28 28 29 29 29 3 3 30 30 31 31 6 6 17 17 34 34 6 6 6 16 16 16 34 34 34 6 6 9 9 5 5 5 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 13 13 39 39 40 40 11 11 15 15 11 11 11 41 41 41 42 42 42 17 17 49 49 50 50 16 16 51 51 1 1 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 3 10 19 5 8 25 5 8 25 5 8 25 1 10 19 1 10 19 1 10 19 12 30 31 12 30 31 12 30 31 18 37 38 18 37 38 18 37 38 6 13 26 6 13 26 6 13 26 10 28 29 10 28 29 10 28 29 11 12 27 11 12 27 11 12 27 15 35 36 15 35 36 15 35 36 16 17 34 16 17 34 16 17 34 9 20 9 20 9 20 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 6 20 6 20 6 20 15 22 15 22 15 22 21 41 42 21 41 42 21 41 42 47 48 47 48 16 39 40 16 39 40 16 39 40 43 44 45 43 44 45 43 44 45 11 22 11 22 11 22 23 51 23 51 23 49 50 23 49 50 23 49 50 2 22 2 22 2 22 2 21 2 21 67.6438 -45.0165 -165.5298 -168.6214 -38.793 74.1427 -49.162 80.6664 -166.3978 72.2913 -157.8803 -44.9445 -73.688 40.4297 162.5027 169.1117 -76.7706 45.3023 44.7613 158.879 -79.0481 53.7083 -64.6291 -179.6736 165.8265 47.4891 -67.5554 -68.5801 173.0825 58.038 179.8856 57.6951 -59.6302 67.4212 -54.7694 -172.0947 -58.6578 179.1517 61.8264 46.328 178.073 -68.8343 -76.2078 55.5373 168.63 165.1921 -63.0628 50.0299 23.0911 -96.0363 143.7409 150.5061 31.3787 -88.8441 -91.3104 149.5622 29.3394 84.8327 -44.0202 -159.3786 -48.1995 -177.0524 67.5892 -160.7062 70.4408 -44.9175 -84.9372 154.6984 39.4615 48.9857 -71.3787 173.3844 162.1157 41.7513 -73.4855 46.5466 170.6973 -72.0218 173.6497 -62.1996 55.0813 -68.6988 55.4519 172.7327 50.0452 -127.5217 -79.7128 102.7203 163.6704 -13.8964 90.5672 -30.3099 -150.8673 -26.79 -147.6671 91.7755 -150.6451 88.4778 -32.0796 2.323 124.4831 -118.2359 124.6331 -113.2068 4.0742 -118.2094 3.9507 121.2317 -57.0228 120.5584 63.2275 -119.1913 175.3369 -7.0819 -46.4198 135.7648 -169.6382 12.5463 73.7409 -104.0745 -167.8019 70.78 -46.7441 -43.6887 -165.1069 77.369 73.094 -48.3241 -165.8482 -1.3515 178.7301 -178.7941 1.2875 -48.7118 -171.7868 73.3747 71.7041 -51.3709 -166.2093 -173.424 63.501 -51.3375 -70.0513 57.6781 174.7378 53.171 -179.0996 -62.0399 167.9069 -64.3637 52.696 47.8725 -134.2162 169.39 -12.6986 -75.1073 102.8041 5.4151 -179.2283 -172.3409 3.0157 56.5453 -64.0897 175.9788 178.7953 58.1603 -61.7712 -65.1771 174.1878 54.2563 145.3683 -38.9791 -92.3851 83.2676 25.5192 -158.8281 -175.8103 8.4462 8.5974 -167.146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20100 NPrTT= 101164 LenC2= 18085 LenP2D= 57763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00154 0.00288 0.00480 0.00603 0.00618 0.00751 0.00780 0.00795 0.01073 0.01143 0.01174 0.01245 0.01728 0.01965 0.02316 0.02430 0.02683 0.02844 0.02854 0.02963 0.03082 0.03245 0.03362 0.03398 0.03452 0.03673 0.03740 0.03978 0.04028 0.04383 0.04489 0.04554 0.04705 0.04731 0.04886 0.04912 0.04928 0.05024 0.05056 0.05221 0.05242 0.05347 0.05416 0.05577 0.05588 0.05774 0.05807 0.05863 0.06039 0.06099 0.06444 0.06783 0.07051 0.07234 0.07387 0.07509 0.07824 0.08182 0.08301 0.08405 0.08490 0.08601 0.08953 0.09015 0.09183 0.09340 0.09427 0.09592 0.10255 0.10446 0.11621 0.11696 0.11835 0.12592 0.12914 0.14823 0.15657 0.15937 0.15987 0.16001 0.16007 0.16069 0.16089 0.16323 0.16730 0.17809 0.18514 0.19474 0.20140 0.22187 0.23077 0.23629 0.24148 0.24921 0.24973 0.25266 0.25586 0.26092 0.26794 0.26943 0.27502 0.27580 0.28161 0.28595 0.28837 0.29252 0.29469 0.29715 0.29949 0.30756 0.30790 0.31056 0.31422 0.32109 0.32890 0.33439 0.33558 0.33690 0.33797 0.33823 0.33898 0.33911 0.33951 0.33977 0.34059 0.34078 0.34105 0.34130 0.34183 0.34207 0.34230 0.34331 0.34425 0.34558 0.34713 0.34846 0.35101 0.35395 0.35429 0.35444 0.35477 0.36447 0.37914 0.38370 0.52690 0.54763 0.56976 0.88319 1.04304 RFO step: Lambda=-3.30535497D-07. 1 2 3 0.00130580 0.00000164 0.00000000 0.00000125 0.00000036 0.00000036 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 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 2.82026 1.87606 2.39892 2.97073 3.00232 2.95836 2.93961 2.94511 2.94533 2.10820 2.96000 2.93027 2.09824 2.98219 2.88728 2.09898 2.96753 2.77908 2.94206 2.08218 2.08777 2.87442 2.09716 2.08495 2.08604 2.08448 2.88971 2.92984 2.10247 2.56723 2.92750 2.09462 2.09389 2.91660 2.09375 2.09199 2.86736 2.08931 2.09419 2.59419 2.91405 2.08623 2.09657 2.08276 2.08811 2.08927 2.32541 2.07267 2.07248 2.88788 2.09887 2.08608 2.79266 2.07497 2.02985 1.88193 1.77753 1.89070 1.94673 1.92829 1.97657 1.93677 1.96951 1.83121 1.87281 2.07678 1.83366 1.86967 2.01202 2.00258 1.82380 1.93004 1.82804 1.84677 2.01160 1.91873 1.85176 1.95066 1.83458 1.88808 1.92932 1.91061 1.83304 1.83005 2.00936 1.95197 1.85025 1.94271 1.94310 1.91296 1.95275 1.86330 1.94159 1.90120 1.91859 1.91867 1.92809 1.85349 1.86933 1.88500 1.92793 1.97705 1.94025 1.86408 1.94726 1.92286 1.89001 1.94500 1.87413 1.88192 2.01852 2.13449 2.12958 1.99307 1.88767 1.91863 1.88814 1.91106 1.86023 2.03391 1.89521 1.88071 1.89017 1.89751 1.85891 1.98028 1.91948 1.90339 1.91639 1.88709 1.85250 2.04866 2.12809 2.10568 1.96306 1.91530 1.89426 1.92630 1.90101 1.86072 1.93793 1.95703 1.91709 1.88798 1.88662 1.87471 2.12569 2.12144 2.03605 1.94124 1.92000 1.95375 1.87941 1.90006 1.86639 2.15885 2.10308 2.01941 2.13420 2.12534 2.02253 3.18444 3.13109 3.15752 3.12837 0.99170 -1.01567 -3.11404 -2.96575 -0.67875 1.30594 -0.93252 1.35448 -2.94402 1.20403 -2.79216 -0.80747 -1.44954 0.60787 2.76042 2.82792 -1.39785 0.75470 0.64299 2.70040 -1.43023 0.99949 -1.11817 3.14083 2.93275 0.81508 -1.20911 -1.14311 3.02241 0.99822 2.99118 0.85211 -1.15486 0.99820 -1.14086 3.13536 -1.18215 2.96197 0.95500 0.86042 3.13317 -1.13582 -1.29615 0.97659 2.99079 2.89530 -1.11514 0.89906 0.49388 -1.58513 2.62135 2.71693 0.63792 -1.43879 -1.49302 2.71116 0.63445 1.43735 -0.78600 -2.82365 -0.86999 -3.09334 1.15219 -2.85205 1.20779 -0.82987 -1.43012 2.75016 0.72555 0.88206 -1.22085 3.03773 2.85220 0.74929 -1.27532 0.80467 2.97464 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0.00083 0.00092 0.00061 0.00070 -0.00037 -0.00040 -0.00025 -0.00028 -0.00033 -0.00037 0.00040 0.00039 0.00036 0.00030 0.00030 0.00027 0.00036 0.00036 0.00032 0.00022 -0.00016 0.00013 -0.00025 0.00016 0.00006 0.00004 0.00010 0.00000 -0.00001 0.00007 -0.00003 -0.00005 0.00017 0.00011 0.00013 0.00006 0.00000 0.00002 -0.00002 -0.00009 -0.00006 0.00006 0.00010 0.00017 0.00021 0.00016 0.00019 0.00004 0.00005 0.00000 0.00002 -0.00010 -0.00013 -0.00012 -0.00008 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 -0.00075 -0.00012 -0.00076 -0.00014 -0.00070 -0.00008 0.00080 0.00018 0.00079 0.00017 0.00038 -0.00004 -0.00002 -0.00004 -0.00065 0.00029 -0.00005 0.00005 0.00030 0.00002 -0.00006 0.00012 0.00008 0.00013 0.00001 0.00004 -0.00029 -0.00011 0.00043 0.00003 0.00007 -0.00004 0.00015 0.00009 -0.00002 0.00011 0.00004 0.00011 0.00004 0.00014 0.00016 0.00006 0.00006 0.00006 0.00006 0.00009 0.00007 0.00008 0.00002 0.00008 0.00025 0.00005 0.00002 0.00008 -0.00001 0.00026 0.00012 0.00006 0.00004 0.00011 -0.00005 0.00006 0.00032 0.00000 0.00004 -0.00021 0.00013 0.00020 0.00015 -0.00011 0.00010 -0.00041 0.00010 0.00018 -0.00008 0.00003 -0.00030 0.00004 0.00000 -0.00008 0.00011 0.00000 -0.00004 0.00003 -0.00001 0.00007 0.00007 0.00005 -0.00011 -0.00008 -0.00037 0.00015 -0.00006 -0.00001 0.00039 -0.00012 0.00011 0.00003 -0.00003 -0.00008 0.00015 -0.00017 0.00028 -0.00003 -0.00017 -0.00007 0.00000 -0.00002 -0.00017 0.00025 -0.00026 0.00045 -0.00024 -0.00003 -0.00016 -0.00008 0.00001 0.00009 0.00014 0.00002 0.00014 -0.00004 -0.00009 0.00005 0.00003 0.00000 -0.00008 0.00007 -0.00010 -0.00002 0.00018 -0.00021 -0.00003 0.00015 -0.00007 -0.00009 0.00007 -0.00006 0.00010 0.00004 -0.00006 -0.00023 0.00013 0.00012 0.00002 0.00002 0.00008 0.00002 -0.00014 -0.00001 0.00007 -0.00009 0.00002 0.00025 -0.00024 -0.00002 -0.00002 0.00000 0.00002 -0.00010 -0.00006 -0.00006 0.00017 -0.00009 0.00015 -0.00005 0.00009 -0.00004 0.00013 0.00008 -0.00018 0.00018 0.00013 0.00013 -0.00026 -0.00341 -0.00328 -0.00319 0.00049 0.00075 0.00085 0.00051 0.00077 0.00087 0.00023 0.00049 0.00059 0.00115 0.00115 0.00124 0.00090 0.00089 0.00099 0.00146 0.00145 0.00154 -0.00085 -0.00091 -0.00078 -0.00064 -0.00071 -0.00058 -0.00090 -0.00097 -0.00084 0.00038 0.00030 0.00039 0.00007 -0.00002 0.00007 0.00046 0.00037 0.00047 0.00003 -0.00005 0.00001 -0.00035 -0.00043 -0.00037 -0.00019 -0.00027 -0.00021 -0.00238 -0.00236 -0.00214 -0.00205 -0.00204 -0.00182 -0.00239 -0.00238 -0.00216 -0.00007 -0.00019 -0.00017 0.00005 -0.00007 -0.00005 0.00004 -0.00008 -0.00006 -0.00022 -0.00018 -0.00009 -0.00030 -0.00026 -0.00017 -0.00034 -0.00030 -0.00020 0.00056 0.00050 0.00048 0.00069 0.00063 0.00060 0.00056 0.00049 0.00047 -0.00016 -0.00033 -0.00024 -0.00040 -0.00008 -0.00025 -0.00287 -0.00345 -0.00342 -0.00251 -0.00309 -0.00306 -0.00293 -0.00350 -0.00347 0.00296 0.00342 0.00353 0.00302 0.00348 0.00358 0.00284 0.00330 0.00341 0.00074 0.00090 0.00083 0.00100 0.00077 0.00093 -0.00087 -0.00123 -0.00071 -0.00107 -0.00086 -0.00122 0.00086 0.00080 0.00075 0.00065 0.00060 0.00055 0.00088 0.00083 0.00078 0.00011 -0.00007 -0.00007 -0.00025 -0.00004 -0.00016 -0.00009 -0.00002 -0.00014 -0.00007 -0.00014 -0.00026 -0.00019 0.00024 0.00055 0.00048 0.00044 0.00075 0.00068 0.00042 0.00073 0.00066 0.00064 0.00100 0.00074 0.00110 0.00074 0.00110 0.00052 0.00033 0.00016 -0.00004 0.00032 0.00021 0.00009 0.00037 0.00026 0.00014 0.00029 0.00019 0.00007 -0.00132 -0.00087 -0.00134 -0.00089 -0.00112 -0.00067 0.00098 0.00053 0.00116 0.00071 2.82064 1.87602 2.39890 2.97069 3.00167 2.95864 2.93955 2.94517 2.94563 2.10822 2.95994 2.93039 2.09831 2.98232 2.88729 2.09901 2.96724 2.77897 2.94248 2.08222 2.08784 2.87438 2.09730 2.08504 2.08602 2.08458 2.88975 2.92995 2.10251 2.56736 2.92766 2.09468 2.09395 2.91666 2.09381 2.09207 2.86742 2.08939 2.09421 2.59428 2.91430 2.08627 2.09659 2.08284 2.08810 2.08953 2.32552 2.07273 2.07252 2.88798 2.09882 2.08614 2.79298 2.07497 2.02989 1.88173 1.77765 1.89090 1.94688 1.92818 1.97667 1.93636 1.96961 1.83139 1.87273 2.07680 1.83336 1.86971 2.01202 2.00250 1.82391 1.93004 1.82800 1.84680 2.01158 1.91880 1.85183 1.95071 1.83447 1.88800 1.92896 1.91076 1.83298 1.83004 2.00976 1.95185 1.85036 1.94274 1.94307 1.91288 1.95291 1.86312 1.94187 1.90118 1.91842 1.91859 1.92809 1.85348 1.86916 1.88526 1.92768 1.97749 1.94001 1.86406 1.94710 1.92277 1.89002 1.94508 1.87427 1.88193 2.01865 2.13445 2.12948 1.99312 1.88770 1.91864 1.88806 1.91113 1.86014 2.03388 1.89539 1.88049 1.89014 1.89766 1.85885 1.98019 1.91955 1.90333 1.91649 1.88713 1.85244 2.04843 2.12822 2.10580 1.96308 1.91532 1.89435 1.92632 1.90088 1.86072 1.93800 1.95694 1.91711 1.88823 1.88638 1.87469 2.12568 2.12144 2.03607 1.94115 1.91994 1.95369 1.87957 1.89997 1.86654 2.15880 2.10317 2.01937 2.13433 2.12541 2.02235 3.18462 3.13122 3.15765 3.12811 0.98830 -1.01895 -3.11722 -2.96525 -0.67800 1.30679 -0.93201 1.35525 -2.94315 1.20426 -2.79167 -0.80689 -1.44839 0.60901 2.76166 2.82882 -1.39696 0.75569 0.64444 2.70185 -1.42869 0.99865 -1.11908 3.14005 2.93210 0.81438 -1.20968 -1.14402 3.02144 0.99738 2.99156 0.85241 -1.15447 0.99827 -1.14088 3.13543 -1.18169 2.96234 0.95547 0.86045 3.13311 -1.13581 -1.29650 0.97616 2.99042 2.89511 -1.11541 0.89885 0.49150 -1.58750 2.61921 2.71488 0.63588 -1.44060 -1.49541 2.70878 0.63229 1.43728 -0.78619 -2.82382 -0.86994 -3.09341 1.15214 -2.85201 1.20771 -0.82993 -1.43034 2.74998 0.72546 0.88176 -1.22111 3.03756 2.85186 0.74899 -1.27553 0.80523 2.97514 -1.25375 3.01252 -1.10075 0.95355 -1.22673 0.94318 2.99748 0.87253 -2.23269 -1.38441 1.79356 2.88739 -0.21782 1.74990 -0.38568 -2.41842 -0.31983 -2.45541 1.79503 -2.50925 1.63835 -0.39439 -0.10226 1.97467 -2.20931 1.99628 -2.20997 -0.11077 -2.22366 -0.14673 1.95247 -1.01857 2.08676 1.08895 -2.08891 3.12879 -0.04907 -0.76723 2.41552 -2.92456 0.25820 1.30118 -1.79925 -2.96862 1.16299 -0.86415 -0.79755 -2.94912 1.30692 1.25528 -0.89630 -2.92344 -0.01859 3.12190 -3.12152 0.01898 -0.85248 -3.00660 1.25190 1.25019 -0.90394 -2.92861 -3.01232 1.11674 -0.90794 -1.09789 1.01670 3.09973 1.04400 -3.12460 -1.04157 3.05712 -1.11148 0.97155 0.80157 -2.38063 2.95737 -0.22483 -1.31194 1.78905 0.11454 -3.09537 -2.98456 0.08872 0.98033 -1.10059 3.10999 3.12574 1.04482 -1.02778 -1.12038 3.08189 1.00928 2.58450 -0.60656 -1.59381 1.49831 0.42397 -2.76710 -3.12225 0.06853 0.08466 -3.00774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000022 0.008539 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.918365e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 24 7 46 23 4 7 9 14 5 8 25 6 13 26 11 12 27 10 