Gaussian 09 GINC-KIMIK2125 CBGUSER 000038183 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2521999999998 1 1 AuxInfo=1/0/N:9,10,11,4,5,6,22,25,18,19,23,24,7,15,16,20,21,8,3,13,17,12,14,2,1/E:(1,2,3)(4,5,6)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3,24.4,25.1/rA:57O1N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s12;s1s12;s13;s13;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3075.inp" -scrdir="/scratch/" chk=000038183.chk nprocshared=8 mem=31GB #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 000038183 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 16 14 12 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 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R56 R57 R58 1 2 2 2 2 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 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 14 3 4 5 6 7 26 27 9 28 29 10 30 31 11 32 33 8 34 35 12 36 37 39 40 41 42 43 44 45 46 47 13 14 38 15 16 17 18 48 19 49 20 21 22 50 22 51 23 52 24 53 54 25 55 25 56 57 1.2301 1.4818 1.5357 1.5357 1.5357 1.5244 1.094 1.0943 1.5131 1.0927 1.0941 1.5131 1.0928 1.0929 1.5131 1.093 1.0939 1.5354 1.0927 1.0933 1.548 1.0982 1.0976 1.092 1.0921 1.0976 1.0925 1.0918 1.0976 1.0915 1.0915 1.0984 1.5192 1.5364 1.0985 1.395 1.3949 1.4909 1.395 1.0867 1.395 1.0845 1.395 1.395 1.3946 1.086 1.395 1.086 1.3949 1.0842 1.395 1.0868 1.0861 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 26 2 2 2 9 9 28 2 2 2 10 10 30 2 2 2 11 11 32 3 3 3 8 8 34 7 7 7 12 12 36 4 4 4 39 39 40 5 5 5 42 42 43 6 6 6 45 45 46 8 8 8 13 13 14 12 12 15 1 1 12 13 13 18 13 13 19 14 14 20 15 15 22 16 16 22 17 17 23 17 17 24 18 18 19 20 20 25 21 21 25 23 23 24 2 2 2 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 6 5 6 6 7 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 13 14 38 14 38 38 15 16 16 12 17 17 18 48 48 19 49 49 20 21 21 22 50 50 22 51 51 23 52 52 24 53 53 19 54 54 25 55 55 25 56 56 24 57 57 110.89 110.8727 110.8831 108.025 108.0208 108.0273 110.6591 110.7415 108.7962 112.8437 106.5348 107.0365 109.2266 111.0968 107.9863 113.964 106.6999 107.5987 109.2263 109.0256 110.3436 106.4524 113.4527 108.1868 109.2292 110.2273 108.4417 113.7508 106.9602 108.0523 113.2827 111.0707 111.7825 106.5092 106.2629 107.5734 112.99 107.8985 109.6714 109.566 110.357 106.0966 114.2863 114.196 107.8184 109.5226 105.0582 105.1178 113.8278 114.4209 107.9037 109.5489 105.2045 105.1297 114.8815 114.7603 107.2555 109.9479 104.3821 104.4863 111.8262 110.5055 107.4358 111.0001 108.365 107.5216 119.9947 120.0018 120.0034 122.1596 118.2202 119.6127 119.9982 120.6634 119.3384 119.9926 122.5919 117.4039 119.9981 120.006 119.9959 120.0003 119.9975 120.0021 119.9982 120.0331 119.9681 119.9999 122.3258 117.6721 119.9945 121.0333 118.9714 120.0072 120.0031 119.9896 120.0037 120.0236 119.9726 120.0054 120.0077 119.9869 120.0006 119.9964 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 14 14 38 38 8 8 13 13 38 38 12 12 16 16 12 12 15 15 1 1 12 12 13 13 48 48 13 13 49 49 14 14 21 21 14 14 20 20 15 15 50 50 16 16 51 51 17 17 52 52 17 17 53 53 20 20 55 55 21 21 56 56 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 26 27 7 26 27 7 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 8 34 35 8 34 35 8 34 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 12 36 37 12 36 37 12 36 37 13 14 38 13 14 38 13 14 38 15 16 15 16 15 16 1 17 1 17 1 17 18 48 18 48 19 49 19 49 20 21 20 21 22 50 22 50 22 51 22 51 23 52 23 52 24 53 24 53 19 54 19 54 18 54 18 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 57 179.9961 54.0913 -63.2845 59.9961 -65.9087 176.7155 -60.0023 174.0929 56.7171 61.6912 -171.7527 -53.9794 -176.6245 -50.0684 67.7049 -60.0032 66.5529 -175.6738 58.3122 174.2592 -67.0575 -63.3828 52.5642 171.2475 -179.9999 -64.0529 54.6305 -178.3228 -52.6526 65.4467 -56.6241 69.046 -172.8546 59.9956 -174.3342 -56.2349 -179.5988 60.5785 -59.5807 -54.8807 -174.7034 65.1374 62.2931 -57.5297 -177.6889 -61.9801 65.2262 -178.3662 173.1174 -59.6762 56.7313 54.5112 -178.2825 -61.8749 -64.2921 62.7398 179.3506 178.1285 -54.8396 61.7712 59.2561 -173.712 -57.1012 -63.9429 64.9641 -179.4591 172.4467 -58.6463 56.9305 53.2277 -177.8652 -62.2885 -176.4813 62.2326 -52.91 -54.0858 -175.3719 69.4855 60.4017 -60.8844 -176.0269 -163.4394 72.3703 -44.6541 -43.1015 -167.2917 75.6838 73.3682 -50.822 -167.8464 86.1196 -93.9125 -149.9675 30.0004 -32.1131 147.8547 35.9293 -145.0874 -88.7336 90.2496 152.9007 -28.116 179.9903 -0.1013 0.0225 179.9308 -179.9808 1.2892 -0.0129 -178.743 149.0235 -31.0049 -29.9996 149.972 -0.0165 179.9532 -179.926 0.0437 -0.0026 -179.71 178.7921 -0.9153 179.9852 -0.5725 0.0136 179.4558 -179.9828 -0.302 -0.0112 179.6696 0.0009 179.9313 -179.9688 -0.0384 0.0087 -179.9218 179.7163 -0.2142 -0.009 179.8726 -179.4768 0.4048 0.0043 179.9287 -179.6831 0.2413 0.0021 179.9919 -179.8796 0.1102 0.0003 -179.9896 -179.9241 0.