Gaussian 09 GINC-KIMIK2072 CBGUSER 000151100 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,19,18,12,10,13,17,9,11,21,15,14,8,20,4,6,3,16,7,5,2,1/CRV:1.3,12.3,18.3,22.1/rA:52O1OCCCCCCCCCCCC3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s7s9;s8s10;s6;s5;s8;s1s7;s13s16;s5;s7;s2s15;s14s20;s14;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7339.inp" -scrdir="/scratch/" chk=000151100.chk nprocshared=4 mem=3GB #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 000151100 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 16 20 52 4 5 9 23 6 10 24 8 14 18 7 13 25 11 16 19 12 15 26 11 27 28 12 29 30 31 32 33 34 17 35 36 21 22 20 37 38 17 39 40 41 42 43 44 45 46 21 47 48 49 50 51 1.2238 1.4243 0.9724 1.5637 1.5772 1.5561 1.0996 1.5319 1.5335 1.0948 1.5749 1.5501 1.5572 1.5426 1.5248 1.1042 1.5253 1.518 1.54 1.5411 1.5442 1.1004 1.5401 1.0941 1.0961 1.5265 1.0966 1.0964 1.0978 1.0968 1.0972 1.0961 1.536 1.0944 1.0954 1.5112 1.3454 1.5245 1.0965 1.0979 1.5196 1.0938 1.0921 1.0944 1.0971 1.0926 1.0968 1.0931 1.0953 1.5222 1.0968 1.098 1.0971 1.0827 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 20 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 8 8 14 4 4 4 7 7 13 6 6 6 11 11 16 5 5 5 12 12 15 3 3 3 11 11 27 4 4 4 12 12 29 7 7 7 9 9 31 8 8 8 10 10 33 6 6 6 17 17 35 5 5 21 8 8 8 20 20 37 1 1 7 13 13 13 16 16 39 5 5 5 41 41 42 7 7 7 44 44 45 2 2 2 15 15 21 14 14 14 20 20 48 14 14 50 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 52 5 9 23 9 23 23 6 10 24 10 24 24 8 14 18 14 18 18 7 13 25 13 25 25 11 16 19 16 19 19 12 15 26 15 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 17 35 36 35 36 36 21 22 22 20 37 38 37 38 38 7 17 17 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 15 21 47 21 47 47 20 48 49 48 49 49 50 51 51 107.5162 112.3029 112.1724 105.6445 113.9229 107.3222 104.6945 108.113 111.1578 109.8243 111.6191 108.7234 107.3733 109.1787 110.6056 110.2901 108.2974 107.538 110.8433 111.787 119.9613 106.5416 104.1713 108.4813 105.3413 107.8456 98.2706 115.9428 116.5907 111.3222 106.5319 112.5797 113.5018 107.952 109.3666 106.8844 106.129 113.6613 110.3337 109.8817 108.6272 107.7641 106.277 112.3674 109.8064 110.0427 108.4516 109.7604 106.2129 110.9294 110.2482 110.7295 109.2681 109.6436 105.8903 113.3978 109.8901 109.7298 109.055 109.0315 105.4245 102.7319 112.65 111.6829 110.9808 111.0987 107.7159 116.1359 125.4684 118.387 112.1616 111.5141 109.7821 109.1341 108.9402 105.0383 124.7413 123.8906 111.3519 103.0288 111.0877 111.6199 108.8322 111.0677 110.9227 112.4388 110.8795 113.0322 107.3793 106.283 106.443 110.1674 112.9028 112.4404 107.2796 106.2872 107.4122 109.4959 108.516 107.7342 110.8441 110.1526 110.0262 110.7568 111.891 110.0918 108.7737 110.4687 104.6971 123.1031 121.085 115.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 52 52 52 5 5 5 9 9 9 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 6 6 6 24 24 24 3 3 3 14 14 14 18 18 18 3 3 8 8 18 18 3 3 3 8 8 8 14 14 14 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 16 16 16 19 19 19 6 6 11 11 19 19 6 6 6 11 11 11 16 16 16 5 5 5 15 15 15 26 26 26 5 5 5 12 12 12 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 5 5 5 22 22 22 5 5 21 21 8 8 8 37 37 37 38 38 38 1 1 1 7 7 7 2 2 2 15 15 15 47 47 47 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 15 21 47 6 10 24 6 10 24 6 10 24 8 14 18 8 14 18 8 14 18 11 27 28 11 27 28 11 27 28 7 13 25 7 13 25 7 13 25 12 29 30 12 29 30 12 29 30 12 15 26 12 15 26 12 15 26 21 22 21 22 21 22 41 42 43 41 42 43 41 42 43 11 16 19 11 16 19 11 16 19 17 35 36 17 35 36 17 35 36 9 31 32 9 31 32 9 31 32 1 17 1 17 1 17 44 45 46 44 45 46 44 45 46 10 33 34 10 33 34 10 33 34 20 37 38 20 37 38 20 37 38 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 16 39 40 16 39 40 16 39 40 20 48 49 20 48 49 50 51 50 51 2 21 47 2 21 47 2 21 47 13 39 40 13 39 40 14 48 49 14 48 49 14 48 49 58.9323 -179.9603 -60.8649 178.4518 55.6142 -63.0629 -51.722 -174.5596 66.7633 61.7677 -61.0699 -179.747 -54.2086 -173.2796 63.7444 176.8729 57.8019 -65.1742 61.4657 -57.6053 179.4186 48.8874 -73.4074 169.7291 177.8719 55.5771 -61.2864 -65.1868 172.5184 55.6548 61.1209 -176.5531 -57.2275 -176.3229 -53.9969 65.3286 -58.0636 64.2624 -176.4121 -53.8485 -174.6441 68.7865 -174.6438 64.5606 -52.0088 66.292 -54.5036 -171.073 52.4246 -72.4971 170.1595 172.9201 47.9984 -69.345 -67.2432 167.8351 50.4917 69.4007 -111.6949 -50.2023 128.7022 -167.9452 10.9593 61.3385 -178.4361 -59.0056 -179.7038 -59.4784 59.9521 -61.4985 58.7268 178.1573 -65.1012 173.4337 60.4494 163.9304 42.4654 -70.519 52.0848 -69.3803 177.6354 -170.2179 70.3073 -51.0751 -44.2443 -163.7191 74.8985 69.8537 -49.6211 -171.0035 58.3036 -62.8712 -179.72 167.5812 46.4064 -70.4424 -69.941 168.8842 52.0354 155.1684 -26.2519 40.3929 -141.0274 -84.5481 94.0317 178.3215 -61.7656 59.9665 -57.9175 61.9954 -176.2725 70.1858 -169.9013 -48.1692 -52.8908 -175.2241 69.2934 74.2629 -48.0703 -163.5528 -171.2544 66.4124 -49.0702 -53.3603 69.391 -174.6221 -179.9915 -57.2403 58.7466 65.0397 -172.209 -56.2221 -52.2383 69.5119 -174.8464 70.9945 -167.2554 -51.6137 -174.2612 -52.511 63.1307 53.121 175.9165 -69.4507 174.693 -62.5115 52.1213 -69.6731 53.1224 167.7552 26.2161 -90.165 145.4648 146.8458 30.4647 -93.9055 -93.3337 150.2852 25.915 55.5376 177.085 -66.9309 -123.4482 -1.9008 114.0833 0.8696 -179.4698 179.7516 -0.5878 175.9555 56.2675 -65.7419 51.8681 -67.8198 170.1708 -62.3 178.0121 56.0026 179.0851 -62.9383 59.4541 0.491 118.4676 -119.14 -176.5089 60.1271 -54.2602 -56.2359 -179.5999 66.0128 65.8474 -57.5166 -171.9039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18528 NPrTT= 92358 LenC2= 16914 LenP2D= 54110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.10D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00241 0.00427 0.00450 0.00505 0.00551 0.00557 0.00619 0.00684 0.00731 0.01186 0.01292 0.01369 0.01564 0.01756 0.01978 0.02424 0.02641 0.02699 0.02813 0.02825 0.02999 0.03141 0.03418 0.03740 0.03980 0.04103 0.04208 0.04248 0.04387 0.04550 0.04592 0.04655 0.04728 0.04746 0.04860 0.04878 0.04987 0.05050 0.05063 0.05232 0.05275 0.05282 0.05298 0.05439 0.05527 0.05558 0.05589 0.05604 0.05691 0.06034 0.06152 0.06574 0.06739 0.07020 0.07133 0.07394 0.07580 0.07795 0.07891 0.08202 0.08295 0.08329 0.08347 0.08391 0.08462 0.08480 0.08939 0.09107 0.10504 0.10834 0.11075 0.11254 0.12519 0.13031 0.13927 0.14484 0.15334 0.15515 0.15833 0.15963 0.16000 0.16000 0.16009 0.16029 0.16045 0.16182 0.16663 0.17622 0.17803 0.18389 0.19379 0.19833 0.21186 0.22385 0.23538 0.24285 0.24931 0.25843 0.26456 0.26707 0.26974 0.27189 0.27316 0.27749 0.27904 0.28056 0.28425 0.28689 0.28954 0.29000 0.29066 0.29364 0.30003 0.30342 0.30473 0.31754 0.33062 0.33575 0.33754 0.33847 0.33909 0.33921 0.33963 0.33990 0.34006 0.34012 0.34029 0.34046 0.34066 0.34075 0.34099 0.34117 0.34153 0.34184 0.34216 0.34232 0.34287 0.34319 0.34360 0.34393 0.34522 0.34589 0.34926 0.35331 0.36138 0.41614 0.52590 0.56262 0.91856 RFO step: Lambda=-2.10075861D-07. 