19 10 28 29 12 30 31 32 33 16 17 34 20 15 35 36 18 37 38 16 39 40 22 21 41 42 43 44 45 24 47 48 23 49 50 23 51 52 1.4924 0.9928 1.2695 1.572 1.5888 1.5655 1.5556 1.5585 1.5586 1.1156 1.5664 1.5506 1.1103 1.5781 1.5279 1.1107 1.5703 1.4706 1.5569 1.1018 1.1048 1.5211 1.1098 1.1033 1.1039 1.1031 1.5292 1.5504 1.1126 1.3585 1.5492 1.1084 1.108 1.5434 1.108 1.107 1.5173 1.1056 1.1082 1.3728 1.5421 1.104 1.1095 1.1022 1.105 1.1056 1.2306 1.0968 1.0967 1.5282 1.1107 1.1039 1.4778 1.098 1.0741 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 4 4 4 7 7 9 3 3 3 5 5 8 4 4 4 6 6 13 5 5 5 11 11 12 1 1 1 3 3 10 4 4 4 10 10 28 3 3 3 12 12 30 7 7 7 8 8 32 6 6 6 16 16 17 6 6 9 5 5 5 15 15 35 3 3 3 18 18 37 13 13 13 16 16 39 11 11 15 11 11 11 21 21 41 14 14 14 43 43 44 12 12 47 17 17 17 23 23 49 16 16 23 2 2 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 46 7 9 14 9 14 14 5 8 25 8 25 25 6 13 26 13 26 26 11 12 27 12 27 27 3 10 19 10 19 19 10 28 29 28 29 29 12 30 31 30 31 31 8 32 33 32 33 33 16 17 34 17 34 34 9 20 20 15 35 36 35 36 36 18 37 38 37 38 38 16 39 40 39 40 40 15 22 22 21 41 42 41 42 42 43 44 45 44 45 45 47 48 48 23 49 50 49 50 50 23 51 51 21 22 22 107.8267 101.8447 108.329 111.5395 110.4827 113.2491 110.969 112.8446 104.9206 107.304 118.9906 105.0611 107.1239 115.2804 114.7392 104.496 110.5832 104.7391 105.8122 115.2561 109.9351 106.098 111.7645 105.1139 108.1788 110.5421 109.4699 105.0256 104.854 115.1281 111.8394 106.0115 111.3092 111.3317 109.6043 111.8845 106.7592 111.2452 108.9309 109.9272 109.9315 110.4713 106.1974 107.105 108.0027 110.4624 113.2765 111.1681 106.8041 111.5697 110.1717 108.2896 111.4401 107.3798 107.8258 115.6524 122.2973 122.0159 114.1945 108.1554 109.9297 108.1827 109.4956 106.5834 116.5342 108.5875 107.7565 108.2989 108.7194 106.5079 113.4615 109.9781 109.0562 109.801 108.1225 106.1407 117.3796 121.9308 120.6464 112.4752 109.7388 108.5333 110.3686 108.92 106.6116 111.0353 112.1293 109.8414 108.1734 108.0955 107.413 121.7933 121.5493 116.6573 111.2249 110.008 111.9414 107.6822 108.8655 106.9362 123.693 120.4975 115.7038 122.2809 121.7727 115.8824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 A108 A109 7 19 7 19 24 19 24 52 24 18 44 18 -1 -1 -2 182.4548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3983 180.9125 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 46 46 46 7 7 7 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 9 9 9 3 3 3 8 8 8 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 12 12 12 27 27 27 5 5 11 11 27 27 1 1 1 3 3 3 19 19 19 4 4 4 28 28 28 29 29 29 3 3 30 30 31 31 6 6 17 17 34 34 6 6 6 16 16 16 34 34 34 6 6 9 9 5 5 5 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 13 13 39 39 40 40 11 11 15 15 11 11 11 41 41 41 42 42 42 17 17 49 49 50 50 16 16 51 1 1 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 3 10 19 5 8 25 5 8 25 5 8 25 1 10 19 1 10 19 1 10 19 12 30 31 12 30 31 12 30 31 18 37 38 18 37 38 18 37 38 6 13 26 6 13 26 6 13 26 10 28 29 10 28 29 10 28 29 11 12 27 11 12 27 11 12 27 15 35 36 15 35 36 15 35 36 16 17 34 16 17 34 16 17 34 9 20 9 20 9 20 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 6 20 6 20 6 20 15 22 15 22 15 22 21 41 42 21 41 42 21 41 42 47 48 47 48 16 39 40 16 39 40 16 39 40 43 44 45 43 44 45 43 44 45 11 22 11 22 11 22 23 51 23 51 23 49 50 23 49 50 23 49 50 2 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 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 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-0.03927 0.02904 0.00001 -0.01185 0.01589 -0.00410 0.01325 -0.00207 0.01452 0.02957 0.03351 -0.02885 -0.01544 -0.00113 -0.01876 -0.00312 -0.01622 0.04535 0.03140 0.01203 -0.03769 0.00425 0.00528 -0.03787 -0.01235 0.05178 0.03013 0.02668 -0.01157 0.00720 0.00659 -0.03904 -0.01667 -0.01176 -0.02209 -0.03228 0.02477 -0.01009 0.01080 0.02115 -0.08295 0.02953 -0.04780 -0.07862 -0.12456 -0.02722 0.14545 0.25944 0.04036 0.17122 -0.39973 -0.17716 -0.15638 0.01739 -0.18164 0.04667 -0.28430 -0.21249 0.01633 0.02590 -0.11279 -0.06339 0.16860 -0.19296 0.07426 -0.12092 0.02074 0.18378 -0.07771 0.04735 0.08628 0.06827 -0.00183 0.11921 0.03635 -0.07628 -0.02628 0.02846 -0.01974 -0.05258 0.06157 0.15837 -0.07473 -0.13290 -0.06743 0.20355 0.15284 0.54941 0.03425 0.20154 -0.15938 0.26229 0.86213 0.72478 0.12165 -0.05362 0.06333 0.11286 0.05606 0.02912 -0.02039 0.01236 -0.03456 0.01403 0.02026 -0.01291 0.00170 -0.01292 0.00089 -0.00016 -0.00280 0.00218 -0.01006 -0.00014 -0.00141 -0.00237 -0.00205 -0.00464 -0.00146 -0.00225 -0.00099 -0.00006 -0.00185 0.00130 0.02973 0.00011 -0.00084 -0.00032 0.00001 -0.00295 -0.00001 0.00005 -0.00006 -0.00038 0.00011 0.00056 -0.00016 -0.00015 0.00494 0.00006 0.00000 -0.00092 0.00026 0.00070 -0.00050 0.00006 0.00005 0.00004 0.00035 -0.00013 0.00031 0.00637 -0.00007 0.00068 -0.00243 -0.00436 -0.00308 -0.00599 0.01208 0.00995 -0.00118 0.00395 0.00288 -0.00227 0.00216 0.00181 -0.00774 -0.00333 0.00357 -0.00460 -0.00028 0.01708 0.08817 -0.00692 -0.01045 0.07220 -0.03164 0.04804 0.02696 -0.01125 -0.02337 -0.00670 -0.01459 0.00346 0.00327 -0.00826 -0.00354 -0.00100 0.00915 0.00849 0.00845 -0.00559 -0.00746 -0.00977 -0.01111 0.00328 -0.00688 0.00472 0.00846 0.00018 -0.00972 -0.00249 0.00900 -0.00046 0.00008 0.00215 0.00148 0.00045 0.00404 0.00569 -0.00021 0.00118 0.00109 -0.00746 -0.00098 0.00043 -0.01186 -0.01082 0.06331 0.01006 -0.03983 0.04577 -0.05826 -0.02810 0.17108 0.17040 -0.02285 0.03830 -0.32322 -0.24492 0.62308 0.21455 0.06843 -0.29341 -0.08660 -0.22572 -0.44572 -0.02839 0.05307 -0.15862 -0.13795 -0.12834 0.24689 0.28423 0.41185 -0.52574 0.18149 -0.44032 -0.18401 -0.24153 0.33011 0.25043 -0.50287 0.26600 -0.25013 -0.36566 -0.19085 0.28852 -0.16511 0.16990 -0.35732 -0.04108 -0.46314 0.31412 0.28777 -0.08044 -0.25460 -0.07817 0.18066 -0.20796 0.25131 -0.43635 -0.18411 -0.08406 -0.52688 0.04325 -0.26522 0.41841 0.02493 0.16713 0.45158 -0.60144 0.10365 -0.75680 0.18509 -0.16541 0.01458 -0.76979 -0.46077 -0.27149 0.06249 0.27311 -1.00144 -0.76126 0.27712 0.06109 -0.82920 0.70170 -0.11426 0.07455 0.49212 -0.10491 0.57413 0.71708 0.03311 0.53159 0.51934 -0.09971 0.05773 -0.26694 -0.01892 0.15407 -0.41142 0.68556 0.39152 -0.17220 -0.56976 0.45476 0.79679 0.54501 -0.01897 0.01419 1.30174 0.98372 -0.03972 1.00323 1.15285 -0.54267 0.03317 0.34635 0.24362 0.29433 -0.38432 0.29660 0.12207 0.01069 0.63365 -0.01110 0.09079 0.35701 0.59692 -0.02283 -0.65721 -0.93115 -0.13466 -0.52077 1.19878 0.38836 0.61825 -0.03771 0.87833 -0.28686 0.62340 0.08241 -0.30275 -1.12406 0.52220 0.49384 -0.37233 0.67850 -0.16275 0.27038 0.05694 -0.58559 -0.16078 0.09744 0.13475 -0.05070 -0.15185 -0.07315 -0.16575 0.09521 -0.06228 -0.33710 0.03212 0.28504 -0.14171 -0.03842 -0.18126 0.11527 0.21802 -0.08605 -0.24623 -0.45073 -0.38459 -0.07402 0.70427 -0.54424 -2.60437 -2.23810 -0.14284 0.27630 -0.14474 -0.65718 -0.23912 -0.25459 -0.05295 -0.03974 0.13788 -0.03711 -0.05413 0.04425 -0.02047 0.11596 -0.02180 0.00582 0.02698 -0.02328 0.14895 -0.00645 0.04396 0.03543 0.02426 -0.00586 0.05232 0.06310 0.04204 0.02827 -0.00957 0.03046 -0.15850 -0.00084 0.02143 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 1 2.7576 -1.2417 0.7107 3.1067 -197.4222 -132.9308 -140.4902 5.2441 -5.8971 -3.8751 -40.4745 24.0170 16.4576 5.2441 -5.8971 -3.8751 207.6114 -21.8907 -14.0663 0.9549 15.7554 28.2319 0.0779 3.3359 -4.5726 -15.8294 -10114.6093 -1815.5839 -1267.1491 299.2570 -352.1590 -44.2209 -22.3879 -44.3368 -29.2613 -1480.1378 -1468.4910 -512.9211 -93.2943 -42.3462 16.0257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:18,24,20,14,19,15,21,13,17,8,10,22,9,12,16,23,11,5,4,6,3,7,2,1/CRV:2.2,3.3,5.2,12.3,14.3,15.3,16.3,23.1/rA:52OO1CCCCCCCCCC3CCCC3CCC2C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s4;s3;s7s8;s6;s6s9;s5;s3;s13;s11s15;s11;s14;s7;s12;s17;s16;s2s21s22;s19;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4810670 0.1463981 0.1390008 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= 280 281 282 282 282 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 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= 20100 NPrTT= 101164 LenC2= 18020 LenP2D= 57372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.02D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 282 282 282 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1003.58568231654 -1003.77437199432 -0.188689677778 -1003.99321554074 -0.218843546425 -1000.96492270136 3.028292839384 -1003.77117958348 -2.806256882121 -1004.08998168338 -0.318802099905 -1004.10284322204 -0.012861538656 -1004.10403009341 -0.001186871373 -1004.10463667283 -0.000606579423 -1004.10464660921 -0.000009936381 -1004.10530461367 -0.000658004458 -1004.10531310835 -0.000008494680 -1004.10530552182 0.000007586534 -1004.10531647904 -0.000010957226 -1004.10531681629 -0.000000337246 -1004.10531683343 -0.000000017142 -1004.10531683426 -0.000000000826 -1004.10531683437 -0.000000000116 -1004.10531683440 -0.000000000023 -1004.10531683446 -0.000000000065 -1004.10531683 20 1.000322778088e+03 -6.737749949908e+03 2.532157082740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. 1.08493068e+00 -4.88539131e-01 2.79610921e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036885243 0.000412233 0.011417270 -0.059894548 0.004315008 -0.004948396 -0.004131093 0.001957564 0.016891159 -0.010659980 0.005507845 -0.002671984 0.008745324 -0.003700500 0.002617959 0.004020528 -0.002406398 0.002238623 -0.007939945 0.012173355 -0.018454201 -0.007700497 -0.008929364 -0.003562518 -0.008462024 -0.005866024 -0.008036030 -0.012419296 -0.001385564 -0.015990376 -0.007972060 0.006661629 0.003443214 0.001717755 -0.007826059 -0.000652582 0.003168553 0.000726780 0.003735180 -0.005046937 0.002682280 -0.007919132 -0.003667583 -0.002567644 0.000384182 0.022466263 -0.009461180 0.005716170 0.009102203 -0.000946219 -0.002206045 0.021251949 0.008586357 0.021679174 -0.026266463 -0.040736457 0.032085868 -0.001795344 0.007552320 0.003624902 -0.000820355 0.004231637 0.005530833 -0.012031421 0.017397797 -0.008810696 0.032224037 -0.014535836 0.002978227 0.028455131 0.035417349 -0.030213508 0.004539698 -0.002628272 0.007264700 0.003073040 0.003913510 0.004578379 -0.004642359 0.002500209 0.002627642 -0.008245702 0.001848464 -0.000158615 -0.004156908 -0.006298161 0.000119019 -0.001646460 -0.006168761 -0.008870738 0.005594277 0.002595430 0.003027264 0.008466976 0.000585824 -0.002497950 0.002272466 0.002631283 -0.003888325 0.007115990 -0.002670114 -0.007807307 -0.003461248 0.001636863 0.005182355 0.004575300 -0.005774095 0.001303014 0.003526580 -0.006307986 -0.001828296 -0.008804739 0.001384632 0.001986693 -0.006256877 -0.002245353 -0.000515018 0.005462381 -0.002676921 -0.006955351 0.005524083 0.003783381 0.000649600 -0.000484409 0.001256495 0.006374152 0.002243479 -0.001473947 -0.007439231 -0.004324591 0.003671089 -0.005463388 0.003901410 0.003821031 0.006706792 -0.008221717 -0.013025476 0.005099929 -0.005784953 0.003461504 0.004876134 0.005077484 0.006160213 -0.000413061 0.002421965 -0.001815917 -0.007737248 -0.005121418 0.003271593 -0.004091338 -0.005332884 -0.005096909 0.002506098 0.003459695 0.004399482 -0.003513197 0.059894548 0.011106410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.12889240934 -1004.12893734372 -0.000044934373 -1004.12893698283 0.000000360883 -1004.12893764163 -0.000000658797 -1004.12893779548 -0.000000153848 -1004.12893783080 -0.000000035326 -1004.12893783198 -0.000000001181 -1004.12893783206 -0.000000000077 -1004.12893783214 -0.000000000075 -1004.12893783216 -0.000000000020 -1004.12893783 10 9.988448141717e+02 -6.682517360781e+03 2.505401634468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767304 -18.739833 -9.986206 -9.975794 -9.936657 -9.926218 -9.925279 -9.920161 -9.918945 -9.918550 -9.918327 -9.914302 -9.912791 -9.910167 -9.908944 -9.908201 -9.907777 -9.904755 -9.904673 -9.903163 -9.900782 -9.893448 -9.893373 -9.874633 -0.937339 -0.931591 -0.804096 -0.779836 -0.742486 -0.735328 -0.708959 -0.702648 -0.690332 -0.669307 -0.659275 -0.647244 -0.635300 -0.609150 -0.584320 -0.565792 -0.555176 -0.553130 -0.531285 -0.517055 -0.497343 -0.479523 -0.471361 -0.461284 -0.446655 -0.443424 -0.441455 -0.431705 -0.417791 -0.415959 -0.406788 -0.402010 -0.400293 -0.391758 -0.380012 -0.373642 -0.362000 -0.360309 -0.359145 -0.355379 -0.346773 -0.343680 -0.341665 -0.336457 -0.334812 -0.325831 -0.322353 -0.315329 -0.309242 -0.303161 -0.297119 -0.295098 -0.287530 -0.286516 -0.283775 -0.278418 -0.271934 -0.263513 -0.249692 -0.244345 -0.232486 -0.221930 -0.218722 -0.186945 -0.087170 -0.032018 -0.017835 0.000462 0.013275 0.033076 0.049672 0.065835 0.074710 0.077108 0.086597 0.087732 0.095894 0.098936 0.099932 0.104033 0.106765 0.113420 0.117203 0.124191 0.125002 0.129140 0.133172 0.136013 0.136423 0.144794 0.149476 0.151233 0.159579 0.160842 0.162637 0.166004 0.169889 0.172895 0.175139 0.176365 0.179009 0.182591 0.186419 0.192158 0.196983 0.202359 0.202831 0.211560 0.213514 0.217598 0.222233 0.225018 0.227540 0.231657 0.239640 0.248058 0.255131 0.256551 0.260651 0.268762 0.272130 0.279693 0.281430 0.289620 0.297216 0.300333 0.303051 0.310743 0.317874 0.320644 0.322778 0.333286 0.337019 0.343994 0.353344 0.356176 0.366272 0.368921 0.370899 0.374263 0.375620 0.386377 0.396639 0.399101 0.403163 0.411942 0.416471 0.428591 0.435576 0.438609 0.443999 0.447927 0.457854 0.464812 0.469066 0.475120 0.481829 0.485614 0.493776 0.506065 0.510134 0.519069 0.520548 0.528527 0.535348 0.545762 0.549642 0.557739 0.566445 0.573233 0.587089 0.592152 0.604708 0.614352 0.617390 0.625446 0.647189 0.655452 0.667599 0.676354 0.689606 0.703637 0.717632 0.727255 0.735433 0.752041 0.776351 0.794414 0.802206 0.824803 0.842637 0.848876 0.856180 0.863641 0.877247 0.881281 0.894088 0.903841 0.910713 0.921407 0.935565 0.942285 0.952533 0.959656 0.965090 0.971056 0.992469 1.004749 1.010095 1.017709 1.028098 1.043019 1.072987 1.079846 1.090853 1.092452 1.110729 1.118845 1.130311 1.131221 1.137279 1.154182 1.162933 1.182135 1.189500 1.198951 1.214867 1.226379 1.231350 1.240148 1.250137 1.257692 1.279717 1.299952 1.322262 1.327358 1.344601 1.360173 1.382435 1.415828 1.453164 1.463385 1.494282 1.535817 1.564337 1.613952 1.708626 1.814637 22.349570 22.416614 22.490348 22.533889 22.541397 22.589843 22.596157 22.603624 22.628843 22.647473 22.662693 22.668892 22.676916 22.684746 22.701027 22.711461 22.724872 22.729992 22.735888 22.744284 22.762155 22.780453 41.566209 41.569629 29.117069 29.117302 15.959624 15.956667 15.955304 15.958124 15.956879 15.956659 15.957284 15.955186 15.957462 15.948394 15.955867 15.957331 15.956677 15.955892 15.955620 15.954924 15.952817 15.957005 15.955483 15.957254 15.954913 15.956922 2.462189 2.621622 1.331845 1.436874 1.506485 1.380322 1.429290 1.565350 1.550536 1.536552 1.538702 1.474911 1.622478 1.475321 1.427536 1.406781 1.341853 1.473950 1.369115 1.329596 1.466130 1.401392 1.059933 1.192179 1.329511 1.061466 1.230236 1.124785 1.076624 1.157963 1.205697 1.189757 1.199416 1.156905 1.179151 1.145789 1.273169 1.403186 1.348513 1.226049 1.517898 1.281307 1.344634 1.262747 1.268189 1.379981 1.274410 1.269138 1.433255 1.355382 1.302683 1.365556 1.458343 1.279652 1.442927 1.516110 1.496894 1.471744 1.229882 1.513389 1.388560 1.564423 1.703179 2.326306 1.788189 1.405714 1.548337 1.411161 1.601195 1.317566 1.075522 1.231439 1.233233 1.224531 1.153133 1.256149 1.155120 1.361012 1.198171 1.198510 1.199569 1.134458 1.153754 1.324261 1.295355 1.159250 1.318627 1.201965 1.247375 1.358407 1.251115 1.424287 1.337061 1.324776 1.380557 1.374131 1.277755 1.317299 1.267189 1.382070 1.292087 1.233882 1.443234 1.310542 1.260017 1.622595 1.301204 1.269555 1.425612 1.378719 1.509562 1.536938 1.363128 1.579205 1.761829 1.461088 1.471156 1.481410 1.545663 1.674133 1.437035 1.551353 1.386782 1.588922 1.679568 1.606672 1.662466 1.722090 1.581020 1.746583 1.490053 2.175380 1.508390 2.037116 1.733926 1.950822 1.776469 2.119868 2.039811 1.983412 1.757190 1.912978 1.941599 2.218744 2.135381 1.945753 2.222908 2.219251 2.084215 2.393785 2.100040 2.118027 2.197223 2.150867 1.892048 1.985414 2.022303 1.950834 2.128206 2.030828 2.206274 2.298603 1.959896 2.106343 2.284894 2.431523 2.099559 2.360020 2.261284 2.300118 2.120956 1.908739 2.143130 2.091011 1.965342 2.050701 1.902583 2.000704 2.216072 2.054361 2.071319 2.026198 2.086748 2.070093 2.121961 2.341533 2.228237 2.207814 2.530725 2.396562 2.582896 2.799879 3.310122 2.662235 2.622595 2.483116 2.704938 2.927552 2.885688 2.749749 2.865459 2.819717 2.894626 3.052448 2.963714 3.092244 2.959711 3.022076 3.016064 2.916627 2.976158 2.963363 2.918062 2.802519 2.915138 2.951326 2.713783 2.712534 2.777451 2.858228 2.790352 2.799604 2.807146 2.828456 2.838107 2.824231 2.764936 2.817595 2.759343 2.890757 2.775696 2.799269 2.987150 2.822005 2.772202 2.966399 3.175947 3.213965 2.914685 2.939280 2.951004 3.038691 3.132332 3.172646 3.221816 3.434710 5.038330 5.155526 57.410286 57.398881 57.396246 57.407172 57.404989 57.412434 57.412608 57.406254 57.402070 57.393764 57.392489 57.393683 57.388745 57.388452 57.400467 57.393747 57.390722 57.397744 57.389117 57.398158 57.403680 57.433385 105.843151 105.843227 9.988448141717D+02 PT18026.300S Tue May 9 16:26:18 2017 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S 1.13227 0.85944 0.94057 0.91875 1.14700 1.04139 1.28147 0.38866 0.25159 0.46409 1.13247 0.85921 0.97375 0.84693 1.08449 1.27399 1.03548 0.20621 0.42468 0.37002 1.17437 0.81377 0.71795 0.57229 0.85509 0.85914 0.86202 -0.03296 -0.13334 -0.04861 1.17431 0.81388 0.71534 0.62572 0.87490 0.87387 0.87853 0.14738 0.08699 0.03545 1.17428 0.81393 0.71455 0.63937 0.86417 0.86126 0.90548 0.04914 -0.01810 0.15578 1.17428 0.81385 0.71527 0.71154 0.87706 0.87876 0.88387 0.08051 0.12998 0.10709 1.17437 0.81373 0.74223 0.52797 0.85184 0.83259 0.87487 0.09221 -0.01309 0.00188 1.17422 0.81408 0.71894 0.61576 0.90064 0.91899 0.87106 0.16019 0.23877 0.11001 1.17419 0.81394 0.71534 0.76100 0.89131 0.90950 0.90245 0.17427 0.24541 0.22281 1.17424 0.81405 0.72156 0.64316 0.87545 0.90759 0.90385 0.14944 0.28875 0.17449 1.17427 0.81390 0.71976 0.62934 0.88056 0.86857 0.89431 0.12298 0.03619 0.11894 1.17443 0.81386 0.75720 0.33830 0.84547 0.91823 0.80596 -0.19004 -0.15777 -0.03740 1.17424 0.81414 0.72142 0.64708 0.89071 0.89970 0.89212 0.11381 0.16074 0.17056 1.17422 0.81413 0.72272 0.62726 0.90245 0.90588 0.88126 0.10929 0.12594 0.17601 1.17418 0.81410 0.71930 0.70107 0.91868 0.89038 0.90232 0.21352 0.14696 0.17267 1.17447 0.81379 0.76150 0.37314 0.94151 0.88689 0.72570 -0.22175 -0.17526 0.13862 1.17423 0.81416 0.72166 0.62937 0.88216 0.88882 0.91188 0.10779 0.15490 0.17564 1.17417 0.81428 0.72261 0.70117 0.91278 0.89754 0.93000 0.20691 0.18618 0.21874 1.17448 0.81364 0.76611 0.15295 0.85575 0.87982 0.84561 0.08067 -0.00041 0.09192 1.17436 0.81411 