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 19403 LenP2D= 58695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.74D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00237 0.00279 0.00357 0.00425 0.00464 0.00537 0.00579 0.00594 0.00619 0.00640 0.00860 0.00973 0.01499 0.01823 0.02112 0.02123 0.02144 0.02153 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02162 0.02166 0.02196 0.03367 0.03406 0.03459 0.03543 0.03729 0.03922 0.04028 0.04488 0.04742 0.04812 0.04821 0.04856 0.04885 0.04984 0.05023 0.05193 0.05230 0.05260 0.05346 0.05536 0.05979 0.05984 0.06001 0.06152 0.06381 0.07706 0.08347 0.08786 0.08873 0.08932 0.09106 0.11705 0.12240 0.12327 0.12508 0.12540 0.12711 0.14962 0.15069 0.15459 0.15857 0.15939 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16015 0.16064 0.16093 0.16135 0.16372 0.17632 0.19374 0.21366 0.21560 0.21992 0.22000 0.22000 0.22042 0.22796 0.23192 0.23543 0.23609 0.24300 0.24898 0.25187 0.25963 0.26639 0.27483 0.28650 0.28963 0.29750 0.30130 0.30521 0.30545 0.30811 0.31068 0.31367 0.32353 0.33358 0.33655 0.33844 0.33911 0.33919 0.33951 0.33959 0.34034 0.34335 0.34359 0.34391 0.34429 0.34453 0.34469 0.34488 0.34512 0.34558 0.34584 0.34625 0.34649 0.34700 0.34981 0.35023 0.35181 0.35213 0.35263 0.35265 0.35272 0.35274 0.35277 0.35298 0.35449 0.35708 0.36587 0.39891 0.42229 0.42300 0.42445 0.42568 0.45854 0.46161 0.46442 0.46476 0.46481 0.46564 0.46678 0.47761 0.88126 RFO step: Lambda=-2.68177686D-07. 1 2 3 0.00176329 0.00000135 0.00000000 0.00000063 0.00000008 0.00000008 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 R56 R57 R58 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 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 2.40635 2.93808 2.93247 2.92982 2.93772 2.90497 2.08595 2.08350 2.89868 2.08428 2.08251 2.89835 2.08311 2.08283 2.89644 2.08237 2.08149 2.93324 2.08299 2.09127 2.93500 2.09070 2.09021 2.08289 2.08295 2.08704 2.08341 2.08291 2.08696 2.08346 2.08344 2.08702 2.90445 2.93427 2.09614 2.67876 2.68021 2.82169 2.66978 2.07492 2.66871 2.07306 2.68974 2.69109 2.67197 2.07001 2.67216 2.06994 2.66385 2.06682 2.65908 2.06889 2.06944 2.67410 2.06893 2.67714 2.06915 2.06995 1.89874 1.93535 1.89235 1.90161 1.93617 1.89990 2.02587 1.85825 1.84238 1.93870 1.90502 1.88705 2.01653 1.85457 1.84798 1.93332 1.92167 1.88330 2.01613 1.85335 1.84779 1.92241 1.93226 1.88568 2.01780 1.85050 1.85003 1.93619 1.92731 1.87434 1.90346 1.92783 1.94506 1.87814 1.91399 1.89415 1.98067 1.92804 1.90587 1.89331 1.87491 1.87764 1.97387 1.97428 1.87728 1.90104 1.86398 1.86690 1.97260 1.97524 1.87754 1.90238 1.86689 1.86260 1.97831 1.97690 1.87371 1.90167 1.86111 1.86484 1.91471 1.93037 1.90199 1.94082 1.88556 1.88929 2.10043 2.10439 2.07734 2.08205 2.10854 2.09259 2.10478 2.09086 2.08754 2.10187 2.09321 2.08804 2.14386 2.06094 2.07834 2.09548 2.09286 2.09484 2.09849 2.09143 2.09325 2.09940 2.10387 2.07968 2.10395 2.06512 2.11410 2.08841 2.09704 2.09773 2.09690 2.09294 2.09332 2.09345 2.09594 2.09379 2.09432 2.09386 2.09499 3.00696 0.83911 -1.16400 0.91595 -1.25189 3.02818 -1.16892 2.94642 0.94330 1.13402 -2.99748 -0.99772 -3.03732 -0.88564 1.11412 -0.94609 1.20559 -3.07784 1.00190 3.13835 -1.14301 -1.08739 1.04906 3.05089 3.08224 -1.06449 0.93733 -3.04126 -0.88814 1.10060 -0.95731 1.19581 -3.09864 1.13494 -2.99512 -1.00639 2.95163 0.89098 -1.21602 -1.20584 3.01670 0.90971 0.87325 -1.18740 2.98880 -1.07325 1.09840 -3.12710 3.10035 -1.01118 1.04651 1.01865 -3.09289 -1.03520 -1.04238 1.13084 -3.09924 3.14158 -0.96838 1.08472 1.05711 -3.05285 -0.99975 -1.08867 1.08961 -3.13923 3.08715 -1.01776 1.03659 1.01115 -3.09376 -1.03941 -2.89404 1.25853 -0.80310 -0.80239 -2.93301 1.28854 1.25478 -0.87583 -2.93747 -3.00973 1.12626 -0.94863 -0.85993 -3.00712 1.20117 1.16499 -0.98220 -3.05709 1.74676 -1.34562 -2.39542 0.79539 -0.32452 2.86629 0.21007 -2.92831 -1.92188 1.22292 2.29265 -0.84574 -3.09371 0.04564 -0.00058 3.13878 3.09741 -0.05665 0.00439 3.13352 -3.12889 0.00284 0.00945 3.14117 -0.00260 -3.14106 3.14122 0.00276 -0.00504 3.13197 -3.13421 0.00281 3.12695 -0.03819 -0.00468 3.11336 -3.12834 0.01806 0.00377 -3.13302 0.00198 -3.13533 3.14044 0.00313 0.00182 3.13913 -3.13519 0.00212 0.00174 3.13558 -3.11662 0.01721 0.00010 -3.13787 3.13675 -0.00122 0.00218 3.13819 -3.13166 0.00436 -0.00310 -3.13911 3.13488 -0.00113 0.00009 0.00000 -0.00004 -0.00010 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00005 -0.00017 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00006 0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00001 -0.00010 0.00002 0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 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0.00011 0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00002 0.00003 0.00002 