Gaussian 09 GINC-KIMIK2068 CBGUSER 000282001 EM64L-G09RevD.01 25-Apr-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 312.2335999999998 0 1 AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14434.inp" -scrdir="/scratch/" chk=000282001.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 000282001 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 25 25 11 12 7 20 21 52 5 6 9 12 7 11 26 8 10 27 13 16 14 18 19 15 28 29 13 30 31 17 32 33 34 35 36 15 37 38 39 40 41 42 43 20 21 44 45 46 47 48 49 22 23 24 50 24 51 25 53 54 55 1.4506 1.4449 1.4884 1.3649 1.3704 0.9895 1.5762 1.5497 1.5472 1.5506 1.535 1.5584 1.1165 1.5629 1.5427 1.1207 1.5364 1.5317 1.5481 1.5457 1.5426 1.5316 1.1084 1.1073 1.5286 1.1085 1.1076 1.5001 1.1107 1.1021 1.0996 1.1058 1.1147 1.5319 1.106 1.1055 1.1068 1.1082 1.0977 1.0985 1.0939 1.4067 1.4068 1.0952 1.096 1.0943 1.0943 1.0954 1.095 1.4059 1.4021 1.3978 1.0844 1.406 1.0818 1.4939 1.0997 1.0981 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 11 7 21 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 10 2 2 2 5 5 13 6 6 6 14 14 18 4 4 4 15 15 28 6 6 6 13 13 30 1 1 1 5 5 17 1 1 1 4 4 33 7 7 7 10 10 35 8 8 8 15 15 37 9 9 9 14 14 39 7 7 7 41 41 42 11 11 20 8 8 8 44 44 45 8 8 8 47 47 48 2 2 17 3 3 17 20 20 24 21 21 24 22 22 23 24 24 24 53 53 54 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 12 20 52 6 9 12 9 12 12 7 11 26 11 26 26 8 10 27 10 27 27 5 13 16 13 16 16 14 18 19 18 19 19 15 28 29 28 29 29 13 30 31 30 31 31 5 17 32 17 32 32 4 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 20 21 21 44 45 46 45 46 46 47 48 49 48 49 49 17 22 22 17 23 23 24 50 50 24 51 51 23 25 25 53 54 55 54 55 55 107.9095 116.8906 112.1778 112.0171 108.5894 102.5051 110.8688 112.6157 109.8938 115.8287 105.5016 108.1367 112.7125 106.4036 107.9798 113.5981 107.5195 108.0986 112.0527 107.5934 107.7684 110.9738 100.2687 106.3237 115.9114 111.3079 111.1444 110.3009 110.0572 110.875 108.8957 109.9471 106.6814 112.7681 109.2327 109.4543 109.6843 109.2411 106.2504 111.0183 110.7891 109.906 109.1398 110.3388 105.508 105.1021 108.8424 102.8867 114.2201 113.3572 111.4836 105.3435 108.3432 104.0134 112.9122 114.915 110.5759 113.8209 110.3326 107.5136 109.8492 109.5097 105.4496 112.178 109.4907 109.772 109.682 109.7497 105.7664 111.8026 109.5735 109.978 109.7506 109.9035 105.6477 110.8463 111.908 112.0704 106.373 107.9493 107.422 121.6182 122.128 115.9806 111.1172 112.1278 111.3239 107.3439 107.3925 107.2937 111.7143 111.1508 112.1426 107.1695 107.9853 106.3918 121.5551 115.5028 122.9397 116.2051 120.9952 122.7785 118.8448 119.2871 121.8668 119.0017 120.7758 120.2213 120.2578 120.4028 119.3312 111.1797 112.852 111.1301 107.1514 107.1421 107.