Gaussian 09 GINC-KIMIK2111 CBGUSER 000124174 EM64L-G09RevD.01 27-Aug-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 288.2121999999998 0 1 AuxInfo=1/0/N:14,18,22,15,20,13,8,10,9,21,16,19,23,17,11,7,5,12,4,6,3,2,1/CRV:3.3,5.3,10.3,12.3,13.3,14.3/rA:49OOOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s6s8;s4;s7;s1s6;s10s11;s4;s7;s1s12;s11;s15;s17s18;s17;s19;s20;s3s21s22;s5;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s2;s18;s18;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31856.inp" -scrdir="/scratch/" chk=000124174.chk nprocshared=8 mem=21GB #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 000124174 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 12 16 6 43 23 49 5 6 10 14 7 8 24 9 12 11 15 25 9 26 27 28 29 13 30 31 13 17 32 16 33 34 35 36 37 38 18 39 40 41 42 19 20 19 44 45 21 22 46 23 47 23 48 1.42 1.4334 1.4259 0.9722 1.3602 0.9727 1.5451 1.5621 1.5382 1.5585 1.5312 1.5247 1.1005 1.5543 1.5133 1.5583 1.5308 1.0973 1.5408 1.0949 1.0959 1.0964 1.0961 1.5414 1.0965 1.0967 1.5516 1.5265 1.1011 1.4842 1.0799 1.0964 1.0963 1.0962 1.0926 1.0947 1.5257 1.0956 1.0977 1.0841 1.0804 1.4123 1.4062 1.5091 1.0977 1.0969 1.406 1.3967 1.0858 1.3917 1.0882 1.3887 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 23 5 5 5 6 6 10 4 4 4 7 7 8 2 2 2 4 4 9 5 5 5 11 11 15 5 5 5 9 9 26 6 6 6 8 8 28 4 4 4 13 13 30 7 7 7 13 13 17 1 1 6 6 16 10 10 10 11 11 34 4 4 4 36 36 37 7 7 7 18 18 39 1 1 12 12 41 11 11 19 15 15 15 19 19 44 17 17 18 17 17 22 19 19 23 20 20 23 3 3 21 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 49 6 10 14 10 14 14 7 8 24 8 24 24 4 9 12 9 12 12 11 15 25 15 25 25 9 26 27 26 27 27 8 28 29 28 29 29 13 30 31 30 31 31 13 17 32 17 32 32 6 33 16 33 33 11 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 41 42 41 42 42 19 20 20 19 44 45 44 45 45 18 21 21 22 46 46 23 47 47 23 48 48 21 22 22 108.2486 108.9195 100.8253 107.8446 113.4884 117.3621 109.1653 108.1885 112.6182 103.5085 109.0932 118.618 106.3328 106.2932 110.9844 109.7673 107.321 102.9738 114.9171 110.8252 108.9513 112.4907 109.5994 108.8848 109.6508 107.2256 104.7341 111.865 111.4489 111.1187 110.245 107.4708 107.0443 111.5708 111.7856 109.837 109.9103 106.7099 112.2022 110.5342 110.546 107.508 109.5559 106.2787 111.2076 111.2664 107.5303 115.0732 106.2363 104.9249 113.4345 116.777 120.1342 115.4005 119.4274 113.3421 110.2042 106.8597 109.949 110.1731 106.0161 110.8464 113.0589 112.4333 106.2561 107.1778 106.6747 109.8644 111.3075 110.0384 108.7719 109.9022 106.9021 117.1798 117.7106 117.7214 122.2223 113.1199 120.4912 121.1934 118.1805 114.0426 108.9702 108.6009 107.8047 109.7945 107.4244 122.3397 119.8902 117.7262 121.2981 121.192 117.5084 120.8382 119.7889 119.3729 120.0927 119.159 120.7477 120.166 120.1757 119.6578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 49 49 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 2 2 2 4 4 4 12 12 12 2 2 2 4 4 4 9 9 9 5 5 5 15 15 15 25 25 25 5 5 5 11 11 11 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 7 7 7 17 17 17 32 32 32 7 7 13 13 32 32 6 6 33 33 7 7 7 39 39 39 40 40 40 11 11 20 20 11 11 19 19 15 15 44 44 45 45 17 17 18 18 17 17 46 46 19 19 47 47 20 20 48 48 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 9 12 21 22 7 8 24 7 8 24 7 8 24 2 9 12 2 9 12 2 9 12 13 30 31 13 30 31 13 30 31 36 37 38 36 37 38 36 37 38 11 15 25 11 15 25 11 15 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 1 16 33 1 16 33 1 16 33 13 17 32 13 17 32 13 17 32 18 39 40 18 39 40 18 39 40 6 28 29 6 28 29 6 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 19 20 19 20 19 20 41 42 41 42 19 44 45 19 44 45 19 44 45 18 21 18 21 22 46 22 46 17 21 17 21 17 21 23 47 23 47 23 48 23 48 3 22 3 22 3 21 3 21 -48.3785 -161.5416 77.9408 -179.944 -0.1951 175.0805 45.7548 -67.1058 -61.3363 169.3379 56.4774 58.4948 -70.831 176.3085 -156.869 -39.4768 81.1405 86.3714 -156.2365 -35.6191 -37.1298 80.2624 -159.1203 55.506 -64.4841 178.1257 168.3835 48.3933 -68.9969 -67.6212 172.3887 54.9985 -177.1134 -57.9272 62.9455 71.3043 -169.5094 -48.6368 -57.4781 61.7081 -177.4192 60.7793 -178.3866 -59.2005 -178.1834 -57.3493 61.8368 -58.6502 62.1839 -178.63 -33.8486 -154.3102 85.3439 -159.4157 80.1227 -40.2232 81.0306 -39.431 -159.7769 137.7169 17.527 -101.8773 19.4681 -100.7218 139.8739 -103.9123 135.8979 16.4935 49.8466 -16.8559 -171.6158 173.7989 107.0964 -47.6635 -69.9983 -136.7008 68.5393 -53.6086 176.6889 62.3096 -176.6285 53.6691 -60.7103 66.3394 -63.363 -177.7424 173.9805 53.4377 -64.8849 -65.1473 174.3099 55.9873 53.4186 -67.1243 174.5531 8.598 129.8896 -112.9965 129.5542 -109.1541 7.9598 -111.4017 9.89 127.0038 -52.4599 71.2352 -174.0103 69.2762 -167.0287 -52.2742 -175.6382 -51.9431 62.8114 50.7676 -73.067 170.4422 178.4348 54.6002 -61.8906 -65.9447 170.2206 53.7299 -23.8133 160.4869 -151.4508 32.8493 92.1788 -83.521 -152.788 -3.9701 0.9643 149.7823 44.949 -75.542 167.728 167.013 46.5219 -70.208 -76.2673 163.2416 46.5117 4.1719 -178.2931 179.999 -2.466 177.9088 -1.633 2.1124 -177.4295 -14.6952 167.719 106.4454 -71.1404 -136.8206 45.5936 1.4433 -178.6489 179.0906 -1.0017 -0.6835 179.5947 178.8747 -0.8471 179.7784 0.0282 -0.1297 -179.8799 179.8345 -0.4153 -0.4481 179.302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15906 LenP2D= 50654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.69D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00212 0.00288 0.00453 0.00513 0.00639 0.00852 0.00981 0.01062 0.01174 0.01528 0.01639 0.01734 0.02069 0.02079 0.02098 0.02181 0.02190 0.02218 0.02223 0.02288 0.02367 0.02594 0.03030 0.03196 0.03326 0.03585 0.03672 0.03909 0.04043 0.04407 0.04453 0.04492 0.04743 0.04753 0.04858 0.05053 0.05139 0.05199 0.05274 0.05372 0.05414 0.05468 0.05576 0.05639 0.05779 0.05911 0.06489 0.06684 0.07048 0.07232 0.07388 0.07899 0.07956 0.08084 0.08284 0.08495 0.08866 0.09574 0.09989 0.11165 0.11595 0.12017 0.12811 0.13729 0.13898 0.14058 0.15375 0.15786 0.15917 0.15975 0.15997 0.16000 0.16005 0.16022 0.16109 0.16139 0.16281 0.16816 0.18137 0.18687 0.19515 0.20623 0.20948 0.21786 0.22375 0.23498 0.24390 0.24719 0.24966 0.25501 0.26339 0.27028 0.27175 0.27973 0.28258 0.28412 0.28670 0.28773 0.29032 0.29478 0.30204 0.30477 0.31080 0.31692 0.33598 0.33799 0.33939 0.33953 0.34034 0.34044 0.34063 0.34078 0.34094 0.34106 0.34124 0.34135 0.34170 0.34205 0.34234 0.34306 0.34398 0.34741 0.34999 0.35103 0.35312 0.35377 0.35730 0.35992 0.36100 0.37432 0.39641 0.41378 0.42994 0.44101 0.45761 0.46913 0.49560 0.52332 0.52876 0.55094 RFO step: Lambda=-2.24889691D-07. 1 2 3 0.00143011 0.00000185 0.00000000 0.00000164 0.00000019 0.00000019 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 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 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 2.85092 2.84705 2.78850 1.87468 2.66245 1.86934 2.95515 2.99305 2.92927 2.93885 2.90999 2.93137 2.10641 2.95835 2.90695 2.95064 2.91724 2.09932 2.95687 2.08612 2.09119 2.08445 2.08308 2.93690 2.09542 2.09771 2.94171 2.90733 2.11000 2.83281 2.07708 2.09209 2.09108 2.08851 2.08294 2.08296 2.91350 2.09079 2.09721 2.07477 2.07181 2.70142 2.67974 2.88767 2.09805 2.09195 2.67141 2.66521 2.06830 2.66195 2.07052 2.67153 2.07485 1.89504 1.93122 1.75537 1.89835 1.95991 2.04938 1.88634 1.91139 1.96990 1.81144 1.86890 2.08816 1.84576 1.86825 1.97739 1.86584 1.92346 1.80990 1.95149 1.93075 1.90056 1.97685 1.90718 1.90164 1.90065 1.87569 1.82236 1.95792 1.92634 1.95124 1.93816 1.86914 1.86853 1.88234 1.92225 1.95780 1.96270 1.86909 1.94158 1.92426 1.93851 1.88945 1.90460 1.86312 1.95597 1.94235 1.84017 1.98878 1.85535 1.87050 2.03874 1.94419 2.15797 2.00947 2.04119 1.96498 1.93049 1.88349 1.90876 1.91698 1.85583 1.92967 1.94943 1.95516 1.87294 1.86423 1.88842 1.92497 1.93009 1.90422 1.91137 1.92442 1.86802 2.00887 1.98241 2.08711 2.08181 2.02849 2.11104 2.11414 2.05725 1.98042 1.89889 1.92858 1.89102 1.91060 1.84928 2.12883 2.09370 2.06046 2.13483 2.08900 2.05936 2.11191 2.10261 2.06867 2.07630 2.09929 2.10760 2.04295 2.14784 2.09239 -0.97665 -2.95936 1.22464 -3.13925 -0.00002 3.07581 0.78924 -1.18338 -1.04434 2.95228 0.97966 1.07404 -1.21252 3.09804 -2.69544 -0.67924 1.40143 1.53267 -2.73431 -0.65364 -0.63885 1.37736 -2.82516 0.97247 -1.12391 3.09771 2.94895 0.85258 -1.20899 -1.17533 3.01148 0.94991 -3.07459 -0.99024 1.13148 1.28822 -2.91062 -0.78889 -0.96369 1.12066 -3.04080 1.02000 3.13869 -1.05414 -3.12480 -1.00612 1.08424 -1.01775 1.10093 -3.09189 -0.59148 -2.70776 1.49255 -2.80580 1.36111 -0.72177 1.38161 -0.73466 -2.81754 2.42356 0.31343 -1.72070 0.32971 -1.78042 2.46863 -1.76512 2.40794 0.37380 1.13202 -0.09804 -2.82085 -2.93535 2.11777 -0.60504 -0.92760 -2.15766 1.40272 -0.93984 3.09349 1.07122 -3.10378 0.92954 -1.09272 1.13839 -1.11147 -3.13373 3.02141 0.90458 -1.14552 -1.14369 3.02266 0.97256 0.91314 -1.20369 3.02939 0.15604 2.21760 -1.95748 2.27673 -1.94489 0.16322 -1.92000 0.14156 2.24967 -0.94065 1.20068 -3.05912 1.17621 -2.96565 -0.94226 -3.08550 -0.94417 1.07922 0.92273 -1.23075 3.02201 -3.13518 0.99452 -1.03590 -1.07906 3.05064 1.02022 -0.40532 2.77920 -2.63760 0.54692 1.59820 -1.50047 -2.65693 0.03552 0.05891 2.75136 0.78769 -1.31864 2.94116 2.91562 0.80929 -1.21409 -1.31649 2.86036 0.83698 0.06348 -3.09981 -3.11968 0.00021 3.10076 -0.03874 0.00081 -3.13869 -0.25316 2.90973 1.85761 -1.26268 -2.41645 0.74645 -0.00105 3.13941 3.11969 -0.02305 -0.00099 -3.14150 3.13854 -0.00196 3.14018 0.00087 -0.00029 -3.13961 -3.13903 0.00014 0.00147 3.14064 0.00012 0.00015 -0.00005 -0.00003 0.00010 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00008 0.00002 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 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0.00035 0.00034 0.00042 0.00083 0.00076 0.00090 0.00074 0.00067 0.00081 0.00080 0.00073 0.00087 0.00117 0.00143 0.00150 0.00090 0.00117 0.00124 0.00108 0.00134 0.00141 -0.00085 -0.00123 -0.00131 -0.00056 -0.00094 -0.00102 -0.00068 -0.00106 -0.00114 -0.00013 -0.00013 -0.00019 -0.00015 -0.00015 -0.00021 -0.00023 -0.00024 -0.00030 0.00002 -0.00005 -0.00002 -0.00007 -0.00014 -0.00011 -0.00001 -0.00008 -0.00005 -0.00107 -0.00149 -0.00122 -0.00118 -0.00161 -0.00134 -0.00118 -0.00161 -0.00134 0.00015 0.00013 0.00018 0.00013 0.00012 0.00017 0.00027 0.00025 0.00030 0.00002 0.00006 0.00005 0.00005 0.00008 0.00008 0.00019 0.00022 0.00022 0.00027 0.00011 0.00021 0.00005 0.00014 -0.00001 0.00024 0.00044 0.00016 0.00036 0.00012 0.00010 0.00012 0.00012 0.00010 0.00012 0.00018 0.00016 0.00018 -0.00018 -0.00002 -0.00003 0.00013 0.00002 0.00004 -0.00013 -0.00011 -0.00002 -0.00017 0.00000 -0.00016 -0.00011 -0.00026 -0.00004 -0.00007 0.00011 0.00008 0.00004 0.00005 0.00003 0.00003 -0.00002 -0.00004 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-0.00011 0.00000 -0.00001 0.00002 -0.00005 0.00004 -0.00003 -0.00001 0.00004 -0.00008 0.00000 -0.00027 0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00003 -0.00011 -0.00001 0.00001 -0.00003 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 -0.00008 -0.00005 0.00009 -0.00015 -0.00018 0.00007 0.00007 -0.00005 -0.00016 0.00022 -0.00018 0.00024 0.00003 0.00013 -0.00020 -0.00001 0.00018 -0.00009 0.00015 -0.00018 -0.00015 0.00008 -0.00018 0.00003 0.00000 0.00003 0.00009 0.00004 0.00024 -0.00038 0.00018 0.00007 -0.00002 -0.00008 -0.00007 -0.00036 0.00005 -0.00021 0.00044 0.00012 0.00014 -0.00014 -0.00006 0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00011 0.00002 -0.00003 0.00006 0.00039 -0.00017 0.00047 -0.00043 -0.00010 0.00015 -0.00004 0.00003 -0.00007 -0.00004 -0.00005 0.00000 0.00010 -0.00003 0.00015 -0.00011 -0.00012 -0.00007 -0.00005 0.00000 0.00011 0.00001 0.00000 0.00019 -0.00020 0.00015 0.00013 -0.00023 0.00003 -0.00001 -0.00003 -0.00009 0.00002 0.00012 0.00003 -0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00011 -0.00012 0.00001 -0.00004 0.00015 -0.00011 -0.00016 0.00014 0.00001 -0.00017 0.00003 0.00014 -0.00306 -0.00288 -0.00301 0.00007 -0.00002 -0.00014 -0.00036 -0.00047 -0.00025 -0.00048 -0.00058 0.00012 -0.00011 -0.00021 -0.00102 -0.00115 -0.00124 -0.00097 -0.00110 -0.00118 -0.00109 -0.00122 -0.00131 -0.00038 -0.00043 -0.00035 -0.00059 -0.00064 -0.00055 -0.00065 -0.00070 -0.00062 -0.00406 -0.00380 -0.00390 -0.00379 -0.00354 -0.00363 -0.00377 -0.00352 -0.00361 0.00057 0.00050 0.00056 0.00085 0.00078 0.00084 0.00076 0.00068 0.00075 0.00170 0.00168 0.00191 0.00164 0.00162 0.00185 0.00183 0.00181 0.00204 0.00235 0.00284 0.00288 0.00228 0.00277 0.00281 0.00252 0.00301 0.00305 0.00017 -0.00039 -0.00016 0.00041 -0.00016 0.00007 0.00015 -0.00042 -0.00018 -0.00034 -0.00040 -0.00043 -0.00028 -0.00034 -0.00037 -0.00039 -0.00045 -0.00049 0.00005 0.00000 0.00002 -0.00014 -0.00019 -0.00017 0.00001 -0.00005 -0.00002 -0.00245 -0.00306 -0.00274 -0.00272 -0.00333 -0.00301 -0.00280 -0.00340 -0.00309 0.00066 0.00066 0.00060 0.00060 0.00060 0.00054 0.00066 0.00066 0.00060 -0.00028 -0.00029 -0.00017 -0.00020 -0.00021 -0.00009 -0.00013 -0.00014 -0.00002 0.00044 0.00051 0.00038 0.00046 0.00037 0.00044 0.00061 0.00066 0.00031 0.00035 0.00050 0.00051 0.00048 0.00046 0.00047 0.00044 0.00054 0.00055 0.00052 -0.00004 -0.00004 -0.00012 -0.00011 0.00004 -0.00001 0.00011 0.00006 -0.00043 -0.00044 -0.00043 -0.00044 -0.00049 -0.00050 0.00005 0.00004 0.00005 0.00004 -0.00004 -0.00004 0.00001 0.00000 -0.00006 0.00002 -0.00005 0.00003 0.00006 -0.00003 0.00006 -0.00003 2.85129 2.84755 2.78843 1.87472 2.66282 1.86940 2.95527 2.99298 2.92924 2.93882 2.91003 2.93139 2.10642 2.95830 2.90690 2.95075 2.91719 2.09931 2.95676 2.08611 2.09118 2.08448 2.08303 2.93695 2.09538 2.09770 2.94175 2.90725 2.11001 2.83254 2.07710 2.09207 2.09105 2.08847 2.08290 2.08299 2.91339 2.09079 2.09722 2.07473 2.07185 2.70145 2.67973 2.88767 2.09806 2.09194 2.67138 2.66519 2.06831 2.66194 2.07050 2.67146 2.07480 1.89512 1.93107 1.75519 1.89842 1.95998 2.04933 1.88618 1.91161 1.96971 1.81167 1.86892 2.08829 1.84556 1.86824 1.97757 1.86575 1.92361 1.80973 1.95133 1.93083 1.90038 1.97687 1.90718 1.90167 1.90074 1.87573 1.82260 1.95754 1.92652 1.95131 1.93814 1.86905 1.86847 1.88197 1.92230 1.95759 1.96314 1.86921 1.94172 1.92412 1.93844 1.88948 1.90458 1.86315 1.95597 1.94239 1.84006 1.98880 1.85532 1.87056 2.03913 1.94402 2.15843 2.00904 2.04109 1.96513 1.93046 1.88351 1.90869 1.91694 1.85578 1.92967 1.94953 1.95513 1.87309 1.86412 1.88830 1.92490 1.93004 1.90422 1.91148 1.92443 1.86802 2.00906 1.98221 2.08726 2.08193 2.02826 2.11107 2.11413 2.05722 1.98033 1.89892 1.92869 1.89104 1.91057 1.84924 2.12882 2.09367 2.06050 2.13494 2.08888 2.05937 2.11187 2.10276 2.06856 2.07614 2.09943 2.10762 2.04277 2.14787 2.09254 -0.97971 -2.96224 1.22164 -3.13919 -0.00003 3.07567 0.78888 -1.18385 -1.04459 2.95181 0.97907 1.07416 -1.21263 3.09783 -2.69646 -0.68039 1.40019 1.53170 -2.73541 -0.65482 -0.63994 1.37614 -2.82647 0.97208 -1.12434 3.09736 2.94836 0.85194 -1.20954 -1.17598 3.01078 0.94929 -3.07865 -0.99404 1.12758 1.28443 -2.91415 -0.79253 -0.96746 1.11714 -3.04442 1.02057 3.13918 -1.05357 -3.12395 -1.00534 1.08509 -1.01700 1.10162 -3.09114 -0.58978 -2.70608 1.49446 -2.80416 1.36273 -0.71992 1.38344 -0.73286 -2.81550 2.42591 0.31627 -1.71782 0.33199 -1.77766 2.47144 -1.76260 2.41095 0.37685 1.13220 -0.09843 -2.82101 -2.93495 2.11761 -0.60496 -0.92745 -2.15808 1.40254 -0.94018 3.09309 1.07079 -3.10406 0.92921 -1.09309 1.13799 -1.11192 -3.13422 3.02147 0.90458 -1.14550 -1.14383 3.02246 0.97239 0.91315 -1.20374 3.02937 0.15358 2.21454 -1.96022 2.27401 -1.94822 0.16020 -1.92280 0.13816 2.24658 -0.93999 1.20134 -3.05852 1.17681 -2.96505 -0.94172 -3.08484 -0.94351 1.07982 0.92246 -1.23104 3.02184 -3.13538 0.99431 -1.03600 -1.07919 3.05050 1.02019 -0.40488 2.77971 -2.63721 0.54738 1.59857 -1.50002 -2.65632 0.03618 0.05921 2.75171 0.78819 -1.31814 2.94165 2.91609 0.80976 -1.21364 -1.31595 2.86091 0.83750 0.06344 -3.09985 -3.11979 0.00011 3.10080 -0.03875 0.00092 -3.13863 -0.25359 2.90930 1.85717 -1.26312 -2.41694 0.74595 -0.00100 3.13944 3.11974 -0.02300 -0.00104 -3.14154 3.13855 -0.00196 3.14013 0.00089 -0.00034 -3.13958 -3.13897 0.00012 0.00153 3.