Gaussian 09 GINC-KIMIK2072 CBGUSER 000258789 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,6,8,9,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:10.3,14.3/rA:54NCCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4;s5;s6;s7s10;s8;s9;s12;s13;s14;s15;s16;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1006.inp" -scrdir="/scratch/" chk=000258789.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000258789 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 4 5 3 7 20 6 21 22 8 23 24 9 25 26 10 27 28 11 29 12 30 31 13 32 33 11 34 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 49 50 51 52 53 54 1.4975 1.4989 1.4986 1.5492 1.5119 1.1301 1.5329 1.1038 1.1052 1.5392 1.1143 1.1114 1.5402 1.1131 1.1113 1.5371 1.1073 1.1054 1.3357 1.0905 1.5337 1.1065 1.1094 1.5339 1.1064 1.1083 1.5007 1.1082 1.1106 1.0892 1.5336 1.1101 1.1062 1.5337 1.11 1.1061 1.5353 1.1068 1.1065 1.5353 1.1068 1.1065 1.5273 1.1075 1.1078 1.5273 1.1075 1.1077 1.0959 1.0957 1.0955 1.0955 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 7 2 2 2 6 6 21 1 1 1 8 8 23 1 1 1 9 9 25 3 3 3 10 10 27 2 2 11 4 4 4 12 12 30 5 5 5 13 13 32 6 6 6 11 11 34 7 7 10 8 8 8 14 14 37 9 9 9 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 49 49 50 17 17 17 52 52 53 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 5 3 7 20 7 20 20 6 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 29 12 30 31 30 31 31 13 32 33 32 33 33 11 34 35 34 35 35 10 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 112.5668 113.2798 111.4257 115.0587 108.9983 106.1015 111.3682 108.1177 106.7405 110.0198 110.1375 110.3272 110.3745 109.6223 106.297 111.1323 107.8578 112.6419 109.0743 109.4743 106.488 110.4309 108.7369 112.6577 109.228 109.3776 106.2801 111.0902 109.7862 110.1237 109.5922 109.9977 106.1284 123.0839 114.6157 122.2748 112.0127 108.8949 109.8692 110.152 109.6417 106.0953 111.9858 108.8693 109.8998 110.1563 109.5831 106.1778 112.7664 109.6566 109.8084 109.9897 108.5319 105.8486 123.7138 121.4864 114.7932 111.623 109.0654 109.9775 110.3608 110.2017 105.4237 111.6202 108.9606 109.9647 110.318 110.1787 105.6189 111.3867 109.9454 110.0771 109.7161 109.789 105.7735 111.4091 109.9254 110.0628 109.7291 109.7916 105.7682 111.7814 109.8456 109.7667 109.7454 109.7414 105.7844 111.7816 109.8392 109.7706 109.7331 109.7346 105.8069 111.5622 111.5942 111.1757 107.387 107.4359 107.4621 111.1834 111.5861 111.5631 107.4613 107.4424 107.3807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 1 7 7 7 20 20 20 1 1 3 3 20 20 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 2 2 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 34 34 35 35 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 7 20 3 7 20 8 23 24 8 23 24 9 25 26 9 25 26 6 21 22 6 21 22 6 21 22 11 29 11 29 11 29 10 27 28 10 27 28 10 27 28 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 11 34 35 11 34 35 11 34 35 10 36 10 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 7 36 7 36 7 36 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 68.4717 -165.6286 -51.0177 -59.0778 66.8219 -178.5672 68.9477 -171.5396 -54.3158 -162.5282 -43.0155 74.2083 -155.1646 -35.3326 82.2078 76.6926 -163.4754 -45.935 172.7823 -65.3285 51.7093 48.1139 170.0031 -72.9591 -68.8513 53.0379 170.0757 -148.3579 33.4435 -20.3537 161.4477 97.4463 -80.7524 -60.5556 60.823 177.3252 177.6961 -60.9253 55.5769 60.939 -177.6823 -61.1801 66.5193 -171.398 -55.5957 -52.2649 69.8178 -174.3799 -168.4197 -46.337 69.4653 67.1068 -170.8404 -54.9366 -52.4288 69.624 -174.4722 -168.3667 -46.3139 69.5899 42.6817 165.6095 -78.4847 -78.8106 44.1173 160.0231 164.874 -72.1981 43.7077 3.1179 -177.8641 -178.8191 0.199 -179.7555 -57.5482 57.6051 58.883 -178.9097 -63.7564 -57.5106 64.6967 179.85 179.6066 -58.3136 57.0076 58.2928 -179.6274 -64.3062 -58.169 63.9108 179.232 -14.233 166.6894 -136.9748 43.9476 107.6568 -71.4208 179.9514 58.1117 -58.0258 58.4917 -63.348 -179.4855 -57.5376 -179.3773 64.4852 179.8062 57.9486 -58.1624 58.511 -63.3465 -179.4575 -57.7174 -179.5749 64.314 -179.9469 57.9794 -57.9334 -57.9744 179.952 64.0392 57.8638 -64.2099 179.8774 -179.9276 58.0187 -57.9199 -57.9564 179.9898 64.0513 57.8843 -64.1694 179.892 60.0706 -60.06 179.9779 -177.7983 62.0711 -57.891 -61.9575 177.9119 57.9498 179.9818 -60.0572 60.0605 -57.9036 62.0573 -177.8249 57.9535 177.9144 -61.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 324 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 54 54 54 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= 17020 NPrTT= 83125 LenC2= 14922 LenP2D= 45500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.74D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00262 0.00281 0.00299 0.00303 0.00315 0.00320 0.00324 0.00404 0.00405 0.00432 0.00481 0.00561 0.00680 0.01063 0.01138 0.01321 0.01532 0.01782 0.03001 0.03091 0.03308 0.03404 0.03421 0.03425 0.03429 0.03467 0.03475 0.03667 0.04063 0.04184 0.04261 0.04736 0.04750 0.04763 0.04772 0.04784 0.04803 0.04808 0.04829 0.04840 0.05029 0.05152 0.05415 0.05454 0.05471 0.05480 0.05549 0.05561 0.05572 0.05909 0.06714 0.07773 0.07863 0.08083 0.08400 0.08409 0.08415 0.08419 0.08424 0.08434 0.08440 0.08532 0.09213 0.09365 0.09453 0.10022 0.12001 0.12178 0.12251 0.12262 0.12267 0.12284 0.12296 0.12303 0.12334 0.12820 0.12982 0.14581 0.14922 0.15969 0.15999 0.16000 0.16000 0.16001 0.16003 0.16121 0.18181 0.18701 0.19237 0.19894 0.21596 0.21821 0.21877 0.21896 0.21904 0.21914 0.21939 0.22370 0.23298 0.24072 0.24454 0.26288 0.27680 0.28087 0.28252 0.28713 0.28941 0.28992 0.29063 0.29081 0.29126 0.29466 0.29675 0.29876 0.30529 0.30936 0.31617 0.32130 0.32256 0.32376 0.32413 0.32530 0.32576 0.32661 0.32685 0.32797 0.32822 0.32842 0.32859 0.32869 0.32884 0.32910 0.32917 0.32941 0.32956 0.32970 0.32975 0.33010 0.33018 0.33070 0.33099 0.33208 0.33288 0.33663 0.34057 0.34146 0.34152 0.34158 0.34181 0.34393 0.34592 0.34849 0.34953 0.38072 0.55925 RFO step: Lambda=-7.22381478D-09. 