1 2 0.00066738 0.00000025 0.00000019 0.00000010 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 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 2.37034 2.79150 1.87309 2.96390 2.99664 2.94199 2.10205 2.91339 2.92594 2.09713 2.99677 2.92289 2.93097 2.94587 2.93456 2.11000 2.91560 2.91126 2.95439 2.93454 2.93796 2.10174 2.93462 2.09223 2.09012 2.92110 2.09283 2.09753 2.09540 2.09021 2.09512 2.09190 2.94144 2.08524 2.09076 2.88082 2.57032 2.90493 2.09029 2.09822 2.92402 2.09317 2.08795 2.08546 2.08927 2.08222 2.08765 2.08373 2.08770 2.90490 2.10367 2.08555 2.09455 2.06761 2.07255 1.89834 1.95983 1.96504 1.83595 1.97172 1.86717 1.85242 1.87959 1.93847 1.91054 1.95042 1.89754 1.88679 1.89770 1.91997 1.93457 1.88361 1.89582 1.93097 1.96957 2.10931 1.85214 1.81795 1.84700 1.84962 1.90617 1.76618 1.98515 2.04226 1.93380 1.82677 1.95035 1.97616 1.85295 1.92598 1.88560 1.86718 1.97916 1.91914 1.90237 1.90730 1.90537 1.84571 1.96117 1.91551 1.89994 1.91064 1.91919 1.85432 1.92135 1.90405 1.93528 1.91350 1.92549 1.86316 1.96593 1.90235 1.91677 1.91563 1.90735 1.85236 1.79066 1.96590 1.93989 1.95638 1.93924 1.87290 2.02635 2.17031 2.08589 1.96489 1.94343 1.89158 1.87889 1.91956 1.86291 2.20676 2.18642 1.88998 1.84623 1.94653 2.00318 1.88001 1.92828 1.85718 1.95052 1.92701 1.95377 1.87923 1.87190 1.87797 1.90517 1.94537 1.96302 1.88711 1.88185 1.87878 1.95126 1.85293 1.91596 1.92790 1.90848 1.90638 1.92629 1.93209 1.94955 1.91123 1.87310 1.86968 2.15084 2.10564 2.02670 1.04248 -3.13715 -1.07867 3.10995 0.96908 -1.11307 -0.92427 -3.06514 1.13590 1.08536 -1.05551 -3.13766 -0.97316 -3.03241 1.10960 3.06455 1.00530 -1.13588 1.03252 -1.02673 3.11528 0.91169 -1.22941 3.03797 -3.12872 1.01337 -1.00244 -1.08797 3.05412 1.03832 1.02708 -3.08977 -0.98799 -3.12260 -0.95626 1.14551 -1.04145 1.12489 -3.05652 -0.93113 -3.06139 1.19904 -3.03052 1.12240 -0.90035 1.16518 -0.96509 -2.98784 0.95930 -1.22853 3.01115 3.04142 0.85360 -1.18991 -1.14752 2.94784 0.90433 1.15766 -2.02273 -0.91028 2.19251 -2.98223 0.12057 1.09545 -3.09653 -1.00477 -3.10385 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-0.00133 -0.00095 -0.00154 -0.00077 -0.00078 -0.00069 -0.00063 -0.00065 -0.00055 -0.00068 -0.00069 -0.00060 0.00034 0.00034 0.00060 0.00045 0.00044 0.00071 0.00043 0.00043 0.00069 -0.00014 -0.00011 -0.00018 -0.00013 -0.00010 -0.00017 -0.00005 -0.00002 -0.00008 -0.00078 -0.00078 -0.00067 -0.00087 -0.00087 -0.00076 -0.00106 -0.00106 -0.00094 -0.00094 -0.00063 -0.00103 -0.00072 -0.00097 -0.00066 -0.00020 -0.00019 -0.00016 0.00013 0.00014 0.00017 0.00006 0.00007 0.00011 -0.00025 -0.00014 -0.00016 -0.00057 -0.00046 -0.00048 -0.00040 -0.00029 -0.00031 0.00013 -0.00002 -0.00006 0.00043 0.00028 0.00024 0.00033 0.00018 0.00013 0.00053 0.00062 0.00022 0.00062 0.00071 0.00031 0.00075 0.00085 0.00044 0.00027 0.00018 0.00024 0.00012 0.00003 0.00009 0.00009 0.00000 0.00006 -0.00031 -0.00068 -0.00104 -0.00037 -0.00074 -0.00110 -0.00043 -0.00080 -0.00116 0.00032 0.00045 0.00024 0.00088 0.00101 0.00080 0.00023 0.00010 -0.00038 -0.00051 -0.00025 -0.00044 -0.00034 -0.00020 -0.00039 -0.00029 0.00000 -0.00019 -0.00009 0.00090 0.00110 0.00160 0.00059 0.00080 0.00130 0.00029 0.00026 0.00033 0.00032 0.00029 0.00036 0.00029 0.00026 0.00033 0.00001 0.00000 -0.00005 -0.00005 -0.00050 0.00018 0.00013 0.00007 -0.00009 0.00007 -0.00003 -0.00013 0.00004 0.00004 0.00012 -0.00009 0.00000 0.00010 -0.00002 -0.00009 -0.00001 -0.00001 0.00012 0.00000 0.00008 0.00004 0.00011 0.00006 0.00004 0.00018 0.00007 0.00012 0.00029 0.00012 0.00003 0.00011 -0.00001 0.00000 0.00008 0.00014 0.00022 -0.00018 0.00004 0.00009 0.00006 0.00009 0.00010 -0.00003 0.00006 -0.00005 0.00004 0.00012 0.00007 0.00009 0.00005 -0.00007 0.00011 -0.00009 0.00013 -0.00041 0.00030 0.00003 -0.00012 0.00004 0.00015 0.00016 -0.00007 -0.00016 0.00003 0.00010 -0.00012 -0.00005 0.00028 -0.00022 0.00009 -0.00014 0.00001 -0.00004 0.00005 0.00005 0.00011 -0.00018 0.00010 -0.00003 0.00005 -0.00008 -0.00004 -0.00014 0.00018 -0.00013 0.00002 0.00014 0.00011 0.00000 -0.00020 0.00011 -0.00011 0.00010 -0.00023 -0.00002 0.00032 0.00000 -0.00002 -0.00004 0.00021 0.00010 0.00024 -0.00009 -0.00022 -0.00025 0.00003 -0.00003 -0.00002 -0.00008 0.00010 0.00000 -0.00001 -0.00002 0.00018 0.00001 -0.00015 -0.00001 -0.00008 -0.00004 0.00011 0.00017 -0.00001 0.00013 -0.00019 0.00001 -0.00013 -0.00005 -0.00002 0.00007 -0.00017 0.00005 -0.00043 0.00039 -0.00037 0.00057 0.00016 0.00000 -0.00010 -0.00009 -0.00009 0.00011 -0.00012 0.00006 -0.00001 0.00004 -0.00001 0.00004 -0.00011 0.00009 0.00006 0.00016 -0.00003 -0.00016 -0.00009 -0.00003 -0.00001 0.00019 0.00021 -0.00027 0.00004 0.00002 -0.00006 0.00026 0.00045 0.00034 0.00020 0.00006 0.00014 -0.00035 -0.00050 -0.00042 -0.00029 -0.00043 -0.00035 0.00012 0.00011 0.00040 0.00051 0.00050 0.00079 0.00051 0.00050 0.00079 -0.00001 -0.00023 -0.00023 -0.00030 -0.00052 -0.00052 -0.00014 -0.00035 -0.00036 0.00031 0.00022 0.00020 0.00038 0.00029 0.00026 0.00023 0.00014 0.00012 -0.00008 0.00009 -0.00004 -0.00007 0.00010 -0.00002 0.00003 0.00019 0.00007 -0.00009 0.00023 0.00002 0.00002 0.00034 0.00013 -0.00012 0.00019 -0.00001 -0.00055 -0.00106 -0.00061 -0.00112 -0.00078 -0.00130 -0.00079 -0.00080 -0.00072 -0.00066 -0.00066 -0.00058 -0.00068 -0.00069 -0.00061 0.00025 0.00033 0.00048 0.00039 0.00047 0.00063 0.00034 0.00042 0.00057 -0.00022 -0.00021 -0.00032 -0.00023 -0.00022 -0.00033 -0.00017 -0.00017 -0.00027 -0.00069 -0.00077 -0.00066 -0.00086 -0.00094 -0.00083 -0.00094 -0.00102 -0.00091 -0.00092 -0.00059 -0.00092 -0.00059 -0.00091 -0.00058 0.00014 0.00015 0.00024 0.00041 0.00042 0.00051 0.00036 0.00036 0.00046 -0.00012 -0.00001 0.00002 -0.00043 -0.00033 -0.00030 -0.00033 -0.00022 -0.00019 0.00018 0.00004 -0.00004 0.00044 0.00031 0.00023 0.00041 0.00027 0.00020 0.00054 0.00073 0.00024 0.00069 0.00089 0.00040 0.00081 0.00100 0.00051 0.00019 0.00011 0.00012 0.00002 -0.00006 -0.00005 -0.00004 -0.00012 -0.00011 -0.00019 -0.00057 -0.00105 -0.00021 -0.00060 -0.00108 -0.00033 -0.00071 -0.00119 0.00021 0.00038 0.00001 0.00071 0.00087 0.00050 0.00016 0.00014 -0.00038 -0.00040 -0.00027 -0.00042 -0.00030 -0.00024 -0.00038 -0.00026 0.00002 -0.00013 -0.00001 