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000019 0.007350 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.117739e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 12 16 6 43 23 49 5 6 10 14 7 8 24 9 12 11 15 25 9 26 27 28 29 13 30 31 13 17 32 16 33 34 35 36 37 38 18 39 40 41 42 19 20 19 44 45 21 22 46 23 47 23 48 1.5086 1.5066 1.4756 0.992 1.4089 0.9892 1.5638 1.5839 1.5501 1.5552 1.5399 1.5512 1.1147 1.5655 1.5383 1.5614 1.5437 1.1109 1.5647 1.1039 1.1066 1.103 1.1023 1.5541 1.1088 1.1101 1.5567 1.5385 1.1166 1.4991 1.0991 1.1071 1.1066 1.1052 1.1022 1.1023 1.5418 1.1064 1.1098 1.0979 1.0964 1.4295 1.4181 1.5281 1.1102 1.107 1.4137 1.4104 1.0945 1.4086 1.0957 1.4137 1.098 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 6 23 5 5 5 6 6 10 4 4 4 7 7 8 2 2 2 4 4 9 5 5 5 11 11 15 5 5 5 9 9 26 6 6 6 8 8 28 4 4 4 13 13 30 7 7 7 13 13 17 1 1 6 6 16 10 10 10 11 11 34 4 4 4 36 36 37 7 7 7 18 18 39 1 1 12 12 41 11 11 19 15 15 15 19 19 44 17 17 18 17 17 22 19 19 23 20 20 23 3 3 21 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 49 6 10 14 10 14 14 7 8 24 8 24 24 4 9 12 9 12 12 11 15 25 15 25 25 9 26 27 26 27 27 8 28 29 28 29 29 13 30 31 30 31 31 13 17 32 17 32 32 6 33 16 33 33 11 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 41 42 41 42 42 19 20 20 19 44 45 44 45 45 18 21 21 22 46 46 23 47 47 23 48 48 21 22 22 108.5776 110.6506 100.575 108.7672 112.2948 117.4209 108.0792 109.5145 112.8667 103.7877 107.08 119.643 105.7543 107.0426 113.2959 106.9049 110.2061 103.6999 111.8119 110.6239 108.8941 113.265 109.2735 108.9561 108.8991 107.469 104.4137 112.1806 110.3712 111.7981 111.0484 107.0936 107.059 107.85 110.1369 112.1736 112.4542 107.091 111.2444 110.2519 111.0683 108.2572 109.1255 106.7489 112.0687 111.2885 105.4338 113.9489 106.3035 107.1717 116.8114 111.3939 123.6425 115.1344 116.9518 112.5851 110.6091 107.9158 109.3638 109.8351 106.331 110.5618 111.6939 112.0221 107.3117 106.8126 108.1984 110.2927 110.5859 109.1039 109.5134 110.2612 107.0294 115.0997 113.5839 119.5826 119.2788 116.2238 120.9535 121.1311 117.8716 113.4697 108.7986 110.4994 108.3474 109.4695 105.9561 121.973 119.9602 118.0555 122.3165 119.6908 117.9925 121.0033 120.4705 118.5262 118.963 120.2803 120.7568 117.0523 123.0623 119.8853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 43 43 43 49 49 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 2 2 2 4 4 4 12 12 12 2 2 2 4 4 4 9 9 9 5 5 5 15 15 15 25 25 25 5 5 5 11 11 11 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 7 7 7 17 17 17 32 32 32 7 7 13 13 32 32 6 6 33 33 7 7 7 39 39 39 40 40 40 11 11 20 20 11 11 19 19 15 15 44 44 45 45 17 17 18 18 17 17 46 46 19 19 47 47 20 20 48 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 9 12 21 22 7 8 24 7 8 24 7 8 24 2 9 12 2 9 12 2 9 12 13 30 31 13 30 31 13 30 31 36 37 38 36 37 38 36 37 38 11 15 25 11 15 25 11 15 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 1 16 33 1 16 33 1 16 33 13 17 32 13 17 32 13 17 32 18 39 40 18 39 40 18 39 40 6 28 29 6 28 29 6 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 19 20 19 20 19 20 41 42 41 42 19 44 45 19 44 45 19 44 45 18 21 18 21 22 46 22 46 17 21 17 21 17 21 23 47 23 47 23 48 23 48 3 22 3 22 3 21 3 -55.9579 -169.5589 70.167 -179.866 -0.0009 176.2307 45.2203 -67.8028 -59.8363 169.1533 56.1302 61.5382 -69.4722 177.5047 -154.4376 -38.9174 80.296 87.8155 -156.6643 -37.4509 -36.6032 78.917 -161.8697 55.7183 -64.395 177.4858 168.9624 48.849 -69.2701 -67.3416 172.545 54.4259 -176.1609 -56.7366 64.8293 73.8096 -166.7661 -45.2002 -55.2154 64.2089 -174.2252 58.4418 179.8335 -60.3977 -179.038 -57.6463 62.1225 -58.313 63.0787 -177.1524 -33.8896 -155.1432 85.5169 -160.7607 77.9857 -41.3542 79.1605 -42.0932 -161.433 138.8599 17.9583 -98.5889 18.8909 -102.0107 141.4421 -101.1338 137.9646 21.4174 64.8601 -5.6174 -161.6226 -168.1833 121.3392 -34.666 -53.1473 -123.6248 80.3699 -53.8487 177.2438 61.3767 -177.8337 53.2588 -62.6083 65.2248 -63.6826 -179.5498 173.1143 51.8287 -65.6334 -65.5289 173.1855 55.7234 52.3191 -68.9665 173.5714 8.9402 127.059 -112.1553 130.447 -111.4342 9.3515 -110.0078 8.1109 128.8967 -53.8951 68.794 -175.2744 67.3918 -169.919 -53.9875 -176.7859 -54.0967 61.8348 52.8686 -70.517 173.1483 -179.6326 56.9819 -59.3528 -61.8256 174.7888 58.4541 -23.2231 159.2363 -151.1232 31.3362 91.5702 -85.9704 -152.2312 2.0351 3.375 157.6413 45.1312 -75.5528 168.5162 167.053 46.369 -69.5621 -75.4295 163.8865 47.9555 3.6371 -177.6063 -178.7443 0.0123 177.6604 -2.2197 0.0463 -179.8338 -14.5052 166.7154 106.433 -72.3463 -138.4525 42.7682 -0.06 179.8748 178.7448 -1.3204 -0.0569 -179.9945 179.8252 -0.1124 179.9193 0.0497 -0.0168 -179.8864 -179.8533 0.0082 0.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:14,18,22,15,20,13,8,10,9,21,16,19,23,17,11,7,5,12,4,6,3,2,1/CRV:3.3,5.3,10.3,12.3,13.3,14.3/rA:49OOOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s6s8;s4;s7;s1s6;s10s11;s4;s7;s1s12;s11;s15;s17s18;s17;s19;s20;s3s21s22;s5;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s2;s18;s18;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743357 0.000000 11.955569 10.963608 0.000000 3.854947 2.463405 8.552126 0.000000 4.374975 3.657098 7.933628 1.545064 0.000000 2.452695 1.425873 10.039309 1.562052 2.394535 0.000000 5.863448 4.936868 6.452670 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16.2334 -2.0010 -30.2790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:14,18,22,15,20,13,8,10,9,21,16,19,23,17,11,7,5,12,4,6,3,2,1/CRV:3.3,5.3,10.3,12.3,13.3,14.3/rA:49OOOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s6s8;s4;s7;s1s6;s10s11;s4;s7;s1s12;s11;s15;s17s18;s17;s19;s20;s3s21s22;s5;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s2;s18;s18;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096894 0.000000 11.964705 11.156353 0.000000 3.966342 2.556291 8.645820 0.000000 4.314235 3.739407 8.023467 1.563798 0.000000 2.595357 1.475612 10.151217 1.583855 2.421398 0.000000 5.804324 5.042723 6.531036 2.586171 1.539902 3.855201 0.000000 4.207481 3.664976 9.134425 2.451120 1.551216 2.517189 2.672164 0.000000 3.044205 2.443695 10.427879 2.476657 2.462305 1.565491 3.901326 1.564708 0.000000 4.511197 3.448152 8.123411 1.550101 2.531407 2.678191 3.025707 3.831771 3.894920 0.000000 6.206901 5.549869 5.798296 3.011627 2.523191 4.425272 1.561409 3.986761 4.935656 2.587844 0.000000 1.508640 2.472209 10.576465 2.585632 3.102906 1.538290 4.521996 3.424645 2.552169 3.007592 4.789299 0.000000 5.936813 4.838688 6.611873 2.562033 2.952918 4.019087 2.586067 4.426081 4.950972 1.554142 1.556688 4.431090 0.000000 5.130500 2.797895 8.724683 1.555171 2.590226 2.540856 3.116437 3.031128 3.094280 2.536123 3.690364 3.898416 3.089056 0.000000 6.578700 6.285121 6.238219 3.972074 2.575333 4.988314 1.543736 3.207913 4.677490 4.444928 2.527276 5.483259 3.928486 4.540761 0.000000 1.506597 2.884582 11.738363 3.791322 4.560184 2.677420 5.925749 4.867497 3.775814 3.885092 5.998515 1.499057 5.392312 4.926862 6.940973 0.000000 7.733866 6.994923 4.260618 4.455139 3.899625 5.925088 2.559157 5.221372 6.337420 3.973522 1.538495 6.325207 2.595107 4.840655 2.924828 7.513913 0.000000 8.066291 7.528865 4.921650 5.114708 3.920798 6.325150 2.532001 4.592755 6.082615 5.383492 3.031221 6.894400 4.465120 5.404456 1.541758 8.320898 2.586896 0.000000 8.492038 7.821249 3.714608 5.284118 4.405062 6.685981 2.900129 5.446959 6.787767 5.127846 2.583202 7.173548 3.876115 5.560706 2.566837 8.483529 1.429530 1.528089 0.000000 8.605460 7.779958 3.747135 5.338912 5.077088 6.836747 3.866492 6.484923 7.464633 4.513901 2.575595 7.150646 2.996305 5.648700 4.337768 8.171851 1.418056 3.862670 2.439220 0.000000 9.889106 9.176901 2.403028 6.643908 5.815788 8.079194 4.300947 6.820359 8.184672 6.390741 3.877639 8.560857 5.018282 6.812711 3.856123 9.841659 2.461786 2.522985 1.413651 2.798584 0.000000 9.989918 9.145020 2.481302 6.693549 6.347478 8.208815 5.014195 7.681094 8.758919 5.915880 3.885531 8.545736 4.384324 6.890426 5.216986 9.577186 2.477579 4.368077 2.841236 1.410370 2.442820 0.000000 10.566976 9.771461 1.408908 7.253413 6.653101 8.754222 5.182653 7.819536 9.071375 6.727559 4.391147 9.171153 5.229684 7.397093 5.014800 10.334374 2.853301 3.834022 2.456440 2.432851 1.408642 1.413714 0.000000 3.880007 4.112925 8.223877 2.170681 1.114662 2.658272 2.132101 2.159229 2.822406 2.694047 2.679955 2.734876 3.217946 3.524967 2.792536 4.172646 4.093081 4.227299 4.653748 5.215862 6.052234 6.501717 6.851297 0.000000 6.423323 5.137237 6.465844 2.829238 2.175949 4.180056 1.110913 2.957102 4.160992 3.414093 2.189933 5.136897 2.862808 2.754483 2.155662 6.505670 2.823675 2.675456 3.026951 4.032725 4.301823 5.070610 5.174138 3.062425 0.000000 4.462774 4.562543 9.327035 3.412863 2.217634 3.347331 3.117267 1.103927 2.224815 4.648859 4.452407 3.914266 5.156371 4.120706 3.128605 5.351991 5.583635 4.568407 5.617576 6.919671 6.953789 8.048899 8.056693 2.414414 3.568205 0.000000 5.152270 4.061756 9.019446 2.910067 2.196804 3.198021 2.839455 1.106608 2.217355 4.342987 