1 2 0.00044963 0.00000013 0.00000004 0.00000000 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 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 2.82520 2.80585 2.80937 2.94775 2.87848 2.10008 2.92235 2.09156 2.09394 2.92379 2.09103 2.11458 2.92508 2.09247 2.11348 2.92670 2.09555 2.09218 2.56852 2.07617 2.91695 2.09827 2.09650 2.91660 2.09829 2.09699 2.87169 2.09503 2.10034 2.07795 2.91891 2.09317 2.09983 2.91917 2.09322 2.09929 2.92147 2.09876 2.09939 2.92161 2.09883 2.09912 2.91794 2.09642 2.09636 2.91812 2.09638 2.09600 2.09115 2.09118 2.08962 2.08961 2.09136 2.09121 1.99149 2.00083 1.98354 2.01351 1.92619 1.84265 1.92551 1.87639 1.87191 1.93114 1.92576 1.90409 1.92392 1.90592 1.87185 1.98814 1.87574 1.95262 1.88476 1.90439 1.85175 1.97429 1.87764 1.94996 1.89119 1.90369 1.86268 1.93847 1.90379 1.92876 1.90419 1.92242 1.86448 2.16467 2.01276 2.10567 1.98167 1.88441 1.92252 1.91364 1.90834 1.84841 1.97841 1.88838 1.91738 1.91540 1.90702 1.85302 1.95149 1.92344 1.91982 1.91489 1.90738 1.84371 2.15526 2.08210 2.04583 1.97790 1.89507 1.90398 1.91910 1.90760 1.85618 1.97877 1.89158 1.90484 1.91773 1.90835 1.85866 1.97618 1.90771 1.91304 1.90507 1.90469 1.85309 1.97551 1.90792 1.91340 1.90448 1.90496 1.85357 1.97391 1.90406 1.90416 1.91217 1.91209 1.85355 1.97260 1.90437 1.90298 1.91233 1.91349 1.85428 1.93646 1.93748 1.94706 1.87767 1.88116 1.88120 1.94864 1.93570 1.93647 1.88166 1.88144 1.87711 1.27015 -2.81618 -0.79881 -1.06031 1.13656 -3.12926 1.28015 -2.91586 -0.88989 -2.66449 -0.57732 1.44866 -2.57442 -0.48638 1.55251 1.37462 -2.82052 -0.78163 3.02292 -1.12638 0.92578 0.82571 2.95960 -1.27143 -1.21015 0.92374 2.97589 -2.54563 0.60999 -0.30002 2.85560 1.73862 -1.38894 -1.08878 1.01058 3.05534 3.05944 -1.12438 0.92038 1.00726 3.10663 -1.13179 1.10776 -3.04982 -1.03904 -0.97431 1.15130 -3.12110 -2.97971 -0.85410 1.15668 1.13546 -3.01918 -1.00344 -0.94479 1.18376 -3.08369 -2.96621 -0.83767 1.17807 0.75925 2.89393 -1.36333 -1.33988 0.79481 2.82073 2.90197 -1.24653 0.77939 -0.00334 3.14120 3.12351 -0.01514 -3.09949 -0.96175 1.05423 1.07444 -3.07100 -1.05502 -0.94493 1.19281 -3.07439 -3.09322 -0.95916 1.05833 1.07656 -3.07256 -1.05508 -0.94858 1.18548 -3.08022 -0.22699 2.91171 -2.36656 0.77215 1.90274 -1.24175 -3.11903 1.03641 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0.00007 0.00006 0.00004 0.00009 0.00008 0.00002 -0.00006 -0.00006 0.00007 -0.00001 -0.00001 0.00006 -0.00002 -0.00002 -0.00016 -0.00012 -0.00011 -0.00006 -0.00021 -0.00017 -0.00020 -0.00019 -0.00016 -0.00018 -0.00015 -0.00012 -0.00014 0.00031 0.00029 0.00029 0.00024 0.00022 0.00022 0.00026 0.00025 0.00025 0.00009 0.00004 0.00016 0.00012 0.00015 0.00010 -0.00007 -0.00009 -0.00007 -0.00011 -0.00013 -0.00011 -0.00009 -0.00011 -0.00010 0.00004 0.00004 0.00005 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 -0.00017 -0.00016 -0.00016 -0.00014 -0.00014 -0.00013 -0.00017 -0.00017 -0.00016 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00011 -0.00011 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 2.82523 2.80586 2.80939 2.94776 2.87845 2.10008 2.92240 2.09155 2.09394 2.92381 2.09103 2.11458 2.92509 2.09248 2.11347 2.92671 2.09555 2.09216 2.56854 2.07618 2.91696 2.09828 2.09651 2.91661 2.09829 2.09698 2.87168 2.09504 2.10032 2.07795 2.91891 2.09317 2.09982 2.91918 2.09322 2.09928 2.92148 2.09875 2.09939 2.92162 2.09882 2.09911 2.91797 2.09642 2.09635 2.91815 2.09637 2.09599 2.09114 2.09117 2.08961 2.08960 2.09135 2.09120 1.99144 2.00085 1.98357 2.01353 1.92620 1.84261 1.92548 1.87639 1.87196 1.93112 1.92581 1.90409 1.92391 1.90591 1.87184 1.98818 1.87579 1.95257 1.88478 1.90435 1.85173 1.97429 1.87762 1.94998 1.89118 1.90373 1.86266 1.93848 1.90376 1.92877 1.90417 1.92246 1.86448 2.16471 2.01277 2.10562 1.98174 1.88439 1.92252 1.91359 1.90835 1.84840 1.97843 1.88843 1.91735 1.91540 1.90700 1.85300 1.95145 1.92342 1.91985 1.91486 1.90745 1.84370 2.15526 2.08206 2.04587 1.97789 1.89510 1.90396 1.91912 1.90761 1.85616 1.97878 1.89156 1.90485 1.91773 1.90835 1.85867 1.97621 1.90771 1.91304 1.90506 1.90468 1.85308 1.97553 1.90791 1.91340 1.90448 1.90496 1.85357 1.97393 1.90406 1.90417 1.91216 1.91208 1.85354 1.97262 1.90437 1.90298 1.91232 1.91349 1.85428 1.93645 1.93747 1.94707 1.87767 1.88116 1.88120 1.94865 1.93569 1.93646 1.88166 1.88144 1.87712 1.27003 -2.81632 -0.79891 -1.06043 1.13641 -3.12937 1.28006 -2.91587 -0.88992 -2.66458 -0.57732 1.44863 -2.57442 -0.48640 1.55246 1.37465 -2.82052 -0.78166 3.02290 -1.12639 0.92579 0.82569 2.95959 -1.27142 -1.21022 0.92368 2.97586 -2.54552 0.61005 -0.29991 2.85566 1.73875 -1.38886 -1.08885 1.01047 3.05522 3.05933 -1.12453 0.92021 1.00717 3.10649 -1.13195 1.10821 -3.04940 -1.03864 -0.97395 1.15163 -3.12080 -2.97932 -0.85374 1.15701 1.13546 -3.01914 -1.00342 -0.94475 1.18383 -3.08363 -2.96617 -0.83758 1.17814 0.75927 2.89388 -1.36339 -1.33981 0.79480 2.82071 2.90203 -1.24655 0.77937 -0.00351 3.14108 3.12340 -0.01520 -3.09970 -0.96193 1.05403 1.07425 -3.07116 -1.05521 -0.94508 1.19270 -3.07453 -3.09291 -0.95887 1.05862 1.07680 -3.07234 -1.05486 -0.94832 1.18573 -3.07997 -0.22690 2.91175 -2.36640 0.77226 1.90289 -1.24164 -3.11910 1.03632 -0.98796 1.03969 -1.08807 -3.11235 -0.99168 -3.11945 1.13946 3.13976 1.01307 -1.01212 1.02033 -1.10637 -3.13156 -1.01372 -3.14041 1.11758 -3.13081 1.01971 -0.99815 -1.00156 -3.13423 1.13110 1.01658 -1.11610 -3.13395 -3.14066 1.01031 -1.00795 -1.01204 3.13893 1.12067 1.00652 -1.12570 3.13923 1.04331 -1.04364 3.14106 -3.11174 1.08450 -1.01399 -1.08492 3.11132 1.01283 -3.13531 -1.03638 1.04871 -1.00755 1.09138 -3.10672 1.02106 3.11999 -1.07811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001976 0.000450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343911e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 4 5 3 7 20 6 21 22 8 23 24 9 25 26 10 27 28 11 29 12 30 31 13 32 33 11 34 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 49 50 51 52 53 54 1.495 1.4848 1.4867 1.5599 1.5232 1.1113 1.5464 1.1068 1.1081 1.5472 1.1065 1.119 1.5479 1.1073 1.1184 1.5487 1.1089 1.1071 1.3592 1.0987 1.5436 1.1104 1.1094 1.5434 1.1104 1.1097 1.5196 1.1086 1.1115 1.0996 1.5446 1.1077 1.1112 1.5448 1.1077 1.1109 1.546 1.1106 1.1109 1.546 1.1107 1.1108 1.5441 1.1094 1.1093 1.5442 1.1094 1.1092 1.1066 1.1066 1.1058 1.1058 1.1067 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 4 1 1 1 3 3 7 2 2 2 6 6 21 1 1 1 8 8 23 1 1 1 9 9 25 3 3 3 10 10 27 2 2 11 4 4 4 12 12 30 5 5 5 13 13 32 6 6 6 11 11 34 7 7 10 8 8 8 14 14 37 9 9 9 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 49 49 50 17 17 17 52 52 53 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 5 3 7 20 7 20 20 6 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 29 12 30 31 30 31 31 13 32 33 32 33 33 11 34 35 34 35 35 10 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 114.1041 114.6393 113.6486 115.3655 110.3628 105.5761 110.3235 107.5093 107.2523 110.646 110.338 109.0965 110.2325 109.2012 107.2491 113.9122 107.4721 111.8767 107.9888 109.1135 106.0974 113.1186 107.5809 111.7244 108.3572 109.0732 106.724 111.0662 109.079 110.51 109.102 110.1468 106.8267 124.0266 115.3227 120.6458 113.5412 107.969 110.1522 109.6434 109.3398 105.9064 113.3545 108.1964 109.858 109.7443 109.2643 106.17 111.812 110.2049 109.9974 109.7153 109.285 105.6371 123.4871 119.2954 117.2172 113.3255 108.5797 109.0898 109.9562 109.2975 106.3513 113.3754 108.3798 109.1394 109.8781 109.3402 106.4932 113.2268 109.3036 109.6094 109.1522 109.1307 106.1743 113.1883 109.3157 109.6298 109.1188 109.1463 106.202 113.0967 109.0947 109.1005 109.5591 109.5547 106.2004 113.0218 109.1125 109.0328 109.5683 109.6349 106.2426 110.951 111.0097 111.5581 107.5824 107.7827 107.7846 111.6487 110.9075 110.9515 107.811 107.7986 107.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 1 7 7 7 20 20 20 1 1 3 3 20 20 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 2 2 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 34 34 35 35 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 20 3 7 20 8 23 24 8 23 24 9 25 26 9 25 26 6 21 22 6 21 22 6 21 22 11 29 11 29 11 29 10 27 28 10 27 28 10 27 28 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 11 34 35 11 34 35 11 34 35 10 36 10 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 7 36 7 36 7 36 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 72.774 -161.355 -45.7686 -60.7511 65.1199 -179.2936 73.347 -167.0667 -50.9868 -152.6641 -33.0779 83.0021 -147.5036 -27.8675 88.9523 78.7598 -161.6041 -44.7843 173.2008 -64.5366 53.0435 47.3097 169.5723 -72.8476 -69.3365 52.9261 170.5062 -145.8539 34.9501 -17.1901 163.6138 99.6158 -79.5802 -62.3827 57.902 175.0583 175.293 -64.4222 52.734 57.712 177.9967 -64.847 63.4699 -174.7418 -59.5324 -55.8236 65.9647 -178.8259 -170.7248 -48.9365 66.2729 65.0572 -172.9861 -57.4931 -54.1323 67.8244 -176.6826 -169.9515 -47.9948 67.4982 43.5018 165.8101 -78.113 -76.7694 45.539 161.6159 166.2706 -71.421 44.6559 -0.1916 179.9773 178.9638 -0.8674 -177.5879 -55.1043 60.4027 61.561 -175.9554 -60.4484 -54.1403 68.3432 -176.1498 -177.2283 -54.9557 60.6376 61.6825 -176.0449 -60.4516 -54.3496 67.923 -176.4837 -13.0057 166.8287 -135.5937 44.2407 109.0188 -71.1468 -178.7074 59.3817 -56.6018 59.5761 -62.3347 -178.3183 -56.8139 -178.7247 65.2917 179.8927 58.042 -57.9933 58.4565 -63.3942 -179.4295 -58.085 -179.9357 64.029 -179.3725 58.4343 -57.1807 -57.377 -179.5702 64.8148 58.2552 -63.9381 -179.5531 -179.9446 57.8883 -57.7495 -57.9837 179.8492 64.2114 57.6717 -64.4953 179.8668 59.783 -59.7909 179.9748 -178.2837 62.1423 -58.0919 -62.1545 178.2716 58.0373 -179.639 -59.3798 60.0876 -57.7275 62.5317 -178.0009 58.5037 178.7629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 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-0.97167 0.07827 -0.44742 -0.72123 -0.20446 -0.12655 -0.05709 0.52963 -0.04921 -0.51375 -0.06509 -0.24446 0.26584 0.40364 0.45797 0.36336 -0.53878 -0.23365 -0.01608 -0.35036 0.03474 0.07474 -0.17100 -0.08291 -0.32877 -0.35166 -0.24527 0.03581 -0.11535 -0.03214 -0.03626 0.03989 0.01459 0.02716 0.07592 -0.20938 0.05912 -0.00935 0.23456 0.24148 0.00848 0.09702 -0.08705 0.02194 -0.17288 -0.02702 0.35627 -0.19417 0.07141 -0.04806 0.31369 -0.00354 -0.20484 -0.00463 -0.02413 -0.23959 -0.60552 -0.00657 -0.07704 -0.08796 -0.12593 0.11036 0.38575 0.69383 -0.42891 0.29322 -0.14031 0.10382 -0.32290 -0.04405 0.19572 -0.03074 -0.09156 0.14056 0.05252 0.05497 -0.16365 0.38215 0.12313 -0.07921 -0.24194 -0.05826 0.33387 -0.69717 0.15454 -0.11207 0.07274 -0.88674 -0.44473 0.35922 0.26254 0.17731 -0.59319 -0.25953 -0.05750 0.56750 -0.14615 0.15122 