0.74644 0.66663 0.89231 0.92142 0.83473 0.33137 0.17509 0.30426 1.17419 0.81411 0.72542 0.63436 0.90082 0.90900 0.90465 0.12758 0.19540 0.16601 1.17434 0.81389 0.74543 0.63239 0.93757 0.90303 0.80327 0.12372 0.22458 0.26460 1.17458 0.81386 0.79443 0.33425 0.87615 0.88172 0.73150 0.02748 0.05451 0.14310 1.17447 0.81397 0.73802 0.58331 0.83878 0.88917 0.86600 0.21428 0.23466 0.23437 0.52413 0.27172 0.52214 0.23819 0.51920 0.23305 0.52586 0.23011 0.52151 0.25326 0.51904 0.24993 0.51700 0.22020 0.51519 0.23065 0.51763 0.23078 0.52038 0.23623 0.51827 0.26170 0.51914 0.26735 0.51645 0.26395 0.52008 0.25886 0.51769 0.23713 0.51876 0.23209 0.51800 0.24275 0.51701 0.26910 0.51552 0.22403 0.51954 0.25902 0.51590 0.27114 0.49857 0.15855 0.51962 0.24269 0.51910 0.24634 0.51321 0.25086 0.51291 0.23941 0.51626 0.21307 0.50477 0.20855 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.425235 -0.207227 0.360276 -0.226368 -0.159852 -0.372214 0.101403 -0.522656 -0.810217 -0.652572 -0.258812 0.731773 -0.484522 -0.439154 -0.653195 0.581404 -0.460618 -0.764377 0.339469 -0.860727 -0.551547 -0.622823 0.168414 -0.587041 0.204156 0.239663 0.247750 0.244030 0.225234 0.231034 0.262802 0.254164 0.251586 0.243382 0.220029 0.213505 0.219598 0.221064 0.245181 0.249153 0.239248 0.213894 0.260458 0.221446 0.212968 0.342878 0.237685 0.234560 0.235928 0.247675 0.270666 0.286680 0.00000 -9.92622 -9.92528 -9.92016 -9.91895 -9.91855 -9.91833 -9.91430 -9.91279 -9.91017 -9.90894 -9.90820 -9.90778 -9.90476 -9.90467 -9.90316 -9.90078 -9.89345 -9.89337 -9.87463 -0.93734 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S 1.13240 0.85932 0.94866 0.93505 1.10244 1.10339 1.21642 0.39489 0.32986 0.41374 1.13255 0.85914 0.97682 0.86683 1.05364 1.27443 1.03222 0.22625 0.43614 0.37684 1.17443 0.81377 0.71672 0.59435 0.84665 0.85232 0.85105 -0.00181 -0.08712 -0.04578 1.17436 0.81390 0.71560 0.63801 0.86677 0.86528 0.86921 0.13075 0.06659 0.03762 1.17432 0.81395 0.71382 0.65193 0.86029 0.85484 0.89829 0.03678 -0.00662 0.14393 1.17432 0.81387 0.71425 0.71715 0.87010 0.87246 0.87731 0.07777 0.12646 0.11440 1.17449 0.81372 0.74065 0.56330 0.82074 0.82766 0.86106 0.05839 0.02282 0.00540 1.17428 0.81411 0.71927 0.64012 0.88849 0.91630 0.85826 0.14708 0.23477 0.11281 1.17423 0.81397 0.71450 0.76123 0.88474 0.90329 0.89531 0.16582 0.23878 0.21549 1.17430 0.81408 0.72098 0.66448 0.86402 0.89659 0.89785 0.13408 0.24072 0.18059 1.17431 0.81391 0.71853 0.64165 0.87482 0.86455 0.88462 0.11703 0.03519 0.12309 1.17446 0.81388 0.75620 0.36238 0.83685 0.91257 0.80375 -0.16099 -0.15966 -0.04049 1.17429 0.81417 0.71989 0.66633 0.88097 0.89396 0.88331 0.11186 0.15783 0.17203 1.17428 0.81415 0.72154 0.64210 0.89056 0.90026 0.86961 0.09882 0.12952 0.17171 1.17423 0.81413 0.71806 0.71532 0.91222 0.88316 0.89246 0.20779 0.14797 0.16673 1.17452 0.81381 0.76200 0.40543 0.92610 0.88179 0.71911 -0.21026 -0.16677 0.14082 1.17427 0.81418 0.72058 0.64590 0.87639 0.88533 0.90286 0.11112 0.15574 0.16170 1.17423 0.81433 0.72163 0.71010 0.89225 0.89414 0.92459 0.19047 0.19451 0.21068 1.17451 0.81373 0.76602 0.20528 0.83717 0.87053 0.84639 0.10077 0.01407 0.07479 1.17440 0.81414 0.74536 0.68027 0.88169 0.91417 0.83196 0.31902 0.17290 0.30463 1.17425 0.81414 0.72324 0.65890 0.89070 0.90005 0.89416 0.12927 0.19504 0.15716 1.17438 0.81393 0.74498 0.63535 0.92320 0.89805 0.80192 0.11248 0.21094 0.26437 1.17465 0.81390 0.79291 0.35004 0.85944 0.87561 0.72252 0.02666 0.05557 0.14829 1.17450 0.81403 0.74100 0.58517 0.81855 0.87944 0.86337 0.22409 0.23395 0.23457 0.51756 0.30248 0.51800 0.24348 0.51548 0.24789 0.52047 0.25157 0.51625 0.26495 0.51370 0.25640 0.51267 0.23678 0.51071 0.23936 0.51363 0.24050 0.51357 0.25597 0.51398 0.26953 0.51406 0.27839 0.51454 0.29777 0.51520 0.26822 0.51352 0.24423 0.51254 0.24396 0.51389 0.24637 0.51210 0.28494 0.50960 0.22893 0.51250 0.28000 0.51137 0.28051 0.49056 0.18135 0.51399 0.25498 0.51354 0.25602 0.50682 0.26976 0.50900 0.24404 0.51104 0.23236 0.49970 0.21314 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436178 -0.234865 0.285420 -0.178091 -0.141520 -0.358088 0.111781 -0.505491 -0.767386 -0.587686 -0.247710 0.701050 -0.474620 -0.412564 -0.632080 0.553457 -0.448059 -0.726926 0.296739 -0.838530 -0.536911 -0.579597 0.180414 -0.568670 0.179957 0.238518 0.236627 0.227963 0.218807 0.229903 0.250545 0.249931 0.245869 0.230459 0.216489 0.207545 0.187684 0.216577 0.242253 0.243498 0.239735 0.202963 0.261473 0.207506 0.208121 0.328093 0.231031 0.230432 0.223421 0.246958 0.256594 0.287159 0.00000 1.19127909e+00 -4.61211884e-01 5.39249468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0279 -1.1723 1.3706 3.5244 -201.1357 -133.6180 -140.5861 4.2635 -7.2504 -4.5820 -42.6891 24.8286 17.8605 4.2635 -7.2504 -4.5820 217.7118 -19.5114 -8.8181 1.8624 14.1077 52.0284 10.6037 5.0443 -1.4260 -18.7128 -10490.6573 -1819.7046 -1365.9426 223.7262 -442.8533 -47.8864 -18.7117 -92.4274 -30.6874 -1500.7938 -1524.0960 -523.9378 -107.4518 -49.0192 20.2848 0 -1004.1289378 4.353E-9 5.033E-5 -31.7383105,18.4594696,13.2788409,3.1697921,-5.3905288,-3.4066297 C01 [X(C22H28O2)] 1.1912791 -0.4612119 0.5392495 @ 0.000137213 -0.000062636 0.000075229 -0.000000100 0.000011167 0.000044491 0.000138469 -0.000208386 -0.000073345 -0.000006689 0.000052675 -0.000010644 0.000019702 0.000005841 -0.000000785 0.000009719 -0.000019331 0.000009548 -0.000253523 0.000177784 -0.000009003 -0.000060145 -0.000039356 0.000050545 -0.000029233 0.000058673 0.000089265 0.000109559 0.000022088 -0.000046567 0.000035725 -0.000042773 0.000048404 0.000018644 -0.000089598 -0.000035688 0.000013383 0.000002195 -0.000029038 0.000005604 0.000056288 -0.000044726 0.000005867 -0.000006654 -0.000008069 -0.000008299 0.000014361 -0.000010936 0.000032571 0.000036582 0.000034757 -0.000051330 0.000002105 -0.000095216 -0.000045158 -0.000129916 0.000097850 -0.000011807 0.000068423 0.000006990 0.000005214 -0.000007238 -0.000028903 0.000034795 -0.000057076 0.000083677 -0.000118652 -0.000002564 -0.000134786 0.000037385 0.000099615 -0.000060891 0.000002734 0.000001591 0.000022093 0.000001376 0.000007646 0.000024655 -0.000008079 0.000007663 0.000010053 -0.000022813 0.000010369 -0.000003043 -0.000010355 -0.000014531 -0.000017033 -0.000017045 -0.000003042 -0.000053675 