4.299463 4.359707 4.735422 2.911921 3.342047 5.750879 5.343036 4.485135 5.417384 6.617188 6.716583 7.723469 7.759810 3.070780 2.707979 1.778028 0.000000 3.705049 2.390992 11.014758 3.055363 3.279270 2.173959 4.570534 2.228859 1.103046 4.539598 5.677870 3.376500 5.576441 3.149761 5.387919 4.376142 7.015355 6.687455 7.424354 8.123938 8.788003 9.390727 9.681526 3.836682 4.585255 2.928452 2.382918 0.000000 2.515175 3.022752 11.151932 3.363406 3.174139 2.203189 4.645434 2.231812 1.102319 4.619965 5.638412 2.560052 5.745696 4.167746 5.206305 3.632609 7.059681 6.691807 7.472575 8.207596 8.874748 9.506269 9.797695 3.192098 5.057735 2.401456 3.017501 1.773839 0.000000 4.047999 3.807276 8.431565 2.195972 2.807556 2.868319 3.441639 4.111558 4.098013 1.108846 2.873662 2.599929 2.173629 3.503459 4.638837 3.382521 4.286171 5.686998 5.444150 4.802531 6.708973 6.205730 7.036931 2.504211 4.099797 4.740711 4.840804 4.914459 4.588305 0.000000 4.789215 3.326669 8.750542 2.207297 3.513322 3.032033 4.030026 4.647138 4.440062 1.110059 3.536189 3.376500 2.185878 2.747582 5.501240 3.880397 4.774212 6.362375 6.002450 5.086459 7.189517 6.449575 7.386717 3.734436 4.238232 5.549097 5.076463 4.913817 5.179362 1.780786 0.000000 5.846693 5.762284 6.194134 3.347642 2.708338 4.506259 2.147708 4.174600 5.039916 2.800279 1.116566 4.511982 2.155431 4.383180 2.722842 5.674418 2.151283 3.435634 3.080653 3.032508 4.321383 4.298936 4.817267 2.384077 3.073543 4.454256 4.725124 5.932240 5.552799 2.633112 3.810666 0.000000 2.166533 3.442022 9.897655 2.733582 2.825068 2.238473 4.087815 3.437169 3.030688 2.886397 4.208857 1.099143 4.088141 4.244035 4.889887 2.224608 5.705416 6.293878 6.533086 6.540456 7.898117 7.909084 8.505973 2.107154 4.892155 3.745016 4.464663 4.028702 3.003083 2.197154 3.512789 3.724703 0.000000 6.615306 5.012671 6.489046 2.890601 3.439960 4.420206 2.911830 4.741630 5.283348 2.202782 2.189009 5.118532 1.107088 2.817864 4.303693 6.060054 2.821541 4.619476 3.985511 3.096971 5.009757 4.346200 5.164098 3.983666 2.749429 5.579212 4.806693 5.719826 6.206289 3.095315 2.494750 3.077963 4.945496 0.000000 6.462380 5.576739 6.496351 3.501560 3.926524 4.820393 3.537314 5.439469 5.887535 2.167455 2.194700 4.979191 1.106552 4.085246 4.714712 5.739511 2.846907 5.111664 4.262057 2.751701 5.223780 4.095974 5.165996 3.978923 3.883790 6.110956 5.817691 6.554788 6.606469 2.437188 2.503140 2.471330 4.553785 1.771732 0.000000 5.350734 2.643147 9.311512 2.201665 3.547722 2.897835 4.096328 4.013712 3.755046 2.745476 4.395922 4.162300 3.436716 1.105192 5.575725 4.892581 5.510413 6.381781 6.374897 6.107656 7.567483 7.348408 7.999781 4.353004 3.738989 5.111796 3.937390 3.678484 4.771524 3.739589 2.490709 5.068149 4.662247 3.052292 4.253642 0.000000 6.079396 3.895675 7.786929 2.213770 2.837138 3.512962 2.771412 3.471422 3.938348 2.834426 3.264633 4.767652 2.786485 1.102242 4.175920 5.860335 4.139124 4.757059 4.790845 4.910248 5.949754 6.053378 6.501496 3.834477 2.117402 4.479332 3.168092 4.035460 5.014200 3.873839 3.136287 4.168595 4.927173 2.227739 3.800366 1.778027 0.000000 5.201566 2.783584 9.377290 2.217893 2.905600 2.682264 3.566352 2.748057 2.715854 3.511581 4.477259 4.197375 4.110403 1.102255 4.784063 5.253625 5.592436 5.699874 6.107182 6.526710 7.360807 7.717666 8.081746 3.904993 3.110064 3.824483 2.369617 2.445736 3.808337 4.369256 3.753662 5.140853 4.660293 3.840179 5.144179 1.772322 1.785716 0.000000 6.554184 6.289849 7.087138 4.254658 2.778431 5.028755 2.192792 2.824215 4.375527 5.047798 3.499203 5.629804 4.760259 4.714862 1.106400 7.125443 3.982963 2.177316 3.500187 5.400395 4.684226 6.243207 5.936557 3.096387 2.558066 2.519401 2.815297 4.988891 4.832269 5.269991 6.080160 3.695389 5.149544 5.061051 5.642489 5.807809 4.461064 4.701230 0.000000 6.360648 6.567459 6.462481 4.299477 2.864106 5.163871 2.176279 3.594376 4.931323 4.586170 2.713730 5.342539 4.164602 5.173460 1.109797 6.749623 3.179987 2.189460 2.956165 4.497297 4.175601 5.389124 5.249502 2.626332 3.074206 3.321691 4.012903 5.794406 5.272901 4.511670 5.689263 2.437792 4.572707 4.776394 4.786498 6.160991 4.941452 5.490459 1.781844 0.000000 2.208755 3.927973 11.894068 4.508930 5.182513 3.617563 6.437383 5.667049 4.726514 4.284066 6.295719 2.253360 5.693071 5.750333 7.389222 1.097920 7.757219 8.735059 8.788151 8.302391 10.102167 9.685295 10.508281 4.618071 7.120846 6.062329 6.611623 5.416090 4.520586 3.555425 4.267988 5.819723 2.540014 6.470707 5.849478 5.703207 6.600333 6.192071 7.674739 7.060052 0.000000 2.189416 2.527709 12.298186 4.079323 5.104615 2.905892 6.466938 5.316423 4.059947 4.229540 6.571132 2.248712 5.779055 4.922522 7.605723 1.096355 8.076801 8.946206 9.083334 8.683476 10.436191 10.092406 10.893297 4.919769 6.895548 5.931903 6.062874 4.405032 4.033741 3.956173 3.969859 6.395812 3.166331 6.288000 6.144098 4.675151 5.924713 5.191002 7.759818 7.538884 1.863118 0.000000 3.514890 0.992037 11.063340 2.704788 4.120055 2.023439 5.286897 4.363907 3.308564 3.156610 5.529550 2.728259 4.572025 2.907575 6.647764 2.847774 6.941332 7.807845 7.910081 7.561049 9.224539 8.930072 9.682130 4.450606 5.374717 5.301464 4.759966 3.342911 3.900310 3.544874 2.738751 5.756424 3.635209 4.716815 5.169921 2.438739 3.933777 3.192251 6.800532 6.909368 3.755642 2.337947 0.000000 8.499271 7.628335 5.163560 5.333438 4.246972 6.552491 2.893198 4.692953 6.196312 5.779347 3.638460 7.335483 4.881019 5.315313 2.170904 8.780058 3.200756 1.110238 2.153080 4.398360 2.886781 4.813967 4.189436 4.788308 2.603207 4.755401 4.320281 6.633065 6.895664 6.253114 6.680357 4.260816 6.872782 4.801019 5.631886 6.293506 4.572557 5.473983 2.414202 3.083349 9.301464 9.306236 7.945122 0.000000 8.705088 8.439063 4.956546 6.063172 4.751388 7.170704 3.491366 5.296100 6.817914 6.330822 3.937193 7.625954 5.439521 6.446299 2.190408 9.059475 3.390903 1.107012 2.165220 4.544209 2.701390 4.837227 4.073818 4.899663 3.740827 5.062760 5.234556 7.460685 7.307974 6.515747 7.346684 4.122374 6.945194 5.672859 6.003311 7.445845 5.842768 6.688116 2.587068 2.463049 9.421626 9.755920 8.762278 1.770264 0.000000 8.330932 7.474319 4.628243 5.185821 5.208715 6.638211 4.242868 6.698876 7.478447 4.100998 2.780135 6.858449 2.650228 5.544322 4.979505 7.720602 2.178609 4.758557 3.436989 1.094497 3.892896 2.153162 3.414657 5.293227 4.452371 7.230224 6.916236 8.139288 8.219134 4.351010 4.496880 3.142503 6.296795 2.810988 2.050841 5.830940 4.915102 6.528012 6.038887 5.074344 7.781191 8.179672 7.128944 5.295382 5.499175 0.000000 10.568284 9.902308 2.589198 7.398985 6.438462 8.779009 4.930864 7.266588 8.716652 7.299592 4.764386 9.300821 5.991756 7.521412 4.212961 10.639282 3.458933 2.718303 2.183982 3.894108 1.095671 3.426231 2.158450 6.693177 4.879236 7.286463 7.082989 9.286004 9.371944 7.618115 8.137854 5.173395 8.635329 5.960959 6.272612 8.340276 6.652951 7.952002 4.855722 4.556932 10.934544 11.252043 10.028134 2.898972 2.537045 4.988292 0.000000 10.707305 9.822199 2.754075 7.452640 7.252682 8.963112 5.989844 8.635440 9.631406 6.524653 4.755980 9.248610 5.008513 7.622209 6.283632 10.173222 3.466632 5.466008 3.939158 2.180895 3.442875 1.097963 2.188993 7.380494 6.031923 9.048285 8.695590 10.254841 10.387755 6.792770 6.924003 5.119981 8.626693 4.929342 4.525181 7.960299 6.795439 8.508185 7.321386 6.417058 10.214731 10.651708 9.515331 5.888360 5.913760 2.477774 4.336601 0.000000 12.418255 11.568814 0.989213 9.091704 8.597273 10.616670 7.144086 9.791565 11.014067 8.427949 6.252422 11.000220 6.890540 9.163916 6.992003 12.082919 4.733751 5.756326 4.437760 3.938968 3.241239 2.542267 1.986605 8.775986 7.084590 10.043296 9.707894 11.605372 11.755364 8.724633 8.964556 6.631257 10.327824 6.746599 6.632992 9.658544 8.228201 9.888044 7.894574 7.181733 12.186422 12.616494 11.396093 6.022256 5.858740 4.645875 3.560356 2.393547 0.000000 0.6878141 0.1223338 0.1147898 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= 268 268 268 268 270 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15841 LenP2D= 50300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.55647197010 -1001.68473617326 -0.128264203156 -1001.98418869634 -0.299452523081 -1001.99589978641 -0.011711090071 -1002.00522293122 -0.009323144816 -1002.00616972172 -0.000946790497 -1002.00620463318 -0.000034911462 -1002.00621410903 -0.000009475847 -1002.00613748862 0.000076620406 -1002.00613809467 -0.000000606047 -1002.00613817507 -0.000000080396 -1002.00613845369 -0.000000278625 -1002.00613847059 -0.000000016898 -1002.00613847126 -0.000000000674 -1002.00613847135 -0.000000000091 -1002.00613847137 -0.000000000019 -1002.00613847 16 9.984118477495e+02 -6.393143775011e+03 2.363654984922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03132480e+00 -1.11902156e+00 8.02714400e-02 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 8 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 0.053493407 0.033832645 0.019574033 0.022625994 0.009859707 -0.022788805 -0.030333172 0.016409737 -0.001857966 -0.009644921 -0.005376089 0.002113710 -0.008821989 0.001995841 -0.007921816 -0.012947137 0.007518617 -0.003745565 0.001943298 -0.002166409 0.011760832 -0.001315040 0.008352882 0.000622673 0.006170202 0.005704354 0.001838032 0.001220883 0.001303851 0.002510300 0.002232649 0.000217209 -0.006816964 -0.035693550 -0.003843479 -0.015237837 -0.002230126 0.000130000 -0.000882812 0.001390344 0.004490488 0.004409107 -0.000986676 -0.000629905 -0.002611682 -0.013555080 -0.033408144 0.005494843 0.008836581 -0.003703956 0.000638528 0.000759665 0.002369542 0.003140563 -0.004805909 0.001844031 -0.002481975 0.000479129 -0.002351962 -0.000970041 0.000882851 0.009733384 0.001216274 0.010230769 -0.015581701 0.001080249 0.015611947 0.002436415 0.000689913 0.000808683 -0.005597040 0.007359437 -0.001111227 -0.000332649 -0.007911261 -0.001605113 0.005428160 0.003105831 -0.004220141 0.002946850 -0.004855970 0.005137837 -0.004219743 -0.003838886 0.006069369 -0.001462976 0.002795082 0.003304937 -0.000152822 0.008062244 0.002212359 -0.007745813 -0.004564206 0.006295789 0.001844414 0.008675778 -0.005635553 0.002483760 0.012934601 -0.002760850 0.000809166 -0.006368287 -0.004094253 -0.005496326 0.002790434 0.003540779 -0.004072111 -0.002184918 -0.007267465 -0.000672444 0.001498203 0.004111573 0.004116894 -0.001492070 0.004416114 0.005448836 -0.001411257 0.001609088 -0.002264228 0.007165364 0.002407697 -0.004314159 0.010663866 0.004370152 -0.001020495 -0.010633616 -0.002514989 -0.015307268 -0.005385937 -0.000954661 0.005212788 -0.005836024 -0.005938513 0.004530811 0.001447241 0.005234424 -0.004226555 -0.000700530 -0.003429122 0.003943647 0.000298573 -0.005147521 -0.006966807 -0.000345845 -0.010383511 -0.012050948 -0.001041439 0.053493407 0.009604041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.02855989166 -1002.02858179318 -0.000021901520 -1002.02858088926 0.000000903924 -1002.02858205507 -0.000001165811 -1002.02858206323 -0.000000008162 -1002.02858206813 -0.000000004902 -1002.02858206826 -0.000000000127 -1002.02858206823 0.000000000028 -1002.02858207 8 9.969725501996e+02 -6.341995087431e+03 2.339059045796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789892 -18.768557 -18.760706 -9.963432 -9.961065 -9.952740 -9.948379 -9.914300 -9.911879 -9.907613 -9.905526 -9.905507 -9.903210 -9.900388 -9.899820 -9.899610 -9.898061 -9.897710 -9.895468 -9.892593 -9.890100 -9.885593 -9.881827 -0.966578 -0.961596 -0.928259 -0.792630 -0.776037 -0.736719 -0.718244 -0.691156 -0.677292 -0.658675 -0.649551 -0.634129 -0.618452 -0.599359 -0.571193 -0.559327 -0.554315 -0.549087 -0.522305 -0.511096 -0.499526 -0.483038 -0.472003 -0.458013 -0.448196 -0.433409 -0.427433 -0.421775 -0.415960 -0.401203 -0.393765 -0.386617 -0.383983 -0.372970 -0.371979 -0.360555 -0.357321 -0.353986 -0.347896 -0.342084 -0.333881 -0.333097 -0.327325 -0.323333 -0.317806 -0.314812 -0.308011 -0.303241 -0.298274 -0.293005 -0.287342 -0.284130 -0.276752 -0.269630 -0.268453 -0.261149 -0.256466 -0.247111 -0.227939 -0.216505 -0.203312 -0.189427 -0.037468 -0.021317 0.017971 0.030341 0.033543 0.044459 0.067001 0.077770 0.080986 0.084824 0.089733 0.097767 0.101339 0.103096 0.107378 0.112851 0.119259 0.126300 0.130974 0.134214 0.136327 0.141069 0.141577 0.148789 0.153565 0.158833 0.160525 0.163154 0.168996 0.175525 0.176861 0.184146 0.188161 0.189611 0.194594 0.198835 0.207159 0.209337 0.213957 0.221152 0.224855 0.229951 0.233111 0.234795 0.239527 0.245225 0.258439 0.260582 0.268379 0.272774 0.274790 0.279079 0.290701 0.293566 0.296047 0.309709 0.312442 0.318269 0.322653 0.325524 0.334316 0.335904 0.339597 0.344466 0.357250 0.357830 0.362754 0.373906 0.375344 0.381504 0.383393 0.389388 0.395670 0.398148 0.404828 0.408400 0.413868 0.416984 0.429602 0.435266 0.439689 0.440743 0.450400 0.453307 0.463617 0.471563 0.479374 0.488050 0.491318 0.499158 0.510332 0.513990 0.515562 0.523396 0.533320 0.539460 0.546731 0.560506 0.581785 0.586324 0.598427 0.606488 0.607905 0.622195 0.632100 0.634370 0.655944 0.664494 0.683644 0.690318 0.709251 0.711033 0.730803 0.748610 0.760162 0.789718 0.811002 0.821817 0.835886 0.841579 0.858372 0.870194 0.875122 0.884767 0.896758 0.901867 0.926245 0.931623 0.938190 0.957432 0.964229 0.971667 0.984092 0.990159 0.997527 1.004313 1.022159 1.035310 1.044657 1.056309 1.073702 1.082304 1.088740 1.105564 1.109571 1.119623 1.122209 1.134744 1.149709 1.161506 1.178379 1.193301 1.208970 1.213967 1.228411 1.240092 1.254127 1.258915 1.272570 1.287305 1.315465 1.349417 1.366390 1.394734 1.402704 1.447667 1.461844 1.482253 1.573106 1.624484 1.644025 1.707561 1.735192 1.831172 22.327760 22.444368 22.507609 22.546003 22.574284 22.596885 22.613442 22.613595 22.638245 22.651554 22.673285 22.685316 22.698089 22.708070 22.712927 22.727777 22.749050 22.762718 22.765799 22.807979 41.521687 41.526579 41.591388 29.117022 29.117817 29.116920 15.956784 15.959486 15.955671 15.957095 15.958022 15.954618 15.957466 15.954425 15.953837 15.954295 15.956774 15.957232 15.956048 15.956560 15.957159 15.953030 15.956789 15.957406 15.956454 15.955600 2.582429 2.284191 2.536765 1.356863 1.455801 1.459138 1.365354 1.480158 1.634277 1.551580 1.615556 1.596755 1.505376 1.703048 1.450149 1.402738 1.608806 1.441909 1.419740 1.516671 1.414243 1.264192 1.400011 1.255045 1.279690 1.307072 1.176289 1.324794 1.177071 1.064303 1.235210 1.185797 1.204400 1.209173 1.135758 1.267403 1.350301 1.231344 1.250063 1.200862 1.565986 1.566034 1.475538 1.315763 1.573502 1.421380 1.575143 1.391288 1.501287 1.342293 1.538978 1.444409 1.432343 1.336754 1.464692 1.593458 1.729882 1.547688 2.215776 1.181190 2.282899 1.613158 1.355946 1.630544 1.673465 1.811633 1.473815 1.958169 1.156995 1.130141 1.315065 1.332870 1.411131 1.516771 1.201699 1.108821 1.318902 1.189341 1.077991 1.294718 1.256030 1.337703 1.306524 1.480800 1.482605 1.184523 1.399086 1.705282 1.688741 1.289404 1.239118 1.420955 1.286891 1.408811 1.346284 1.448077 1.335811 1.448826 1.438463 1.388568 1.297856 1.388794 1.382615 1.508641 1.450301 1.557837 1.444226 1.515546 1.423175 1.672839 1.429286 1.450931 1.639554 1.456772 1.554541 1.533221 1.695008 1.731699 1.411294 1.631595 1.901649 1.530538 1.876882 1.692918 1.728744 1.618234 1.689614 2.189327 1.681131 1.944720 2.220104 1.988152 2.110997 1.961464 2.115089 2.051904 1.980798 2.316996 1.760208 1.905515 2.048363 2.405024 2.056223 2.120762 2.520720 2.008836 1.803694 2.270526 1.948371 2.225122 2.013844 1.769289 2.050007 1.961872 1.816172 2.044196 1.916611 2.012940 2.172351 1.993630 2.082562 2.156565 2.169197 2.164741 2.222522 2.229034 2.714709 2.479122 2.344978 2.375852 2.136657 2.335111 2.509495 2.349177 2.307037 2.237254 2.369561 2.233220 2.325944 2.314617 2.782231 2.468892 2.718856 2.799092 2.679240 2.733475 2.943251 2.608810 2.970185 2.890578 2.890720 2.775671 2.892357 2.849061 2.968185 2.990165 2.735897 2.830693 2.972096 2.973536 3.005256 2.907543 2.926739 2.865135 2.792320 2.823722 2.810978 2.751968 2.726795 2.700505 2.696630 2.764807 2.772195 2.699808 2.835010 2.737613 2.980643 2.850879 2.746512 2.734709 2.816459 2.953061 2.864920 2.806052 3.011828 2.980493 2.934492 2.995901 2.976802 2.966900 3.226615 3.436269 3.390845 5.126701 4.900323 5.216561 57.410679 57.415869 57.414740 57.412663 57.407763 57.402454 57.407306 57.411574 57.395486 57.407797 57.394380 57.402868 57.375219 57.400006 57.394509 57.391100 57.395311 57.392483 57.397297 57.384996 105.845589 105.844152 105.842734 9.969725501996D+02 PT5788.900S 2017-08-27T03:11:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13274 0.85891 0.97751 0.96833 1.02652 0.96774 1.31156 0.30538 0.27683 0.46519 1.13237 0.85935 0.94658 0.93471 1.20918 1.03789 1.18571 0.45172 0.25085 0.43736 1.13231 0.85944 0.94850 0.89897 1.01362 1.12183 1.31777 