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 12 12 12 11 11 11 20 20 20 7 7 52 52 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 10 10 10 27 27 27 4 4 4 8 8 8 27 27 27 2 2 2 5 5 5 16 16 16 2 2 2 5 5 5 13 13 13 6 6 6 18 18 18 19 19 19 6 6 6 14 14 14 19 19 19 6 6 6 14 14 14 18 18 18 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 5 5 32 32 8 8 8 37 37 37 38 38 38 11 11 21 21 11 11 20 20 2 2 17 17 3 3 17 17 20 20 50 50 21 21 51 51 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 11 11 11 12 12 12 7 7 7 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 5 17 32 4 33 34 5 13 16 17 22 17 23 7 11 26 7 11 26 7 11 26 8 10 27 8 10 27 8 10 27 15 28 29 15 28 29 15 28 29 1 33 34 1 33 34 1 33 34 2 13 16 2 13 16 2 13 16 1 17 32 1 17 32 1 17 32 14 18 19 14 18 19 14 18 19 13 30 31 13 30 31 13 30 31 10 35 36 10 35 36 10 35 36 41 42 43 41 42 43 41 42 43 15 37 38 15 37 38 15 37 38 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 14 39 40 14 39 40 14 39 40 7 35 36 7 35 36 7 35 36 20 21 20 21 20 21 9 39 40 9 39 40 9 39 40 2 22 2 22 3 23 3 23 24 50 24 50 24 51 24 51 23 25 23 25 22 25 22 25 53 54 55 53 54 55 -32.202 90.5545 -151.0832 38.9392 -82.1449 160.1858 50.699 173.7273 -70.4844 -20.2756 159.1826 -175.8216 5.8052 4.7836 130.1921 -114.4715 127.563 -107.0285 8.3079 -116.1846 9.2239 124.5603 172.9433 48.3635 -67.7303 51.4657 -73.1141 170.7921 -72.1294 163.2908 47.197 -175.6244 62.1455 -53.8024 -52.1538 -174.3839 69.6682 72.9895 -49.2406 -165.1885 -28.4348 89.6168 -142.2832 -148.9902 -30.9386 97.1614 86.8749 -155.0734 -26.9735 72.2185 -41.265 -169.5775 -49.4153 -162.8988 68.7886 -167.5827 78.9338 -49.3788 12.783 -106.4393 124.3853 140.1002 20.8779 -108.2975 -102.6612 138.1165 8.9411 -52.391 -172.5665 69.6399 69.709 -50.4665 -168.26 -172.0052 67.8193 -49.9743 -70.3934 168.1686 51.9599 164.0994 42.6613 -73.5473 45.9175 -75.5205 168.2708 -98.7395 137.2444 22.7356 20.7614 -103.2546 142.2365 149.1542 25.1381 -89.3707 -50.2039 68.3674 -170.883 -171.1729 -52.6016 68.148 58.0019 176.5732 -62.6772 53.8482 -68.1638 176.145 174.7203 52.7083 -62.9828 -68.7289 169.2591 53.5679 -60.7212 59.4124 179.6257 178.2573 -61.6091 58.6042 59.6373 179.7709 -60.0158 47.5042 167.1588 -73.8867 169.7416 -70.6038 48.3507 -72.3277 47.3269 166.2815 54.8501 176.7554 -67.5322 176.8258 -61.2688 54.4436 -67.0923 54.8131 170.5254 34.1677 158.4445 -86.1913 156.5677 -79.1555 36.2087 -87.934 36.3428 151.707 -107.3067 66.4462 9.7822 -176.4649 139.8907 -46.3564 -55.7969 -177.6004 66.6279 66.106 -55.6975 -171.4692 -178.1065 60.09 -55.6816 -11.3952 169.1874 174.4886 -4.9288 11.6976 -169.961 -174.2191 4.1224 -177.2733 2.3281 2.1766 -178.222 177.6579 -2.7401 -0.6061 178.9959 1.6428 -179.4068 -177.9479 1.0026 -2.3973 178.641 177.9984 -0.9632 -118.1898 2.2404 122.5601 60.7704 -178.7995 -58.