Gaussian 09 GINC-KIMIK2019 CBGUSER 000102210 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,15,16,20,14,18,11,10,9,12,21,19,17,23,13,7,6,5,4,8,2,3,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s7;s6;s4;s14;s13s16;s13;s2s8;s18;s17;s19;s3s20s21;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26876.inp" -scrdir="/scratch/" chk=000102210.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 22 22 22 8 45 19 23 5 8 9 15 6 10 24 7 14 25 11 13 26 12 19 11 27 28 12 29 30 31 32 33 34 17 18 35 16 36 37 38 39 40 17 41 42 21 20 43 44 22 23 46 47 23 48 49 50 51 1.4244 0.9721 1.23 1.2289 1.5471 1.5505 1.5375 1.5538 1.5314 1.5257 1.1024 1.5564 1.5339 1.0964 1.5495 1.5595 1.1013 1.5451 1.4999 1.5391 1.0966 1.0959 1.5427 1.0949 1.0961 1.0963 1.096 1.0944 1.0961 1.5233 1.5427 1.0993 1.5247 1.0962 1.0975 1.0929 1.0948 1.0946 1.5087 1.0976 1.0968 1.3427 1.5185 1.0985 1.0959 1.5047 1.5066 1.0953 1.0952 1.481 1.0846 1.092 1.0929 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 13 1 1 1 4 4 12 4 4 4 11 11 27 5 5 5 12 12 29 7 7 7 9 9 31 8 8 8 10 10 33 7 7 7 17 17 18 6 6 6 16 16 36 4 4 4 38 38 39 14 14 14 17 17 41 13 13 16 13 13 13 20 20 43 2 2 8 18 18 18 23 23 46 17 17 23 19 19 19 49 49 50 3 3 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 45 8 9 15 9 15 15 6 10 24 10 24 24 7 14 25 14 25 25 11 13 26 13 26 26 4 12 19 12 19 19 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 17 18 35 18 35 35 16 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 16 21 21 20 43 44 43 44 44 8 22 22 23 46 47 46 47 47 23 48 48 49 50 51 50 51 51 20 21 21 108.6279 99.5698 107.487 113.4378 116.459 110.2284 109.4399 112.9186 103.4686 108.6689 118.6843 106.4652 106.1773 108.9705 111.9408 109.7936 109.7926 109.189 107.1102 111.8665 111.0881 107.1545 112.5314 106.3843 107.4525 111.0382 109.315 105.0407 104.1985 113.9416 113.3791 111.9643 110.8309 110.9626 107.111 109.3037 106.445 104.3716 111.9811 111.3946 111.1478 110.4228 107.5615 113.4843 109.6286 109.9586 109.7842 107.4301 106.2871 106.2351 113.6553 111.3912 107.6621 109.8657 107.9351 111.1173 110.4637 108.3787 111.7734 106.8826 108.0526 110.732 110.3191 110.2528 108.6385 109.8498 106.9615 112.6476 112.5352 111.7622 106.6459 105.4897 107.3069 112.4028 109.2203 108.8115 108.2967 111.396 106.5248 116.2943 123.8777 119.7953 112.6359 109.6702 110.1359 108.7701 108.5023 106.952 121.638 121.6312 116.7307 110.1273 109.4497 111.3775 108.7574 108.6637 108.4077 120.6549 122.1899 117.0053 110.3907 110.6432 108.8792 110.8363 108.4811 107.519 122.0791 120.0583 117.7107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 45 45 45 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 13 13 13 26 26 26 6 6 6 11 11 11 26 26 26 1 1 1 4 4 4 19 19 19 1 1 4 4 12 12 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 18 18 35 35 7 7 7 17 17 17 35 35 35 6 6 6 36 36 36 37 37 37 14 14 41 41 42 42 13 13 16 16 13 13 13 43 43 43 44 44 44 2 2 2 8 8 8 18 18 46 46 47 47 17 17 48 48 1 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 4 12 19 6 10 24 6 10 24 6 10 24 1 12 19 1 12 19 1 12 19 11 27 28 11 27 28 11 27 28 38 39 40 38 39 40 38 39 40 7 14 25 7 14 25 7 14 25 12 29 30 12 29 30 12 29 30 11 13 26 11 13 26 11 13 26 16 36 37 16 36 37 16 36 37 9 31 32 9 31 32 9 31 32 17 18 35 17 18 35 17 18 35 10 33 34 10 33 34 10 33 34 2 22 2 22 2 22 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 16 21 16 21 16 21 20 43 44 20 43 44 20 43 44 17 41 42 17 41 42 17 41 42 13 21 13 21 13 21 23 48 23 48 23 46 47 23 46 47 23 46 47 49 50 51 49 50 51 3 21 3 21 3 21 3 20 3 20 68.1786 -177.4101 -55.4333 176.3804 46.8031 -65.7365 -61.8264 168.5963 56.0566 59.2985 -70.2788 177.1815 77.0985 -40.4738 -164.5427 -38.0073 -155.5796 80.3515 -163.4289 78.9988 -45.0701 56.363 -63.1675 178.7898 166.9418 47.4112 -70.6315 -67.2397 173.2297 55.1871 -53.4567 67.1522 -172.0212 -164.1189 -43.5101 77.3165 66.5644 -172.8267 -52.0001 59.8862 -178.4795 -59.6585 -178.8101 -57.1758 61.6453 -59.2806 62.3538 -178.8252 -35.1149 -155.4495 84.046 -161.0939 78.5715 -41.933 79.2282 -41.1064 -161.6109 -52.0492 -178.7255 64.1809 -174.9799 58.3438 -58.7498 67.8701 -58.8062 -175.8998 179.2495 58.9476 -58.971 -59.59 -179.8919 62.1895 58.8528 -61.4491 -179.3677 49.9266 -73.2194 170.2744 175.8161 52.6701 -63.8361 -66.7698 170.0843 53.578 -50.8526 -175.5015 66.3004 -177.1622 58.189 -60.0091 66.0588 -58.5901 -176.7882 -98.8425 142.9578 20.7733 19.9125 -98.2871 139.5283 144.3434 26.1437 -96.0408 90.8102 -89.2996 -30.9273 148.9629 -149.8956 29.9947 -52.7384 70.3221 -174.507 68.9539 -167.9856 -52.8147 -176.1054 -53.0449 62.126 9.2358 131.3285 -111.3703 130.127 -107.7803 9.521 -110.5816 11.511 128.8123 46.6827 -135.4085 170.5894 -11.5019 -71.3795 106.5292 166.7036 45.4188 -72.0241 42.4303 -78.8545 163.7026 -74.899 163.8162 46.3733 54.1358 -66.0846 178.004 175.4349 55.2146 -60.6969 -67.88 171.8996 55.9882 -48.6214 133.3793 72.1318 -105.8676 -171.0408 10.9599 -5.4849 179.0983 172.3546 -3.0622 -56.0443 -175.5573 64.5842 65.7518 -53.7612 -173.6197 -178.2426 62.2444 -57.6142 98.6649 -138.2727 -20.3164 -81.2253 41.837 159.7933 -144.9825 39.4977 -25.0495 159.4307 92.7712 -82.7486 175.1682 -9.2177 -9.1847 166.4295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16601 LenP2D= 52717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00237 0.00335 0.00448 0.00481 0.00531 0.00631 0.00719 0.00788 0.00908 0.01108 0.01131 0.01217 0.01502 0.01649 0.01956 0.02109 0.02278 0.02608 0.02788 0.02837 0.03256 0.03272 0.03367 0.03508 0.03733 0.03910 0.03950 0.04038 0.04290 0.04376 0.04620 0.04700 0.04743 0.04786 0.04875 0.05025 0.05063 0.05217 0.05300 0.05336 0.05397 0.05464 0.05550 0.05717 0.05819 0.05904 0.06016 0.06046 0.06527 0.06725 0.06895 0.06977 0.07318 0.07368 0.07459 0.07683 0.07975 0.08039 0.08145 0.08420 0.08445 0.08635 0.08893 0.09401 0.09523 0.10034 0.11096 0.11518 0.11686 0.11865 0.12988 0.13741 0.14438 0.15785 0.15815 0.15862 0.15989 0.16013 0.16037 0.16097 0.16185 0.16267 0.17114 0.17420 0.18252 0.19157 0.19333 0.20200 0.21570 0.22047 0.23194 0.23717 0.24839 0.25086 0.25879 0.26265 0.26889 0.26917 0.27238 0.27309 0.27862 0.27925 0.28237 0.28441 0.28814 0.29163 0.29200 0.29213 0.29664 0.30593 0.30819 0.31272 0.31583 0.32916 0.33468 0.33552 0.33763 0.33859 0.33952 0.33960 0.34040 0.34063 0.34084 0.34107 0.34113 0.34124 0.34137 0.34142 0.34160 0.34195 0.34222 0.34239 0.34273 0.34301 0.34329 0.34418 0.34491 0.34550 0.34597 0.35083 0.35582 0.38522 0.52875 0.54964 0.86159 0.91226 RFO step: Lambda=-7.64786402D-07. 