0.000029590 0.000023460 0.000009864 0.000014661 0.000012839 -0.000037069 -0.000007944 0.000020514 -0.000022554 0.000007933 0.000004443 -0.000029375 -0.000012249 -0.000009094 0.000019577 0.000016542 -0.000022662 0.000010045 0.000014503 -0.000013205 0.000003123 -0.000041748 -0.000005309 0.000005588 -0.000013735 -0.000031955 -0.000008841 0.000013212 -0.000006491 -0.000014247 0.000012571 0.000006787 0.000003278 -0.000015171 -0.000003368 0.000009574 0.000036842 -0.000019135 -0.000006329 -0.000020380 0.000002974 0.000012278 0.000049368 0.000017321 0.000074159 -0.000009675 0.000027845 -0.000003796 -0.000021375 0.000000339 0.000021524 0.000013069 0.000009584 0.000005267 -0.000003948 0.000003441 0.000018396 -0.000025349 0.000018473 0.000014386 -0.000012338 -0.000005733 -0.000008396 0.000010890 0.000016967 -0.000011661 296.2341999999998 AuxInfo=1/0/N:18,24,20,14,19,15,21,13,17,8,10,22,9,12,16,23,11,5,4,6,3,7,2,1/CRV:2.2,3.3,5.2,12.3,14.3,15.3,16.3,23.1/rA:52OO1CCCCCCCCCC3CCCC3CCC2C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s4;s3;s7s8;s6;s6s9;s5;s3;s13;s11s15;s11;s14;s7;s12;s17;s16;s2s21s22;s19;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000040976 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:18,24,20,14,19,15,21,13,17,8,10,22,9,12,16,23,11,5,4,6,3,7,2,1/CRV:2.2,3.3,5.2,12.3,14.3,15.3,16.3,23.1/rA:52OO1CCCCCCCCCC3CCCC3CCC2C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s4;s3;s7s8;s6;s6s9;s5;s3;s13;s11s15;s11;s14;s7;s12;s17;s16;s2s21s22;s19;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30003.inp" -scrdir="/scratch/" chk=000040976-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 000040976 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000259 0.000064 0.020390 0.004273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.426463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.1418876820 296 688 296 88 88 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 C22H28O2 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 0 296.2341999999998 AuxInfo=1/0/N:18,24,20,14,19,15,21,13,17,8,10,22,9,12,16,23,11,5,4,6,3,7,2,1/CRV:2.2,3.3,5.2,12.3,14.3,15.3,16.3,23.1/rA:52OO1CCCCCCCCCC3CCCC3CCC2C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s4;s3;s7s8;s6;s6s9;s5;s3;s13;s11s15;s11;s14;s7;s12;s17;s16;s2s21s22;s19;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4810669 0.1463980 0.1390008 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= 20100 NPrTT= 101164 LenC2= 18020 LenP2D= 57372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.02D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1003.64337691259 -1003.81613317779 -0.172756265202 -1003.96977775615 -0.153644578356 -1000.85242963652 3.117348119627 -1003.79360369450 -2.941174057974 -1004.11743903512 -0.323835340625 -1004.12671919537 -0.009280160251 -1004.12762589557 -0.000906700193 -1004.12849586764 -0.000869972078 -1004.12850846972 -0.000012602076 -1004.12894678683 -0.000438317109 -1004.12895601366 -0.000009226829 -1004.12895120066 0.000004812997 -1004.12895788163 -0.000006680964 -1004.12895809739 -0.000000215759 -1004.12895812121 -0.000000023828 -1004.12895812159 -0.000000000382 -1004.12895812168 -0.000000000086 -1004.12895812172 -0.000000000038 -1004.12895812171 0.000000000006 -1004.12895812 20 9.988447191796e+02 -6.682517154219e+03 2.505401589235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 939523276 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= 810000000 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= 1.83D-14 1.00D-09 XBig12= 4.31D+02 1.11D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.05D+02 3.91D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 5.00D-01 6.82D-02. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.01D-04 1.16D-03. 79 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.85D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.78D-12 7.56D-08. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.20D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 712 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.409 -8.324 222.581 -0.143 7.556 189.807 476.164 -1.836 405.871 2.431 22.960 341.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11969S Tue May 9 17:16:38 2017 -18.76731 -18.73983 -9.98621 -9.97579 -9.93665 -9.92622 -9.92527 -9.92016 -9.91896 -9.91856 -9.91833 -9.91430 -9.91279 -9.91017 -9.90894 -9.90820 -9.90778 -9.90476 -9.90467 -9.90316 -9.90078 -9.89345 -9.89338 -9.87463 -0.93734 -0.93159 -0.80410 -0.77984 -0.74249 -0.73533 -0.70896 -0.70265 -0.69033 -0.66931 -0.65927 -0.64724 -0.63530 -0.60915 -0.58432 -0.56579 -0.55517 -0.55313 -0.53129 -0.51705 -0.49734 -0.47952 -0.47136 -0.46128 -0.44666 -0.44343 -0.44145 -0.43170 -0.41779 -0.41596 -0.40679 -0.40201 -0.40029 -0.39176 -0.38001 -0.37364 -0.36200 -0.36031 -0.35914 -0.35538 -0.34677 -0.34368 -0.34166 -0.33646 -0.33481 -0.32583 -0.32235 -0.31533 -0.30924 -0.30316 -0.29712 -0.29510 -0.28753 -0.28652 -0.28377 -0.27842 -0.27193 -0.26351 -0.24969 -0.24435 -0.23248 -0.22193 -0.21872 -0.18694 -0.08717 -0.03203 -0.01784 0.00047 0.01328 0.03307 0.04967 0.06583 0.07471 0.07711 0.08660 0.08773 0.09590 0.09894 0.09993 0.10404 0.10677 0.11342 0.11721 0.12420 0.12500 0.12914 0.13317 0.13601 0.13642 0.14479 0.14948 0.15123 0.15958 0.16084 0.16264 0.16600 0.16989 0.17289 0.17514 0.17637 0.17901 0.18259 0.18642 0.19216 0.19698 0.20236 0.20283 0.21156 0.21352 0.21760 0.22224 0.22502 0.22754 0.23166 0.23964 0.24806 0.25513 0.25656 0.26065 0.26876 0.27214 0.27970 0.28143 0.28962 0.29722 0.30033 0.30306 0.31074 0.31788 0.32064 0.32278 0.33329 0.33702 0.34399 0.35334 0.35618 0.36627 0.36892 0.37090 0.37426 0.37562 0.38638 0.39664 0.39911 0.40316 0.41194 0.41647 0.42859 0.43558 0.43861 0.44400 0.44792 0.45786 0.46482 0.46907 0.47512 0.48183 0.48562 0.49378 0.50607 0.51014 0.51906 0.52055 0.52853 0.53535 0.54576 0.54964 0.55773 0.56645 0.57323 0.58710 0.59214 0.60470 0.61435 0.61739 0.62544 0.64720 0.65545 0.66761 0.67635 0.68959 0.70364 0.71764 0.72725 0.73544 0.75204 0.77633 0.79440 0.80220 0.82480 0.84263 0.84888 0.85618 0.86364 0.87725 0.88128 0.89409 0.90383 0.91072 0.92142 0.93556 0.94229 0.95253 0.95965 0.96509 0.97106 0.99247 1.00475 1.01010 1.01771 1.02809 1.04302 1.07298 1.07985 1.09086 1.09245 1.11073 1.11884 1.13031 1.13122 1.13728 1.15418 