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 19872 LenP2D= 62452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.78D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00035 0.00191 0.00286 0.00317 0.00520 0.00614 0.00741 0.00977 0.01069 0.01450 0.01503 0.01741 0.01841 0.01886 0.02031 0.02046 0.02060 0.02065 0.02080 0.02102 0.02228 0.02257 0.02803 0.02982 0.03580 0.03691 0.03839 0.03978 0.04058 0.04162 0.04203 0.04593 0.04736 0.04787 0.04887 0.04905 0.04951 0.05136 0.05207 0.05264 0.05376 0.05395 0.05447 0.05506 0.05553 0.05601 0.05674 0.05694 0.05969 0.06532 0.06707 0.06803 0.06833 0.07204 0.07530 0.07775 0.07939 0.08123 0.08328 0.08416 0.08471 0.08593 0.08760 0.09768 0.09990 0.10274 0.10579 0.11260 0.11529 0.11681 0.12256 0.12595 0.14465 0.14881 0.15435 0.15658 0.15801 0.15955 0.15965 0.15995 0.16002 0.16003 0.16009 0.16020 0.16049 0.16135 0.16156 0.16240 0.16429 0.16718 0.18094 0.18730 0.18949 0.20407 0.21318 0.22331 0.23387 0.23534 0.23704 0.24510 0.24814 0.25119 0.25220 0.25954 0.26753 0.27111 0.27496 0.27778 0.28249 0.28340 0.28846 0.29160 0.29458 0.29579 0.30095 0.30415 0.31446 0.31743 0.31945 0.32183 0.32497 0.32764 0.32781 0.32844 0.32931 0.32942 0.33004 0.33045 0.33071 0.33170 0.33323 0.33607 0.33627 0.33680 0.33718 0.33843 0.33908 0.33949 0.34080 0.34224 0.34262 0.34323 0.34351 0.34416 0.34746 0.35249 0.35474 0.35694 0.36061 0.39389 0.40566 0.41625 0.43636 0.45035 0.45773 0.46264 0.49611 0.49902 RFO step: Lambda=-1.79584358D-08. 1 2 0.00122230 0.00000074 0.00000137 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 2.81988 2.78219 2.87109 2.65356 2.65780 1.86883 3.01968 2.96940 2.94886 2.94317 2.91764 2.96639 2.09146 2.98991 2.93825 2.09815 2.91758 2.92019 2.94734 2.94024 2.94297 2.91887 2.09340 2.09610 2.92745 2.08357 2.09211 2.87080 2.08107 2.09785 2.07883 2.09062 2.09011 2.91834 2.09714 2.09537 2.09297 2.09338 2.08726 2.08474 2.08826 2.67457 2.68065 2.09213 2.08734 2.09094 2.09135 2.09155 2.08032 2.67255 2.66879 2.66779 2.06771 2.68303 2.07580 2.87080 2.08856 2.08497 2.09252 1.82702 2.01127 1.93012 1.96256 1.88819 1.76664 1.93363 2.00622 1.89702 2.02703 1.84697 1.87878 1.96282 1.85562 1.88759 1.98980 1.88576 1.88050 1.96782 1.86760 1.86657 1.90877 1.80957 1.88048 1.97622 1.95787 1.92273 1.92817 1.93391 1.93481 1.89396 1.92484 1.84620 1.97853 1.88799 1.90952 1.92683 1.89594 1.86143 1.96727 1.92807 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0.00006 0.00002 0.00003 0.00003 -0.00001 -0.00003 -0.00009 0.00008 -0.00005 0.00007 -0.00001 -0.00001 0.00004 -0.00005 -0.00005 0.00019 -0.00001 -0.00019 0.00006 0.00001 0.00003 0.00004 -0.00001 -0.00008 0.00002 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00033 -0.00023 -0.00005 -0.00001 -0.00004 -0.00002 -0.00011 0.00015 0.00002 -0.00004 -0.00001 0.00001 0.00006 -0.00008 0.00005 -0.00002 -0.00002 0.00000 0.00008 -0.00014 -0.00001 0.00002 0.00008 -0.00004 0.00006 0.00001 -0.00003 0.00004 -0.00006 -0.00002 0.00008 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00018 0.00018 0.00001 -0.00001 -0.00002 -0.00006 0.00009 -0.00001 -0.00043 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-0.00037 -0.00033 -0.00035 -0.00032 -0.00039 -0.00040 -0.00045 -0.00036 -0.00037 -0.00041 -0.00039 -0.00040 -0.00044 -0.00013 -0.00012 -0.00015 -0.00015 -0.00014 -0.00016 -0.00015 -0.00014 -0.00016 -0.00221 -0.00232 -0.00231 -0.00230 -0.00241 -0.00240 -0.00235 -0.00246 -0.00246 -0.00051 -0.00043 -0.00058 -0.00049 -0.00063 -0.00054 0.00028 0.00026 0.00030 0.00035 0.00033 0.00037 0.00032 0.00029 0.00034 0.00010 -0.00009 0.00002 -0.00017 0.00009 0.00003 0.00017 0.00011 0.00001 -0.00013 0.00019 0.00006 -0.00014 -0.00006 -0.00007 0.00001 -0.00014 -0.00043 0.00000 -0.00029 0.00008 0.00037 0.00001 0.00030 -0.00083 -0.00090 -0.00094 -0.00112 -0.00119 -0.00123 2.81989 2.78216 2.87103 2.65352 2.65774 1.86883 3.01972 2.96939 2.94880 2.94323 2.91754 2.96629 2.09145 2.98995 2.93827 2.09811 2.91746 2.92018 2.94735 2.94027 2.94297 2.91887 2.09341 2.09611 2.92757 2.08356 2.09211 2.87083 2.08108 2.09784 2.07883 2.09063 2.09011 2.91835 2.09712 2.09538 2.09297 2.09338 2.08726 2.08474 2.08826 2.67465 2.68060 2.09214 2.08733 2.09094 2.09135 2.09155 2.08033 2.67246 2.66890 2.66785 2.06772 2.68294 2.07580 2.87079 2.08855 2.08502 2.09247 1.82700 2.01133 1.93014 1.96259 1.88821 1.76663 1.93361 2.00612 1.89710 2.02698 1.84705 1.87877 1.96281 1.85565 1.88754 1.98974 1.88595 1.88050 1.96763 1.86766 1.86658 1.90880 1.80961 1.88047 1.97615 1.95789 1.92274 1.92818 1.93389 1.93488 1.89396 1.92481 1.84618 1.97853 1.88799 1.90952 1.92682 1.89597 1.86142 1.96760 1.92784 1.91086 1.88272 1.91661 1.85468 1.82190 1.90645 1.82258 1.98907 1.97598 1.93533 1.83752 1.93356 1.83243 1.94278 1.99995 1.91298 2.01138 1.89634 1.84924 1.91412 1.92447 1.86170 1.97898 1.89862 1.90266 1.89742 1.92466 1.85741 1.93905 1.91047 1.92496 1.91614 1.92182 1.84931 1.91541 1.95704 1.92185 1.88950 1.89068 1.88781 2.12846 2.11073 2.04053 1.94286 1.96348 1.91551 1.88865 1.88017 1.86986 1.93056 1.91622 1.98302 1.87999 1.87989 1.87040 2.11090 2.03927 2.13297 2.03054 2.12744 2.12512 2.09229 2.07489 2.11588 2.09703 2.09643 2.08972 2.07625 2.10803 2.09887 1.94629 1.94407 1.93767 1.88545 1.87101 1.87605 -0.63804 1.49561 -2.71656 0.78544 -1.31673 2.90275 0.96268 3.07539 -1.16978 -0.41645 2.71428 -3.05037 0.10566 0.14769 2.33900 -1.92899 2.28883 -1.80304 0.21215 -2.00204 0.18927 2.20447 2.98955 0.78746 -1.22365 0.87417 -1.32791 2.94416 -1.28461 2.79650 0.78538 -3.07256 1.06772 -0.95357 -0.91385 -3.05676 1.20513 1.30628 -0.83662 -2.85792 -0.58541 1.51068 -2.58956 -2.70492 -0.60882 1.57412 1.40023 -2.78685 -0.60391 1.19558 -0.81272 -3.00227 -0.93573 -2.94403 1.14960 -2.99837 1.27651 -0.91304 0.25767 -1.82081 2.22897 2.48790 0.40942 -1.82398 -1.75153 2.45318 0.21977 -0.87518 -2.97478 1.26404 1.28339 -0.81621 -2.86058 -2.95246 1.23112 -0.81324 -1.13198 3.04353 1.00700 2.93622 0.82855 -1.20798 0.88825 -1.21942 3.02723 -1.57881 2.54889 0.55417 0.48792 -1.66756 2.62091 2.69623 0.54075 -1.45397 -1.06672 1.03387 