1 2 3 0.00155905 0.00000152 0.00000000 0.00000141 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.83738 1.87735 2.38573 2.39886 2.95620 2.96651 2.92400 2.93975 2.91226 2.92656 2.10272 2.95008 2.91805 2.10322 2.93745 2.96346 2.10638 2.94507 2.92981 2.93378 2.09995 2.08876 2.95911 2.08536 2.09167 2.09590 2.08926 2.08695 2.08504 2.89174 2.93406 2.10975 2.92532 2.09100 2.09625 2.08382 2.08850 2.08344 2.86749 2.10250 2.08892 2.59282 2.91560 2.09632 2.08778 2.87548 2.88850 2.08664 2.09843 2.79105 2.07503 2.09177 2.08609 2.08121 1.88817 1.74126 1.89368 1.96798 2.04278 1.89128 1.92224 1.97738 1.81168 1.84828 2.08111 1.86744 1.86293 1.90200 1.96074 1.90819 1.91997 1.89560 1.87622 1.95341 1.95543 1.85861 1.94412 1.87908 1.86729 1.95121 1.82601 1.78787 1.82038 2.04352 2.02613 1.93878 1.91668 1.93160 1.87507 1.92105 1.87884 1.81515 1.96448 1.93218 1.94645 1.93335 1.87331 1.98062 1.90491 1.91521 1.91801 1.88660 1.85422 1.86049 1.94238 1.88974 1.94426 1.95091 1.87624 1.94363 1.94273 1.86192 1.94756 1.86824 1.89549 1.93378 1.92550 1.91037 1.90743 1.91693 1.86871 1.94794 1.95912 1.91688 1.86906 1.88449 1.88344 1.97282 1.88018 1.93881 1.88404 1.92236 1.86083 2.04006 2.13711 2.10533 1.97501 1.89188 1.91925 1.90139 1.90636 1.86672 2.11699 2.11968 2.04346 1.94704 1.95117 1.91879 1.89937 1.87735 1.86691 2.15814 2.10390 2.01947 1.92068 1.92874 1.91754 1.87426 1.89616 1.92577 2.13299 2.12837 2.02031 1.03377 2.99356 -1.16852 3.08924 0.80639 -1.15240 -1.04787 2.95247 0.99368 1.08627 -1.19659 3.12782 1.26371 -0.69961 -2.96501 -0.77314 -2.73646 1.28132 -2.95859 1.36128 -0.90412 0.96886 -1.10287 3.10837 2.92044 0.84870 -1.22325 -1.19287 3.01858 0.94663 -0.99506 1.10343 -3.08445 -2.90541 -0.80692 1.28838 1.12293 -3.06175 -0.96645 1.01602 -3.13485 -1.05345 -3.12749 -0.99518 1.08623 -1.01426 1.11806 -3.08372 -0.60081 -2.71028 1.47635 -2.82037 1.35335 -0.74321 1.34732 -0.76215 -2.85871 -0.91897 -3.11715 1.13010 -3.07572 1.00928 -1.02666 1.15837 -1.03981 -3.07575 -3.14044 1.02806 -1.02389 -1.01836 -3.13303 1.09820 1.04274 -1.07194 -3.12389 0.90841 -1.23701 3.02089 3.11277 0.96735 -1.05793 -1.12833 3.00943 0.98415 -0.86870 -3.05408 1.16407 -3.07194 1.02586 -1.03917 1.16201 -1.02337 -3.08841 -1.70463 2.45534 0.39688 0.34700 -1.77622 2.44850 2.62273 0.49951 -1.55895 1.74175 -1.31711 -0.39931 2.82501 -2.56365 0.66067 -0.93719 1.20100 -3.06567 1.15942 -2.98557 -0.96906 -3.08278 -0.94459 1.07192 0.15347 2.27550 -1.90825 2.27499 -1.88617 0.21327 -1.92289 0.19913 2.29857 0.77947 -2.40147 2.96215 -0.21879 -1.24944 1.85280 2.93064 0.81960 -1.21551 0.74745 -1.36358 2.88450 -1.30782 2.86434 0.82923 0.91532 -1.16463 3.08654 3.04063 0.96068 -1.07133 -1.19736 3.00587 0.97386 -0.81245 2.36773 1.26527 -1.83773 -2.99262 0.18756 -0.11533 3.09106 2.98548 -0.09132 -0.95737 -3.08870 1.12377 1.14827 -0.98306 -3.05378 -3.10158 1.05028 -1.02044 1.87657 -2.33959 -0.21051 -1.34789 0.71913 2.84821 -2.57969 0.61987 -0.41879 2.78077 1.59792 -1.48570 3.10426 -0.09513 -0.09926 2.98453 -0.00007 -0.00001 -0.00001 0.00014 0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00007 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-0.00005 -0.00003 -0.00001 -0.00006 -0.00004 -0.00005 -0.00015 -0.00030 -0.00002 0.00001 -0.00009 -0.00006 -0.00004 -0.00009 -0.00002 -0.00032 -0.00001 -0.00010 0.00015 -0.00016 -0.00001 -0.00007 -0.00084 -0.00022 -0.00015 0.00010 -0.00049 -0.00005 0.00024 -0.00006 -0.00021 -0.00002 0.00034 -0.00023 0.00015 -0.00003 -0.00038 0.00018 -0.00024 0.00017 -0.00003 0.00015 0.00022 -0.00031 -0.00021 0.00005 -0.00005 0.00013 -0.00006 0.00014 -0.00014 0.00003 0.00010 -0.00015 0.00016 0.00002 0.00012 0.00007 -0.00095 0.00022 -0.00007 0.00060 0.00009 -0.00024 -0.00017 0.00018 0.00013 0.00003 0.00014 -0.00044 0.00005 0.00021 0.00016 -0.00011 0.00025 -0.00022 0.00004 -0.00007 0.00015 -0.00018 0.00009 0.00002 -0.00029 -0.00017 0.00025 0.00010 -0.00023 -0.00008 -0.00026 -0.00004 0.00033 0.00030 -0.00003 -0.00012 -0.00001 -0.00002 0.00011 0.00008 -0.00005 -0.00017 0.00011 0.00006 -0.00042 0.00048 0.00000 -0.00019 0.00004 0.00001 0.00010 0.00004 0.00017 -0.00023 0.00006 -0.00033 -0.00012 0.00018 0.00018 0.00017 -0.00007 -0.00079 0.00011 0.00058 -0.00013 0.00033 -0.00022 0.00034 -0.00024 -0.00009 -0.00009 -0.00036 0.00042 -0.00043 0.00026 0.00039 -0.00062 -0.00013 0.00050 -0.00010 0.00005 0.00018 -0.00009 0.00027 0.00055 -0.00064 -0.00081 -0.00052 -0.00060 -0.00076 -0.00048 -0.00044 -0.00060 -0.00032 0.00170 0.00144 0.00048 0.00177 0.00151 0.00055 0.00188 0.00162 0.00066 -0.00018 -0.00031 -0.00008 0.00006 -0.00006 0.00017 -0.00033 -0.00045 -0.00023 -0.00276 -0.00284 -0.00228 -0.00302 -0.00310 -0.00254 -0.00283 -0.00291 -0.00234 0.00097 0.00102 0.00120 0.00113 0.00118 0.00136 0.00100 0.00105 0.00123 -0.00007 -0.00018 0.00022 -0.00002 -0.00012 0.00027 -0.00015 -0.00026 0.00014 -0.00044 -0.00015 -0.00025 -0.00044 -0.00015 -0.00026 -0.00065 -0.00036 -0.00047 0.00036 0.00048 0.00046 0.00021 0.00033 0.00031 0.00029 0.00042 0.00040 -0.00022 -0.00014 0.00018 -0.00041 -0.00032 -0.00001 -0.00037 -0.00028 0.00003 0.00008 0.00036 0.00021 