0.70712 -0.10019 0.15174 0.05115 -1.00781 0.75808 -0.15080 0.85145 0.42090 -0.91945 -0.83483 0.77500 -0.19179 0.15475 -0.02985 -0.10074 -0.15856 -0.00756 -0.11327 -0.00530 0.11010 0.21202 -0.00749 -0.02589 -0.40685 -0.25682 -0.22704 0.02501 0.01510 -0.23551 0.03944 -0.13452 0.05483 -0.05124 -0.04214 -0.03908 -0.03638 -0.02713 -0.00856 -0.03766 -0.04756 -0.02706 -0.02624 0.05386 -0.06943 -0.02057 -0.07162 -0.07175 0.05329 -0.01113 -0.01176 -0.00779 -0.00407 -0.00825 -0.01309 0.00266 -0.00558 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.1429 -0.2803 0.6800 1.3591 -119.8299 -122.6630 -120.7726 -1.2959 -0.6125 1.1614 1.2586 -1.5745 0.3159 -1.2959 -0.6125 1.1614 73.8632 -27.4633 -16.2405 20.6532 -5.8387 -4.5856 13.9211 -4.8693 -1.7174 1.4351 -6068.3069 -4369.6359 -1147.2420 155.0193 -191.5793 269.3460 -128.5380 -160.6227 -122.2264 -1731.2365 -1186.4589 -898.2925 -42.1504 -66.8638 62.4253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,6,8,9,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:10.3,14.3/rA:54NCCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4;s5;s6;s7s10;s8;s9;s12;s13;s14;s15;s16;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046685 0.1961551 0.1426151 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= 251 251 251 251 252 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17020 NPrTT= 83125 LenC2= 14895 LenP2D= 45375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.79D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 252 252 252 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -760.019272820409 -760.186339573078 -0.167066752670 -760.547059374444 -0.360719801365 -760.545536334635 0.001523039808 -760.549210534945 -0.003674200310 -760.549458001649 -0.000247466704 -760.549481150490 -0.000023148841 -760.549429832101 0.000051318388 -760.549433063717 -0.000003231616 -760.549432682711 0.000000381006 -760.549433388376 -0.000000705665 -760.549433393259 -0.000000004884 -760.549433393757 -0.000000000498 -760.549433393801 -0.000000000044 -760.549433393836 -0.000000000035 -760.549433394 15 7.566999643295e+02 -4.773668024737e+03 1.751491278092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224578 IEndB= 224578 NGot= 402653184 MDV= 402513107 LenX= 402513107 LenY= 402445066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49647021e-01 -1.10282805e-01 2.67538748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003575374 -0.003151902 0.010656872 -0.004697908 0.008163560 0.001428916 -0.000481058 0.002832113 0.002861227 -0.002839715 -0.001270098 -0.004812710 -0.001610869 0.002755841 -0.003019224 0.006450726 0.001334378 0.002441209 -0.013027062 0.008880315 0.007873499 -0.001043380 -0.004047290 0.003216808 0.004997088 -0.001442458 -0.001325399 0.009999228 -0.001441806 0.000881622 0.013659059 -0.009086078 -0.011513268 0.004571632 0.000461594 -0.003259752 -0.001089407 0.003696118 0.003691849 -0.004375948 -0.003898444 -0.001307304 0.002476371 0.001315394 -0.005182683 -0.000194242 0.000848639 -0.000561064 -0.000978167 0.000128350 -0.000123410 -0.004588866 0.002111252 -0.003059419 -0.003713399 0.000441525 -0.004600106 -0.000320475 -0.011528219 0.002041867 0.000599462 0.001535411 0.001354621 -0.001140811 -0.001842602 -0.001515367 0.004629670 0.002566212 -0.002608330 0.003210929 -0.002385860 0.001993453 -0.001790798 0.003558154 0.001584558 0.002743572 0.000970296 0.003693349 -0.001242427 0.000932122 -0.000640503 0.001582523 -0.000347185 0.000450025 -0.003794538 0.000397813 -0.003814515 -0.000685775 0.001120582 0.001674976 -0.001189588 0.001316595 0.001384580 -0.000469419 -0.002329722 0.000142289 -0.000662310 -0.000723274 -0.000270889 0.000338356 -0.000923564 -0.000529568 0.001231417 -0.000661346 -0.000156245 -0.004543615 -0.002639142 -0.006307008 0.001147697 0.001332233 0.000974894 -0.001589932 0.000701319 0.002946616 -0.000574672 -0.000988196 0.001767998 0.000449053 -0.003324673 -0.000722423 0.001322097 -0.000220864 -0.001927122 -0.000918073 0.001143082 0.002284561 -0.000562552 0.002202419 0.000721368 -0.000216457 -0.002719070 -0.000207738 -0.000165808 -0.000332286 0.001539085 0.001081467 -0.000738837 -0.000524726 0.000966847 -0.001254338 0.000121069 0.000559321 0.001068892 0.000763443 0.005593768 0.001269444 -0.003901024 0.000121434 0.003530460 0.006051484 -0.005898100 0.002101176 -0.003696691 -0.004183984 0.000551017 -0.006000987 -0.000488089 -0.006618893 0.002394412 -0.002229644 0.004649842 0.004650824 0.013659059 0.003646755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.556042356743 -760.556048357220 -0.000006000477 -760.556048304160 0.000000053060 -760.556048384043 -0.000000079882 -760.556048384607 -0.000000000565 -760.556048384803 -0.000000000196 -760.556048384827 -0.000000000024 -760.556048385 7 7.561965292224e+02 -4.754885043364e+03 1.742386609671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224578 IEndB= 224578 NGot= 402653184 MDV= 402513107 LenX= 402513107 LenY= 402445066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.973789 -9.919235 -9.907751 -9.904815 -9.893226 -9.892000 -9.890327 -9.886228 -9.883930 -9.882479 -9.881710 -9.880510 -9.879384 -9.878709 -9.877059 -9.875193 -9.874296 -9.873415 -9.872753 -0.825407 -0.741833 -0.716549 -0.711541 -0.684514 -0.676465 -0.661846 -0.651353 -0.630017 -0.606898 -0.566069 -0.562977 -0.534828 -0.531952 -0.514771 -0.504740 -0.502574 -0.485561 -0.453295 -0.436843 -0.417986 -0.415363 -0.403827 -0.399089 -0.393343 -0.381325 -0.376457 -0.370032 -0.364517 -0.360501 -0.353681 -0.352660 -0.342682 -0.338632 -0.334196 -0.327181 -0.324715 -0.321768 -0.317648 -0.311324 -0.303336 -0.290077 -0.287877 -0.283281 -0.278253 -0.277463 -0.274234 -0.272291 -0.266830 -0.265637 -0.264500 -0.261246 -0.259101 -0.256528 -0.205306 -0.147369 -0.011612 0.081185 0.082449 0.087645 0.092477 0.093909 0.102021 0.106798 0.110376 0.115559 0.121616 0.123402 0.127701 0.129174 0.132672 0.135060 0.135330 0.142497 0.150886 0.152059 0.155117 0.155541 0.161063 0.165834 0.166369 0.173301 0.176202 0.177377 0.184869 0.185227 0.188328 0.188931 0.190471 0.194522 0.196670 0.197309 0.202645 0.209041 0.213172 0.216870 0.221356 0.223410 0.226456 0.232497 0.235316 0.237964 0.240140 0.246830 0.250554 0.259985 0.265844 0.268927 0.274856 0.277282 0.282892 0.283194 0.286432 0.289609 0.295033 0.302053 0.305812 0.314599 0.317648 0.324708 0.327708 0.335386 0.338890 0.340231 0.346671 0.348187 0.356317 0.360890 0.365809 0.375914 0.380528 0.387816 0.392036 0.399526 0.410926 0.414988 0.425396 0.429800 0.436036 0.440525 0.452291 0.455400 0.457219 0.464584 0.492541 0.494566 0.503359 0.507596 0.512041 0.514635 0.526903 0.527787 0.532032 0.535900 0.551406 0.556065 0.567781 0.585803 0.612261 0.640407 0.661398 0.671415 0.698560 0.713398 0.746412 0.752920 0.835817 0.854654 0.861004 0.867961 0.877012 0.897475 0.906911 0.920511 0.932755 0.945562 0.954081 0.970793 0.985328 0.996015 0.999710 1.003517 1.007080 1.016074 1.020678 1.024603 1.031705 1.042440 1.069787 1.072158 1.084139 1.089223 1.089768 1.093932 1.104579 1.113019 1.130798 1.142780 1.148740 1.160240 1.165038 1.165447 1.174501 1.184322 1.186352 1.207091 1.215359 1.229864 1.232303 1.239106 1.258534 1.302632 1.323333 1.349340 1.370878 1.380040 1.398072 1.445634 1.502687 1.531946 1.543422 1.598405 22.421405 22.498953 22.510933 22.560491 22.572608 22.596465 22.610043 22.633977 22.637272 22.653348 22.668828 22.673931 22.676792 22.687696 22.695116 22.703240 22.707692 22.742298 31.579081 22.049027 15.958890 15.958075 15.958332 15.958078 15.956658 15.958434 15.955249 15.957354 15.957596 15.958951 15.958938 15.957491 15.958326 15.958285 15.957903 15.957763 15.957764 15.957859 1.678872 1.390404 1.328877 1.339727 1.366589 1.400115 1.509725 1.460071 1.413296 1.464410 1.446792 1.437941 1.364588 1.408115 1.365234 1.206837 1.183960 1.356427 1.149592 0.998307 0.966772 0.933331 1.006736 0.983873 1.029489 1.021158 1.019764 0.974642 1.052653 1.044175 1.095732 1.187256 1.149141 1.140564 1.210317 1.205989 1.153577 1.137284 1.173299 1.152453 1.195943 1.214249 1.200767 1.130373 1.238691 1.143021 1.166963 1.180049 1.079439 1.200500 1.385431 1.134385 1.283066 1.429723 1.168956 1.747650 1.367471 1.010832 1.064102 0.992488 1.135943 0.964660 1.057717 1.097191 1.020846 1.081336 1.053664 1.130653 1.466009 1.083369 1.177805 1.062394 1.162715 1.118563 1.154349 1.006612 1.013061 1.156703 1.046303 1.221916 1.200882 1.250368 1.256561 1.144533 0.976028 0.832704 1.093106 1.220178 1.323894 1.209359 1.106434 1.284304 1.237551 1.294754 1.252910 1.405173 1.334688 1.150163 1.248586 1.473184 1.408873 1.365719 1.410478 1.521507 1.292856 1.482958 1.378109 1.431047 1.416002 1.521006 1.312386 1.307315 1.509814 1.431920 1.297060 1.535035 1.368686 1.278201 1.315014 1.366882 1.326265 1.585378 1.694807 1.533334 1.535774 1.556201 1.442725 1.520106 1.417422 1.738533 1.796804 1.981825 1.895825 1.887254 1.769940 1.990784 2.173121 2.157942 2.040433 2.263484 2.165860 2.403221 2.145415 1.908884 2.521286 2.408476 2.045702 2.354040 2.132056 1.950300 1.943324 2.000366 1.760313 1.891490 2.138317 2.107425 1.812920 2.012522 1.909520 1.983616 2.703463 1.777428 1.860690 1.780158 1.806341 2.124392 2.530772 2.957294 2.743701 2.699926 2.808690 2.895821 3.023149 2.938036 3.018434 2.981329 2.970003 2.967814 2.990658 2.891221 2.962177 3.080290 2.973580 2.792321 2.853145 2.808122 2.736384 2.781632 2.803804 2.788278 2.652163 2.576542 2.592092 2.624315 2.714273 2.667591 2.707653 2.670245 2.677267 2.731606 2.646344 2.682933 2.629199 2.581893 2.615871 2.696361 2.662446 2.720991 2.594401 2.639147 2.745254 2.729823 2.751344 2.740380 2.821863 2.802971 2.853070 2.872914 3.046951 3.034623 2.934461 3.699628 57.407758 57.414972 57.416319 57.406008 57.409668 57.412675 57.407249 57.405833 57.404952 57.388213 57.387920 57.389952 57.383081 57.381132 57.383978 57.375170 57.375087 57.388444 80.071791 7.561965292224D+02 PT5952.700S 2018-02-21T20:27:35.000+01:00 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 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15946 0.83078 0.82806 0.81700 1.04654 0.91557 1.02820 0.25473 0.06843 0.19492 1.17436 0.81404 0.73173 0.58327 0.81020 0.92028 0.86313 0.00512 0.13599 0.00977 1.17425 0.81422 0.72170 0.62755 0.86403 0.91580 0.89447 0.05015 0.21207 0.16765 1.17434 0.81412 0.72906 0.65078 0.93584 0.85716 0.83247 0.18981 0.06183 0.12018 1.17434 0.81414 0.72824 0.66160 0.89365 0.79833 0.93398 0.12696 0.07306 0.17650 1.17428 0.81424 0.72163 0.63105 0.88955 0.90156 0.87264 0.14792 0.17336 0.10270 1.17442 0.81397 0.75349 0.50696 0.94142 0.78859 0.87517 0.11789 0.19298 0.10936 1.17429 0.81416 0.72381 0.62756 0.88761 0.87020 0.90422 0.14899 0.09711 0.18006 1.17430 0.81413 0.72430 0.62666 0.86402 0.91201 0.88330 0.06151 0.21760 0.14724 1.17425 0.81425 0.72580 0.63389 0.89136 0.90239 0.88697 0.13169 0.17687 0.10420 1.17441 0.81414 0.75026 0.51202 0.90153 0.79781 0.90670 -0.00298 0.22199 0.12299 1.17428 0.81421 0.72483 0.60463 0.87511 0.87865 0.91028 0.10546 0.07927 0.17277 1.17428 0.81421 0.72470 0.60583 0.86741 0.92428 0.87247 0.05773 0.18648 0.11315 1.17429 0.81422 0.72509 0.60678 