3.13672 3.11463 -1.06797 1.03489 0.89612 2.99671 -1.18361 0.91642 -1.19691 3.06762 3.03978 0.92646 -1.09220 -1.22868 2.94118 0.92252 -0.87562 1.24762 -2.95549 -2.99548 -0.87225 1.20783 1.22247 -2.93748 -0.85740 0.98351 3.05595 -1.13318 3.12469 -1.08606 1.00799 -1.11393 0.95851 3.05256 0.96254 3.08157 -1.17350 3.08384 -1.08032 0.94780 -1.16402 0.95501 2.98313 0.47446 2.62052 -1.61763 2.60773 -1.52940 0.51564 -1.66129 0.48476 2.52980 -1.87770 1.17187 0.15210 -3.08152 2.40616 -0.82746 -0.96667 -3.08237 1.17119 1.14733 -0.96837 -2.99799 -3.10574 1.06174 -0.96788 -0.16385 2.98919 3.06625 -0.06389 0.15668 -2.99933 -3.07247 0.05471 -3.10912 0.01543 0.02147 -3.13717 3.12283 -0.01543 -0.00355 3.14138 0.03209 -3.11892 -3.09205 0.04013 -0.04081 3.11015 3.09746 -0.03477 -2.40840 -0.30050 1.78958 0.72365 2.83155 -1.36155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.006361 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.204325e-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 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 25 25 11 12 7 20 21 52 5 6 9 12 7 11 26 8 10 27 13 16 14 18 19 15 28 29 13 30 31 17 32 33 34 35 36 15 37 38 39 40 41 42 43 20 21 44 45 46 47 48 49 22 23 24 50 24 51 25 53 54 55 1.4922 1.4723 1.5193 1.4042 1.4064 0.9889 1.5979 1.5713 1.5605 1.5575 1.5439 1.5697 1.1068 1.5822 1.5549 1.1103 1.5439 1.5453 1.5597 1.5559 1.5574 1.5446 1.1078 1.1092 1.5491 1.1026 1.1071 1.5192 1.1013 1.1101 1.1001 1.1063 1.106 1.5443 1.1098 1.1088 1.1076 1.1078 1.1045 1.1032 1.1051 1.4153 1.4185 1.1071 1.1046 1.1065 1.1067 1.1068 1.1009 1.4143 1.4123 1.4117 1.0942 1.4198 1.0985 1.5192 1.1052 1.1033 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 11 7 21 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 10 2 2 2 5 5 13 6 6 6 14 14 18 4 4 4 15 15 28 6 6 6 13 13 30 1 1 1 5 5 17 1 1 1 4 4 33 7 7 7 10 10 35 8 8 8 15 15 37 9 9 9 14 14 39 7 7 7 41 41 42 11 11 20 8 8 8 44 44 45 8 8 8 47 47 48 2 2 17 3 3 17 20 20 24 21 21 24 22 22 23 24 24 24 53 53 54 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 12 20 52 6 9 12 9 12 12 7 11 26 11 26 26 8 10 27 10 27 27 5 13 16 13 16 16 14 18 19 18 19 19 15 28 29 28 29 29 13 30 31 30 31 31 5 17 32 17 32 32 4 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 20 21 21 44 45 46 45 46 46 47 48 49 48 49 49 17 22 22 17 23 23 24 50 50 24 51 51 23 25 25 53 54 55 54 55 55 104.6807 115.2374 110.5877 112.4463 108.1851 101.221 110.7891 114.9477 108.6912 116.1402 105.8238 107.6459 112.4613 106.3189 108.1511 114.0069 108.0459 107.745 112.7479 107.0057 106.9468 109.3646 103.681 107.7436 113.2292 112.1778 110.1644 110.4763 110.8048 110.8566 108.516 110.2852 105.7793 113.3614 108.174 109.4075 110.3995 108.6294 106.6522 112.7165 110.4701 109.4871 107.8725 109.8158 106.2668 104.3935 109.2226 104.4253 113.9681 113.216 110.8858 105.2785 110.7895 104.9876 111.3141 114.5897 109.6054 115.2393 108.66 