0.00037 0.00065 0.00049 0.00024 0.00052 0.00036 -0.00173 -0.00159 -0.00154 -0.00147 -0.00133 -0.00127 -0.00091 -0.00077 -0.00072 -0.00325 -0.00193 -0.00266 -0.00134 -0.00349 -0.00217 0.00047 0.00030 0.00014 0.00034 0.00017 0.00001 0.00054 0.00037 0.00021 0.00097 0.00095 0.00113 0.00064 0.00062 0.00080 0.00075 0.00073 0.00091 0.00019 0.00023 -0.00011 -0.00007 0.00043 0.00047 0.00058 0.00066 0.00071 0.00097 0.00104 0.00110 0.00040 0.00048 0.00053 -0.00007 0.00004 0.00009 -0.00025 -0.00014 -0.00009 -0.00010 0.00001 0.00006 -0.00027 -0.00030 -0.00050 -0.00053 -0.00040 -0.00043 -0.00130 -0.00061 -0.00126 -0.00056 -0.00060 -0.00118 -0.00114 -0.00085 -0.00143 -0.00138 -0.00074 -0.00132 -0.00127 -0.00023 -0.00111 -0.00005 -0.00161 -0.00248 -0.00143 0.00186 -0.00056 0.00242 0.00001 0.00237 -0.00005 -0.00082 0.00159 -0.00151 0.00090 2.83747 1.87741 2.38586 2.39914 2.95626 2.96634 2.92406 2.93972 2.91222 2.92631 2.10272 2.95000 2.91795 2.10323 2.93724 2.96379 2.10632 2.94542 2.92955 2.93366 2.09987 2.08857 2.95871 2.08531 2.09164 2.09589 2.08920 2.08691 2.08499 2.89159 2.93377 2.10973 2.92533 2.09091 2.09619 2.08377 2.08841 2.08342 2.86716 2.10249 2.08882 2.59298 2.91544 2.09631 2.08771 2.87464 2.88828 2.08649 2.09854 2.79057 2.07498 2.09202 2.08602 2.08100 1.88815 1.74160 1.89345 1.96813 2.04275 1.89089 1.92241 1.97714 1.81186 1.84825 2.08127 1.86766 1.86262 1.90178 1.96079 1.90814 1.92010 1.89554 1.87637 1.95327 1.95547 1.85871 1.94396 1.87925 1.86731 1.95134 1.82608 1.78692 1.82061 2.04345 2.02673 1.93886 1.91644 1.93143 1.87525 1.92118 1.87886 1.81529 1.96404 1.93222 1.94665 1.93350 1.87320 1.98087 1.90469 1.91525 1.91794 1.88675 1.85404 1.86058 1.94240 1.88944 1.94409 1.95116 1.87633 1.94340 1.94266 1.86167 1.94752 1.86857 1.89578 1.93375 1.92538 1.91036 1.90741 1.91704 1.86879 1.94790 1.95895 1.91700 1.86911 1.88407 1.88391 1.97283 1.87998 1.93884 1.88405 1.92246 1.86087 2.04023 2.13689 2.10539 1.97468 1.89175 1.91944 1.90156 1.90653 1.86665 2.11620 2.11979 2.04404 1.94691 1.95150 1.91857 1.89971 1.87711 1.86682 2.15805 2.10354 2.01989 1.92025 1.92900 1.91793 1.87363 1.89603 1.92627 2.13289 2.12842 2.02049 1.03368 2.99383 -1.16798 3.08860 0.80558 -1.15292 -1.04846 2.95170 0.99320 1.08583 -1.19719 3.12750 1.26541 -0.69817 -2.96453 -0.77138 -2.73495 1.28188 -2.95671 1.36290 -0.90346 0.96868 -1.10318 3.10828 2.92050 0.84865 -1.22308 -1.19321 3.01812 0.94640 -0.99783 1.10059 -3.08673 -2.90844 -0.81002 1.28585 1.12010 -3.06466 -0.96880 1.01699 -3.13383 -1.05225 -3.12636 -0.99400 1.08758 -1.01326 1.11911 -3.08250 -0.60088 -2.71046 1.47657 -2.82039 1.35322 -0.74294 1.34716 -0.76241 -2.85857 -0.91940 -3.11730 1.12984 -3.07616 1.00913 -1.02691 1.15772 -1.04018 -3.07622 -3.14009 1.02854 -1.02342 -1.01815 -3.13270 1.09851 1.04303 -1.07152 -3.12349 0.90819 -1.23714 3.02107 3.11237 0.96703 -1.05794 -1.12870 3.00915 0.98418 -0.86861 -3.05371 1.16428 -3.07158 1.02651 -1.03868 1.16225 -1.02285 -3.08805 -1.70636 2.45375 0.39534 0.34553 -1.77755 2.44723 2.62182 0.49874 -1.55967 1.73850 -1.31904 -0.40197 2.82368 -2.56715 0.65850 -0.93672 1.20131 -3.06553 1.15976 -2.98540 -0.96905 -3.08224 -0.94421 1.07214 0.15443 2.27644 -1.90713 2.27563 -1.88555 0.21407 -1.92214 0.19987 2.29948 0.77966 -2.40124 2.96204 -0.21886 -1.24901 1.85327 2.93122 0.82026 -1.21479 0.74842 -1.36254 2.88559 -1.30742 2.86481 0.82976 0.91525 -1.16459 3.08663 3.04038 0.96054 -1.07142 -1.19747 3.00588 0.97392 -0.81272 2.36743 1.26477 -1.83827 -2.99302 0.18713 -0.11663 3.09045 2.98422 -0.09188 -0.95798 -3.08988 1.12263 1.14741 -0.98449 -3.05516 -3.10232 1.04896 -1.02171 1.87633 -2.34070 -0.21056 -1.34950 0.71665 2.84679 -2.57783 0.61932 -0.41637 2.78078 1.60029 -1.48575 3.10345 -0.09354 -0.10077 2.98543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000030 0.009491 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332427e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 22 22 22 8 45 19 23 5 8 9 15 6 10 24 7 14 25 11 13 26 12 19 11 27 28 12 29 30 31 32 33 34 17 18 35 16 36 37 38 39 40 17 41 42 21 20 43 44 22 23 46 47 23 48 49 50 51 1.5015 0.9934 1.2625 1.2694 1.5644 1.5698 1.5473 1.5556 1.5411 1.5487 1.1127 1.5611 1.5442 1.113 1.5544 1.5682 1.1146 1.5585 1.5504 1.5525 1.1112 1.1053 1.5659 1.1035 1.1069 1.1091 1.1056 1.1044 1.1034 1.5302 1.5526 1.1164 1.548 1.1065 1.1093 1.1027 1.1052 1.1025 1.5174 1.1126 1.1054 1.3721 1.5429 1.1093 1.1048 1.5216 1.5285 1.1042 1.1104 1.477 1.0981 1.1069 1.1039 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 13 1 1 1 4 4 12 4 4 4 11 11 27 5 5 5 12 12 29 7 7 7 9 9 31 8 8 8 10 10 33 7 7 7 17 17 18 6 6 6 16 16 36 4 4 4 38 38 39 14 14 14 17 17 41 13 13 16 13 13 13 20 20 43 2 2 8 18 18 18 23 23 46 17 17 23 19 19 19 49 49 50 3 3 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 45 8 9 15 9 15 15 6 10 24 10 24 24 7 14 25 14 25 25 11 13 26 13 26 26 4 12 19 12 19 19 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 17 18 35 18 35 35 16 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 16 21 21 20 43 44 43 44 44 8 22 22 23 46 47 46 47 47 23 48 48 49 50 51 50 51 51 20 21 21 108.1842 99.767 108.5001 112.7571 117.0424 108.3621 110.136 113.2953 103.8018 105.8986 119.2391 106.9966 106.738 108.9764 112.3422 109.3313 110.0061 108.6098 107.4997 111.9219 112.0381 106.4905 111.3897 107.6634 106.9876 111.7963 104.6227 102.4375 104.3001 117.0849 116.089 111.0837 109.8178 110.6728 107.4336 110.0682 107.6495 104.0005 112.5564 110.7055 111.5232 110.7726 107.3326 113.4811 109.1434 109.7335 109.894 108.0942 106.2389 106.5985 111.2903 108.274 111.3977 111.7786 107.5005 111.3616 111.3104 106.6804 111.5869 107.0421 108.6035 110.7976 110.3229 109.4563 109.2877 109.8323 107.0692 111.609 112.2495 109.8293 107.0892 107.9733 107.913 113.0345 107.7261 111.0854 107.9476 110.143 106.6178 116.8871 