0.27886 0.33209 0.53411 1.17438 0.81383 0.71589 0.55624 0.84296 0.86500 0.85812 -0.05182 -0.02518 -0.05968 1.17433 0.81390 0.71669 0.62286 0.87323 0.85289 0.88999 0.05974 0.04805 0.10753 1.17452 0.81370 0.73798 0.55193 0.82440 0.88081 0.78532 -0.03177 0.09069 -0.06076 1.17430 0.81397 0.71734 0.59895 0.86695 0.85919 0.89686 0.03239 0.01950 0.12390 1.17428 0.81418 0.71953 0.65248 0.84922 0.89031 0.91980 0.10730 0.16389 0.25879 1.17428 0.81413 0.72071 0.65287 0.88476 0.82939 0.94802 0.12942 0.09067 0.27564 1.17429 0.81408 0.71799 0.67632 0.86414 0.88338 0.91083 0.11392 0.14255 0.22392 1.17431 0.81394 0.71847 0.60575 0.86059 0.86606 0.89407 0.01060 0.07838 0.13704 1.17442 0.81390 0.76026 0.55963 0.80353 0.84761 0.91536 0.04579 0.06917 0.14926 1.17428 0.81414 0.71947 0.65627 0.85742 0.89024 0.90937 0.09519 0.15871 0.20836 1.17422 0.81422 0.72095 0.72035 0.92678 0.92409 0.86266 0.23406 0.26494 0.15028 1.17427 0.81414 0.71812 0.67049 0.86621 0.90136 0.89799 0.08210 0.19877 0.18717 1.17439 0.81420 0.75966 0.62805 0.87491 0.76966 0.95295 0.12647 0.09153 0.19391 1.17435 0.81378 0.74509 0.47791 0.89609 0.90937 0.78590 -0.06709 -0.19690 0.20973 1.17425 0.81414 0.72088 0.66712 0.87985 0.87964 0.91903 0.14033 0.16015 0.22352 1.17440 0.81381 0.75219 0.44071 0.91735 0.90363 0.75483 -0.16461 -0.10838 0.21554 1.17436 0.81399 0.74973 0.55619 0.91807 0.93808 0.76376 0.02305 0.15645 0.25349 1.17429 0.81400 0.74341 0.57568 0.92503 0.91960 0.80047 0.12466 0.19710 0.26060 1.17431 0.81411 0.74042 0.55346 0.92006 0.90572 0.81370 0.13815 0.09961 0.28734 1.17446 0.81399 0.77424 0.32517 0.75304 0.96784 0.80722 -0.01476 -0.08447 0.19668 0.51763 0.27495 0.51660 0.24611 0.51654 0.26320 0.51550 0.26081 0.51081 0.24295 0.51316 0.22883 0.51611 0.27353 0.51471 0.29213 0.51202 0.28391 0.51899 0.24563 0.51439 0.25576 0.51729 0.29115 0.51164 0.28207 0.51439 0.26419 0.51270 0.23845 0.51601 0.25917 0.51389 0.27118 0.51415 0.27239 0.51195 0.26965 0.49167 0.19060 0.51136 0.26423 0.51326 0.25808 0.51896 0.26025 0.51234 0.23183 0.51389 0.26804 0.48562 0.16178 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 O 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 -0.290709 -0.445719 -0.437507 0.310249 -0.159212 0.233171 -0.103339 -0.549773 -0.519893 -0.521418 -0.159215 -0.138932 -0.483448 -0.792538 -0.510617 -0.385730 0.251767 -0.578904 0.300536 -0.347175 -0.534845 -0.446881 0.286583 0.207417 0.237290 0.220257 0.223688 0.246241 0.258005 0.210356 0.193160 0.204076 0.235377 0.229852 0.191561 0.206287 0.221418 0.248853 0.224819 0.214937 0.213463 0.218398 0.317733 0.224417 0.228658 0.220791 0.255830 0.218070 0.352596 0.00000 -9.08249403e-01 -1.29212028e+00 -1.17163244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3085 -3.2842 -0.2978 4.0255 -162.8567 -122.5865 -141.9737 -0.4826 -1.6765 -0.1857 -20.3844 19.8858 0.4986 -0.4826 -1.6765 -0.1857 -192.5097 -15.8060 2.5218 -12.2785 -141.4124 -25.1725 -7.5173 -4.5374 -0.3321 -7.1688 -10555.2418 -1532.9502 -799.9264 373.3416 -69.3663 -4.1187 -4.7040 4.5160 -16.6009 -1539.2991 -1943.5193 -376.1306 -5.4323 0.1982 -46.0590 0 -1002.0285821 9.248E-9 4.21E-5 -15.155302,14.7845981,0.370704,-0.358793,-1.2464032,-0.1380531 C01 [X(C20H26O3)] -0.9082494 -1.2921203 -0.1171632 @ 0.000129046 0.000222931 0.000075918 -0.000058736 -0.000006437 0.000021201 -0.000112718 0.000007628 0.000001682 0.000002904 -0.000017898 -0.000020974 0.000048996 0.000047241 0.000035670 -0.000003733 -0.000047405 0.000052633 -0.000012930 0.000027545 -0.000037405 0.000031585 -0.000063041 -0.000043431 -0.000046195 0.000044531 0.000036291 0.000002329 -0.000003642 -0.000002125 -0.000045640 -0.000030719 0.000021061 -0.000000154 -0.000053916 -0.000158624 0.000012215 -0.000005113 0.000013732 0.000005525 -0.000014394 -0.000001579 -0.000026217 0.000002475 -0.000006405 -0.000131313 -0.000184101 0.000029422 0.000015050 -0.000025387 -0.000004160 0.000029738 -0.000006403 0.000004007 -0.000014133 0.000012559 0.000009741 0.000005272 0.000028738 0.000010688 0.000003635 0.000008248 0.000003280 -0.000069798 0.000012499 0.000001802 0.000188772 -0.000052825 0.000007250 -0.000014643 0.000013793 -0.000008579 0.000000378 0.000001655 0.000026188 -0.000013260 -0.000014226 0.000003044 0.000008178 0.000014749 0.000013875 -0.000021351 -0.000005998 -0.000014027 -0.000001220 -0.000002346 -0.000027088 0.000000842 0.000009150 -0.000016812 -0.000003129 0.000011881 0.000010659 -0.000003578 0.000000556 -0.000016505 0.000014186 0.000019961 -0.000006408 0.000005016 -0.000007998 0.000019521 0.000004680 0.000013148 -0.000003714 0.000001413 0.000010881 0.000000672 0.000029846 -0.000000801 -0.000008451 -0.000013602 0.000000289 -0.000002383 -0.000003861 -0.000012381 0.000002282 -0.000000324 0.000003306 -0.000013691 0.000010255 0.000011779 -0.000042185 0.000005495 0.000033017 0.000011771 0.000016788 0.000027139 0.000007389 -0.000004680 -0.000013256 0.000006944 0.000003229 -0.000008404 -0.000010107 -0.000000297 0.000005114 0.000006993 -0.000006225 -0.000022806 -0.000001846 0.000016419 0.000015797 0.000006259 0.000015946 -0.000007112 0.000006524 288.2121999999998 AuxInfo=1/0/N:14,18,22,15,20,13,8,10,9,21,16,19,23,17,11,7,5,12,4,6,3,2,1/CRV:3.3,5.3,10.3,12.3,13.3,14.3/rA:49OOOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s6s8;s4;s7;s1s6;s10s11;s4;s7;s1s12;s11;s15;s17s18;s17;s19;s20;s3s21s22;s5;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s2;s18;s18;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000124174 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:14,18,22,15,20,13,8,10,9,21,16,19,23,17,11,7,5,12,4,6,3,2,1/CRV:3.3,5.3,10.3,12.3,13.3,14.3/rA:49OOOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s6s8;s4;s7;s1s6;s10s11;s4;s7;s1s12;s11;s15;s17s18;s17;s19;s20;s3s21s22;s5;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s2;s18;s18;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18582.inp" -scrdir="/scratch/" chk=000124174-Freq.chk nprocshared=12 mem=21GB #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 000124174 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000050 0.016895 0.006288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.9349080894 282 656 282 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:14,18,22,15,20,13,8,10,9,21,16,19,23,17,11,7,5,12,4,6,3,2,1/CRV:3.3,5.3,10.3,12.3,13.3,14.3/rA:49OOOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s6s8;s4;s7;s1s6;s10s11;s4;s7;s1s12;s11;s15;s17s18;s17;s19;s20;s3s21s22;s5;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s2;s18;s18;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096894 0.000000 11.964705 11.156353 0.000000 3.966342 2.556291 8.645820 0.000000 4.314234 3.739406 8.023467 1.563797 0.000000 2.595357 1.475612 10.151217 1.583855 2.421398 0.000000 5.804324 5.042723 6.531036 2.586171 1.539902 3.855201 0.000000 4.207481 3.664976 9.134426 2.451119 1.551216 2.517189 2.672164 0.000000 3.044204 2.443695 10.427879 2.476657 2.462304 1.565490 3.901326 1.564708 0.000000 4.511197 3.448152 8.123411 1.550101 2.531407 2.678191 3.025707 3.831771 3.894920 0.000000 6.206900 5.549868 5.798297 3.011626 2.523191 4.425271 1.561409 3.986761 4.935655 2.587844 0.000000 1.508639 2.472209 10.576466 2.585633 3.102906 1.538290 4.521997 3.424645 2.552169 3.007593 4.789299 0.000000 5.936812 4.838688 6.611873 2.562033 2.952918 4.019086 2.586067 4.426081 4.950972 1.554141 1.556689 4.431090 0.000000 5.130500 2.797895 8.724684 1.555171 2.590226 2.540855 3.116437 3.031127 3.094280 2.536123 3.690364 3.898417 3.089056 0.000000 6.578700 6.285121 6.238219 3.972073 2.575333 4.988314 1.543736 3.207913 4.677490 4.444928 2.527276 5.483260 3.928486 4.540760 0.000000 1.506596 2.884583 11.738363 3.791323 4.560184 2.677420 5.925750 4.867497 3.775813 3.885093 5.998515 1.499057 5.392312 4.926862 6.940973 0.000000 7.733866 6.994923 4.260619 4.455139 3.899625 5.925088 2.559158 5.221372 6.337420 3.973522 1.538496 6.325207 2.595107 4.840655 2.924828 7.513913 0.000000 8.066291 7.528865 4.921650 5.114707 3.920799 6.325150 2.532001 4.592756 6.082615 5.383492 3.031221 6.894401 4.465120 5.404456 1.541758 8.320898 2.586896 0.000000 8.492038 7.821250 3.714608 5.284118 4.405063 6.685981 2.900129 5.446959 6.787768 5.127846 2.583203 7.173549 3.876116 5.560707 2.566837 8.483530 1.429531 1.528089 0.000000 8.605460 7.779957 3.747136 5.338912 5.077088 6.836747 3.866492 6.484923 7.464633 4.513900 2.575595 