1.16294 1.18214 1.18950 1.19896 1.21487 1.22638 1.23135 1.24015 1.25014 1.25769 1.27972 1.29995 1.32227 1.32736 1.34460 1.36018 1.38243 1.41583 1.45317 1.46338 1.49427 1.53582 1.56433 1.61396 1.70863 1.81464 22.34957 22.41662 22.49035 22.53389 22.54140 22.58984 22.59616 22.60362 22.62884 22.64747 22.66269 22.66889 22.67691 22.68474 22.70102 22.71146 22.72487 22.72999 22.73589 22.74428 22.76215 22.78045 41.56621 41.56963 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436153 -0.234864 0.285601 -0.178405 -0.141482 -0.357906 0.111677 -0.505368 -0.767270 -0.587657 -0.247608 0.700846 -0.474563 -0.412638 -0.632081 0.553437 -0.448029 -0.726901 0.296784 -0.838515 -0.537018 -0.579596 0.180425 -0.568686 0.179980 0.238523 0.236577 0.227933 0.218806 0.229898 0.250538 0.249922 0.245867 0.230415 0.216466 0.207540 0.187686 0.216573 0.242246 0.243498 0.239735 0.202954 0.261464 0.207502 0.208121 0.328088 0.231040 0.230428 0.223451 0.246981 0.256580 0.287161 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.108065 -0.234864 0.285601 0.001575 0.097041 -0.121330 0.111677 -0.058630 -0.286834 -0.091868 -0.017194 0.700846 -0.050557 -0.008378 -0.146337 0.553437 -0.005340 -0.049814 0.296784 -0.377047 -0.066586 -0.323017 0.180425 -0.281525 0.00000 -1.20189543e+00 -4.73423186e-01 -5.04129982e-01 2.88409225e+02 -8.32396679e+00 2.22581123e+02 -1.43227824e-01 7.55569394e+00 1.89806886e+02 -11.8471 0.0006 0.0006 0.0007 6.8074 11.2896 29.4550 50.2878 55.3056 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 29.3202 50.1554 55.2176 68.5879 98.9259 117.8707 118.1540 125.4563 142.2373 163.9869 172.8046 185.6419 201.0102 202.6741 223.7963 232.7140 239.2230 267.3583 298.7653 304.0462 326.0143 338.7218 363.1672 379.4518 389.1253 397.9374 413.6677 433.2341 462.0282 484.6259 494.2088 504.4299 509.2373 529.1291 543.1980 577.7583 587.0963 611.5329 622.1272 634.2578 652.0287 669.7186 696.8159 724.7444 731.3785 761.6949 768.4832 804.7880 810.6071 816.7682 838.1557 849.9701 865.6898 888.3754 903.5287 917.2116 930.3535 942.2088 948.7400 970.8957 971.9417 983.0104 991.5852 998.7579 1002.0954 1014.4856 1027.6538 1029.9968 1043.6284 1054.7828 1065.1989 1080.5050 1099.0077 1106.8697 1118.0879 1127.1664 1141.9716 1144.3737 1169.5380 1179.9330 1186.2966 1202.2298 1212.8522 1216.3785 1223.5872 1236.3544 1252.9741 1265.9399 1269.8060 1283.1613 1286.9786 1287.1856 1292.3696 1301.4228 1303.2366 1312.2359 1318.5060 1321.9890 1331.2767 1332.5370 1339.3642 1341.8550 1348.8757 1352.5643 1362.4301 1371.3211 1391.6205 1435.8267 1441.2621 1456.5574 1460.1293 1463.2436 1465.0652 1469.8129 1470.3344 1477.4954 1487.9332 1492.8674 1585.7445 1623.9007 1659.9254 2145.0125 2908.5031 2936.3085 2955.5083 2966.8989 2968.8435 2969.1456 2978.4670 2980.1809 2981.3543 2982.7519 2985.7695 3013.0838 3026.8560 3027.9762 3031.0235 3042.4769 3057.5494 3058.2923 3066.3238 3067.1780 3070.9712 3081.7180 3090.2051 3099.7963 3119.9375 3183.0619 3430.4597 3532.5599 6.5178 4.2667 3.1981 2.7105 3.5887 3.1748 3.2968 3.7855 3.3088 2.5846 3.9295 3.1219 2.8840 1.1169 1.4751 3.0385 2.2646 2.5569 2.4900 2.9988 3.3069 2.9153 3.5444 3.3936 4.4997 3.5023 3.1448 3.5599 3.4918 3.3446 2.9480 3.4278 3.5958 2.7975 3.5561 3.1833 6.0665 3.6248 2.9614 1.3688 4.0952 1.2578 1.4238 1.7920 2.0654 2.1904 1.6151 1.9708 2.5977 2.7165 2.1590 2.5774 2.1303 2.2305 1.5929 2.4281 2.4341 1.8014 1.7141 1.9773 2.9104 1.7759 1.9154 2.5659 2.4361 2.2318 2.2866 3.0016 1.8977 2.8161 2.2498 1.9373 2.0071 2.1217 1.7859 1.6161 1.4429 2.3010 1.8914 1.5569 1.8991 1.3509 1.5360 1.5218 1.4150 1.2968 1.3607 1.5545 1.3276 1.6552 1.2827 1.6159 1.3607 1.9103 1.4212 1.3540 1.5596 1.3834 1.4862 1.6546 1.6107 1.5143 1.6520 1.7023 1.4174 1.3359 1.2029 1.1724 1.0835 1.0876 1.0730 1.0901 1.0863 1.0860 1.0768 1.0499 1.0545 1.0810 9.9985 7.6817 5.3647 6.0570 1.0819 1.0781 1.0798 1.0737 1.0672 1.0698 1.0625 1.0614 1.0638 1.0694 1.0377 1.0608 1.0987 1.0634 1.0980 1.0998 1.0969 1.0933 1.1016 1.0947 1.0986 1.0625 1.1027 1.1000 1.0913 1.1137 1.1596 1.0656 0.0033 0.0063 0.0057 0.0075 0.0207 0.0260 0.0271 0.0351 0.0394 0.0410 0.0691 0.0634 0.0687 0.0270 0.0435 0.0970 0.0764 0.1077 0.1310 0.1633 0.2071 0.1971 0.2754 0.2879 0.4014 0.3268 0.3171 0.3937 0.4392 0.4628 0.4242 0.5139 0.5494 0.4615 0.6182 0.6261 1.2320 0.7987 0.6753 0.3244 1.0258 0.3324 0.4073 0.5546 0.6509 0.7488 0.5620 0.7521 1.0057 1.0677 0.8936 1.0971 0.9406 1.0371 0.7662 1.2035 1.2413 0.9422 0.9091 1.0981 1.6199 1.0111 1.1096 1.5081 1.4413 1.3533 1.4227 1.8762 1.2178 1.8460 1.5040 1.3326 1.4283 1.5315 1.3154 1.2098 1.1087 1.7754 1.5243 1.2771 1.5747 1.1504 1.3312 1.3266 1.2482 1.1679 1.2586 1.4678 1.2612 1.6057 1.2518 1.5774 1.3390 1.9063 1.4222 1.3737 1.5974 1.4245 1.5519 1.7311 1.7024 1.6065 1.7710 1.8348 1.5501 1.4802 1.3726 1.4240 1.3260 1.3595 1.3478 1.3752 1.3738 1.3823 1.3715 1.3504 1.3755 1.4195 14.8133 11.9351 8.7091 16.4198 5.3922 5.4767 5.5574 5.5686 5.5423 5.5565 5.5537 5.5543 5.5713 5.6054 5.4504 5.6742 5.9305 5.7446 5.9434 5.9980 6.0420 6.0247 6.1026 6.0678 6.1041 5.9452 6.2043 6.2275 6.2589 6.6485 8.0402 7.8349 3.1661 2.4841 0.4706 0.1012 0.1659 0.4927 1.0329 0.2067 0.0438 4.3364 3.2829 1.7110 0.8633 126.3625 1.3680 0.5496 2.8270 1.3748 0.3756 1.3868 1.7905 0.3810 6.8088 0.1291 4.4519 2.1634 3.5939 1.8581 3.4390 1.1304 5.9563 4.3188 1.8903 0.7390 2.4198 10.0058 1.3743 2.3484 2.4494 70.7873 0.6584 54.9339 4.4711 4.8831 12.2970 4.7089 11.9168 8.9283 3.0440 3.7860 3.5926 11.6554 13.4542 6.6077 14.3176 6.9353 18.5692 17.4832 75.7981 8.6746 10.5875 0.1747 11.5492 7.0143 3.7710 5.9517 33.5451 3.7778 8.7102 3.0108 10.2169 4.4161 8.4421 6.8666 3.7895 9.5371 12.7316 7.3212 15.2266 2.6931 9.2112 7.1850 6.2075 22.1019 1.5400 1.8475 9.0702 49.5196 9.3674 8.7886 2.7918 5.0853 7.8201 8.4915 4.9070 14.0882 12.4862 4.4985 17.4440 12.0808 5.1344 10.4393 0.2004 8.9711 1.5775 8.0520 14.0582 7.6421 13.9221 22.9722 3.6741 9.9905 11.6433 8.8615 6.4690 7.5318 9.7571 13.0571 171.5374 202.1773 24.2731 1.4401 43.4555 4.8344 25.3793 7.6458 29.5021 9.4819 8.2354 22.9625 43.8975 84.1147 25.0210 40.3124 29.1512 33.0828 21.4467 36.5208 23.5829 22.0675 8.3569 17.4991 46.8243 7.7548 33.5295 24.6783 10.2079 20.8625 68.8202 6.8142 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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