122.4476 120.6265 113.1597 108.3965 109.9651 108.9415 109.2264 106.9554 121.2948 121.4488 117.0815 111.5575 111.794 109.9388 108.8256 107.5643 106.966 123.6523 120.5448 115.7071 110.0468 110.5085 109.8669 107.387 108.6419 110.3387 122.2116 121.9466 115.7554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 45 45 45 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 13 13 13 26 26 26 6 6 6 11 11 11 26 26 26 1 1 1 4 4 4 19 19 19 1 1 4 4 12 12 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 18 18 35 35 7 7 7 17 17 17 35 35 35 6 6 6 36 36 36 37 37 37 14 14 41 41 42 42 13 13 16 16 13 13 13 43 43 43 44 44 44 2 2 2 8 8 8 18 18 46 46 47 47 17 17 48 1 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 4 12 19 6 10 24 6 10 24 6 10 24 1 12 19 1 12 19 1 12 19 11 27 28 11 27 28 11 27 28 38 39 40 38 39 40 38 39 40 7 14 25 7 14 25 7 14 25 12 29 30 12 29 30 12 29 30 11 13 26 11 13 26 11 13 26 16 36 37 16 36 37 16 36 37 9 31 32 9 31 32 9 31 32 17 18 35 17 18 35 17 18 35 10 33 34 10 33 34 10 33 34 2 22 2 22 2 22 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 16 21 16 21 16 21 20 43 44 20 43 44 20 43 44 17 41 42 17 41 42 17 41 42 13 21 13 21 13 21 23 48 23 48 23 46 47 23 46 47 23 46 47 49 50 51 49 50 51 3 21 3 21 3 21 3 20 3 59.2304 171.5181 -66.9514 177.0004 46.2025 -66.0274 -60.0383 169.1639 56.9339 62.2386 -68.5593 179.2108 72.4051 -40.0846 -169.8826 -44.2979 -156.7876 73.4145 -169.5147 77.9956 -51.8024 55.5118 -63.1898 178.0962 167.3288 48.6272 -70.0868 -68.3466 172.9517 54.2378 -57.013 63.2221 -176.7261 -166.468 -46.2329 73.8189 64.3394 -175.4254 -55.3737 58.2136 -179.6138 -60.358 -179.1921 -57.0195 62.2363 -58.1126 64.06 -176.6842 -34.4238 -155.2875 84.5887 -161.5953 77.5411 -42.5828 77.1955 -43.6682 -163.792 -52.6528 -178.5996 64.7498 -176.2258 57.8275 -58.8231 66.3699 -59.5768 -176.2274 -179.9342 58.9038 -58.6643 -58.3476 -179.5096 62.9222 59.7446 -61.4175 -178.9856 52.0483 -70.8753 173.0845 178.3488 55.4252 -60.615 -64.6487 172.4277 56.3876 -49.7727 -174.9858 66.6964 -176.0092 58.7776 -59.5402 66.5781 -58.635 -176.9528 -97.6679 140.6807 22.7397 19.8814 -101.77 140.289 150.2714 28.6201 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,15,16,20,14,18,11,10,9,12,21,19,17,23,13,7,6,5,4,8,2,3,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s7;s6;s4;s14;s13s16;s13;s2s8;s18;s17;s19;s3s20s21;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7268193 0.1267745 0.1161191 -9.96077 -9.92274 -9.91370 -9.90984 -9.90518 -9.89994 -9.89884 -9.89837 -9.89804 -9.89731 -9.89335 -9.89292 -9.89261 -9.89246 -9.89233 -9.88996 -9.88910 -9.88175 -0.98937 -0.96267 -0.95084 -0.80036 -0.78177 -0.73935 -0.72955 -0.70240 -0.69940 -0.67559 -0.66107 -0.64891 -0.62845 -0.61253 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0.20730 0.27941 -0.82433 0.35423 -0.29599 0.45803 -0.09171 -0.00517 0.12287 -0.08723 -0.18169 0.02945 0.20174 0.24902 -0.11625 -0.07774 -0.16292 0.15717 0.01089 0.24839 -0.28460 0.25896 0.59303 -0.22610 0.18272 0.03389 0.01312 -0.03164 -0.04163 0.00465 0.07552 0.01700 0.01473 -0.02233 0.01383 0.00664 0.00741 0.00168 -0.00029 -0.00231 0.00776 0.00324 0.00414 0.00236 0.00260 0.00029 -0.00038 0.00086 -0.00028 0.00169 -0.00107 -0.00010 0.00042 -0.00074 0.00180 0.00159 -0.00022 0.00252 0.00028 0.00003 -0.00001 -0.00043 0.00004 0.00016 0.00008 0.00011 0.00001 0.00018 0.00023 -0.00008 0.00010 0.00291 0.00011 -0.00003 0.00009 0.00014 0.00003 0.00003 0.00130 0.00009 -0.00008 0.00022 -0.00515 -0.00010 -0.00303 0.00081 0.00104 0.00003 -0.00205 0.00128 0.00039 0.00206 0.00103 -0.00450 0.00466 0.00154 -0.00888 -0.02122 -0.00836 -0.01059 -0.00105 -0.00105 -0.01382 0.00345 0.00981 0.01424 0.00408 -0.00455 -0.00210 0.03446 0.02319 -0.00888 -0.02123 -0.03612 0.05247 0.00821 0.02526 0.00322 0.09522 0.02310 0.02030 0.01308 0.10218 -0.00272 0.07211 -0.02664 -0.02091 -0.02433 0.00456 0.00702 -0.03646 0.01138 0.00682 -0.03763 -0.00868 -0.00373 -0.02027 -0.01943 -0.01525 0.02410 0.02748 0.00876 -0.04817 0.00203 -0.07602 0.01285 -0.00741 0.17110 -0.14033 0.24332 -0.21336 0.07831 -0.20257 -0.00488 -0.17398 0.11563 -0.17585 -0.02909 0.12207 0.09561 0.06221 -0.58603 -0.32826 -0.25611 -0.08333 0.00738 -0.59753 0.09890 -0.51763 -0.48847 0.37982 -0.79006 -0.25207 0.68983 -0.48675 0.58534 -0.39345 -0.45462 0.18050 -0.03478 0.20662 -0.22165 -0.57415 0.04242 0.33286 0.51022 0.22355 -0.32320 0.27094 -0.12607 0.02870 0.00010 0.19342 0.15835 0.02929 0.08898 0.01130 0.01151 0.14428 -0.16998 0.26081 -0.05148 -0.42328 -0.09358 -0.01011 -0.05979 0.05565 -0.30994 0.12623 -0.24833 -0.02500 -0.53810 0.29779 -0.22332 -0.16224 -0.72490 0.02533 0.24588 -0.73441 -0.57203 -0.58940 0.22016 -0.33101 0.34993 0.67674 0.25097 0.04159 0.50809 0.11974 -0.10883 0.16173 -0.35510 0.41689 -0.51086 0.35915 -0.48472 0.24873 0.42072 0.03303 -0.06732 -0.14826 0.46815 0.49220 0.71234 0.36662 -0.53752 0.33901 -0.07298 0.03674 -0.22278 0.07222 -0.20017 0.32048 -0.29851 0.35354 0.07759 0.03415 -0.00349 -0.10870 -0.02185 -0.08092 0.52943 0.29182 -0.46092 0.39084 -0.26586 -0.29446 0.59675 0.19853 -0.23079 -0.30506 -0.76681 0.12754 -0.25870 -0.03236 -0.21396 0.10518 0.23379 -0.25366 0.62099 -0.26983 -0.02097 0.46217 -0.23975 0.47728 -0.53274 -0.50450 -0.15247 2.05145 -0.60700 0.63236 -0.89351 0.01521 0.06303 -0.24871 0.17009 -0.05739 0.15287 -0.34401 -0.39342 0.27200 0.26302 0.38230 -0.24451 -0.07047 -0.54403 0.57848 -0.49279 -1.07423 0.45859 -0.26584 -0.09243 0.08026 0.14768 0.15794 0.24368 0.06073 0.01736 0.02301 0.00448 -0.22061 -0.02993 -0.02907 -0.00428 0.00169 0.01918 -0.07163 -0.03169 -0.05384 -0.05195 -0.06663 -0.01854 0.00279 -0.01900 0.01962 -0.02293 0.02975 -0.00486 -0.02861 -0.00157 0.00801 0.00729 0.00124 -0.01962 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 50 H 1S 2S 51 H 1S 2S 1 -4.7677 -1.5639 -1.8248 5.3392 -177.9138 -135.5936 -138.6903 7.8936 -9.4728 4.3519 -27.1812 15.1390 12.0423 7.8936 -9.4728 4.3519 -348.1664 -9.5488 2.4353 42.3991 -48.1876 -56.0186 7.7599 8.4181 12.5872 -20.9609 -12018.8689 -1623.3602 -602.6956 54.5593 -421.6479 3.5981 5.3718 4.9113 15.2775 -1930.3685 -1797.9908 -353.9335 48.9470 -30.9222 -21.8728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:22,15,16,20,14,18,11,10,9,12,21,19,17,23,13,7,6,5,4,8,2,3,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s7;s6;s4;s14;s13s16;s13;s2s8;s18;s17;s19;s3s20s21;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7070292 0.1227370 0.1124194 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= 274 275 275 275 275 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16499 LenP2D= 52250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.01D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 272 274 274 274 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.70866603494 -1002.90081922820 -0.192153193261 -1003.10565634799 -0.204837119793 -999.978006195618 3.127650152372 -1002.81908922152 -2.841083025902 -1003.20967283820 -0.390583616681 -1003.24260906038 -0.032936222181 -1003.24835937651 -0.005750316130 -1003.24872411722 -0.000364740705 -1003.24872782010 -0.000003702887 -1003.24887541411 -0.000147594009 -1003.24887523214 0.000000181972 -1003.24887617197 -0.000000939827 -1003.24887644192 -0.000000269948 -1003.24887650424 -0.000000062329 -1003.24887650991 -0.000000005665 -1003.24887650994 -0.000000000033 -1003.24887651005 -0.000000000102 -1003.24887651003 0.000000000020 -1003.24887651 19 9.995544147713e+02 -6.488604577739e+03 2.410017273013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87576425e+00 -6.15303566e-01 -7.17912621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004112694 -0.016681177 0.035078875 0.002834510 0.047260651 -0.011029933 0.055653946 0.000848077 0.023369476 0.010153428 0.006659685 -0.003915085 0.007271502 -0.002510946 -0.007727587 0.000951250 0.000311381 0.010440524 -0.003261305 -0.001103370 -0.008093722 0.005816299 -0.007609550 -0.028671835 -0.001230009 0.003817354 -0.001230465 0.004400260 -0.008467651 0.001119490 0.001936824 -0.003318123 -0.000492153 0.005134617 -0.008253795 0.003133215 0.000708169 0.002837216 0.010986067 -0.005553377 0.000511702 -0.003731029 0.001636185 -0.001097362 0.001058842 0.003131433 -0.000974909 0.003732816 -0.022353085 -0.008454163 -0.008012117 -0.005875231 0.000844937 -0.005783726 -0.018303222 -0.029615590 -0.001608471 -0.001956303 0.003511816 0.006532937 0.013633421 0.017973888 0.002895564 -0.010266503 0.011105349 0.007549542 -0.029538824 -0.012871422 -0.015862020 -0.001348260 0.004654154 0.006107173 -0.000893418 0.000966470 -0.009478699 0.001892610 -0.002726379 0.007488203 -0.000368841 -0.002891772 0.008669985 -0.003634956 0.005223853 -0.003062837 0.002021086 -0.005667317 0.001723788 0.002125365 -0.001931428 -0.006368241 0.000697021 0.001173199 -0.008131467 0.004030756 0.004739806 0.002307204 -0.007511774 0.003267126 -0.001324446 -0.004710984 0.001958349 0.004685183 -0.003248296 0.000791103 -0.009476848 -0.004492160 -0.005448437 -0.001397243 0.000065935 0.000460651 0.007315107 0.007224687 -0.002281958 -0.001108527 -0.004064252 -0.006060885 -0.002312791 -0.004066504 0.004640025 0.002717469 -0.002337066 -0.000605640 -0.008818223 0.006804506 -0.002745994 0.000694946 -0.002020414 -0.000890894 0.006255126 -0.004678345 0.004629691 -0.001522121 0.002166130 0.017040652 0.005108758 0.006395546 0.003908286 -0.000136463 0.001208458 0.000733856 -0.008145500 0.004050545 -0.006001382 0.002843167 -0.001441209 -0.006684454 -0.004286851 0.000060232 -0.008670754 0.002810601 -0.004737689 0.003696076 -0.002895656 0.055653946 0.010027782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.26917181855 -1003.26949715602 -0.000325337468 -1003.26948194690 0.000015209118 -1003.26950127299 -0.000019326092 -1003.26961846455 -0.000117191558 -1003.26961812612 0.000000338432 -1003.26961909223 -0.000000966117 -1003.26961916312 -0.000000070881 -1003.26961927601 -0.000000112890 -1003.26961927886 -0.000000002854 -1003.26961927907 -0.000000000205 -1003.26961927923 -0.000000000170 -1003.26961927923 0.000000000010 -1003.26961928 13 9.981334422911e+02 -6.429792431236e+03 2.381439300421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779619 -18.767194 -18.737500 -9.998550 -9.973467 -9.970332 -9.932569 -9.920127 -9.918731 -9.911672 -9.909325 -9.906857 -9.905897 -9.904123 -9.903612 -9.902028 -9.901123 -9.900628 -9.899510 -9.899506 -9.899382 -9.898176 -9.885922 -0.965907 -0.939000 -0.929247 -0.796750 -0.776897 -0.734912 -0.726095 -0.699554 -0.693231 -0.672839 -0.659766 -0.647187 -0.626813 -0.610125 -0.576822 -0.563918 -0.546639 -0.539885 -0.522249 -0.504411 -0.490922 -0.486996 -0.462760 -0.451573 -0.437469 -0.431614 -0.417090 -0.415434 -0.405043 -0.402995 -0.399579 -0.396533 -0.385804 -0.382784 -0.374618 -0.369615 -0.363210 -0.362008 -0.353737 -0.350218 -0.348735 -0.345304 -0.338759 -0.337392 -0.326427 -0.321772 -0.316746 -0.315550 -0.311441 -0.308557 -0.303992 -0.296227 -0.294293 -0.287629 -0.284472 -0.282554 -0.270672 -0.263997 -0.250602 -0.247821 -0.226570 -0.201937 -0.184708 -0.083585 -0.081670 0.016825 0.030218 0.062857 0.070976 0.073483 0.078024 0.082148 0.086998 0.092452 0.095353 0.106732 0.110936 0.112911 0.115071 0.121652 0.122802 0.127763 0.131394 0.134274 0.135896 0.139675 0.144022 0.145106 0.153617 0.154684 0.156909 0.162216 0.163866 0.167392 0.173884 0.174013 0.178988 0.183981 0.186510 0.190711 0.196581 0.198205 0.204181 0.207224 0.211445 0.220800 0.227244 0.228006 0.229365 0.238769 0.242442 0.243936 0.248171 0.250668 0.255511 0.261924 0.276064 0.281069 0.283756 0.291703 0.297028 0.299902 0.305273 0.308840 0.323829 0.329431 0.334386 0.341194 