0.00082 0.00099 0.00169 0.00049 0.00066 0.00136 0.00033 0.00030 0.00040 0.00034 0.00031 0.00041 0.00029 0.00026 0.00036 2.37035 2.79150 1.87304 2.96385 2.99614 2.94218 2.10219 2.91346 2.92585 2.09720 2.99673 2.92276 2.93102 2.94591 2.93468 2.10991 2.91560 2.91136 2.95437 2.93445 2.93795 2.10173 2.93474 2.09223 2.09020 2.92114 2.09294 2.09759 2.09544 2.09039 2.09519 2.09201 2.94173 2.08537 2.09079 2.88093 2.57031 2.90493 2.09038 2.09836 2.92424 2.09299 2.08799 2.08555 2.08933 2.08231 2.08775 2.08371 2.08777 2.90485 2.10372 2.08568 2.09462 2.06770 2.07260 1.89827 1.95994 1.96495 1.83607 1.97130 1.86747 1.85245 1.87947 1.93851 1.91069 1.95058 1.89747 1.88663 1.89773 1.92007 1.93446 1.88355 1.89610 1.93075 1.96966 2.10917 1.85214 1.81791 1.84705 1.84967 1.90628 1.76599 1.98525 2.04223 1.93385 1.82669 1.95031 1.97602 1.85313 1.92585 1.88562 1.86732 1.97927 1.91914 1.90216 1.90740 1.90525 1.84581 1.96094 1.91550 1.90026 1.91064 1.91917 1.85428 1.92156 1.90415 1.93551 1.91341 1.92527 1.86291 1.96596 1.90231 1.91676 1.91555 1.90745 1.85236 1.79065 1.96588 1.94007 1.95638 1.93909 1.87289 2.02627 2.17026 2.08600 1.96505 1.94342 1.89171 1.87870 1.91957 1.86278 2.20671 2.18640 1.89004 1.84605 1.94658 2.00275 1.88040 1.92791 1.85775 1.95069 1.92701 1.95367 1.87914 1.87181 1.87808 1.90505 1.94543 1.96301 1.88715 1.88184 1.87882 1.95115 1.85302 1.91601 1.92806 1.90845 1.90622 1.92621 1.93206 1.94953 1.91142 1.87332 1.86941 2.15088 2.10566 2.02664 1.04274 -3.13670 -1.07833 3.11016 0.96914 -1.11293 -0.92462 -3.06564 1.13548 1.08507 -1.05594 -3.13801 -0.97305 -3.03231 1.11000 3.06505 1.00580 -1.13509 1.03302 -1.02623 3.11607 0.91167 -1.22964 3.03774 -3.12903 1.01285 -1.00296 -1.08810 3.05377 1.03796 1.02739 -3.08955 -0.98780 -3.12222 -0.95597 1.14578 -1.04122 1.12503 -3.05641 -0.93121 -3.06131 1.19900 -3.03058 1.12251 -0.90037 1.16520 -0.96489 -2.98777 0.95921 -1.22830 3.01117 3.04144 0.85394 -1.18978 -1.14765 2.94803 0.90432 1.15711 -2.02380 -0.91089 2.19139 -2.98301 0.11927 1.09466 -3.09733 -1.00549 -3.10450 -1.01330 1.07853 -1.04001 1.05119 -3.14016 -1.08322 3.03572 1.08714 2.88117 0.71692 -1.23166 0.93502 -1.22923 3.10537 -2.94083 1.23552 -0.86703 -0.70485 -2.81169 1.36895 1.23940 -0.86743 -2.96999 0.98387 -1.11662 3.11956 2.97527 0.87477 -1.17224 -1.21632 2.96637 0.91936 2.69078 -0.45802 0.62219 -2.52660 -1.52548 1.60892 3.05523 -1.14458 0.96744 -1.07253 1.01084 3.12287 1.14374 -3.05607 -0.94404 -0.95910 -3.08951 1.17124 1.25587 -0.87453 -2.89696 -2.99144 1.16134 -0.86110 -0.92925 1.18261 -3.05670 -3.12985 -1.01798 1.02589 1.10612 -3.06520 -1.02133 -0.92883 1.16606 -3.07055 1.21895 -2.96934 -0.92276 -3.05317 -0.95827 1.08830 0.93799 3.06090 -1.19760 3.07085 -1.08943 0.93525 -1.18144 0.94146 2.96615 0.40827 -1.63128 2.53787 2.52163 0.48208 -1.63195 -1.66622 2.57742 0.46338 0.99646 3.11549 -1.08612 -2.10783 0.01120 2.09277 0.02185 -3.12118 3.12286 -0.02016 3.02928 0.96989 -1.12847 0.88081 -1.17858 3.00624 -1.14231 3.08149 0.98312 -3.11469 -1.03096 0.99157 0.03399 2.11773 -2.14293 -3.09466 1.05729 -0.96644 -0.97604 -3.10728 1.15218 1.12366 -1.00758 -3.03131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000015 0.003517 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.950035e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 16 20 52 4 5 9 23 6 10 24 8 14 18 7 13 25 11 16 19 12 15 26 11 27 28 12 29 30 31 32 33 34 17 35 36 21 22 20 37 38 17 39 40 41 42 43 44 45 46 21 47 48 49 50 51 1.2543 1.4772 0.9912 1.5684 1.5858 1.5568 1.1124 1.5417 1.5483 1.1098 1.5858 1.5467 1.551 1.5589 1.5529 1.1166 1.5429 1.5406 1.5634 1.5529 1.5547 1.1122 1.5529 1.1072 1.106 1.5458 1.1075 1.11 1.1088 1.1061 1.1087 1.107 1.5565 1.1035 1.1064 1.5245 1.3602 1.5372 1.1061 1.1103 1.5473 1.1077 1.1049 1.1036 1.1056 1.1019 1.1047 1.1027 1.1048 1.5372 1.1132 1.1036 1.1084 1.0941 1.0967 -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 = 0.0001|-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 = 0.0001|-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 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 A111 A112 20 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 8 8 14 4 4 4 7 7 13 6 6 6 11 11 16 5 5 5 12 12 15 3 3 3 11 11 27 4 4 4 12 12 29 7 7 7 9 9 31 8 8 8 10 10 33 6 6 6 17 17 35 5 5 21 8 8 8 20 20 37 1 1 7 13 13 13 16 16 39 5 5 5 41 41 42 7 7 7 44 44 45 2 2 2 15 15 21 14 14 14 20 20 48 14 14 50 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 52 5 9 23 9 23 23 6 10 24 10 24 24 8 14 18 14 18 18 7 13 25 13 25 25 11 16 19 16 19 19 12 15 26 15 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 17 35 36 35 36 36 21 22 22 20 37 38 37 38 38 7 17 17 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 15 21 47 21 47 47 20 48 49 48 49 49 50 51 51 108.7671 112.2901 112.5887 105.192 112.971 106.9809 106.136 107.6923 111.0663 109.4659 111.7506 108.7211 108.1052 108.7301 110.0061 110.8429 107.9226 108.6225 110.6366 112.848 120.8546 106.1196 104.1608 105.8252 105.9755 109.2155 101.1946 113.7407 117.0128 110.7985 104.6662 111.7469 113.2258 106.166 110.3507 108.0371 106.9815 113.3975 109.9583 108.9975 109.28 109.1695 105.7512 112.3668 109.7509 108.8586 109.4715 109.9614 106.2447 110.0853 109.094 110.8831 109.6354 110.3222 106.7514 112.6397 108.9964 109.8229 109.7577 109.2833 106.1324 102.5971 112.6378 111.1475 112.0922 111.1103 107.3092 116.1013 124.3494 119.5126 112.5797 111.3502 108.3794 107.6524 109.9829 106.7369 126.438 125.2727 108.2878 105.781 111.5278 114.7736 107.7167 110.4824 106.4086 111.7568 110.4097 111.9426 107.6717 107.2517 107.5997 109.1582 111.4616 112.4728 108.1234 107.8221 107.6462 111.7992 106.165 109.7761 110.4603 109.348 109.2273 110.3686 110.7008 111.7008 109.5053 107.3208 107.125 123.2342 120.6444 116.1214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 52 52 52 5 5 5 9 9 9 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 6 6 6 24 24 24 3 3 3 14 14 14 18 18 18 3 3 8 8 18 18 3 3 3 8 8 8 14 14 14 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 16 16 16 19 19 19 6 6 11 11 19 19 6 6 6 11 11 11 16 16 16 5 5 5 15 15 15 26 26 26 5 5 5 12 12 12 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 5 5 5 22 22 22 5 5 21 21 8 8 8 37 37 37 38 38 38 1 1 1 7 7 7 2 2 2 15 15 15 47 47 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 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32 1 17 1 17 1 17 44 45 46 44 45 46 44 45 46 10 33 34 10 33 34 10 33 34 20 37 38 20 37 38 20 37 38 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 16 39 40 16 39 40 16 39 40 20 48 49 20 48 49 50 51 50 51 2 21 47 2 21 47 2 21 47 13 39 40 13 39 40 14 48 49 14 48 