0.00005 0.00002 0.00005 0.00001 0.00001 0.00010 -0.00015 -0.00015 -0.00011 0.00029 0.00002 -0.00050 -0.00010 0.00005 0.00024 0.00006 0.00029 0.00008 -0.00001 0.00005 -0.00002 -0.00008 -0.00003 0.00005 -0.00010 0.00015 0.00000 -0.00014 0.00005 0.00032 0.00005 -0.00004 -0.00016 -0.00014 -0.00004 0.00008 -0.00023 -0.00001 0.00003 0.00008 0.00006 0.00011 0.00020 0.00015 -0.00023 0.00011 -0.00037 -0.00003 0.00012 0.00009 0.00002 -0.00005 -0.00018 0.00034 0.00014 -0.00008 -0.00020 -0.00014 -0.00010 0.00007 0.00013 -0.00012 0.00006 -0.00002 -0.00015 -0.00025 0.00021 -0.00017 0.00000 -0.00002 0.00024 0.00012 -0.00020 0.00009 -0.00004 0.00011 -0.00007 -0.00006 -0.00009 0.00015 -0.00003 0.00018 -0.00015 0.00012 -0.00002 -0.00010 0.00001 0.00007 -0.00007 -0.00003 0.00001 0.00001 0.00004 0.00016 -0.00020 0.00009 -0.00012 0.00003 0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00006 -0.00001 0.00006 -0.00010 0.00000 -0.00030 0.00006 0.00017 -0.00013 0.00022 0.00033 0.00003 0.00083 0.00085 0.00084 0.00064 0.00066 0.00065 0.00077 0.00080 0.00079 0.00057 0.00052 0.00061 0.00061 0.00056 0.00064 0.00031 0.00026 0.00034 -0.00104 -0.00100 -0.00104 -0.00083 -0.00079 -0.00083 -0.00078 -0.00074 -0.00078 0.00114 0.00119 0.00128 0.00082 0.00087 0.00097 0.00136 0.00141 0.00150 -0.00107 -0.00096 -0.00104 -0.00110 -0.00099 -0.00108 -0.00101 -0.00090 -0.00098 -0.00015 -0.00004 -0.00013 -0.00005 0.00006 -0.00003 -0.00003 0.00009 0.00000 -0.00151 -0.00127 -0.00145 -0.00168 -0.00144 -0.00162 -0.00144 -0.00120 -0.00139 0.00098 0.00105 0.00130 0.00077 0.00084 0.00109 0.00090 0.00097 0.00122 -0.00049 -0.00045 -0.00076 -0.00033 -0.00029 -0.00060 -0.00082 -0.00079 -0.00110 0.00075 0.00060 0.00084 0.00069 0.00111 0.00096 0.00017 0.00021 0.00035 0.00039 0.00023 0.00027 0.00006 -0.00001 0.00020 0.00013 -0.00004 -0.00020 -0.00019 -0.00035 0.00024 0.00020 0.00019 0.00016 -0.00006 -0.00005 0.00001 0.00002 0.00004 -0.00003 0.00020 0.00013 -0.00024 -0.00042 -0.00021 -0.00039 0.00002 -0.00010 -0.00001 -0.00013 -0.00009 -0.00009 -0.00011 -0.00011 0.00010 0.00010 0.00017 0.00017 0.00024 0.00034 0.00041 0.00051 0.00020 0.00027 0.00033 0.00040 -0.00004 -0.00007 -0.00014 -0.00017 -0.00018 -0.00015 -0.00025 -0.00022 2.40648 2.93815 2.93231 2.92939 2.93765 2.90483 2.08594 2.08348 2.89868 2.08422 2.08255 2.89821 2.08316 2.08281 2.89652 2.08234 2.08152 2.93331 2.08301 2.09123 2.93500 2.09083 2.09025 2.08291 2.08302 2.08710 2.08351 2.08298 2.08707 2.08347 2.08350 2.08711 2.90464 2.93352 2.09619 2.67884 2.68008 2.82169 2.66972 2.07493 2.66886 2.07307 2.68970 2.69119 2.67208 2.07002 2.67212 2.06995 2.66388 2.06686 2.65906 2.06892 2.06946 2.67414 2.06895 2.67719 2.06916 2.06996 1.89884 1.93520 1.89220 1.90150 1.93647 1.89992 2.02536 1.85815 1.84243 1.93894 1.90509 1.88734 2.01661 1.85456 1.84803 1.93331 1.92159 1.88327 2.01618 1.85324 1.84794 1.92241 1.93212 1.88573 2.01812 1.85055 1.84999 1.93603 1.92718 1.87430 1.90353 1.92760 1.94505 1.87817 1.91408 1.89420 1.98078 1.92824 1.90601 1.89308 1.87502 1.87727 1.97384 1.97440 1.87737 1.90106 1.86393 1.86673 1.97294 1.97538 1.87746 1.90218 1.86675 1.86250 1.97838 1.97703 1.87359 1.90173 1.86109 1.86469 1.91445 1.93058 1.90182 1.94082 1.88554 1.88952 2.10055 2.10419 2.07743 2.08201 2.10865 2.09252 2.10472 2.09077 2.08769 2.10183 2.09339 2.08789 2.14398 2.06092 2.07824 2.09549 2.09292 2.09477 2.09846 2.09145 2.09327 2.09943 2.10403 2.07948 2.10404 2.06500 2.11413 2.08843 2.09701 2.09774 2.09695 2.09294 2.09328 2.09343 2.09595 2.09380 2.09427 2.09385 2.09506 3.00686 0.83912 -1.16430 0.91602 -1.25172 3.02804 -1.16870 2.94675 0.94333 1.13485 -2.99663 -0.99688 -3.03668 -0.88498 1.11477 -0.94532 1.20638 -3.07705 1.00247 3.13887 -1.14240 -1.08678 1.04962 3.05153 3.08255 -1.06423 0.93768 -3.04229 -0.88913 1.09956 -0.95814 1.19502 -3.09947 1.13416 -2.99586 -1.00717 2.95277 0.89216 -1.21473 -1.20501 3.01757 0.91067 0.87462 -1.18598 2.99030 -1.07432 1.09744 -3.12814 3.09925 -1.01217 1.04543 1.01764 -3.09378 -1.03618 -1.04253 1.13080 -3.09937 3.14153 -0.96832 1.08469 1.05709 -3.05276 -0.99975 -1.09018 1.08834 -3.14068 3.08547 -1.01920 1.03497 1.00971 -3.09496 -1.04079 -2.89306 1.25959 -0.80180 -0.80163 -2.93217 1.28963 1.25568 -0.87486 -2.93625 -3.01022 1.12581 -0.94939 -0.86025 -3.00741 1.20057 1.16417 -0.98299 -3.05819 1.74751 -1.34502 -2.39458 0.79608 -0.32341 2.86725 0.21024 -2.92810 -1.92154 1.22331 2.29288 -0.84546 -3.09365 0.04563 -0.00038 3.13891 3.09737 -0.05685 0.00420 3.13317 -3.12865 0.00304 0.00964 3.14133 -0.00267 -3.14111 3.14123 0.00279 -0.00500 3.13194 -3.13401 0.00294 3.12671 -0.03861 -0.00489 3.11297 -3.12832 0.01795 0.00376 -3.13315 0.00189 -3.13542 3.14034 0.00303 0.00192 3.13923 -3.13502 0.00229 0.00198 3.13592 -3.11622 0.01772 0.00030 -3.13760 3.13708 -0.00082 0.00214 3.13812 -3.13180 0.00419 -0.00328 -3.13926 3.13463 