0.342672 0.347492 0.351968 0.360658 0.363378 0.370753 0.374633 0.386573 0.391137 0.402439 0.403342 0.415221 0.417504 0.421752 0.436780 0.441520 0.444246 0.447546 0.455431 0.461514 0.469786 0.474271 0.476484 0.481913 0.488391 0.497549 0.500594 0.515992 0.520326 0.524731 0.527555 0.535434 0.541459 0.552076 0.569847 0.572881 0.582064 0.582616 0.591390 0.606780 0.610830 0.628469 0.644272 0.647507 0.667622 0.671568 0.709255 0.722365 0.735220 0.766313 0.777090 0.791668 0.809326 0.821960 0.825867 0.836163 0.841507 0.860127 0.873272 0.879639 0.888326 0.890298 0.904320 0.919713 0.930889 0.942552 0.944203 0.959092 0.969646 0.974185 0.983133 0.998750 1.008451 1.017838 1.031929 1.034552 1.049749 1.062973 1.074516 1.089689 1.106637 1.112555 1.127561 1.130044 1.134639 1.138664 1.145345 1.178969 1.181698 1.189741 1.222224 1.227135 1.235463 1.244930 1.247163 1.269671 1.281282 1.302693 1.307121 1.324166 1.329861 1.357720 1.401528 1.420524 1.469061 1.494781 1.529952 1.638057 1.654536 1.688566 1.718466 1.796258 22.371715 22.442895 22.515739 22.542208 22.587653 22.592120 22.601246 22.611829 22.625915 22.647240 22.655075 22.667315 22.675154 22.681180 22.696951 22.713298 22.736182 22.744459 22.753432 22.765899 41.536971 41.555808 41.568511 29.117554 29.116668 29.117315 15.955713 15.956660 15.958185 15.955344 15.956985 15.957928 15.957912 15.956116 15.956949 15.956418 15.957320 15.954328 15.956893 15.952776 15.956159 15.956944 15.957130 15.955463 15.956532 15.955509 2.550611 2.592765 2.621904 1.329146 1.418253 1.439999 1.352921 1.441519 1.517316 1.490173 1.514989 1.463669 1.583576 1.421629 1.423726 1.354628 1.459303 1.482973 1.356419 1.284982 1.401505 1.578035 1.109629 1.180772 1.312105 1.056023 1.198294 1.155681 1.148369 1.163575 1.079902 1.309286 1.315103 1.269167 1.260994 1.463103 1.256884 1.450254 1.224066 1.576799 1.194921 1.311126 1.450290 1.309922 1.215388 1.348788 1.628630 1.444413 1.444772 1.590142 1.444302 1.316444 1.316474 1.460520 1.484072 1.271330 1.345839 1.656526 1.693777 1.945209 1.458421 2.318367 2.328203 1.803577 2.154316 1.614439 1.420846 1.230206 1.203253 1.106026 1.206551 1.193163 1.361906 1.195901 1.208225 1.351073 1.042509 1.195261 1.251415 1.194479 1.237735 1.241506 1.365573 1.229692 1.227295 1.217447 1.277530 1.251235 1.256596 1.305768 1.217003 1.277917 1.239801 1.206007 1.365899 1.254750 1.414294 1.379450 1.248338 1.335103 1.282624 1.463523 1.392205 1.455303 1.541703 1.427237 1.753488 1.591702 1.499284 1.700973 1.511906 1.390222 1.710078 1.534362 1.572010 1.425611 1.597544 1.579802 1.610882 1.626244 1.826727 1.574661 1.518922 1.503511 1.674314 1.790521 1.951628 1.977098 1.897905 1.928134 2.008167 2.046479 1.981394 1.952412 1.723822 2.055429 2.434348 2.081177 1.897074 2.135258 2.183255 1.732575 2.194713 2.417893 2.459168 2.169144 2.150386 1.925851 2.188964 2.127792 2.089171 1.869861 1.920820 2.267893 2.198252 2.046990 2.241523 2.208986 2.055889 2.411636 2.303730 2.388147 2.157783 2.449906 2.124340 2.106495 2.002530 2.152792 2.211756 2.159054 2.096745 2.127848 2.191478 2.378717 2.120994 2.190737 2.325652 2.256111 2.379114 2.423180 2.501560 2.474890 2.389607 2.385408 2.380956 2.766813 2.673213 2.695317 2.847423 2.549632 2.877403 2.928149 2.778155 2.829614 2.854602 3.050197 2.992988 2.946202 2.916196 2.985579 2.966131 2.991266 2.812084 2.968279 2.949167 2.858572 2.770983 2.791893 2.882856 2.747406 2.953545 2.751171 2.798390 2.732254 2.724140 2.741132 2.720131 2.800429 2.762870 2.728618 2.923138 2.860358 2.832672 2.765037 2.759818 2.724116 2.825125 2.803792 2.812740 3.038544 2.833054 2.952207 2.969487 3.101331 3.196172 3.433763 3.665430 5.036468 4.746761 5.173335 57.418467 57.418505 57.412914 57.409908 57.414964 57.407952 57.411585 57.405207 57.392015 57.401632 57.402071 57.386128 57.385914 57.402698 57.373389 57.393654 57.389394 57.393904 57.397069 57.395863 105.845964 105.841562 105.843115 9.981334422911D+02 PT7566.800S 2017-07-27T05:03:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|50 H 1S|2S|51 H 1S|2S 1.13228 0.85942 0.94250 0.91824 1.34369 1.07925 1.04390 0.52764 0.27421 0.30703 1.13247 0.85918 0.97241 0.86242 1.35270 1.07464 0.96644 0.43163 0.21590 0.32829 1.13247 0.85921 0.97354 0.84720 1.06907 1.34823 0.97700 0.22773 0.44484 0.32948 1.17433 0.81382 0.71853 0.53442 0.85345 0.87886 0.85672 -0.06489 -0.04300 -0.10738 1.17427 0.81388 0.71631 0.60626 0.87557 0.85556 0.91191 0.02690 0.01737 0.11125 1.17427 0.81392 0.71833 0.60559 0.87350 0.86361 0.90157 0.04772 0.04079 0.11899 1.17433 0.81396 0.72106 0.57754 0.85035 0.86762 0.89754 0.02038 0.04547 0.11240 1.17436 0.81368 0.73741 0.53945 0.91550 0.91323 0.72978 0.02090 0.06254 -0.04561 1.17424 0.81407 0.71743 0.67283 0.87298 0.90119 0.90915 0.13564 0.17568 0.21718 1.17423 0.81412 0.71988 0.63653 0.85486 0.90800 0.92318 0.08057 0.18550 0.30592 1.17424 0.81412 0.71990 0.65453 0.86819 0.89185 0.91777 0.07878 0.18074 0.23564 1.17423 0.81410 0.72071 0.63608 0.89604 0.85298 0.93782 0.13209 0.09164 0.25150 1.17427 0.81391 0.71917 0.63342 0.87538 0.86370 0.90377 0.09894 0.01208 0.17100 1.17424 0.81412 0.72154 0.64796 0.87051 0.90197 0.91132 0.06481 0.17866 0.22417 1.17418 0.81422 0.71872 0.74937 0.93124 0.93499 0.86798 0.25037 0.27102 0.16205 1.17420 0.81410 0.72110 0.68391 0.89727 0.89248 0.91470 0.16628 0.16044 0.23422 1.17448 0.81380 0.76177 0.37191 0.92974 0.90256 0.71851 -0.15574 -0.19890 0.12363 1.17423 0.81419 0.72160 0.62889 0.86919 0.89888 0.91716 0.05092 0.19257 0.20945 1.17460 0.81365 0.79750 0.32156 0.94904 0.85468 0.67281 0.08029 0.07119 0.16134 1.17419 0.81411 0.72478 0.63981 0.88980 0.89874 0.92601 0.09958 0.16474 0.22530 1.17434 0.81389 0.74513 0.62832 0.92361 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|50 H 1S|2S|51 H 1S|2S 1.13241 0.85933 0.94953 0.93160 1.32543 1.08824 1.00299 0.52960 0.31431 