49 14 48 59.7297 -179.7456 -61.8032 178.1872 55.5243 -63.774 -52.9566 -175.6195 65.0822 62.1865 -60.4764 -179.7746 -55.7581 -173.7444 63.5751 175.5856 57.5994 -65.0811 59.1589 -58.8273 178.4922 52.2359 -70.4399 174.063 -179.2625 58.0618 -57.4354 -62.3358 174.9884 59.4913 58.8473 -177.0306 -56.6079 -178.9117 -54.7896 65.6331 -59.6708 64.4513 -175.126 -53.3499 -175.405 68.6997 -173.6359 64.3091 -51.5862 66.7597 -55.2954 -171.1907 54.9636 -70.3895 172.526 174.2607 48.9076 -68.1768 -65.7481 168.8988 51.8144 66.3291 -115.8941 -52.1552 125.6216 -170.8689 6.9079 62.7647 -177.418 -57.569 -177.8374 -58.02 61.8289 -59.5493 60.2681 -179.883 -62.0783 173.9147 62.2607 165.0562 41.0493 -70.6048 53.5532 -70.4537 177.8922 -168.4844 70.8024 -49.6591 -40.3718 -161.0849 78.4536 71.0223 -49.6908 -170.1523 56.4114 -63.9334 178.7754 170.5194 50.1747 -67.1166 -69.6363 170.0189 52.7277 154.2229 -26.2088 35.7017 -144.73 -87.3511 92.2172 175.0434 -65.5885 55.4166 -61.475 57.8931 178.8982 65.5111 -175.1208 -54.1157 -54.9459 -177.015 67.1064 71.9812 -50.0879 -165.9666 -171.3783 66.5526 -49.3261 -53.2521 67.7564 -175.134 -179.3522 -58.3437 58.7658 63.3528 -175.6387 -58.5292 -53.2489 66.7687 -175.9435 69.8012 -170.1813 -52.8934 -174.98 -54.9624 62.3254 53.7321 175.3702 -68.6245 175.9457 -62.4162 53.5891 -67.6893 53.9488 169.9542 23.4027 -93.4327 145.4695 144.4909 27.6555 -93.4423 -95.4488 147.7159 26.6181 57.0805 178.4827 -62.2309 -120.8104 0.5918 119.8782 1.2427 -178.838 178.9486 -1.1321 173.5807 55.5946 -64.6396 50.4804 -67.5057 172.2601 -65.4503 176.5636 56.3294 -178.5058 -59.126 56.7162 1.9196 121.2994 -122.8584 -177.3298 60.561 -55.3957 -55.9424 -178.0516 65.9917 64.3641 -57.745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.29556 1.31494 1.34317 1.36974 1.41660 1.41929 1.44933 1.46883 1.47345 1.51134 1.52982 1.62938 1.65914 1.73094 1.78946 22.40925 22.48004 22.55134 22.56629 22.59631 22.60521 22.62190 22.63668 22.65217 22.67231 22.68081 22.69343 22.69574 22.70865 22.72398 22.73458 22.74388 22.76090 22.77428 22.77865 41.54945 41.56764 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 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0.00045 0.01123 -0.01386 0.00801 0.01165 0.00737 -0.00366 -0.02869 0.01873 -0.01187 -0.00526 0.05775 0.00836 0.03119 -0.04112 0.01986 -0.04405 0.02674 0.02519 0.06096 -0.02170 0.02043 -0.02186 -0.01836 0.00209 0.04171 -0.09682 0.00385 0.00401 0.02800 -0.07882 -0.20248 0.02144 0.05172 0.08938 -0.05038 -0.08742 -0.05456 -0.03674 -0.10689 -0.13846 0.05058 0.09207 0.39300 -0.09881 0.15992 -0.17039 -0.28038 -0.06709 -0.06766 -0.02198 0.25743 0.24747 0.03861 -0.03624 -0.13996 -0.11562 -0.01351 -0.23144 -0.12303 -0.13179 -0.01686 -0.38621 0.12985 -0.39674 0.20452 0.02663 -0.30448 0.17668 -0.41060 -0.43038 -0.10445 -0.32352 -0.05826 -0.15690 -0.01396 0.08806 -0.29305 0.25119 -0.04467 0.07058 0.33599 -0.15257 -0.10046 -0.03360 0.13209 0.15226 0.09547 0.06767 0.07720 0.02334 0.00270 0.03642 0.11243 -0.00133 0.07561 -0.14234 0.16579 -0.12689 -0.02639 0.06870 -0.07931 -0.01236 -0.02266 0.55915 0.00150 -0.00281 0.00069 -0.00041 -0.00235 -0.00113 0.00257 0.00462 -0.00265 -0.00394 0.00013 0.00396 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0.01111 -0.11238 -0.22885 0.34929 0.29655 0.10535 -0.32705 0.08182 0.00074 -0.22316 0.10214 -0.03532 0.36480 -0.20532 0.42911 -0.00593 -0.06961 -0.10465 -0.15974 -0.11598 -0.22684 0.01622 -0.22837 -0.13375 -0.01781 0.08334 -0.22134 -0.02356 -0.00346 0.12328 -0.10781 -0.00895 0.20930 0.01977 0.10534 0.00528 0.32397 0.21053 -0.27514 0.04616 -0.04488 0.13054 -0.03905 -0.12052 0.04753 -0.05392 0.06559 -0.00312 0.02575 -0.00793 0.05807 -0.30978 -0.30446 0.23505 0.04961 0.17204 -0.26171 0.14145 0.17975 -0.07200 0.25727 -0.13044 -0.12349 0.11038 0.08422 -0.18013 -0.26060 0.15107 0.15740 -0.01773 -0.06209 -0.08558 0.03572 -0.03759 -0.00672 -0.10606 -0.23723 -0.06143 0.09606 0.30506 -0.08239 0.06849 -0.03873 -0.11179 0.11549 0.31595 -0.01916 -0.26761 -0.59571 0.38314 -0.27684 0.37538 0.83051 0.10957 0.10257 0.12883 -1.11278 -0.97925 0.18796 0.12426 0.01000 0.83321 -0.09370 0.52295 0.16122 0.10565 0.06230 0.58626 0.10438 0.23825 -0.08471 0.05324 0.19360 -0.03785 -0.15323 -0.17300 -0.00887 0.14152 0.09055 -0.06574 0.09757 -0.09925 0.02887 -0.15568 0.12919 0.05607 0.09376 0.01427 -0.02551 -0.05900 -0.16623 0.05248 -0.20457 -0.20276 -0.01500 -0.00660 -0.00766 -0.04462 -0.16028 -0.28438 -0.22805 -0.04707 0.04552 0.15733 -0.01426 0.35639 0.00892 -0.03066 0.00411 -0.30376 -0.03307 0.01561 0.00205 -0.00328 -0.00131 -0.00067 -0.00063 0.00812 -0.01440 -0.03223 -0.01575 0.03034 -0.02820 0.00099 -0.00299 0.02481 -0.00303 0.01212 -0.00238 0.02683 -0.01085 0.00050 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.0508 -3.2939 3.0352 4.9262 -148.1198 -130.6584 -140.6343 -3.4828 4.8711 5.1850 -8.3157 9.1458 -0.8301 -3.4828 4.8711 5.1850 -97.6504 -3.7629 7.6402 -21.8929 -78.7446 56.4934 17.5197 -5.8940 -11.1396 8.6569 -6765.9712 -1745.7806 -1304.3747 -70.2539 215.5358 43.3151 14.7066 -93.4301 -0.4278 -1279.5861 -1417.8947 -476.6662 120.8246 50.9819 -3.1107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,19,18,12,10,13,17,9,11,21,15,14,8,20,4,6,3,16,7,5,2,1/CRV:1.3,12.3,18.3,22.1/rA:52O1OCCCCCCCCCCCC3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s7s9;s8s10;s6;s5;s8;s1s7;s13s16;s5;s7;s2s15;s14s20;s14;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5051701 0.1778343 0.1696815 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= 272 272 272 272 272 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 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= 18528 NPrTT= 92358 LenC2= 16884 LenP2D= 53935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.763960245720 -928.957940225182 -0.193979979462 -929.216722059301 -0.258781834119 -928.569264281535 0.647457777766 -929.216210163882 -0.646945882347 -929.290501823932 -0.074291660050 -929.290722397846 -0.000220573914 -929.290831824276 -0.000109426431 -929.290838319166 -0.000006494889 -929.291127964897 -0.000289645732 -929.291135554355 -0.000007589458 -929.291134382224 0.000001172131 -929.291135732846 -0.000001350622 -929.291135763233 -0.000000030387 -929.291135764627 -0.000000001393 -929.291135764843 -0.000000000216 -929.291135764908 -0.000000000065 -929.291135765 17 9.255496469039e+02 -6.177957706922e+03 2.315121743039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. -8.06851081e-01 -1.29590482e+00 1.19412224e+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 8 8 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 0.029465557 0.032795584 -0.025144592 -0.002977036 