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000020 0.007100 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.280483e-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 R56 R57 R58 1 2 2 2 2 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 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 14 3 4 5 6 7 26 27 9 28 29 10 30 31 11 32 33 8 34 35 12 36 37 39 40 41 42 43 44 45 46 47 13 14 38 15 16 17 18 48 19 49 20 21 22 50 22 51 23 52 24 53 54 25 55 25 56 57 1.2734 1.5548 1.5518 1.5504 1.5546 1.5372 1.1038 1.1025 1.5339 1.103 1.102 1.5337 1.1023 1.1022 1.5327 1.1019 1.1015 1.5522 1.1023 1.1067 1.5531 1.1063 1.1061 1.1022 1.1022 1.1044 1.1025 1.1022 1.1044 1.1025 1.1025 1.1044 1.537 1.5527 1.1092 1.4175 1.4183 1.4932 1.4128 1.098 1.4122 1.097 1.4233 1.4241 1.4139 1.0954 1.414 1.0954 1.4096 1.0937 1.4071 1.0948 1.0951 1.4151 1.0948 1.4167 1.0949 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 2 7 7 26 2 2 2 9 9 28 2 2 2 10 10 30 2 2 2 11 11 32 3 3 3 8 8 34 7 7 7 12 12 36 4 4 4 39 39 40 5 5 5 42 42 43 6 6 6 45 45 46 8 8 8 13 13 14 12 12 15 1 1 12 13 13 18 13 13 19 14 14 20 15 15 22 16 16 22 17 17 23 17 17 24 18 18 19 20 20 25 21 21 25 23 23 24 2 2 2 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 6 5 6 6 7 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 13 14 38 14 38 38 15 16 16 12 17 17 18 48 48 19 49 49 20 21 21 22 50 50 22 51 51 23 52 52 24 53 53 19 54 54 25 55 55 25 56 56 24 57 57 108.7897 110.8871 108.4238 108.9542 110.9345 108.856 116.0735 106.4699 105.5603 111.0793 109.1498 108.12 115.5385 106.259 105.8813 110.7713 110.1035 107.9049 115.5157 106.1889 105.8705 110.1462 110.7102 108.0413 115.6116 106.0261 105.9988 110.9356 110.4269 107.3916 109.0601 110.4567 111.4439 107.6093 109.6638 108.5266 113.4838 110.4685 109.1981 108.4785 107.4244 107.5811 113.0945 113.1178 107.5603 108.9216 106.7982 106.9657 113.0218 113.173 107.575 108.9985 106.965 106.7191 113.3488 113.2681 107.3558 108.9577 106.6335 106.8477 109.7046 110.6019 108.976 111.2008 108.0347 108.2482 120.3456 120.5727 119.0226 119.2927 120.8105 119.8965 120.5949 119.7977 119.6073 120.4281 119.9324 119.6357 122.8342 118.0834 119.08 120.0621 119.9119 120.0257 120.2345 119.8304 119.9346 120.2866 120.5431 119.1568 120.5475 118.3227 121.1292 119.657 120.1514 120.1911 120.1435 119.9166 119.9384 119.9458 120.0883 119.9656 119.9959 119.9691 120.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 14 14 38 38 8 8 13 13 38 38 12 12 16 16 12 12 15 15 1 1 12 12 13 13 48 48 13 13 49 49 14 14 21 21 14 14 20 20 15 15 50 50 16 16 51 51 17 17 52 52 17 17 53 53 20 20 55 55 21 21 56 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 26 27 7 26 27 7 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 8 34 35 8 34 35 8 34 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 12 36 37 12 36 37 12 36 37 13 14 38 13 14 38 13 14 38 15 16 15 16 15 16 1 17 1 17 1 17 18 48 18 48 19 49 19 49 20 21 20 21 22 50 22 50 22 51 22 51 23 52 23 52 24 53 24 53 19 54 19 54 18 54 18 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 172.2862 48.0777 -66.6924 52.4803 -71.7282 173.5017 -66.974 168.8175 54.0473 64.9747 -171.7432 -57.1653 -174.0255 -50.7434 63.8345 -54.2071 69.075 -176.3471 57.4046 179.8142 -65.4895 -62.3029 60.1067 174.8029 176.5995 -60.991 53.7053 -174.2512 -50.8864 63.0596 -54.8497 68.5151 -177.539 65.0273 -171.6079 -57.6619 169.1157 51.0492 -69.6726 -69.0893 172.8441 52.1224 50.0338 -68.0328 171.2455 -61.4927 62.9337 -179.1694 177.6372 -57.9364 59.9605 58.3643 -177.2093 -59.3125 -59.724 64.7924 -177.5734 179.9993 -55.4843 62.1499 60.5682 -174.9154 -57.2812 -62.3761 62.4299 -179.8644 176.8807 -58.3133 59.3924 57.9347 -177.2593 -59.5536 -165.816 72.1087 -46.0143 -45.9738 -168.0491 73.8279 71.8937 -50.1816 -168.3046 -172.4449 64.5301 -54.3523 -49.2703 -172.2954 68.8222 66.749 -56.2761 -175.1585 100.0818 -77.0982 -137.2474 45.5727 -18.5938 164.2262 12.0363 -167.7797 -110.1158 70.0681 131.359 -48.4571 -177.2565 2.6152 -0.0332 179.8386 177.4685 -3.2457 0.2517 179.5375 -179.272 0.1626 0.5412 179.9758 -0.1492 -179.9698 179.9788 0.1582 -0.2889 179.4487 -179.5768 0.1608 179.1609 -2.1883 -0.2683 178.3824 -179.2407 1.0346 0.2157 -179.509 0.1137 -179.6409 179.9341 0.1794 0.1042 179.8587 -179.6332 0.1214 0.1 179.6554 -178.5694 0.9861 0.0058 -179.7869 179.7226 -0.07 0.1247 179.8052 -179.4306 0.2498 -0.1775 -179.8577 179.6154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.00657 -0.01134 -0.03081 0.00555 -0.00688 -0.01981 0.04107 -0.04430 0.01476 0.00470 0.03045 -0.03676 0.01104 0.00616 -0.02466 -0.03851 -0.05556 -0.01949 -0.04325 -0.01418 -0.09499 0.01587 -0.06521 -0.01646 -0.00489 -0.03479 0.09078 0.01874 0.03599 0.02039 -0.01236 0.03450 0.00059 -0.00434 0.01779 0.07096 -0.04892 -0.00694 -0.01465 0.02304 0.03922 -0.02835 0.02986 0.12872 0.01890 -0.04609 