7.150646 2.996305 5.648699 4.337768 8.171851 1.418056 3.862670 2.439221 0.000000 9.889105 9.176902 2.403029 6.643908 5.815788 8.079194 4.300947 6.820359 8.184672 6.390741 3.877640 8.560858 5.018282 6.812712 3.856124 9.841660 2.461786 2.522985 1.413651 2.798584 0.000000 9.989918 9.145020 2.481302 6.693549 6.347478 8.208815 5.014195 7.681094 8.758919 5.915880 3.885532 8.545737 4.384325 6.890426 5.216986 9.577187 2.477579 4.368077 2.841236 1.410371 2.442820 0.000000 10.566975 9.771460 1.408909 7.253412 6.653101 8.754221 5.182652 7.819536 9.071375 6.727558 4.391147 9.171153 5.229684 7.397093 5.014800 10.334374 2.853300 3.834022 2.456440 2.432851 1.408642 1.413714 0.000000 3.880007 4.112924 8.223877 2.170681 1.114662 2.658272 2.132101 2.159229 2.822406 2.694047 2.679954 2.734876 3.217945 3.524966 2.792536 4.172646 4.093081 4.227299 4.653749 5.215861 6.052234 6.501717 6.851296 0.000000 6.423323 5.137237 6.465845 2.829238 2.175949 4.180056 1.110913 2.957102 4.160992 3.414093 2.189933 5.136897 2.862808 2.754483 2.155662 6.505670 2.823676 2.675456 3.026951 4.032724 4.301824 5.070611 5.174138 3.062425 0.000000 4.462774 4.562543 9.327034 3.412862 2.217633 3.347331 3.117267 1.103927 2.224815 4.648859 4.452406 3.914266 5.156370 4.120705 3.128604 5.351990 5.583635 4.568406 5.617576 6.919671 6.953789 8.048899 8.056692 2.414414 3.568204 0.000000 5.152270 4.061756 9.019447 2.910067 2.196804 3.198021 2.839456 1.106609 2.217356 4.342988 4.299464 4.359708 4.735423 2.911921 3.342047 5.750880 5.343037 4.485135 5.417385 6.617188 6.716583 7.723470 7.759810 3.070780 2.707979 1.778028 0.000000 3.705049 2.390992 11.014759 3.055363 3.279270 2.173959 4.570534 2.228859 1.103046 4.539598 5.677869 3.376500 5.576440 3.149761 5.387919 4.376142 7.015355 6.687455 7.424355 8.123937 8.788003 9.390727 9.681526 3.836682 4.585255 2.928452 2.382918 0.000000 2.515174 3.022752 11.151933 3.363406 3.174139 2.203189 4.645434 2.231812 1.102319 4.619965 5.638411 2.560051 5.745696 4.167746 5.206305 3.632608 7.059682 6.691808 7.472576 8.207595 8.874748 9.506269 9.797694 3.192098 5.057735 2.401457 3.017502 1.773839 0.000000 4.047999 3.807277 8.431566 2.195972 2.807555 2.868319 3.441639 4.111559 4.098012 1.108846 2.873662 2.599929 2.173629 3.503459 4.638838 3.382521 4.286171 5.686998 5.444151 4.802530 6.708973 6.205730 7.036931 2.504210 4.099797 4.740711 4.840805 4.914459 4.588305 0.000000 4.789215 3.326669 8.750542 2.207297 3.513322 3.032032 4.030026 4.647138 4.440062 1.110059 3.536189 3.376500 2.185877 2.747581 5.501240 3.880398 4.774212 6.362375 6.002450 5.086458 7.189516 6.449575 7.386717 3.734436 4.238232 5.549096 5.076463 4.913817 5.179362 1.780786 0.000000 5.846693 5.762285 6.194135 3.347642 2.708339 4.506259 2.147709 4.174601 5.039916 2.800279 1.116566 4.511982 2.155431 4.383180 2.722843 5.674419 2.151283 3.435634 3.080653 3.032507 4.321383 4.298936 4.817266 2.384077 3.073544 4.454256 4.725124 5.932241 5.552800 2.633113 3.810666 0.000000 2.166534 3.442023 9.897655 2.733583 2.825068 2.238474 4.087815 3.437169 3.030688 2.886397 4.208856 1.099144 4.088141 4.244035 4.889887 2.224608 5.705416 6.293878 6.533086 6.540455 7.898117 7.909083 8.505972 2.107154 4.892155 3.745016 4.464664 4.028702 3.003084 2.197154 3.512789 3.724703 0.000000 6.615306 5.012671 6.489046 2.890601 3.439960 4.420205 2.911830 4.741630 5.283347 2.202782 2.189009 5.118532 1.107088 2.817864 4.303693 6.060054 2.821540 4.619475 3.985511 3.096971 5.009757 4.346200 5.164098 3.983665 2.749429 5.579211 4.806693 5.719825 6.206288 3.095315 2.494749 3.077963 4.945496 0.000000 6.462379 5.576739 6.496351 3.501559 3.926524 4.820393 3.537314 5.439468 5.887535 2.167454 2.194700 4.979192 1.106551 4.085246 4.714711 5.739512 2.846907 5.111664 4.262057 2.751700 5.223780 4.095973 5.165996 3.978922 3.883790 6.110956 5.817691 6.554788 6.606469 2.437188 2.503140 2.471330 4.553785 1.771731 0.000000 5.350733 2.643146 9.311512 2.201665 3.547722 2.897834 4.096328 4.013712 3.755046 2.745476 4.395923 4.162301 3.436716 1.105192 5.575724 4.892582 5.510413 6.381781 6.374898 6.107656 7.567483 7.348408 7.999781 4.353004 3.738989 5.111795 3.937390 3.678484 4.771523 3.739589 2.490709 5.068149 4.662247 3.052292 4.253642 0.000000 6.079396 3.895675 7.786929 2.213770 2.837138 3.512962 2.771412 3.471421 3.938348 2.834426 3.264633 4.767652 2.786485 1.102242 4.175919 5.860335 4.139124 4.757058 4.790845 4.910247 5.949753 6.053377 6.501496 3.834476 2.117401 4.479331 3.168092 4.035460 5.014200 3.873838 3.136286 4.168595 4.927173 2.227739 3.800366 1.778027 0.000000 5.201565 2.783584 9.377290 2.217893 2.905600 2.682264 3.566351 2.748056 2.715854 3.511580 4.477258 4.197375 4.110402 1.102255 4.784062 5.253625 5.592436 5.699873 6.107182 6.526709 7.360807 7.717666 8.081745 3.904992 3.110064 3.824482 2.369617 2.445736 3.808337 4.369256 3.753661 5.140853 4.660293 3.840178 5.144178 1.772322 1.785716 0.000000 6.554184 6.289849 7.087138 4.254658 2.778432 5.028755 2.192792 2.824216 4.375527 5.047798 3.499202 5.629804 4.760259 4.714862 1.106399 7.125443 3.982963 2.177315 3.500187 5.400394 4.684226 6.243207 5.936556 3.096388 2.558065 2.519401 2.815298 4.988891 4.832269 5.269991 6.080160 3.695389 5.149544 5.061050 5.642488 5.807809 4.461063 4.701230 0.000000 6.360648 6.567459 6.462481 4.299476 2.864106 5.163871 2.176279 3.594376 4.931322 4.586170 2.713729 5.342539 4.164602 5.173460 1.109797 6.749622 3.179987 2.189460 2.956165 4.497297 4.175601 5.389125 5.249502 2.626332 3.074206 3.321691 4.012904 5.794406 5.272901 4.511670 5.689263 2.437792 4.572707 4.776393 4.786497 6.160991 4.941451 5.490459 1.781844 0.000000 2.208756 3.927973 11.894067 4.508930 5.182512 3.617562 6.437383 5.667049 4.726513 4.284066 6.295719 2.253360 5.693070 5.750333 7.389222 1.097919 7.757219 8.735059 8.788150 8.302390 10.102167 9.685295 10.508280 4.618071 7.120846 6.062329 6.611623 5.416090 4.520586 3.555424 4.267988 5.819723 2.540014 6.470706 5.849477 5.703206 6.600333 6.192071 7.674739 7.060051 0.000000 2.189416 2.527710 12.298185 4.079323 5.104615 2.905892 6.466938 5.316422 4.059947 4.229540 6.571131 2.248712 5.779055 4.922522 7.605723 1.096355 8.076801 8.946206 9.083334 8.683475 10.436191 10.092406 10.893296 4.919769 6.895548 5.931903 6.062874 4.405032 4.033741 3.956172 3.969859 6.395812 3.166331 6.288000 6.144097 4.675151 5.924714 5.191002 7.759818 7.538883 1.863118 0.000000 3.514890 0.992037 11.063341 2.704789 4.120055 2.023439 5.286898 4.363907 3.308565 3.156610 5.529550 2.728259 4.572025 2.907576 6.647764 2.847774 6.941332 7.807846 7.910082 7.561049 9.224539 8.930072 9.682130 4.450606 5.374718 5.301464 4.759967 3.342911 3.900310 3.544874 2.738751 5.756425 3.635210 4.716815 5.169922 2.438739 3.933778 3.192251 6.800533 6.909369 3.755642 2.337946 0.000000 8.499271 7.628335 5.163561 5.333438 4.246973 6.552491 2.893198 4.692953 6.196312 5.779347 3.638461 7.335483 4.881019 5.315313 2.170904 8.780058 3.200757 1.110238 2.153081 4.398360 2.886782 4.813967 4.189436 4.788308 2.603208 4.755400 4.320281 6.633065 6.895664 6.253114 6.680357 4.260816 6.872782 4.801020 5.631886 6.293506 4.572557 5.473983 2.414202 3.083349 9.301464 9.306236 7.945123 0.000000 8.705088 8.439063 4.956546 6.063172 4.751389 7.170705 3.491366 5.296100 6.817914 6.330823 3.937193 7.625954 5.439521 6.446299 2.190408 9.059476 3.390904 1.107012 2.165220 4.544209 2.701390 4.837227 4.073817 4.899664 3.740827 5.062759 5.234557 7.460685 7.307974 6.515747 7.346684 4.122374 6.945195 5.672858 6.003311 7.445845 5.842768 6.688116 2.587068 2.463050 9.421627 9.755920 8.762279 1.770264 0.000000 8.330932 7.474319 4.628243 5.185821 5.208715 6.638211 4.242867 6.698876 7.478447 4.100997 2.780135 6.858449 2.650228 5.544322 4.979505 7.720602 2.178608 4.758557 3.436989 1.094496 3.892896 2.153162 3.414657 5.293226 4.452371 7.230223 6.916236 8.139288 8.219134 4.351010 4.496879 3.142502 6.296794 2.810988 2.050840 5.830940 4.915101 6.528011 6.038886 5.074344 7.781190 8.179671 7.128944 5.295382 5.499175 0.000000 10.568284 9.902308 2.589198 7.398985 6.438462 8.779009 4.930864 7.266589 8.716652 7.299592 4.764387 9.300822 5.991757 7.521412 4.212961 10.639283 3.458933 2.718303 2.183981 3.894108 1.095671 3.426231 2.158450 6.693177 4.879236 7.286463 7.082990 9.286005 9.371945 7.618115 8.137854 5.173395 8.635329 5.960959 6.272612 8.340277 6.652951 7.952002 4.855722 4.556932 10.934544 11.252043 10.028135 2.898972 2.537045 