0.007989636 -0.032376021 0.002573020 0.003417271 0.001313260 -0.003790503 -0.001467775 -0.007079003 -0.001324091 0.003353923 0.008084323 -0.011800240 -0.001395409 0.014975647 -0.006709064 -0.007183167 -0.008397520 0.000603960 -0.007538649 -0.004893472 -0.000819063 -0.003836076 0.001210634 0.000288022 0.000069433 0.001670785 0.000527685 0.005813238 -0.001668709 -0.000325256 0.001600468 0.003943240 -0.001149211 -0.013986177 0.000204764 0.004223092 -0.008958167 -0.001401894 0.002006111 0.004273798 0.006484970 -0.003856895 -0.005603588 0.010000851 -0.008229297 -0.002725559 0.011400848 -0.002203601 0.001276349 -0.004053907 0.002603114 -0.000840667 0.004170909 0.011941105 -0.000307684 0.009864199 -0.001947122 0.003137589 -0.002788002 0.000301053 0.006468714 0.007354773 -0.002399140 -0.004514894 -0.007470327 0.002246853 0.003064526 0.008411825 -0.001671834 0.003535771 -0.007136226 -0.005302542 0.003862942 0.004933375 -0.000430368 0.003114655 0.007881375 -0.005962926 0.003320427 -0.001662197 0.005279048 -0.004630664 0.002148481 0.000100639 -0.001347562 -0.008706316 0.000183800 -0.003212910 -0.006576361 0.002692858 0.006118728 0.000387164 -0.005288625 -0.005587666 -0.001302043 0.001339525 0.001386001 0.007553651 -0.002731336 -0.006275717 0.000676901 0.001114825 -0.000759072 0.006742096 0.004337568 0.002853213 -0.005237254 -0.003968991 -0.007491789 0.003924002 0.004470222 -0.003018150 -0.006259400 0.009684473 -0.000782631 -0.003597168 0.001865692 0.006340488 -0.000814545 -0.005877186 0.000548467 0.001043698 0.004374938 -0.005669921 0.000550384 0.002104540 0.004971244 -0.002824392 -0.006004026 0.000012670 0.003080677 0.003307898 -0.005381679 0.003377639 -0.005027544 0.003361987 0.012386472 -0.003469688 0.004387387 0.001487060 0.005596158 -0.006387705 -0.005783741 0.002570593 0.002834080 0.007836811 -0.004789085 0.003768232 -0.003916601 -0.007747682 -0.014773544 -0.004011123 0.032795584 0.007103588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.305579683497 -929.305627512790 -0.000047829293 -929.305626482706 0.000001030084 -929.305628033965 -0.000001551259 -929.305628138007 -0.000000104043 -929.305628158987 -0.000000020979 -929.305628160870 -0.000000001884 -929.305628160957 -0.000000000087 -929.305628160961 -0.000000000004 -929.305628161 9 9.243970789407e+02 -6.146905874226e+03 2.300309579437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755785 -18.752205 -9.980161 -9.948641 -9.917366 -9.912731 -9.908622 -9.906874 -9.904018 -9.903465 -9.901487 -9.901193 -9.900589 -9.894816 -9.894621 -9.893496 -9.892104 -9.891575 -9.890175 -9.887274 -9.882602 -9.882237 -0.947117 -0.922494 -0.792301 -0.773486 -0.728561 -0.718664 -0.699047 -0.685760 -0.669001 -0.646548 -0.624667 -0.614809 -0.597668 -0.592555 -0.559499 -0.548143 -0.528766 -0.518778 -0.500647 -0.489768 -0.465610 -0.454012 -0.441246 -0.432375 -0.423756 -0.416892 -0.411178 -0.406422 -0.400033 -0.392087 -0.385321 -0.379791 -0.372737 -0.367210 -0.360458 -0.352325 -0.348229 -0.344927 -0.340961 -0.337068 -0.333477 -0.331827 -0.328167 -0.316963 -0.308901 -0.307706 -0.306847 -0.300772 -0.298424 -0.291247 -0.289351 -0.283665 -0.278093 -0.274104 -0.266047 -0.260141 -0.250705 -0.244177 -0.217500 -0.210963 -0.189326 -0.060386 -0.020895 0.042205 0.064260 0.068281 0.070074 0.076065 0.087593 0.093961 0.095551 0.106090 0.108802 0.113549 0.114860 0.120564 0.124601 0.124676 0.127654 0.132171 0.136718 0.140071 0.142968 0.146278 0.149244 0.151854 0.154820 0.162567 0.163694 0.167927 0.171416 0.177081 0.179199 0.183002 0.189827 0.191593 0.194447 0.198395 0.202173 0.203830 0.208142 0.210949 0.217289 0.220179 0.223674 0.229712 0.231591 0.238942 0.240860 0.244438 0.248285 0.254037 0.258230 0.266157 0.280375 0.287202 0.290518 0.297371 0.298851 0.307444 0.314394 0.317026 0.324178 0.337803 0.340276 0.344517 0.353388 0.356912 0.363394 0.370631 0.373787 0.376719 0.379830 0.386499 0.391781 0.399104 0.409162 0.415167 0.424493 0.429536 0.437006 0.445828 0.452224 0.457331 0.462344 0.467808 0.477169 0.485307 0.490605 0.500175 0.503418 0.509130 0.516696 0.523608 0.528247 0.535009 0.554676 0.557910 0.567601 0.575136 0.579923 0.582071 0.594091 0.599533 0.627441 0.628694 0.636747 0.644030 0.647956 0.669035 0.696337 0.703086 0.741790 0.761044 0.769102 0.800285 0.810997 0.827147 0.848082 0.859620 0.870246 0.881625 0.889526 0.893408 0.901641 0.902711 0.932594 0.940245 0.952062 0.956821 0.965743 0.975327 0.982133 0.987025 1.014433 1.023274 1.036259 1.051311 1.064256 1.069590 1.079437 1.083510 1.088851 1.098467 1.111302 1.130092 1.139846 1.146158 1.150558 1.164570 1.168050 1.173686 1.186754 1.191764 1.194872 1.215028 1.219575 1.233623 1.251094 1.267036 1.269858 1.290045 1.309794 1.330165 1.360493 1.403548 1.411128 1.439193 1.457544 1.462366 1.501961 1.519823 1.618716 1.643313 1.715672 1.765092 22.402560 22.472838 22.545571 22.561127 22.590755 22.602033 22.617333 22.629659 22.646338 22.664171 22.669680 22.682787 22.684779 22.695892 22.710310 22.724807 22.733544 22.755356 22.766642 22.772510 41.534572 41.557345 29.118227 29.116721 15.955199 15.960184 15.958708 15.956777 15.955700 15.958312 15.955951 15.956531 15.957833 15.956725 15.957241 15.957139 15.955944 15.957003 15.955936 15.955125 15.957086 15.956730 15.954905 15.955352 2.654842 2.518973 1.299789 1.356551 1.419697 1.348575 1.442199 1.453141 1.470617 1.459887 1.463446 1.430127 1.400973 1.506109 1.369451 1.350218 1.509199 1.310957 1.357962 1.183305 1.222044 1.327161 1.298317 1.038939 1.100008 1.123753 1.075871 1.085137 1.521236 1.172677 1.164096 1.150461 1.144375 1.151206 1.298190 1.196720 1.140735 1.438829 1.147978 1.155933 1.497521 1.346402 1.252136 1.242233 1.382697 1.253019 1.298350 1.236097 1.384568 1.527304 1.374683 1.346330 1.623102 1.322228 1.529606 1.342041 1.511491 1.472164 1.879068 1.526649 2.221840 2.008517 1.416000 1.418614 1.060515 1.106861 1.175085 1.107042 1.170021 1.091821 1.217464 1.062014 1.126096 1.135324 1.241919 1.185800 1.095653 1.231642 1.309704 1.251207 1.157755 1.362773 1.283441 1.100985 1.326440 1.305327 1.260880 1.398936 1.345302 1.295844 1.391488 1.278671 1.344588 1.337160 1.380738 1.381358 1.319191 1.329276 1.326540 1.376714 1.456603 1.296221 1.336033 1.334649 1.351393 1.477378 1.486092 1.520031 1.571155 1.417900 1.397348 1.494497 1.565098 1.535192 1.425965 1.473211 1.668412 1.598028 1.766785 1.506771 1.485646 1.590806 1.704336 1.661084 1.801474 1.720383 1.924473 1.839546 2.137191 2.021892 2.017031 1.914847 1.714259 2.166435 2.321381 2.448652 2.191509 2.129205 2.009844 2.246823 2.159581 2.007432 2.283995 2.109719 2.273952 2.087481 1.772648 2.163598 2.240895 2.066165 2.208101 