0.88166 0.87748 0.90156 0.11772 0.10072 0.15348 1.17429 0.81421 0.72517 0.60670 0.87373 0.91117 0.87562 0.07011 0.19295 0.11310 1.17429 0.81427 0.72500 0.59873 0.88370 0.87258 0.90358 0.13911 0.07857 0.17038 1.17429 0.81427 0.72505 0.59862 0.86549 0.91474 0.87954 0.05272 0.19661 0.13822 1.17423 0.81434 0.72662 0.67230 0.92137 0.87871 0.91858 0.23143 0.14366 0.22821 1.17423 0.81433 0.72663 0.67213 0.87822 0.91963 0.92067 0.14177 0.23267 0.22988 0.50929 0.29055 0.51769 0.27459 0.51619 0.26232 0.51459 0.29038 0.51782 0.28912 0.51239 0.26621 0.51755 0.29246 0.51470 0.28035 0.51575 0.27813 0.51677 0.23765 0.51463 0.28905 0.51571 0.28906 0.51478 0.29155 0.51557 0.29122 0.51305 0.27644 0.51060 0.27880 0.52073 0.27206 0.51040 0.27366 0.51547 0.30315 0.51062 0.27564 0.51564 0.29997 0.51502 0.29528 0.51535 0.30130 0.51508 0.29483 0.51536 0.30166 0.51513 0.28911 0.51478 0.28676 0.51518 0.28911 0.51482 0.28749 0.51524 0.27182 0.51531 0.27240 0.51584 0.26683 0.51589 0.26717 0.51532 0.27234 0.51528 0.27188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.143685 -0.047895 -0.441896 -0.365583 -0.380809 -0.428926 -0.274257 -0.428012 -0.425076 -0.441671 -0.198872 -0.339487 -0.340527 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15935 0.83093 0.82005 0.78915 1.05476 0.92445 1.03930 0.26448 0.06563 0.19665 1.17437 0.81405 0.73244 0.58231 0.81075 0.92713 0.85377 0.01197 0.14372 0.00856 1.17428 0.81422 0.72170 0.63292 0.85932 0.91246 0.88930 0.05515 0.20856 0.16599 1.17434 0.81414 0.72951 0.65177 0.93551 0.85397 0.83736 0.18450 0.06268 0.12746 1.17434 0.81417 0.72856 0.66070 0.88930 0.80229 0.93417 0.11977 0.08087 0.17472 1.17430 0.81425 0.72182 0.63674 0.88740 0.89768 0.86732 0.15182 0.16608 0.10231 1.17446 0.81400 0.75385 0.52261 0.92787 0.78789 0.86644 0.11620 0.18680 0.10838 1.17431 0.81417 0.72421 0.62673 0.88154 0.86821 0.90282 0.14575 0.09993 0.17127 1.17432 0.81414 0.72420 0.62978 0.86223 0.90958 0.87849 0.06306 0.20155 0.14596 1.17428 0.81426 0.72515 0.64386 0.88190 0.90008 0.88630 0.12948 0.17303 0.11278 1.17446 0.81417 0.75037 0.53002 0.88729 0.79666 0.89497 0.00032 0.21719 0.12884 1.17430 0.81422 0.72440 0.61168 0.87090 0.87693 0.90797 0.10047 0.08749 0.16575 1.17430 0.81422 0.72415 0.61346 0.86235 0.92409 0.86986 0.06052 0.17916 0.11420 1.17432 0.81423 0.72461 0.61376 0.87575 0.87355 0.90004 0.10947 0.10785 0.15255 1.17432 0.81422 0.72459 0.61461 0.86733 0.91042 0.87141 0.07388 0.18963 0.11090 1.17431 0.81428 0.72464 0.60635 0.87709 0.86902 0.90223 0.13222 0.08853 0.16798 1.17431 0.81428 0.72466 0.60632 0.85862 0.91477 0.87487 0.05533 0.19626 0.13644 1.17427 0.81436 0.72509 0.68387 0.91478 0.87235 0.91103 0.22771 0.14843 0.22406 1.17427 0.81436 0.72511 0.68377 0.86859 0.91432 0.91503 0.14057 0.23233 0.22833 0.51618 0.27697 0.51628 0.27914 0.51502 0.27116 0.51719 0.28418 0.51489 0.29514 0.51454 0.26859 0.51479 0.29541 0.51376 0.28425 0.51465 0.28120 0.51372 0.25351 0.51288 0.29496 0.51512 0.29241 0.51294 0.29735 0.51435 0.29739 0.51247 0.27622 0.51022 0.27946 0.51586 0.28403 0.51145 0.27762 0.51333 0.31273 0.51168 0.28212 0.51359 0.30656 0.51341 0.30151 0.51349 0.30704 0.51336 0.30100 0.51357 0.30717 0.51418 0.29217 0.51397 0.29028 0.51423 0.29230 0.51407 0.29068 0.51096 0.27960 0.51100 0.28029 0.51142 0.27426 0.51147 0.27463 0.51098 0.28043 0.51100 0.27953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.144749 -0.059079 -0.433907 -0.371232 -0.378887 -0.419711 -0.258507 -0.408958 -0.403308 -0.441109 -0.194297 -0.334106 -0.336297 -0.346126 -0.351303 -0.356659 -0.355863 -0.695940 -0.696674 0.206854 0.204575 0.213825 0.198631 0.189972 0.216863 0.189802 0.201994 0.204148 0.232771 0.192154 0.192475 0.189712 0.188258 0.211311 0.210323 0.200112 0.210932 0.173944 0.206192 0.179842 0.185084 0.179477 0.185647 0.179264 0.193656 0.195748 0.193470 0.195243 0.209440 0.208714 0.214314 0.213899 0.208593 0.209472 0.00000 4.30642327e-01 -1.08902772e-01 2.38554790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0946 -0.2768 0.6063 1.2816 -119.8143 -122.5029 -120.8271 -1.3863 -0.5304 1.3464 1.2338 -1.4548 0.2210 -1.3863 -0.5304 1.3464 71.4495 -25.3801 -17.7641 19.0443 -7.4209 -5.7089 12.7560 -4.3469 -3.2765 1.7450 -6221.7838 -4196.2335 -1222.3610 316.9889 -221.2229 425.8701 -150.0013 -195.5786 -142.7726 -1724.8917 -1230.1991 -882.3513 -44.5533 -80.2823 115.6294 0 -760.5560484 6.175E-9 5.848E-6 0.9172874,-1.0815824,0.164295,-1.030647,-0.3943765,1.0010392 C01 [X(C18H35N1)] 0.4306423 -0.1089028 0.2385548 @ -0.000003074 -0.000003131 0.000004027 -0.000001036 -0.000006640 -0.000010754 -0.000009832 0.000007245 0.000016848 -0.000002824 -0.000002209 -0.000003312 -0.000002646 -0.000000374 0.000013855 0.000013795 -0.000007902 0.000000513 0.000005671 0.000009982 0.000019108 -0.000006256 -0.000007974 0.000001443 -0.000001752 -0.000002189 -0.000008525 -0.000007558 -0.000011182 0.000004165 0.000013850 -0.000000647 -0.000001276 0.000001107 0.000009249 0.000004751 -0.000002335 -0.000003774 -0.000006369 0.000001397 -0.000005688 0.000003327 0.000000960 0.000001972 -0.000006124 0.000006380 -0.000001601 0.000004823 0.000006321 0.000003494 -0.000009632 -0.000002834 0.000012316 0.000000826 -0.000011278 0.000002307 -0.000014686 -0.000002344 0.000001197 0.000008968 -0.000001262 -0.000009564 0.000003857 -0.000003203 -0.000002213 0.000002974 -0.000003268 -0.000002309 0.000003442 -0.000002582 -0.000006551 0.000005761 0.000000234 -0.000002014 -0.000002574 -0.000000034 -0.000005852 -0.000007823 -0.000000333 0.000001540 0.000007964 -0.000003453 0.000002200 