0.04893 -0.07260 -0.00440 0.02898 -0.01769 -0.03250 0.06796 -0.08042 0.06093 0.02243 0.04121 -0.00790 -0.02741 -0.00247 -0.01219 0.02980 0.01969 0.02994 -0.00140 -0.04222 0.03043 0.05825 0.08488 0.01743 -0.08645 -1.03343 -0.00860 -0.09034 0.24045 0.16318 -0.36193 -0.06774 -0.00262 -0.17304 -0.25498 -0.42905 -0.41661 0.20666 -0.04587 0.13887 0.10175 -0.22149 0.30289 -0.10337 0.01602 0.67695 0.00497 -0.09455 0.03307 0.01568 -0.01117 0.00248 -0.00030 0.00063 0.00074 -0.00995 -0.00351 0.00011 -0.00131 0.00026 0.00153 0.00155 -0.00343 0.00982 0.00136 -0.00024 -0.00076 -0.00137 -0.00043 0.00411 0.01173 0.00093 0.00030 0.00097 0.00008 0.00003 0.00000 0.00004 0.00004 -0.00003 0.00083 0.00002 0.00005 -0.00001 0.00022 0.00037 0.00018 -0.00067 -0.00125 -0.00027 -0.00036 0.00236 0.00163 0.00180 -0.00011 -0.00008 -0.00032 -0.00014 -0.00011 -0.00033 0.00020 -0.00057 -0.00300 -0.00293 0.00208 -0.00057 -0.00065 0.00115 0.00518 0.00040 -0.00026 -0.00054 0.00026 -0.00121 -0.00258 0.00708 -0.00571 -0.01017 0.00496 0.00179 0.00240 -0.00313 0.00516 -0.00172 0.00084 -0.01895 -0.00086 -0.02457 -0.00233 0.03314 0.02048 -0.07407 -0.00229 0.01179 -0.00612 -0.00013 -0.00442 0.00977 0.01542 0.00999 0.00890 0.04167 -0.03192 0.00904 0.00938 0.03065 0.00596 -0.03491 0.01521 0.03388 -0.02640 0.01268 -0.03059 -0.03837 -0.02875 0.00512 0.09409 0.14646 -0.00312 -0.00243 0.01045 0.00570 -0.00102 0.00329 -0.00162 -0.00930 0.02061 -0.00426 -0.01044 -0.01514 0.00231 0.00107 0.00267 0.00507 0.00211 0.00246 -0.00764 0.01143 0.01441 -0.01466 0.01109 -0.03799 -0.02116 0.00237 0.01117 -0.30363 0.31272 -0.13743 -0.04242 0.32974 -0.13647 -0.05731 -0.17022 0.12847 -0.19655 0.03993 0.09256 -0.13758 -0.16892 -0.60990 -0.15556 0.08169 0.01514 -0.07192 0.37429 0.14983 -0.19849 -0.06068 0.31196 0.00554 -0.06799 0.12905 -0.11675 0.12598 0.09619 -0.16403 0.12834 0.49576 -0.28782 -0.16450 -0.58748 -0.15454 0.14168 -0.79112 -0.22239 0.02986 -0.02541 0.20057 0.11060 0.13880 0.14642 0.16752 -0.11877 0.20668 0.04365 0.03391 -0.02481 -0.06967 0.35574 0.06675 -0.10861 0.38674 0.51866 -0.01897 0.33861 0.70000 0.32036 -0.12673 0.17982 1.27260 -0.65163 0.36449 1.50295 -0.79404 1.42024 -0.85362 0.00320 -0.04878 -0.33246 0.73590 -0.00641 0.29531 0.65525 0.07132 -0.48718 -0.05316 -0.33846 -0.52582 0.31861 0.28367 -0.02465 -0.18811 -0.15655 0.06802 0.22362 -0.14234 -0.22196 -0.45342 0.45752 -0.85459 0.05906 0.37851 -0.11253 -0.45934 -1.42131 -0.07031 -0.44921 0.22614 -2.10715 -0.69070 -1.48938 -1.89105 0.63269 -0.24701 0.84854 0.13007 0.45978 0.30986 0.01020 0.03554 -0.02470 0.14426 0.14631 0.25937 -0.71470 -0.20926 -0.17497 0.15289 0.12638 -0.08805 0.00705 -0.60955 0.14211 -0.28343 -0.54844 0.22747 0.13307 -0.13922 -0.06952 0.02898 -0.59459 0.32394 -0.10202 -0.16849 -0.41545 0.28720 0.34933 -0.10949 0.04540 -0.29754 -0.25286 -0.12101 -0.32007 0.19373 -0.21088 0.03265 -0.44259 -0.29029 0.39874 2.69196 -0.21571 -0.12425 -0.77933 -0.74693 1.17426 0.25026 -0.06698 0.58761 0.94589 1.56816 1.74041 -0.79952 0.14675 -0.40474 -0.26086 0.86249 -1.26181 0.27096 -0.29502 -2.03992 0.08791 0.19122 -0.19888 -0.05224 0.06703 -0.02414 0.00452 -0.01032 -0.01003 0.09543 0.02839 -0.00104 0.00935 0.00203 -0.01050 -0.00731 0.01993 -0.08330 -0.00364 -0.03503 0.02340 0.04840 0.00833 -0.06466 -0.02227 0.01483 -0.00176 -0.00741 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -16.3825 -0.1997 -3.5018 16.7537 -44.4250 -123.4842 -139.9367 0.8151 -2.6836 0.3579 58.1903 -20.8689 -37.3214 0.8151 -2.6836 0.3579 -316.1580 65.3732 -17.6904 57.5514 -29.7919 -11.4950 -2.1492 -14.6442 -6.1275 -16.7247 -7817.4169 -3747.0967 -1198.4989 -52.2381 -49.2247 67.4231 51.5114 36.0621 -9.1563 -1929.6321 -1662.1018 -854.2379 -102.4558 -69.3730 -2.3673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:9,10,11,4,5,6,22,25,18,19,23,24,7,15,16,20,21,8,3,13,17,12,14,2,1/E:(1,2,3)(4,5,6)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3,24.4,25.1/rA:57O1N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s12;s1s12;s13;s13;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828515 0.1097647 0.0909344 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= 299 299 300 300 300 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 19193 LenP2D= 57823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.88D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 298 298 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1023.47350083710 -1023.65119249512 -0.177691658015 -1023.85387479047 -0.202682295355 -1022.56384842169 1.290026368783 -1023.80129511050 -1.237446688814 -1023.96253357757 -0.161238467063 -1023.96440094171 -0.001867364146 -1023.96501217851 -0.000611236801 -1023.96506106607 -0.000048887553 -1023.96524296721 -0.000181901145 -1023.96524243303 0.000000534177 -1023.96524399249 -0.000001559460 -1023.96524427248 -0.000000279989 -1023.96524439003 -0.000000117552 -1023.96524439282 -0.000000002785 -1023.96524439301 -0.000000000191 -1023.96524439306 -0.000000000048 -1023.96524439303 0.000000000026 -1023.96524439 18 1.020045007064e+03 -6.721897466604e+03 2.495607424005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.44536051e+00 -7.85549605e-02 -1.37772481e+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 8 7 6 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 1 1 1 1 -0.024326771 -0.006059698 0.049899964 -0.020919575 0.019316944 -0.010600255 0.027482608 -0.001470856 0.012284547 0.008963180 -0.016056068 0.012837557 -0.010426221 -0.013865538 -0.003539592 -0.003142593 0.007078024 -0.014517807 0.014747756 -0.003204370 -0.002492784 -0.004539164 -0.009038691 0.002100081 -0.020176653 -0.001472080 0.011151468 0.007789658 -0.004633728 -0.021008172 -0.005527395 0.022754623 0.013286087 -0.009927131 0.002118993 -0.000419054 -0.010539457 0.014043786 0.003790093 0.016000009 0.009747904 -0.033616762 -0.002192077 -0.002711757 -0.009685614 0.004997043 -0.002002877 0.012850228 -0.008102963 -0.020274399 -0.003446686 0.001022076 -0.006554005 -0.009505453 0.005572894 -0.002660355 0.007097755 0.008000323 -0.002404808 -0.014521111 -0.005870911 0.011363814 0.010208353 0.010901269 -0.008876677 0.001400741 0.007726554 -0.002593227 -0.007628254 -0.004124669 0.008529328 0.005648455 0.006852438 0.010580455 -0.005525996 -0.001367328 -0.003086760 -0.003563114 -0.003028699 -0.000301342 0.005030704 0.000292335 0.004561053 -0.001523710 0.001808948 -0.003107306 -0.005428707 -0.002909829 0.005526729 0.003495594 0.004271060 0.000862990 0.001309412 -0.000638572 -0.002753548 0.003261112 0.005957655 -0.002344968 -0.000763421 -0.001080127 0.006723052 0.003074862 -0.001096646 0.001649524 -0.008375028 0.003618659 -0.006226485 -0.003049663 0.003732828 0.001062676 0.006654369 0.000277638 0.001119859 -0.006560058 0.004713192 -0.002425262 0.000858706 0.000929668 0.005240920 0.002973165 -0.005011814 -0.002420435 0.001390806 0.004058986 -0.004096484 0.001566352 -0.004339268 -0.001833415 0.002700287 -0.000067582 0.000765446 -0.005629524 0.000252987 -0.001471189 -0.005215889 -0.005295691 -0.002617814 0.001107689 0.000950730 0.005273171 0.002532639 -0.004176310 0.001903624 -0.005849693 -0.004149726 0.006251524 0.003149512 0.001380116 -0.003688154 -0.005133613 0.003466529 -0.000293713 0.005148083 -0.000560732 -0.008473077 -0.000050710 -0.003378527 -0.003273748 0.005207389 0.004941187 -0.004079348 -0.000039775 0.004418021 -0.000853426 -0.004132125 -0.001272997 0.005590978 0.002247886 0.003063083 0.005160194 -0.002441331 0.049899964 0.008915459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1024.00243161652 -1024.00253182311 -0.000100206585 -1024.00253000550 0.000001817604 -1024.00275020356 -0.000220198056 -1024.00274992194 0.000000281618 -1024.00275052383 -0.000000601892 -1024.00275093940 -0.000000415570 -1024.00275098325 -0.000000043845 -1024.00275098541 -0.000000002164 -1024.00275098562 -0.000000000211 -1024.00275098560 0.000000000019 -1024.00275099 11 1.018482382603e+03 -6.657565657556e+03 2.464769217118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842497 -14.254246 -10.089224 -10.088943 -10.085170 -10.080798 -10.076532 -10.029923 -10.028377 -10.027700 -10.023822 -10.011919 -10.004902 -10.000587 -10.000155 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15.955304 15.955574 15.954634 15.955342 15.954674 15.955579 15.956079 1.746221 2.598087 1.459491 1.477257 1.415042 1.416942 1.413565 1.467090 1.504587 1.614279 1.620557 1.596061 1.528324 1.344102 1.467492 1.532795 1.487108 1.442349 1.415328 1.440411 1.422295 1.181432 1.459341 1.229246 1.233909 1.336527 0.915656 1.018785 1.076733 1.078276 1.197011 1.128165 1.247121 1.311879 1.245257 1.142732 1.222935 1.283317 1.353082 1.196012 1.259169 1.284596 1.187832 1.518650 1.189924 1.206538 1.196489 1.263684 1.405202 1.296086 1.269154 1.209067 1.383103 1.407761 1.166929 1.220390 1.192138 1.360136 1.364348 1.377173 1.507814 1.405863 1.279154 1.205235 1.324140 1.413935 1.930895 1.774889 1.396820 1.417338 1.457605 1.987174 1.663362 1.282923 1.259559 1.742590 1.759952 1.390288 1.142751 1.327681 1.007532 1.114129 1.191323 1.236081 1.202407 1.177050 1.268137 1.305862 1.178782 1.319509 1.336526 1.534748 1.173560 1.251069 1.137512 1.072603 1.286666 1.229970 1.243650 1.211931 1.321151 1.236775 1.114486 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2.890248 2.884743 2.960904 2.958378 2.845446 2.989497 2.883574 2.949280 2.918860 2.875031 2.710695 2.824331 2.749619 2.712840 2.742599 2.854593 2.871359 2.698635 2.893263 2.723863 2.814583 2.853981 2.676531 2.719923 2.625514 2.670208 2.627516 2.638444 2.639395 2.634848 2.649504 2.832051 2.675455 2.734327 2.841075 2.809650 2.783331 2.793960 2.799646 2.917198 2.781214 2.831824 2.871521 2.882459 