2.066283 2.233734 2.693156 2.220554 1.892086 2.029573 2.084335 2.403259 2.391312 2.176504 2.150024 2.126233 2.026668 2.006737 1.975035 2.025802 1.964880 2.170118 2.131309 2.209915 2.201810 2.135255 2.055676 2.104336 2.505611 2.262261 2.512467 2.491147 2.553238 2.579188 2.893845 2.941687 2.594316 2.801104 2.745386 2.795369 2.852888 2.816215 2.976950 2.871550 2.980136 2.924781 2.923796 3.063291 2.986323 2.947943 2.969198 2.845734 3.053478 2.706466 2.738516 2.943287 2.757178 2.715982 2.764952 2.718234 2.717451 2.855767 2.720127 2.712546 2.770932 2.789178 2.807544 2.693503 2.773396 2.775676 2.779974 2.826777 2.891178 2.827235 2.860014 3.011200 2.923661 2.824025 2.885291 2.827468 3.156702 3.082418 3.029201 2.955612 3.343288 3.310563 3.255317 5.116770 4.797726 57.416423 57.414044 57.409099 57.407452 57.410196 57.411440 57.406999 57.406321 57.398931 57.403604 57.369220 57.393773 57.398844 57.388035 57.381447 57.387742 57.395953 57.404197 57.396363 57.406144 105.847004 105.842924 9.243970789407D+02 PT6752.200S Sat Sep 2 18:52:26 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13247 0.85919 0.97579 0.83797 1.15242 1.23318 1.01032 0.31303 0.33349 0.30971 1.13228 0.85949 0.94240 0.90743 1.28446 1.09827 1.08557 0.45707 0.29652 0.35298 1.17433 0.81392 0.71645 0.63157 0.84965 0.86641 0.89646 0.01213 0.06473 0.11769 1.17427 0.81389 0.71882 0.58820 0.86942 0.86749 0.90171 0.02505 0.03031 0.10960 1.17437 0.81378 0.71399 0.64000 0.85583 0.85790 0.85754 -0.01685 -0.00032 -0.09813 1.17428 0.81391 0.71650 0.61422 0.88266 0.86018 0.89703 0.04185 0.01236 0.16877 1.17425 0.81384 0.72140 0.51825 0.87398 0.88549 0.86504 -0.08360 -0.02430 -0.10001 1.17432 0.81400 0.71776 0.61457 0.88964 0.85359 0.87619 0.07973 0.01834 0.04379 1.17424 0.81408 0.71851 0.65550 0.87512 0.88473 0.91806 0.11385 0.15795 0.22245 1.17423 0.81413 0.72059 0.64161 0.88324 0.88978 0.91294 0.10862 0.15590 0.23548 1.17425 0.81410 0.72102 0.65758 0.86833 0.90743 0.90423 0.11223 0.19429 0.19284 1.17424 0.81411 0.71986 0.65533 0.87489 0.89568 0.90969 0.10034 0.16323 0.20087 1.17422 0.81415 0.72015 0.63590 0.86502 0.91477 0.91022 0.09670 0.22066 0.21401 1.17446 0.81387 0.75420 0.38226 0.79969 0.89456 0.86149 0.01404 -0.09075 -0.15471 1.17425 0.81408 0.72303 0.63295 0.90198 0.88826 0.89524 0.18903 0.16565 0.17610 1.17465 0.81361 0.79490 0.37708 0.84381 0.90077 0.71549 0.12341 0.07891 0.16052 1.17420 0.81413 0.72543 0.61922 0.91376 0.87468 0.91782 0.16561 0.09868 0.21240 1.17419 0.81420 0.72088 0.73970 0.92724 0.92635 0.87365 0.26917 0.25289 0.17668 1.17419 0.81421 0.72222 0.72352 0.93106 0.92634 0.87357 0.25030 0.24958 0.16047 1.17438 0.81405 0.74339 0.52790 0.91886 0.89573 0.75626 0.18172 0.05336 0.02492 1.17420 0.81407 0.72276 0.68761 0.91841 0.89411 0.89536 0.21781 0.17508 0.15499 1.17436 0.81411 0.74483 0.67046 0.83710 0.89704 0.91422 0.27879 0.17962 0.30015 0.52306 0.25877 0.52532 0.22623 0.52018 0.23906 0.52154 0.26464 0.52233 0.26001 0.51840 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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 1.13254 0.85914 0.97875 0.85369 1.15196 1.21322 1.00384 0.33177 0.34345 0.31236 1.13237 0.85943 0.94609 0.92326 1.27969 1.10308 1.04903 0.46566 0.32095 0.35846 1.17435 0.81393 0.71573 0.63748 0.84718 0.86437 0.88979 0.01058 0.05158 0.11894 1.17431 0.81390 0.71739 0.60326 0.86309 0.86336 0.89414 0.02480 0.03092 0.11686 1.17437 0.81378 0.71373 0.63613 0.85295 0.85543 0.85934 -0.00553 0.00305 -0.10438 1.17434 0.81392 0.71600 0.63176 0.87300 0.84944 0.89161 0.03847 0.01752 0.15074 1.17434 0.81385 0.71970 0.54607 0.86054 0.87628 0.85319 -0.07065 -0.02080 -0.06633 1.17436 0.81400 0.71737 0.62459 0.88444 0.84907 0.86695 0.08068 0.02495 0.04185 1.17426 0.81410 0.71685 0.67266 0.87432 0.88071 0.90803 0.12532 0.15483 0.20453 1.17428 0.81415 0.71923 0.65810 0.87446 0.88141 0.90636 0.10855 0.15725 0.22004 1.17429 0.81413 0.71992 0.66887 0.86208 0.90118 0.89653 0.11057 0.19165 0.18101 1.17428 0.81414 0.71876 0.66946 0.86612 0.89039 0.90272 0.09696 0.15856 0.19645 1.17427 0.81418 0.71925 0.65578 0.85232 0.90598 0.90383 0.09648 0.21577 0.20303 1.17449 0.81387 0.75376 0.39740 0.79672 0.88275 0.86336 0.01971 -0.07932 -0.16728 1.17428 0.81412 0.72176 0.64397 0.89768 0.88480 0.88566 0.18850 0.16279 0.15777 1.17474 0.81366 0.79391 0.39468 0.83482 0.88170 0.70346 0.12021 0.08303 0.15837 1.17427 0.81414 0.72296 0.64808 0.90580 0.86109 0.90812 0.16952 0.10630 0.20037 1.17421 0.81421 0.71949 0.74845 0.92231 0.92194 0.87315 0.26469 0.25071 0.17284 1.17423 0.81423 0.72099 0.73077 0.92432 0.91995 0.86440 0.24385 0.24586 0.15956 1.17447 0.81405 0.74107 0.55235 0.91280 0.88703 0.73032 0.18911 0.05539 0.02134 1.17424 0.81408 0.72176 0.69856 0.91313 0.88813 0.88699 0.22038 0.17094 0.14847 1.17439 0.81414 0.74378 0.68113 0.83012 0.88506 0.91436 0.27495 0.18716 0.28715 0.51793 0.27432 0.51890 0.24525 0.51495 0.26765 0.51640 0.27765 0.51687 0.27390 0.51390 0.25307 0.51615 0.26973 0.51543 0.27233 0.51318 0.27334 0.51285 0.26223 0.51406 0.28931 0.51648 0.26772 0.51588 0.25068 0.51499 0.26920 0.51396 0.25379 0.51418 0.29394 0.50583 0.24736 0.50755 0.24617 0.51271 0.26452 0.51067 0.26373 0.51559 0.25698 0.50952 0.24875 0.51277 0.25182 0.51264 0.26084 0.51697 0.27773 0.51297 0.25624 0.51023 0.26268 0.51595 0.25477 0.51362 0.26571 0.49070 0.17856 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 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 -0.180702 -0.438007 -0.123928 -0.102018 0.201135 -0.156794 0.313824 -0.078250 -0.525603 -0.513839 -0.520221 -0.487843 -0.540888 0.544547 -0.531329 0.041421 -0.510664 -0.862004 -0.798169 -0.077921 -0.636685 -0.792241 0.207754 0.235846 0.217399 0.205956 0.209228 0.233028 0.214122 0.212244 0.213481 0.224923 0.196631 0.215798 0.233435 0.215804 0.232248 0.191886 0.246805 0.246272 0.222776 0.225599 0.227426 0.241728 0.235406 0.226517 0.205300 0.230787 0.227091 0.229283 0.220671 0.330736 0.00000 -8.64794258e-01 -1.34804846e+00 1.25346402e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1981 -3.4264 3.1860 5.1694 -147.6509 -131.1995 -141.6288 -3.6488 5.9093 6.1347 -7.4912 8.9603 -1.4691 -3.6488 5.9093 6.1347 -97.3507 -4.4844 10.9683 -21.5196 -79.5468 55.4057 9.9099 -10.0979 -10.2254 6.8524 -6758.0146 -1759.1184 -1386.4155 -72.0369 272.8524 42.8508 24.4776 -50.4066 23.1735 -1289.8248 -1432.2127 -489.6772 146.3354 60.8097 4.8274 0 -929.3056282 6.594E-9 3.372E-5 -5.5695071,6.661733,-1.0922259,-2.7127943,4.3934248,4.5609833 C01 [X(C20H30O2)] -0.8647943 -1.3480485 1.253464 @ 0.000005558 0.000015273 -0.000039801 0.000005667 -0.000020029 -0.000027847 -0.000107199 -0.000084004 