0.000006700 0.000003282 0.000003520 -0.000003935 -0.000003083 -0.000001088 0.000006367 -0.000000796 -0.000001602 0.000006743 -0.000007880 -0.000003418 -0.000005659 -0.000000395 -0.000006030 -0.000007257 0.000004430 0.000003414 0.000004367 0.000005974 0.000005555 0.000000494 -0.000000393 0.000001950 0.000003161 -0.000003326 0.000000116 0.000003965 0.000000504 -0.000005388 -0.000002208 0.000001520 -0.000000209 -0.000001273 -0.000001135 0.000003676 -0.000004152 -0.000000996 0.000000504 0.000009136 -0.000000579 -0.000000925 0.000004140 0.000000128 -0.000002405 -0.000010146 -0.000001456 0.000003737 -0.000010736 0.000001553 -0.000000213 -0.000000602 0.000000707 0.000004338 0.000002816 0.000001835 0.000006244 -0.000007943 0.000002357 0.000001719 -0.000005893 0.000001541 0.000001923 0.000008303 0.000001008 -0.000002451 0.000003226 0.000005840 0.000004999 0.000002416 0.000002086 0.000005224 -0.000009244 0.000002682 0.000006469 -0.000014985 0.000002784 0.000000654 -0.000013379 230.19929999999988 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,6,8,9,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:10.3,14.3/rA:54NCCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4;s5;s6;s7s10;s8;s9;s12;s13;s14;s15;s16;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000258789 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H35N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,6,8,9,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:10.3,14.3/rA:54NCCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4;s5;s6;s7s10;s8;s9;s12;s13;s14;s15;s16;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1836.inp" -scrdir="/scratch/" chk=000258789-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258789 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000282 0.000069 0.083143 0.023535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.210051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.7458422266 260 596 260 75 75 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 54 54 54 1.00e+00 60 F C18H35N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,6,8,9,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:10.3,14.3/rA:54NCCCCCC3CCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4;s5;s6;s7s10;s8;s9;s12;s13;s14;s15;s16;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046684 0.1961551 0.1426151 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= 17020 NPrTT= 83125 LenC2= 14895 LenP2D= 45375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.79D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -760.048473258270 -760.208255967299 -0.159782709029 -760.552972990233 -0.344717022934 -760.550133109470 0.002839880763 -760.555406592235 -0.005273482765 -760.555642014318 -0.000235422082 -760.555663362254 -0.000021347936 -760.556042886914 -0.000379524661 -760.556045958460 -0.000003071546 -760.556045609545 0.000000348915 -760.556046299991 -0.000000690447 -760.556046304832 -0.000000004841 -760.556046305009 -0.000000000176 -760.556046305143 -0.000000000135 -760.556046305172 -0.000000000028 -760.556046305 15 7.561964363756e+02 -4.754884919793e+03 1.742386594886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 225022 IEndB= 225022 NGot= 402653184 MDV= 402512663 LenX= 402512663 LenY= 402444622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.06D+02 6.89D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 4.17D+01 2.71D+00. 162 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.15D-02 2.79D-02. 160 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D-05 1.94D-04. 56 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.57D-10 1.48D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.65D-14 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 705 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.452 0.627 190.952 -5.144 -5.818 179.173 329.241 9.843 297.051 -21.826 -12.258 301.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7454.800S 2018-02-21T20:58:53.000+01:00 -13.97379 -9.91922 -9.90775 -9.90482 -9.89323 -9.89200 -9.89033 -9.88622 -9.88393 -9.88247 -9.88171 -9.88052 -9.87939 -9.87871 -9.87707 -9.87519 -9.87430 -9.87342 -9.87276 -0.82541 -0.74183 -0.71655 -0.71154 -0.68452 -0.67646 -0.66184 -0.65135 -0.63002 -0.60690 -0.56607 -0.56298 -0.53483 -0.53195 -0.51477 -0.50474 -0.50258 -0.48556 -0.45330 -0.43683 -0.41798 -0.41537 -0.40383 -0.39909 -0.39334 -0.38133 -0.37646 -0.37003 -0.36452 -0.36050 -0.35368 -0.35266 -0.34268 -0.33863 -0.33420 -0.32718 -0.32471 -0.32177 -0.31765 -0.31132 -0.30334 -0.29007 -0.28788 -0.28328 -0.27825 -0.27746 -0.27423 -0.27229 -0.26683 -0.26564 -0.26450 -0.26125 -0.25910 -0.25653 -0.20530 -0.14737 -0.01160 0.08120 0.08245 0.08764 0.09248 0.09390 0.10202 0.10680 0.11037 0.11556 0.12161 0.12340 0.12770 0.12917 0.13267 0.13506 0.13533 0.14249 0.15089 0.15206 0.15512 0.15554 0.16106 0.16584 0.16637 0.17330 0.17620 0.17738 0.18487 0.18523 0.18833 0.18893 0.19047 0.19452 0.19667 0.19731 0.20264 0.20904 0.21317 0.21687 0.22136 0.22340 0.22645 0.23250 0.23531 0.23796 0.24014 0.24683 0.25055 0.25999 0.26586 0.26892 0.27486 0.27727 0.28289 0.28319 0.28643 0.28962 0.29503 0.30205 0.30580 0.31460 0.31765 0.32470 0.32770 0.33538 0.33889 0.34024 0.34667 0.34819 0.35631 0.36089 0.36582 0.37591 0.38054 0.38782 0.39203 0.39954 0.41092 0.41499 0.42539 0.42980 0.43603 0.44052 0.45227 0.45540 0.45721 0.46458 0.49254 0.49457 0.50336 0.50760 0.51204 0.51463 0.52689 0.52779 0.53204 0.53589 0.55139 0.55606 0.56778 0.58580 0.61225 0.64041 0.66140 0.67141 0.69855 0.71339 