2.926616 2.969171 2.941282 3.431357 3.649399 5.212776 57.410073 57.405876 57.398682 57.409877 57.411554 57.412238 57.414300 57.409554 57.405676 57.405997 57.383629 57.382403 57.383326 57.400299 57.399171 57.391452 57.391754 57.396544 57.396868 57.383637 57.400584 57.381440 57.383235 80.067988 105.841203 1.018482382603D+03 PT10582.800S Sat May 6 09:08:05 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13246 0.85917 0.97118 0.86319 1.03538 1.28230 1.07735 0.34760 0.41865 0.19865 1.15945 0.83077 0.83041 0.78180 1.00172 1.00221 0.99969 0.14552 0.14509 0.14943 1.17426 0.81407 0.73265 0.65029 0.81176 0.89290 0.95702 0.00904 0.14905 0.21869 1.17432 0.81408 0.73740 0.62192 0.77706 0.94235 0.91618 0.08652 0.18219 0.07103 1.17432 0.81409 0.73732 0.61938 0.98848 0.94343 0.70543 0.21456 0.09872 0.02173 1.17432 0.81409 0.73746 0.62399 0.95428 0.73543 0.94658 0.11447 0.02963 0.19232 1.17419 0.81414 0.72022 0.63417 0.85851 0.91649 0.92622 0.03465 0.16942 0.16816 1.17426 0.81407 0.72005 0.66952 0.83579 0.89285 0.94373 0.04915 0.16781 0.21251 1.17412 0.81434 0.72058 0.71005 0.95229 0.94932 0.85513 0.24782 0.22378 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0.000006697 0.000000105 0.000008973 0.000002451 0.000002374 -0.000008202 306.2521999999998 AuxInfo=1/0/N:9,10,11,4,5,6,22,25,18,19,23,24,7,15,16,20,21,8,3,13,17,12,14,2,1/E:(1,2,3)(4,5,6)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3,24.4,25.1/rA:57O1N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s12;s1s12;s13;s13;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000038183 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H32NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 1 1 AuxInfo=1/0/N:9,10,11,4,5,6,22,25,18,19,23,24,7,15,16,20,21,8,3,13,17,12,14,2,1/E:(1,2,3)(4,5,6)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3,24.4,25.1/rA:57O1N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s12;s1s12;s13;s13;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4746.inp" -scrdir="/scratch/" chk=000038183-Freq.chk nprocshared=8 mem=31GB #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 000038183 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 16 14 12 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 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000413 0.000082 0.059201 0.022857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.364383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.3112533352 314 728 314 92 92 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 57 57 57 1.00e+00 60 F C23H32NO(1+) 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 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:9,10,11,4,5,6,22,25,18,19,23,24,7,15,16,20,21,8,3,13,17,12,14,2,1/E:(1,2,3)(4,5,6)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3,24.4,25.1/rA:57O1N4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s4;s5;s6;s8;s12;s1s12;s13;s13;s14;s15;s16;s17;s17;s18s19;s20;s21;s23s24;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828515 0.1097647 0.0909344 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= 23005 NPrTT= 115102 LenC2= 19193 LenP2D= 57823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.88D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 298 298 299 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1023.53357112658 -1023.69958018581 -0.166009059226 -1023.86600091308 -0.166420727273 -1020.89312501416 2.972875898921 -1023.57419745885 -2.681072444688 -1023.98048805649 -0.406290597639 -1023.99717444660 -0.016686390118 -1024.00196921522 -0.004794768614 -1024.00251908837 -0.000549873150 -1024.00252548267 -0.000006394307 -1024.00272595867 -0.000200475991 -1024.00272603282 -0.000000074151 -1024.00272659389 -0.000000561077 -1024.00272694295 -0.000000349055 -1024.00272701846 -0.000000075515 -1024.00272702818 -0.000000009718 -1024.00272702856 -0.000000000375 -1024.00272702865 -0.000000000094 -1024.00272702858 0.000000000070 -1024.00272703 19 1.018482657111e+03 -6.657566057921e+03 2.464769420446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870396. IVT= 319376 IEndB= 319376 NGot= 4160749568 MDV= 2937506953 LenX= 2937506953 LenY= 2937407916 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= 49455 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238567586. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.20D+02 1.15D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.54D+02 2.50D+00. 171 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.36D-01 4.45D-02. 171 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 7.17D-05 4.75D-04. 81 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.46D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.18D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 6.80D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 771 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.905 2.421 260.479 -19.294 -9.903 218.458 455.402 6.627 437.510 -67.997 -34.976 445.