0.000056316 -0.000047118 -0.000017001 0.000004244 0.000087447 -0.000002742 -0.000060449 -0.000015944 0.000039025 -0.000049086 -0.000048778 0.000014512 -0.000004543 -0.000015413 -0.000010158 0.000000907 0.000006824 0.000049874 0.000045951 0.000012750 0.000039841 -0.000020800 0.000040969 -0.000071811 0.000025593 -0.000002148 0.000052379 -0.000025761 -0.000040677 -0.000010049 0.000067807 0.000022262 0.000024036 0.000049915 -0.000009869 0.000040274 0.000047352 0.000011652 0.000027171 0.000058259 0.000075181 -0.000091154 -0.000183153 -0.000005484 0.000036585 -0.000034717 -0.000015034 -0.000011630 0.000010682 0.000046154 0.000005851 0.000000863 -0.000036438 -0.000067444 0.000002641 0.000006968 -0.000042458 0.000002204 0.000003330 -0.000006759 -0.000046194 0.000013796 -0.000009284 0.000028506 0.000004489 0.000001704 0.000016699 0.000000816 -0.000000363 0.000009113 -0.000003604 -0.000002816 0.000003616 -0.000025027 0.000001165 -0.000023458 0.000021797 -0.000025016 0.000015593 -0.000013438 -0.000024901 -0.000012505 -0.000001725 0.000012738 -0.000021002 0.000001270 0.000059840 -0.000012688 -0.000012238 -0.000018523 -0.000004220 -0.000000327 0.000010007 0.000038877 -0.000014668 -0.000036589 -0.000011964 0.000019575 -0.000005639 0.000008214 0.000011708 0.000000967 -0.000025590 -0.000020569 -0.000039366 -0.000002389 -0.000017560 -0.000000960 0.000046984 -0.000003626 0.000025050 0.000055109 0.000016240 0.000029971 0.000016743 -0.000020661 0.000018142 0.000003016 0.000028744 -0.000015108 0.000001639 0.000020286 0.000026230 -0.000016317 0.000007387 -0.000004005 -0.000008653 0.000013734 -0.000017166 0.000001975 -0.000009573 0.000010600 0.000020780 -0.000001655 0.000041410 -0.000017727 0.000010884 0.000012337 -0.000021463 0.000006579 0.000015683 0.000029818 -0.000005212 0.000018451 -0.000008886 -0.000008084 0.000005856 0.000009795 272.21279999999985 AuxInfo=1/0/N:22,19,18,12,10,13,17,9,11,21,15,14,8,20,4,6,3,16,7,5,2,1/CRV:1.3,12.3,18.3,22.1/rA:52O1OCCCCCCCCCCCC3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s7s9;s8s10;s6;s5;s8;s1s7;s13s16;s5;s7;s2s15;s14s20;s14;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000151100 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,19,18,12,10,13,17,9,11,21,15,14,8,20,4,6,3,16,7,5,2,1/CRV:1.3,12.3,18.3,22.1/rA:52O1OCCCCCCCCCCCC3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s7s9;s8s10;s6;s5;s8;s1s7;s13s16;s5;s7;s2s15;s14s20;s14;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8032.inp" -scrdir="/scratch/" chk=000151100-Freq.chk nprocshared=4 mem=3GB #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 000151100 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000056 0.032599 0.007243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.434965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1992.8935787554 280 648 280 83 83 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 C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,19,18,12,10,13,17,9,11,21,15,14,8,20,4,6,3,16,7,5,2,1/CRV:1.3,12.3,18.3,22.1/rA:52O1OCCCCCCCCCCCC3CC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s3;s4;s7s9;s8s10;s6;s5;s8;s1s7;s13s16;s5;s7;s2s15;s14s20;s14;s3;s4;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5051701 0.1778344 0.1696815 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= 18528 NPrTT= 92358 LenC2= 16884 LenP2D= 53935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.805377815306 -928.987060290574 -0.181682475267 -929.205167624870 -0.218107334296 -928.216436889700 0.988730735169 -929.185046945642 -0.968610055941 -929.304885685451 -0.119838739810 -929.305114287724 -0.000228602272 -929.305310019578 -0.000195731854 -929.305319080350 -0.000009060772 -929.305662165787 -0.000343085438 -929.305668558841 -0.000006393054 -929.305664567378 0.000003991463 -929.305669759087 -0.000005191710 -929.305669908722 -0.000000149635 -929.305669915551 -0.000000006829 -929.305669916158 -0.000000000608 -929.305669916231 -0.000000000073 -929.305669916236 -0.000000000005 -929.305669916 18 9.243969009044e+02 -6.146905730341e+03 2.300309580765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 402652380 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= 820000000 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= 1.64D-14 1.00D-09 XBig12= 2.39D+02 6.49D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.89D+01 1.70D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 6.62D-02 2.13D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.94D-05 2.72D-04. 71 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.47D-09 3.58D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.13D-13 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 698 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.530 -7.522 210.027 3.257 -3.607 180.998 332.613 -8.723 368.204 12.036 -10.372 334.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11938S Sat Sep 2 19:42:33 2017 -18.75578 -18.75220 -9.98016 -9.94864 -9.91737 -9.91273 -9.90862 -9.90687 -9.90402 -9.90347 -9.90149 -9.90120 -9.90059 -9.89482 -9.89462 -9.89350 -9.89210 -9.89157 -9.89018 -9.88728 -9.88260 -9.88224 -0.94712 -0.92249 -0.79230 -0.77349 -0.72856 -0.71866 -0.69905 -0.68576 -0.66900 -0.64655 -0.62467 -0.61481 -0.59767 -0.59256 -0.55950 -0.54814 -0.52877 -0.51878 -0.50065 -0.48977 -0.46561 -0.45401 -0.44125 -0.43238 -0.42376 -0.41689 -0.41118 -0.40642 -0.40003 -0.39209 -0.38532 -0.37979 -0.37274 -0.36721 -0.36046 -0.35233 -0.34823 -0.34493 -0.34096 -0.33707 -0.33348 -0.33183 -0.32817 -0.31696 -0.30890 -0.30771 -0.30685 -0.30077 -0.29842 -0.29125 -0.28935 -0.28366 -0.27809 -0.27410 -0.26605 -0.26014 -0.25070 -0.24418 -0.21750 -0.21096 -0.18933 -0.06039 -0.02089 0.04221 0.06426 0.06828 0.07007 0.07606 0.08760 0.09396 0.09555 0.10609 0.10880 0.11355 0.11486 0.12056 0.12460 0.12467 0.12765 0.13217 0.13671 0.14007 0.14297 0.14628 0.14924 0.15185 0.15482 0.16257 0.16369 0.16792 0.17142 0.17708 0.17920 0.18300 0.18982 0.19159 0.19445 0.19839 0.20217 0.20383 0.20814 0.21095 0.21729 0.22018 0.22367 0.22971 0.23159 0.23894 0.24086 0.24444 0.24828 0.25404 0.25823 0.26616 0.28038 0.28720 0.29052 0.29737 0.29885 0.30744 0.31439 0.31702 0.32418 0.33780 0.34028 0.34452 0.35339 0.35691 0.36339 0.37063 0.37378 0.37672 0.37983 0.38650 0.39178 0.39910 0.40916 0.41517 0.42449 0.42954 0.43700 0.44582 0.45222 0.45733 0.46235 0.46781 0.47717 0.48530 0.49060 0.50018 0.50342 0.50913 0.51669 0.52360 0.52824 0.53500 0.55467 0.55790 0.56760 0.57513 0.57992 0.58206 0.59408 0.59953 0.62744 0.62869 0.63675 0.64403 0.64796 0.66904 0.69633 0.70309 0.74179 0.76104 0.76908 0.80028 0.81100 0.82715 0.84807 