4.988292 0.000000 10.707306 9.822199 2.754074 7.452640 7.252682 8.963113 5.989844 8.635440 9.631406 6.524653 4.755981 9.248611 5.008513 7.622209 6.283633 10.173223 3.466632 5.466008 3.939158 2.180896 3.442875 1.097963 2.188993 7.380494 6.031923 9.048285 8.695591 10.254841 10.387755 6.792770 6.924003 5.119982 8.626693 4.929342 4.525181 7.960299 6.795439 8.508185 7.321386 6.417059 10.214731 10.651708 9.515332 5.888361 5.913760 2.477774 4.336600 0.000000 12.418254 11.568814 0.989212 9.091704 8.597273 10.616670 7.144086 9.791566 11.014067 8.427948 6.252422 11.000221 6.890540 9.163916 6.992003 12.082920 4.733751 5.756326 4.437760 3.938968 3.241239 2.542267 1.986605 8.775986 7.084590 10.043295 9.707894 11.605372 11.755364 8.724633 8.964555 6.631257 10.327824 6.746599 6.632992 9.658544 8.228200 9.888044 7.894573 7.181733 12.186422 12.616494 11.396094 6.022256 5.858739 4.645875 3.560355 2.393547 0.000000 C20H26O3 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 0 288.2121999999998 AuxInfo=1/0/N:14,18,22,15,20,13,8,10,9,21,16,19,23,17,11,7,5,12,4,6,3,2,1/CRV:3.3,5.3,10.3,12.3,13.3,14.3/rA:49OOOCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s6s8;s4;s7;s1s6;s10s11;s4;s7;s1s12;s11;s15;s17s18;s17;s19;s20;s3s21s22;s5;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s2;s18;s18;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6878141 0.1223338 0.1147898 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= 18145 NPrTT= 91512 LenC2= 15841 LenP2D= 50300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.60583082791 -1001.71344191020 -0.107611082289 -1001.99478229723 -0.281340387024 -1002.01036129961 -0.015579002386 -1002.02713439028 -0.016773090665 -1002.02860280917 -0.001468418892 -1002.02864732787 -0.000044518704 -1002.02865657408 -0.000009246204 -1002.02859143603 0.000065138045 -1002.02859137849 0.000000057545 -1002.02859217082 -0.000000792331 -1002.02859252411 -0.000000353295 -1002.02859254405 -0.000000019933 -1002.02859254457 -0.000000000522 -1002.02859254473 -0.000000000166 -1002.02859254472 0.000000000017 -1002.02859254 16 9.969724601767e+02 -6.341995024733e+03 2.339059063922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807739876. IVT= 262768 IEndB= 262768 NGot= 2818572288 MDV= 2022164865 LenX= 2022164865 LenY= 2022084900 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= 39903 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491429. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.54D+02 1.07D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.08D+02 2.94D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.61D-01 5.87D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.59D-04 9.45D-04. 78 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.52D-08 8.44D-06. 5 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.55D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 673 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.475 -1.744 211.840 3.946 -1.149 149.157 434.432 -1.649 400.355 10.976 -5.047 267.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5452.800S 2017-08-27T03:18:56.000+02:00 -18.78989 -18.76855 -18.76071 -9.96343 -9.96107 -9.95274 -9.94838 -9.91431 -9.91188 -9.90761 -9.90553 -9.90551 -9.90321 -9.90039 -9.89982 -9.89961 -9.89806 -9.89771 -9.89547 -9.89259 -9.89010 -9.88559 -9.88183 -0.96658 -0.96160 -0.92826 -0.79263 -0.77604 -0.73672 -0.71824 -0.69116 -0.67729 -0.65868 -0.64955 -0.63413 -0.61845 -0.59936 -0.57119 -0.55933 -0.55432 -0.54909 -0.52230 -0.51110 -0.49953 -0.48304 -0.47200 -0.45801 -0.44820 -0.43341 -0.42743 -0.42177 -0.41596 -0.40120 -0.39377 -0.38662 -0.38398 -0.37297 -0.37198 -0.36055 -0.35732 -0.35399 -0.34790 -0.34208 -0.33388 -0.33310 -0.32733 -0.32333 -0.31781 -0.31481 -0.30801 -0.30324 -0.29827 -0.29301 -0.28734 -0.28413 -0.27675 -0.26963 -0.26845 -0.26115 -0.25647 -0.24711 -0.22794 -0.21650 -0.20331 -0.18943 -0.03746 -0.02132 0.01797 0.03034 0.03354 0.04446 0.06700 0.07777 0.08099 0.08482 0.08973 0.09776 0.10134 0.10310 0.10738 0.11285 0.11926 0.12630 0.13097 0.13421 0.13633 0.14107 0.14158 0.14879 0.15356 0.15883 0.16052 0.16315 0.16899 0.17553 0.17686 0.18415 0.18816 0.18961 0.19459 0.19884 0.20716 0.20934 0.21395 0.22115 0.22486 0.22995 0.23311 0.23480 0.23953 0.24522 0.25844 0.26058 0.26838 0.27278 0.27479 0.27908 0.29070 0.29356 0.29605 0.30971 0.31245 0.31827 0.32266 0.32552 0.33432 0.33590 0.33959 0.34447 0.35725 0.35783 0.36275 0.37391 0.37534 0.38150 0.38340 0.38939 0.39567 0.39815 0.40483 0.40839 0.41386 0.41698 0.42960 0.43527 0.43969 0.44074 0.45040 0.45330 0.46361 0.47156 0.47937 0.48805 0.49132 0.49916 0.51033 0.51399 0.51556 0.52339 0.53331 0.53945 0.54673 0.56050 0.58178 0.58631 0.59842 0.60649 0.60790 0.62218 0.63209 0.63436 0.65595 0.66449 0.68364 0.69032 0.70925 0.71103 0.73080 0.74861 0.76017 0.78971 0.81100 0.82181 0.83588 0.84158 0.85837 0.87020 0.87512 0.88476 0.89676 0.90187 0.92624 0.93162 0.93819 0.95744 0.96422 0.97167 0.98409 0.99016 0.99753 1.00431 1.02216 1.03531 1.04465 1.05631 1.07370 1.08231 1.08874 1.10557 1.10957 1.11962 1.12221 1.13474 1.14971 1.16150 1.17838 1.19330 1.20897 1.21396 1.22841 1.24009 1.25412 1.25892 1.27257 1.28731 1.31546 1.34942 1.36639 1.39474 1.40271 1.44766 1.46184 1.48225 1.57310 1.62448 1.64401 1.70756 1.73519 1.83117 22.32776 22.44437 22.50761 22.54600 22.57428 22.59688 22.61344 22.61359 22.63824 22.65155 22.67328 22.68531 22.69809 22.70807 22.71293 22.72778 22.74905 22.76272 22.76580 22.80798 41.52169 41.52658 41.59139 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 O 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 -0.290708 -0.445729 -0.437507 0.309966 -0.159157 0.233222 -0.103383 -0.549761 -0.519827 -0.521310 -0.159296 -0.138932 -0.483466 -0.792528 -0.510576 -0.385713 0.251769 -0.578897 0.300565 -0.347158 -0.534826 -0.446889 0.286599 0.207399 0.237307 0.220259 0.223695 0.246224 0.257991 0.210361 0.193159 0.204106 0.235390 0.229866 0.191561 0.206288 0.221437 0.248858 0.224817 0.214926 0.213452 0.218398 0.317730 0.224407 0.228648 0.220784 0.255823 0.218065 0.352593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.290708 -0.127999 -0.084914 0.309966 0.048242 0.233222 0.133925 -0.105808 -0.015612 -0.117790 0.044810 0.096458 -0.062040 -0.115945 -0.070833 0.046137 0.251769 -0.125842 0.300565 -0.126374 -0.279003 -0.228824 0.286599 0.00000 9.06384671e-01 -1.29618582e+00 8.16387810e-02 2.86475215e+02 -1.74376099e+00 2.11840292e+02 3.94586549e+00 -1.14878447e+00 1.49157407e+02 -8.6598 -3.5955 -0.0009 -0.0007 -0.0006 8.3020 26.5550 36.7639 57.9441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2866 36.5424 57.8542 80.1560 90.4917 119.7622 135.8535 155.6320 191.9261 205.2593 214.2963 229.8575 233.8774 255.6044 266.7888 290.9952 308.1843 319.9923 328.2533 346.3312 351.3280 362.0838 389.4124 397.3995 408.3464 437.6033 443.4548 457.8814 464.8033 487.1736 512.0351 532.4754 558.9248 577.2901 622.1855 629.7102 647.3693 692.5951 707.6372 724.0853 737.9206 773.3992 778.9138 803.9366 822.9281 835.2228 840.1264 849.8912 873.4168 888.1047 905.7943 921.3293 925.0302 933.0040 948.8268 964.0815 972.8643 991.6411 1005.8871 1015.1157 1017.0403 1027.0630 1039.7865 1043.5394 1060.9233 1084.9367 1102.6702 1107.7374 1114.5769 1121.5112 1128.3392 1136.5192 1146.0771 1152.7079 1168.8793 1177.2468 1179.9107 1186.6534 1202.7513 1216.0528 1223.5291 1234.7351 1247.4094 1251.7526 1257.9114 1263.8989 1270.7207 1277.8234 1283.4881 1291.1434 1301.8161 1303.9863 1313.9500 1327.2823 1332.1596 1335.6102 1345.5155 1352.6375 1367.5119 1378.2749 1382.3871 1398.8400 1441.5361 1455.5330 1456.7426 1466.2781 1467.5116 1473.6911 1474.5105 1477.1265 1491.1388 1492.2598 1493.9000 1585.9386 1630.8111 2895.8097 2916.9551 2955.2099 2959.5503 2959.6660 2972.7918 2986.1258 2994.7915 2997.2574 3010.4618 3020.2615 3031.3584 3038.2776 3042.0286 3054.9462 3061.5748 3078.2356 3080.1421 3093.6984 3102.6084 3112.5750 3141.9631 3151.7078 3169.0087 3533.8977 3582.0308 4.7746 4.9494 3.3683 3.5413 2.7554 4.5176 1.9234 3.5933 1.8085 2.2212 3.0653 3.3386 3.1149 3.0513 2.7542 3.0914 1.5396 4.0279 3.2051 1.1138 3.3558 2.1515 3.2365 3.8897 3.0849 3.7383 2.9221 3.7323 3.5722 2.7321 3.4657 4.0358 2.7803 3.7524 3.6144 2.9952 3.1728 2.7704 4.0371 4.2178 5.0001 1.9771 2.1305 1.9098 2.0662 2.4981 2.2828 1.9445 2.3924 1.6433 2.6409 2.1892 1.5140 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