0.74641 0.75292 0.83581 0.85465 0.86101 0.86794 0.87700 0.89746 0.90691 0.92051 0.93276 0.94557 0.95408 0.97079 0.98533 0.99602 0.99971 1.00352 1.00708 1.01608 1.02068 1.02459 1.03171 1.04244 1.06978 1.07216 1.08414 1.08922 1.08977 1.09394 1.10458 1.11303 1.13080 1.14278 1.14874 1.16024 1.16504 1.16546 1.17451 1.18433 1.18636 1.20709 1.21536 1.22986 1.23231 1.23911 1.25854 1.30263 1.32333 1.34934 1.37087 1.38004 1.39807 1.44563 1.50270 1.53195 1.54343 1.59841 22.42141 22.49895 22.51093 22.56049 22.57261 22.59646 22.61004 22.63398 22.63727 22.65335 22.66882 22.67393 22.67679 22.68769 22.69511 22.70324 22.70769 22.74230 31.57908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.144650 -0.059165 -0.434061 -0.371341 -0.378992 -0.419622 -0.258516 -0.408843 -0.403361 -0.441103 -0.194176 -0.333992 -0.336365 -0.346187 -0.351350 -0.356557 -0.355984 -0.696023 -0.696669 0.206859 0.204581 0.213863 0.198630 0.190014 0.216903 0.189820 0.201985 0.204138 0.232791 0.192121 0.192473 0.189748 0.188269 0.211296 0.210311 0.200062 0.210895 0.173895 0.206198 0.179880 0.185103 0.179481 0.185677 0.179286 0.193636 0.195724 0.193513 0.195293 0.209458 0.208736 0.214328 0.213912 0.208598 0.209477 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 N C C C C C C C C C C C C C C C C C C -0.144650 0.147694 -0.015617 0.017303 0.027731 -0.013499 -0.025724 -0.024248 -0.025344 -0.019496 0.005886 0.050797 0.049712 0.018397 0.013614 0.032803 0.032822 -0.063500 -0.064682 0.00000 -4.54694276e-01 6.20824204e-02 -2.08857051e-01 2.32452407e+02 6.26717662e-01 1.90952270e+02 -5.14397493e+00 -5.81823920e+00 1.79173212e+02 -10.3563 -9.1206 -0.0008 -0.0007 0.0006 5.2087 12.0786 23.6883 29.8035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.2426 23.6399 28.7191 36.6693 45.6531 51.8370 65.5108 73.9419 97.0100 105.3979 118.9828 126.1917 131.4788 142.1927 183.2484 200.2478 224.8627 235.6745 238.1144 255.7322 265.2237 299.8201 328.3556 336.0155 365.7828 385.8729 396.6401 412.9471 448.1691 467.2225 517.2675 539.9656 593.1639 641.0088 722.8051 725.3668 725.5413 739.6562 751.4021 773.6737 803.3000 824.3423 846.8851 857.3793 868.2266 880.0644 889.3434 890.0477 894.4035 931.7140 942.3239 950.3380 971.2827 985.6696 996.3052 1016.6892 1024.4714 1027.3050 1047.2434 1064.2793 1068.7575 1078.3146 1079.7641 1080.5476 1082.3960 1090.8446 1105.1282 1113.6177 1120.3657 1125.6421 1159.3826 1174.1332 1190.8086 1199.9621 1205.3781 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2.7950 2.5429 2.9060 2.6059 2.8813 2.5387 2.0222 1.3140 1.0727 1.2463 1.4106 1.1737 1.5190 1.9651 1.3223 1.6866 2.3699 2.1100 1.5949 1.8726 1.7412 1.7122 1.7707 1.6514 1.8340 1.5414 1.2335 1.6007 2.4817 3.1041 2.9422 2.1036 1.9484 2.0500 2.2609 2.3110 2.3329 1.6117 2.1926 2.1570 1.8714 2.1814 1.2490 2.2129 2.1093 1.3994 1.5292 1.4914 1.2623 1.3032 1.3849 1.2953 1.2672 1.2815 1.2094 1.1143 1.0983 1.1492 1.1538 1.1247 1.3297 1.3600 1.3133 1.4196 1.5638 1.3881 1.5216 1.5773 1.6150 1.4973 1.5112 1.3459 1.3750 1.5461 1.2181 1.2173 1.0856 1.0879 1.0748 1.0736 1.0667 1.0857 1.0756 1.0859 1.0736 1.0888 1.0758 1.0435 1.0427 1.0762 1.0724 1.0860 1.0903 7.0239 1.0709 1.0702 1.0594 1.0777 1.0614 1.0646 1.0636 1.0621 1.0603 1.0591 1.0602 1.0587 1.0374 1.0372 1.0630 1.0610 1.0958 1.0957 1.0952 1.0946 1.0927 1.0942 1.0992 1.0994 1.0931 1.0997 1.1032 1.1028 1.1018 1.1005 1.1006 1.0993 1.0994 1.0842 1.0982 0.0000 0.0012 0.0016 0.0026 0.0022 0.0026 0.0075 0.0098 0.0154 0.0170 0.0167 0.0273 0.0199 0.0287 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0.0243 0.0015 0.0480 0.1229 0.0158 0.0190 0.1297 0.0821 0.1027 0.0873 0.0081 0.3175 0.0573 0.1389 1.2577 1.0493 0.7267 0.0038 0.0023 0.1673 0.4584 0.2963 0.0960 0.4527 0.5020 0.3041 3.7313 1.6840 2.3569 3.6645 2.3460 3.2543 14.6098 16.4983 1.3730 14.7959 24.2181 2.0114 0.4029 1.4471 4.8180 3.7127 1.2640 9.9159 0.2398 4.4889 8.7328 2.1964 3.8527 1.9365 5.9058 4.9608 2.7091 1.2758 3.3414 12.6819 1.9173 2.6064 27.1370 2.9029 14.5089 1.8633 1.4158 1.2826 3.3607 16.1473 23.6501 1.8111 10.7533 4.0110 28.6364 12.0031 2.8937 2.2886 3.0456 5.6835 17.6773 6.7331 2.5331 1.4652 0.8627 2.8284 0.7785 2.9702 6.2254 5.3781 0.8279 1.2304 2.2792 2.7202 6.6317 2.7255 1.9744 0.6098 1.2276 0.5965 1.6509 1.4319 7.4753 7.9402 2.9905 13.5283 12.2685 4.7866 5.0859 1.8414 2.3734 0.3887 7.6033 2.5047 8.7372 0.5429 2.8956 10.8656 10.4734 10.3288 5.8159 2.5629 19.2005 25.7266 5.6826 27.4046 165.0445 6.9339 15.2622 2.5560 48.0033 9.5750 3.4626 20.5458 9.2608 163.6404 119.6810 22.0630 42.7496 36.2726 34.1142 7.6672 4.4107 7.0762 9.2171 53.6881 15.5572 16.2133 0.9462 19.9644 57.5774 3.0569 198.5694 93.2328 93.2520 91.7365 38.0269 72.1973 11.6925 39.0387 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.04 -0.01 0.07 0.00 0.01 0.06 0.07 0.02 0.05 -0.07 -0.03 0.00 -0.04 0.01 0.08 0.09 0.03 0.05 -0.01 0.00 0.01 -0.03 -0.07 -0.03 -0.08 -0.01 0.05 0.08 0.01 0.04 0.02 0.00 -0.03 0.02 0.05 0.00 -0.07 -0.02 -0.07 0.07 -0.01 -0.02 -0.11 -0.03 -0.10 0.13 0.10 0.00 -0.09 -0.04 -0.14 0.18 0.05 -0.02 -0.13 -0.06 0.12 -0.01 0.02 0.09 0.09 0.04 0.02 0.09 0.00 0.09 -0.09 0.01 0.06 -0.11 -0.08 -0.01 -0.02 0.02 -0.02 -0.04 0.02 0.12 0.08 0.05 0.08 0.14 0.04 0.04 -0.05 -0.01 0.06 -0.08 -0.11 -0.04 0.02 -0.14 -0.07 -0.10 0.03 -0.03 -0.12 -0.04 0.06 0.08 0.02 0.02 0.10 0.00 0.02 0.01 -0.01 -0.07 0.08 0.10 0.02 -0.04 0.12 0.03 -0.05 -0.05 0.00 -0.03 0.02 -0.12 0.13 -0.08 -0.03 0.02 -0.06 -0.02 -0.14 -0.06 -0.06 -0.12 0.00 -0.06 0.07 0.17 -0.14 0.18 0.15 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