0.85962 0.87024 0.88162 0.88953 0.89341 0.90164 0.90271 0.93258 0.94024 0.95206 0.95682 0.96575 0.97533 0.98213 0.98702 1.01444 1.02327 1.03625 1.05131 1.06425 1.06959 1.07944 1.08351 1.08885 1.09847 1.11130 1.13009 1.13985 1.14616 1.15055 1.16457 1.16805 1.17368 1.18675 1.19177 1.19487 1.21503 1.21957 1.23362 1.25109 1.26704 1.26986 1.29004 1.30979 1.33017 1.36050 1.40355 1.41113 1.43919 1.45754 1.46237 1.50196 1.51983 1.61873 1.64332 1.71567 1.76509 22.40256 22.47284 22.54557 22.56113 22.59076 22.60203 22.61733 22.62966 22.64634 22.66417 22.66968 22.68279 22.68478 22.69589 22.71031 22.72481 22.73354 22.75535 22.76664 22.77251 41.53458 41.55735 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 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 -0.180706 -0.438012 -0.123900 -0.102300 0.201051 -0.156822 0.313863 -0.078323 -0.525592 -0.513731 -0.520338 -0.487789 -0.540867 0.544569 -0.531224 0.041442 -0.510664 -0.862023 -0.798151 -0.077898 -0.636696 -0.792208 0.207791 0.235922 0.217426 0.205948 0.209253 0.233046 0.214128 0.212240 0.213531 0.224931 0.196605 0.215786 0.233433 0.215789 0.232215 0.191865 0.246804 0.246268 0.222810 0.225598 0.227442 0.241727 0.235401 0.226518 0.205286 0.230790 0.227087 0.229276 0.220670 0.330734 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 O O C C C C C C C C C C C C C C C C C C C C -0.180706 -0.107278 0.083891 0.133623 0.201051 0.060604 0.313863 0.127625 -0.083293 -0.087364 -0.081876 -0.075398 -0.091645 0.544569 -0.107143 0.041442 -0.017592 -0.186174 -0.094505 0.127388 -0.178819 -0.342262 0.00000 8.58120595e-01 1.30867523e+00 1.29889835e+00 2.30529543e+02 -7.52220339e+00 2.10027404e+02 3.25655035e+00 -3.60679048e+00 1.80997867e+02 -20.0270 -13.1848 -4.3414 -0.0009 -0.0005 0.0004 38.4494 52.0641 72.0980 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 38.3990 52.0297 72.0388 98.5876 114.8363 127.9213 154.1843 174.5090 182.3811 200.2036 227.5380 242.9146 261.6320 271.8682 277.5541 280.3977 296.8135 298.5666 311.1796 331.4852 357.2240 363.9731 388.8907 398.0967 401.0223 431.9237 443.3381 460.2099 475.0427 503.1906 516.7650 535.5535 557.1344 563.3349 567.1115 593.4482 612.8794 636.4735 694.9408 705.3016 743.4491 794.0344 818.2776 823.2008 829.2864 842.3612 875.3127 888.1865 892.9692 910.9487 915.4989 932.0737 936.7140 946.1014 953.5088 972.4870 984.0950 992.7666 993.8032 1003.1634 1012.2355 1019.4279 1040.2102 1046.7876 1060.0792 1074.4678 1080.6961 1084.3817 1098.2783 1107.0771 1112.1866 1122.5105 1136.0303 1150.8857 1163.5944 1171.3454 1173.4391 1195.4178 1202.5094 1210.6883 1226.0950 1238.2012 1240.4705 1247.4192 1255.3508 1261.9459 1270.6615 1280.0740 1287.1156 1288.6882 1292.2937 1300.5385 1314.7448 1320.0110 1327.2265 1328.7682 1332.6374 1338.6055 1345.6128 1349.5932 1352.8089 1368.0564 1380.5802 1387.4319 1389.3960 1427.7263 1428.2912 1460.1587 1461.4462 1468.3355 1470.0319 1472.0026 1473.2360 1473.7289 1481.8382 1488.2743 1490.5370 1500.7351 1648.8811 1653.7667 2902.4183 2939.5431 2940.8274 2948.0456 2958.6327 2966.0974 2975.0170 2977.1991 2981.4360 2983.7644 2985.3249 2989.1540 2994.1063 2996.9854 3002.7646 3017.1680 3032.9254 3037.2409 3038.2479 3047.4820 3056.5879 3065.2957 3071.0930 3079.0982 3079.4303 3090.8981 3096.2870 3097.1460 3196.8259 3551.9796 5.0235 3.9073 4.8217 3.2945 3.1175 2.7252 2.6860 2.0890 2.4764 2.8948 1.5914 1.7657 1.9986 2.2764 2.3983 1.8866 2.6014 1.5980 2.3000 2.8381 2.6625 2.3457 2.9148 3.4514 3.3977 3.2720 3.0015 2.3975 2.7947 2.3757 2.3795 2.3060 2.5476 3.1486 3.8217 3.6195 3.5208 3.0269 2.3832 1.2728 2.4921 2.3878 1.8118 1.8746 2.0926 2.0955 1.9973 1.8743 2.3579 2.4552 1.8482 1.6436 1.5081 1.7650 1.9383 1.8783 2.1046 1.8798 3.1135 2.0063 2.1524 1.8038 1.9983 2.2551 1.9650 2.6742 2.0436 1.7959 1.7053 1.9102 1.4537 2.0313 2.2392 1.9610 2.4835 1.6925 2.2643 1.3905 1.6052 1.5785 1.8521 1.6018 1.6138 1.3907 1.6518 1.4725 1.3091 1.9188 1.3676 1.4545 1.2902 1.3537 1.4183 1.4312 1.3397 1.4348 1.4014 1.4295 1.4470 1.4160 1.4515 1.4272 1.1884 1.5940 1.2222 1.1728 1.0807 1.0743 1.0895 1.0790 1.0860 1.0773 1.0898 1.0866 1.0567 1.0748 1.0626 1.0595 5.0835 12.0553 1.0805 1.0836 1.0797 1.0813 1.0635 1.0636 1.0777 1.0631 1.0653 1.0612 1.0568 1.0433 1.0406 1.0599 1.0666 1.0972 1.1006 1.0968 1.0968 1.1019 1.0979 1.0973 1.1018 1.0972 1.0989 1.0986 1.0914 1.0682 1.1118 1.0660 0.0044 0.0062 0.0147 0.0189 0.0242 0.0263 0.0376 0.0375 0.0485 0.0684 0.0485 0.0614 0.0806 0.0991 0.1089 0.0874 0.1350 0.0839 0.1312 0.1837 0.2002 0.1831 0.2597 0.3223 0.3219 0.3596 0.3476 0.2992 0.3716 0.3544 0.3744 0.3897 0.4659 0.5887 0.7242 0.7510 0.7792 0.7225 0.6781 0.3730 0.8116 0.8870 0.7148 0.7485 0.8479 0.8761 0.9016 0.8711 1.1078 1.2004 0.9127 0.8413 0.7796 0.9308 1.0383 1.0466 1.2009 1.0916 1.8118 1.1895 1.2994 1.1045 1.2740 1.4559 1.3010 1.8190 1.4062 1.2443 1.2119 1.3794 1.0595 1.5080 1.7027 1.5303 1.9812 1.3682 1.8370 1.1707 1.3676 1.3632 1.6404 1.4469 1.4631 1.2749 1.5337 1.3816 1.2453 1.8525 1.3348 1.4232 1.2694 1.3490 1.4444 1.4693 1.3904 1.4925 1.4663 1.5091 1.5437 1.5195 1.5651 1.5737 1.3345 1.8078 1.3901 1.4086 1.2989 1.3495 1.3711 1.3706 1.3827 1.3753 1.3936 1.3905 1.3672 1.4026 1.3910 1.4059 8.1432 19.4257 5.3629 5.5165 5.5019 5.5370 5.4850 5.5134 5.6199 5.5518 5.5793 5.5662 5.5492 5.4923 5.4965 5.6092 5.6662 5.8850 5.9649 5.9614 5.9653 6.0292 6.0434 6.0748 6.1227 6.1292 6.1398 6.1841 6.1645 6.0371 6.6945 7.9240 0.1051 0.5830 4.4265 0.9065 0.2794 0.4543 2.3841 0.4840 1.0670 0.6635 1.5273 0.9435 7.6463 1.3752 6.7592 21.9091 0.5848 78.9061 41.5666 0.0853 0.8320 0.5875 0.3464 9.8437 0.8676 0.8948 2.8968 0.6811 2.3406 0.9611 3.9358 0.0077 6.7728 1.5481 5.5989 8.2079 1.0304 3.0745 3.2263 1.1305 1.4467 0.5952 8.6519 2.7343 5.9360 4.1222 0.7064 16.4150 3.9681 12.5742 2.7200 33.6440 30.4003 2.6210 23.8409 4.8834 18.9402 6.6769 49.9453 32.5550 5.5275 19.1881 3.3046 24.4907 5.0409 10.7006 4.3133 12.3038 9.0097 6.7159 1.9677 1.0737 3.7416 10.8355 3.9813 3.4587 11.5763 2.0357 12.2604 9.2112 16.2584 5.7862 1.0174 6.0910 3.3327 5.7865 2.7913 2.3918 14.4325 6.1960 1.1640 4.5243 1.0043 0.4078 1.3457 0.8620 0.5135 1.5376 5.0932 1.9233 23.8518 2.3985 24.2086 5.2027 22.7846 14.5177 16.0820 3.7369 8.4348 11.4138 21.3845 3.6586 9.3295 5.6453 2.1517 10.9915 5.2345 6.4653 29.5592 189.5194 14.9569 27.2683 7.9532 33.7395 16.4959 32.1380 11.3278 36.3072 72.8163 12.0337 16.8380 28.2894 37.8161 26.1753 12.1477 44.3215 63.3638 19.1818 63.7625 46.9131 11.7935 33.9384 39.6434 42.0814 18.0134 25.9647 16.6992 26.7852 18.3405 2.7021 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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