0.31831 1.13254 0.85913 0.97519 0.87613 1.35397 1.05387 0.95832 0.44114 0.23261 0.33469 1.13255 0.85914 0.97663 0.86713 1.04566 1.34441 0.97059 0.24104 0.45499 0.34363 1.17438 0.81382 0.71717 0.55438 0.84095 0.87290 0.85511 -0.06407 -0.03466 -0.08129 1.17432 0.81390 0.71539 0.61689 0.86612 0.84630 0.90826 0.01988 0.01970 0.11142 1.17431 0.81394 0.71687 0.62010 0.86786 0.85962 0.89477 0.04401 0.03631 0.11791 1.17436 0.81397 0.72022 0.58599 0.84569 0.86440 0.89287 0.01482 0.03885 0.12419 1.17454 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0.89229 0.91714 0.10050 0.17328 0.20977 1.17438 0.81393 0.74461 0.63447 0.91085 0.91691 0.79656 0.13222 0.20754 0.24649 1.17419 0.81424 0.72664 0.71547 0.87698 0.93684 0.92716 0.16529 0.21682 0.21263 1.17465 0.81390 0.79267 0.35076 0.84092 0.92313 0.69360 0.04426 0.03627 0.15061 0.51402 0.23974 0.51686 0.25648 0.51415 0.26134 0.51497 0.30884 0.51186 0.23069 0.51639 0.26336 0.51606 0.25141 0.51508 0.27076 0.51721 0.25767 0.51491 0.26385 0.51054 0.24877 0.50995 0.25809 0.51620 0.25930 0.51330 0.26403 0.51442 0.26450 0.51352 0.26242 0.50837 0.22903 0.50827 0.27333 0.51372 0.24828 0.51246 0.27293 0.51627 0.26061 0.48541 0.17099 0.50902 0.24745 0.50703 0.26767 0.51115 0.23195 0.50339 0.26266 0.50367 0.23306 0.50540 0.24319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451750 -0.217596 -0.235773 0.351298 -0.092182 -0.145693 -0.075363 0.138071 -0.546441 -0.565466 -0.519560 -0.497114 -0.241795 -0.491977 -0.839307 -0.639558 0.536537 -0.465245 0.123321 -0.543406 -0.577968 -0.766268 0.179244 0.246236 0.226658 0.224510 0.176187 0.257448 0.220253 0.232528 0.214160 0.225128 0.221243 0.240697 0.231954 0.224499 0.222671 0.221080 0.224056 0.262599 0.218402 0.238001 0.214607 0.223115 0.343598 0.243529 0.225298 0.256900 0.233951 0.263273 0.251411 0.00000 -1.90525723e+00 -7.06625976e-01 -6.54606172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8427 -1.7961 -1.6638 5.4264 -182.4695 -136.5959 -139.1697 7.7948 -10.1651 4.5631 -29.7245 16.1492 13.5753 7.7948 -10.1651 4.5631 -385.1891 -12.4253 8.3443 45.6978 -57.0322 -55.0678 7.3347 7.8461 12.4182 -22.6592 -12587.6310 -1668.4832 -612.8531 39.6681 -477.5011 11.8024 3.2483 -30.1773 15.4413 -2011.5163 -1875.6918 -368.1835 45.1803 -36.9749 -24.0070 0 -1003.2696193 4.711E-9 7.809E-5 -22.0994301,12.0065029,10.0929272,5.7952305,-7.5574713,3.3925379 C01 [X(C20H28O3)] -1.9052572 -0.706626 -0.6546062 @ -0.000044068 0.000073962 -0.000087455 0.000059819 -0.000002082 0.000045932 0.000090739 0.000032359 0.000153071 -0.000049126 -0.000033264 -0.000008581 0.000031825 -0.000059973 0.000021446 0.000024721 -0.000022080 -0.000040093 -0.000102098 0.000008902 0.000055505 0.000004592 0.000153526 0.000001842 0.000052776 0.000051323 0.000004366 -0.000117140 0.000093058 0.000006382 -0.000018349 -0.000045442 0.000054475 0.000068097 -0.000164405 0.000004274 0.000224025 0.000059225 -0.000054132 -0.000009507 -0.000006231 0.000025662 -0.000104118 -0.000028429 -0.000010837 0.000099849 0.000056651 -0.000023514 -0.000159649 -0.000068063 -0.000027890 -0.000013820 -0.000015005 -0.000025571 -0.000205131 -0.000241541 0.000016188 0.000002131 0.000021857 0.000194041 0.000170413 0.000114526 0.000194978 0.000160142 0.000297798 0.000100159 -0.000195724 -0.000094441 -0.000452132 -0.000014207 -0.000029880 -0.000013622 -0.000006162 0.000014932 0.000016562 0.000003707 0.000008752 -0.000030749 -0.000016854 -0.000002162 -0.000029607 0.000016047 -0.000062869 0.000018333 0.000036869 0.000032166 -0.000003860 0.000009992 -0.000012717 0.000028433 0.000004904 -0.000001494 0.000015105 -0.000004030 -0.000016151 -0.000026635 0.000043483 -0.000008415 0.000000990 0.000005013 0.000026625 -0.000012722 -0.000032640 -0.000000739 0.000022001 0.000016311 0.000038393 -0.000001758 -0.000003868 0.000004245 -0.000030387 -0.000025306 0.000041032 0.000004344 0.000047125 0.000002863 0.000037277 0.000044799 0.000003876 -0.000009742 -0.000016542 -0.000000328 0.000014696 -0.000027377 0.000025800 -0.000015832 -0.000014739 -0.000005154 -0.000017386 -0.000002408 -0.000012915 0.000032899 0.000005189 -0.000014234 0.000015642 -0.000026692 -0.000014295 -0.000058541 0.000004251 -0.000032533 -0.000012600 -0.000059383 0.000006540 -0.000015254 0.000008635 -0.000059135 -0.000017388 0.000001293 -0.000043431 -0.000043327 0.000032193 -0.000071002 -0.000014990 288.2121999999998 AuxInfo=1/0/N:22,15,16,20,14,18,11,10,9,12,21,19,17,23,13,7,6,5,4,8,2,3,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s7;s6;s4;s14;s13s16;s13;s2s8;s18;s17;s19;s3s20s21;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102210 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,15,16,20,14,18,11,10,9,12,21,19,17,23,13,7,6,5,4,8,2,3,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s7;s6;s4;s14;s13s16;s13;s2s8;s18;s17;s19;s3s20s21;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21141.inp" -scrdir="/scratch/" chk=000102210-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000085 0.018371 0.005106 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.438654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2046.9501272358 286 664 286 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,15,16,20,14,18,11,10,9,12,21,19,17,23,13,7,6,5,4,8,2,3,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s7;s6;s4;s14;s13s16;s13;s2s8;s18;s17;s19;s3s20s21;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s1;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7070293 0.1227370 0.1124194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16499 LenP2D= 52250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.01D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 271 271 271 272 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.74821909224 -1002.92704241350 -0.178823321263 -1003.07554020404 -0.148497790542 -1000.26175987742 2.813780326618 -1002.86349198093 -2.601732103505 -1003.18549381289 -0.322001831963 -1003.13523653685 0.050257276044 -1003.25639414585 -0.121157609006 -1003.26861319944 -0.012219053584 -1003.26952672652 -0.000913527087 -1003.26959628907 -0.000069562543 -1003.26960552636 -0.000009237292 -1003.26961346485 -0.000007938496 -1003.26961375422 -0.000000289361 -1003.26961390973 -0.000000155509 -1003.26961424046 -0.000000330738 -1003.26961429966 -0.000000059198 -1003.26961430333 -0.000000003665 -1003.26961430343 -0.000000000102 -1003.26961430354 -0.000000000111 -1003.26961430360 -0.000000000058 -1003.26961430 21 9.981334724290e+02 -6.429792571446e+03 2.381439357477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037031. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.94D+02 1.40D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.96D+02 4.19D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.40D-01 5.72D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.34D-04 8.45D-04. 75 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.07D-08 5.98D-06. 5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 9.26D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.12D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 9.08D-15 Solved reduced A of dimension 694 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.018 -9.476 200.894 -11.947 -1.530 159.247 442.029 -23.720 353.024 -44.961 -10.238 320.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7167.100S 2017-07-27T05:33:56.000+02:00 -18.77962 -18.76719 -18.73750 -9.99855 -9.97347 -9.97033 -9.93257 -9.92013 -9.91873 -9.91167 -9.90932 -9.90686 -9.90590 -9.90412 -9.90361 -9.90203 -9.90112 -9.90063 -9.89951 -9.89951 -9.89938 -9.89818 -9.88592 -0.96591 -0.93900 -0.92925 -0.79675 -0.77690 -0.73491 -0.72609 -0.69955 -0.69323 -0.67284 -0.65977 -0.64719 -0.62681 -0.61013 -0.57682 -0.56392 -0.54664 -0.53989 -0.52225 -0.50441 -0.49092 -0.48700 -0.46276 -0.45157 -0.43747 -0.43161 -0.41709 -0.41543 -0.40504 -0.40300 -0.39958 -0.39653 -0.38580 -0.38278 -0.37462 -0.36962 -0.36321 -0.36201 -0.35374 -0.35022 -0.34874 -0.34530 -0.33876 -0.33739 -0.32643 -0.32177 -0.31675 -0.31555 -0.31144 -0.30856 -0.30399 -0.29623 -0.29429 -0.28763 -0.28447 -0.28255 -0.27067 -0.26400 -0.25060 -0.24782 -0.22657 -0.20194 -0.18471 -0.08358 -0.08167 0.01683 0.03022 0.06286 0.07098 0.07348 0.07802 0.08215 0.08700 0.09245 0.09535 0.10673 0.11094 0.11291 0.11507 0.12165 0.12280 0.12776 0.13139 0.13427 0.13589 0.13967 0.14402 0.14511 0.15362 0.15468 0.15691 0.16222 0.16386 0.16739 0.17389 0.17401 0.17899 0.18398 0.18651 0.19071 0.19658 0.19821 0.20418 0.20722 0.21144 0.22080 0.22725 0.22801 0.22937 0.23877 0.24244 0.24394 0.24817 0.25067 0.25551 0.26192 0.27606 0.28107 0.28376 0.29170 0.29703 0.29990 0.30527 0.30884 0.32383 0.32943 0.33439 0.34119 0.34267 0.34749 0.35197 0.36066 0.36338 0.37075 0.37463 0.38657 0.39114 0.40244 0.40334 0.41522 0.41751 0.42175 0.43678 0.44152 0.44425 0.44754 0.45543 0.46151 0.46979 0.47427 0.47649 0.48191 0.48839 0.49755 0.50060 0.51599 0.52033 0.52473 0.52755 0.53544 0.54146 0.55208 0.56985 0.57288 0.58206 0.58262 0.59139 0.60678 0.61083 0.62847 0.64427 0.64751 0.66763 0.67157 0.70926 0.72237 0.73522 0.76631 0.77709 0.79167 0.80932 0.82196 0.82587 0.83617 0.84150 0.86013 0.87327 0.87964 0.88832 0.89030 0.90432 0.91971 0.93089 0.94255 0.94420 0.95909 0.96965 0.97419 0.98313 0.99875 1.00845 1.01784 1.03193 1.03455 1.04975 1.06297 1.07451 1.08969 1.10663 1.11255 1.12756 1.13005 1.13464 1.13866 1.14534 1.17897 1.18170 1.18974 1.22222 1.22713 1.23546 1.24493 1.24716 1.26967 1.28128 1.30269 1.30712 1.32417 1.32986 1.35772 1.40153 1.42052 1.46906 1.49478 1.52995 1.63806 1.65454 1.68857 1.71847 1.79626 22.37172 22.44290 22.51574 22.54221 22.58765 22.59212 22.60125 22.61183 22.62592 22.64724 22.65508 22.66732 22.67515 22.68118 22.69695 22.71330 22.73618 22.74446 22.75343 22.76590 41.53697 41.55581 41.56851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451747 -0.217596 -0.235774 0.351265 -0.092157 -0.145673 -0.075390 0.138066 -0.546463 -0.565481 -0.519548 -0.497099 -0.241900 -0.491972 -0.839311 -0.639614 0.536659 -0.465196 0.123322 -0.543424 -0.577976 -0.766264 0.179254 0.246231 0.226661 0.224520 0.176200 0.257457 0.220259 0.232528 0.214163 0.225124 0.221240 0.240689 0.231969 0.224502 0.222670 0.221081 0.224055 0.262602 0.218401 0.238002 0.214598 0.223104 0.343604 0.243529 0.225298 0.256901 0.233950 0.263270 0.251410 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 -0.108143 -0.217596 -0.235774 0.351265 0.154074 0.080988 0.149129 0.138066 -0.112806 -0.112694 -0.080260 -0.035169 -0.009931 -0.044801 -0.131573 -0.183211 0.536659 -0.027494 0.123322 -0.074596 -0.321075 -0.017634 0.179254 0.00000 -1.91320029e+00 6.96286898e-01 6.42375889e-01 2.91017727e+02 -9.47635514e+00 2.00893612e+02 -1.19469658e+01 -1.53021402e+00 1.59246908e+02 -11.2957 -9.3681 -0.0005 -0.0004 -0.0004 8.5564 29.5216 43.7650 49.9788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9025 43.7262 49.8855 71.1553 90.6338 106.6302 139.6554 149.4445 152.6169 170.7113 187.9640 198.9238 214.3767 237.6281 246.7572 259.7127 277.4766 299.1114 301.1382 328.6422 337.7977 356.8374 375.0377 381.0627 413.1708 420.9620 440.8430 445.2433 455.2867 471.4778 483.5655 500.5377 521.2896 552.6216 557.2266 587.2604 605.2870 625.1258 642.8885 676.5472 697.4648 756.2014 784.2775 808.5619 811.7369 815.2671 848.5667 863.2526 880.4074 899.2684 906.9975 925.5834 929.9166 948.5485 963.7909 969.9949 983.9776 1007.2344 1008.9911 1014.5383 1017.9266 1029.8529 1036.1656 1044.0408 1046.2571 1069.4858 1081.7027 1091.7301 1103.9199 1112.1487 1128.2537 1142.5080 1147.8071 1160.1926 1165.1567 1175.5926 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