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5825.900S Sat May 6 09:20:30 2017 -18.84249 -14.25423 -10.08922 -10.08896 -10.08517 -10.08080 -10.07653 -10.02994 -10.02837 -10.02770 -10.02381 -10.01192 -10.00490 -10.00057 -10.00016 -9.99472 -9.99246 -9.98926 -9.98867 -9.98765 -9.98443 -9.98154 -9.98150 -9.98035 -9.97907 -1.05213 -1.03641 -0.86715 -0.86057 -0.85317 -0.85001 -0.84655 -0.81810 -0.79663 -0.77124 -0.75870 -0.75107 -0.74994 -0.73220 -0.72196 -0.70698 -0.67205 -0.65169 -0.64155 -0.62673 -0.62427 -0.61424 -0.60803 -0.58851 -0.58601 -0.57040 -0.56468 -0.55246 -0.54594 -0.53699 -0.52597 -0.52176 -0.50863 -0.49760 -0.49343 -0.48975 -0.48761 -0.48528 -0.48289 -0.47736 -0.47224 -0.47013 -0.46700 -0.46508 -0.46126 -0.45826 -0.45622 -0.45332 -0.45056 -0.44603 -0.44519 -0.44278 -0.43175 -0.42147 -0.41241 -0.40552 -0.39641 -0.39496 -0.38958 -0.38026 -0.37586 -0.37406 -0.31459 -0.30978 -0.30302 -0.30147 -0.28843 -0.18187 -0.12193 -0.11498 -0.11425 -0.09884 -0.08757 -0.07202 -0.06706 -0.06066 -0.05867 -0.05368 -0.05304 -0.04825 -0.01920 -0.01431 -0.01225 -0.00658 0.00197 0.00494 0.00867 0.01392 0.01708 0.02067 0.02420 0.02863 0.03068 0.03211 0.03333 0.03738 0.04100 0.05378 0.05534 0.05786 0.05858 0.06311 0.06381 0.06741 0.07197 0.07284 0.07475 0.07976 0.08167 0.08942 0.09186 0.09547 0.10041 0.10399 0.10730 0.11423 0.12052 0.13047 0.13243 0.13827 0.14536 0.14724 0.14843 0.15551 0.15933 0.17247 0.17476 0.17701 0.18096 0.18331 0.18959 0.19276 0.19589 0.20047 0.20328 0.20517 0.20794 0.21069 0.21218 0.22084 0.22240 0.23501 0.24022 0.24580 0.24959 0.25717 0.26132 0.26664 0.27562 0.27780 0.28082 0.28377 0.29105 0.29506 0.29693 0.29891 0.30594 0.31017 0.31379 0.31598 0.31866 0.32732 0.33210 0.33630 0.33871 0.34323 0.34723 0.34906 0.35297 0.35794 0.36750 0.37393 0.38580 0.39561 0.40139 0.40884 0.41381 0.41868 0.43201 0.44693 0.44849 0.45335 0.46654 0.47166 0.47856 0.48701 0.50988 0.52105 0.52511 0.53687 0.54310 0.55101 0.55310 0.56900 0.57440 0.59056 0.59475 0.61981 0.62333 0.64533 0.65107 0.66646 0.66889 0.71201 0.71721 0.73817 0.75923 0.75971 0.77924 0.79274 0.80268 0.81830 0.82187 0.83278 0.83984 0.84403 0.84832 0.85914 0.86480 0.87078 0.88449 0.89353 0.89542 0.90867 0.92284 0.92367 0.92676 0.93289 0.94709 0.95328 0.95735 0.96212 0.98590 0.99477 1.00506 1.00640 1.00987 1.02480 1.03664 1.04519 1.06385 1.06584 1.09692 1.11209 1.11805 1.12627 1.13386 1.14769 1.16128 1.17207 1.19198 1.20915 1.22910 1.23824 1.24963 1.27162 1.29075 1.30131 1.33697 1.39659 1.42184 1.46441 1.48376 1.67303 22.22290 22.29977 22.32769 22.41584 22.42095 22.42879 22.43494 22.46729 22.47330 22.48400 22.49385 22.49726 22.50585 22.51737 22.52780 22.56568 22.59278 22.60129 22.60982 22.61126 22.64098 22.69918 22.70336 31.33887 41.48883 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 53 54 55 56 57 O N C 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 H H H H -0.247788 -0.109989 -0.365791 -0.300148 -0.291132 -0.291603 -0.411815 -0.443731 -0.706151 -0.707227 -0.710484 -0.358404 0.508179 0.062956 -0.453688 -0.386537 0.306873 -0.225120 -0.228484 -0.337592 -0.360052 -0.237705 -0.248850 -0.226135 -0.216499 0.258819 0.266492 0.258911 0.256668 0.250127 0.265381 0.268908 0.257568 0.255342 0.221661 0.236705 0.227843 0.236527 0.249184 0.243252 0.264572 0.244191 0.244233 0.264450 0.239738 0.240713 0.268846 0.236047 0.252159 0.237776 0.237023 0.252430 0.275266 0.242950 0.242228 0.243918 0.246993 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C C C C C C C C C C C C -0.247788 -0.109989 0.159520 0.215431 0.224376 0.234873 0.065188 0.020816 0.050857 0.045646 0.038813 -0.121878 0.508179 0.062956 -0.217642 -0.134378 0.306873 0.012656 0.008539 -0.085162 -0.084786 0.005245 -0.006623 0.017783 0.030493 1.00000 5.25334099e+00 5.35722472e-02 9.82421238e-01 2.80904664e+02 2.42137310e+00 2.60479008e+02 -1.92942654e+01 -9.90327559e+00 2.18458190e+02 -12.2087 -9.5851 0.0002 0.0004 0.0005 2.2389 7.0053 13.8951 26.6462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4003 10.5986 26.5988 34.5306 37.6321 50.9151 66.8938 76.1150 89.5918 112.6937 122.1624 129.3999 138.5644 156.4078 187.1193 193.1965 200.8523 221.7082 233.1225 251.1311 255.9743 269.6143 296.4813 326.1508 337.8817 347.3124 367.1281 376.2769 396.4819 402.0119 404.3218 426.5442 454.6192 471.8467 478.6206 535.8533 549.8568 581.7310 611.4714 613.6495 638.6299 670.0342 684.1580 693.9629 709.7861 719.9975 759.4971 770.1501 773.7447 785.1418 786.9457 804.6574 844.5491 849.6984 855.7475 858.5542 872.5996 897.3245 911.6340 928.2862 949.1509 959.4524 982.5006 989.4451 990.6813 994.0125 1004.3393 1010.4115 1014.6992 1023.8404 1026.2979 1027.6836 1030.3578 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