105.9543 109.6696 110.2591 106.67 113.3835 108.7823 109.0162 108.712 110.2781 106.4228 111.0944 109.4622 110.2929 109.7886 110.1134 105.9584 109.744 112.1333 110.1117 108.2611 108.3277 108.1632 121.9522 120.9346 116.9148 111.3191 112.4988 109.7496 108.2127 107.7258 107.1346 110.6114 109.7925 113.6166 107.7162 107.7092 107.1683 120.9436 116.8438 122.2095 116.3382 121.8952 121.7613 119.8785 118.882 121.2323 120.1499 120.1194 119.7305 118.9607 120.7914 120.2458 111.5138 111.3878 111.0213 108.0314 107.1961 107.4902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 12 12 12 11 11 11 20 20 20 7 7 52 52 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 10 10 10 27 27 27 4 4 4 8 8 8 27 27 27 2 2 2 5 5 5 16 16 16 2 2 2 5 5 5 13 13 13 6 6 6 18 18 18 19 19 19 6 6 6 14 14 14 19 19 19 6 6 6 14 14 14 18 18 18 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 5 5 32 32 8 8 8 37 37 37 38 38 38 11 11 21 21 11 11 20 20 2 2 17 17 3 3 17 17 20 20 50 50 21 21 51 51 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 11 11 11 12 12 12 7 7 7 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 5 17 32 4 33 34 5 13 16 17 22 17 23 7 11 26 7 11 26 7 11 26 8 10 27 8 10 27 8 10 27 15 28 29 15 28 29 15 28 29 1 33 34 1 33 34 1 33 34 2 13 16 2 13 16 2 13 16 1 17 32 1 17 32 1 17 32 14 18 19 14 18 19 14 18 19 13 30 31 13 30 31 13 30 31 10 35 36 10 35 36 10 35 36 41 42 43 41 42 43 41 42 43 15 37 38 15 37 38 15 37 38 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 14 39 40 14 39 40 14 39 40 7 35 36 7 35 36 7 35 36 20 21 20 21 20 21 9 39 40 9 39 40 9 39 40 2 22 2 22 3 23 3 23 24 50 24 50 24 51 24 51 23 25 23 25 22 25 22 25 53 54 55 53 54 -36.5327 85.7189 -155.626 45.0032 -75.4442 166.3144 55.1729 176.2253 -67.0059 -23.8799 155.4874 -174.7664 6.0571 8.5089 134.0612 -110.4751 131.1871 -103.2606 12.203 -114.6673 10.885 126.3487 171.2727 45.0944 -70.1283 50.0729 -76.1054 168.6719 -73.6151 160.2066 44.9839 -176.0355 61.1839 -54.6289 -52.353 -175.1336 69.0536 74.8558 -47.9248 -163.7376 -33.5685 86.5331 -148.3922 -155.0085 -34.9069 90.1678 80.1974 -159.701 -34.6263 68.5128 -46.5532 -172.0077 -53.5992 -168.6653 65.8802 -171.7823 73.1516 -52.3029 14.7229 -104.3599 127.673 142.5069 23.4241 -104.543 -100.3955 140.5217 12.5546 -50.1392 -170.4383 72.4284 73.5343 -46.7649 -163.8982 -169.1588 70.542 -46.5913 -64.925 174.3171 57.6214 168.1625 47.4045 -69.2912 50.8207 -69.9372 173.3671 -90.5606 145.9377 31.6419 27.8538 -95.6479 150.0562 154.3819 30.8802 -83.4156 -61.1012 59.256 179.7411 178.4751 -61.1677 59.3174 51.3593 171.7166 -67.7984 52.5169 -68.5626 175.7748 174.1782 53.0986 -62.5639 -70.3843 168.5362 52.8736 -50.1474 71.5067 -169.3153 -171.6072 -49.9532 69.2249 70.0611 -168.2849 -49.1068 56.3736 175.1161 -64.9011 179.052 -62.2054 57.7773 -63.8011 54.9415 174.9242 55.1573 176.5682 -67.2279 176.6993 -61.8898 54.314 -66.6848 54.7261 170.9299 27.3113 150.2774 -92.5508 149.5434 -87.4904 29.6814 -95.0505 27.9157 145.0875 -107.5549 67.1675 8.7475 -176.5302 137.8988 -47.3788 -55.4019 -176.6216 67.0873 65.7171 -55.5025 -171.7936 -177.9637 60.8167 -55.4744 -9.3939 171.2732 175.6824 -3.6505 8.972 -171.8504 -176.0494 3.1283 -178.1398 0.8912 1.2189 -179.7501 178.9327 -0.8805 -0.1993 179.9875 1.8467 -178.6762 -177.161 2.3161 -2.343 178.177 177.471 -2.0091 -137.9439 -17.166 102.589 41.5265 162.3044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4092721 0.1588525 0.1518879 -9.94753 -9.94098 -9.91942 -9.90682 -9.90419 -9.90400 -9.90116 -9.89076 -9.88879 -9.88595 -9.88576 -9.88336 -9.88326 -9.88322 -9.88096 -9.88025 -9.88011 -9.87965 -9.86972 -9.86838 -0.97605 -0.97265 -0.93779 -0.78205 -0.77159 -0.74339 -0.71419 -0.70877 -0.68880 -0.67392 -0.66013 -0.65073 -0.61999 -0.61249 -0.60424 -0.59970 -0.57243 -0.55840 -0.54289 -0.54109 -0.52340 -0.50145 -0.48421 -0.46917 -0.45581 -0.44993 -0.44194 -0.42789 -0.42316 -0.41437 -0.40618 -0.40001 -0.39406 -0.38813 -0.38365 -0.37567 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0.44816 0.45041 0.45270 0.46647 0.46821 0.47786 0.48289 0.48837 0.49794 0.49839 0.50684 0.51421 0.52988 0.53856 0.54861 0.55250 0.55547 0.56295 0.57268 0.57585 0.58633 0.59313 0.61055 0.61309 0.62078 0.63881 0.64138 0.65719 0.66455 0.67787 0.68449 0.70391 0.73124 0.74338 0.74957 0.76733 0.78035 0.80808 0.81182 0.83200 0.85265 0.86408 0.87350 0.88763 0.89708 0.90376 0.90877 0.91509 0.92398 0.94085 0.96074 0.97321 0.97983 0.99051 0.99410 1.00632 1.01502 1.03118 1.03547 1.05000 1.06243 1.06587 1.07109 1.07913 1.08565 1.08844 1.09312 1.09764 1.11379 1.12378 1.13578 1.13796 1.14924 1.15393 1.15772 1.16055 1.17672 1.18581 1.19480 1.20308 1.21579 1.22778 1.24561 1.25245 1.27851 1.28391 1.30780 1.31531 1.32453 1.33122 1.34871 1.35502 1.36358 1.39044 1.41585 1.44433 1.50995 1.51344 1.54846 1.60474 1.69620 1.76229 1.89436 1.91808 22.33590 22.46294 22.55784 22.57492 22.58517 22.61134 22.61352 22.63155 22.64435 22.65268 22.66343 22.67483 22.69195 22.70123 22.71578 22.72284 22.73124 22.73829 22.76480 22.77403 22.80345 22.83157 41.53622 41.61041 41.63591 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 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-0.33582 0.19933 0.02329 0.27174 -0.27751 -0.19282 -0.06890 -0.02893 -0.16810 0.36409 0.01123 -0.18120 -0.16894 -0.14209 -0.14178 -0.18489 0.02008 0.01211 -0.10859 -0.47453 -0.37933 -0.02908 -0.32106 0.03735 0.17978 0.15330 0.21595 -0.11724 -0.19424 -0.03025 -0.02177 -0.05456 0.00844 -0.33213 0.24859 -0.05631 0.54301 0.00065 0.03635 -0.06829 -0.02849 -0.06816 0.12371 0.10254 0.05303 0.00416 -0.00391 0.15546 0.24526 -0.09243 -0.11396 -0.26632 -0.32479 0.06376 0.31401 -0.10410 0.05046 -0.02624 -0.16939 -0.97244 -0.77554 0.19167 -0.71394 -0.11513 0.00545 -0.16912 -0.03367 0.33583 0.28429 0.25119 -0.00054 0.15403 -0.10146 0.59835 -0.39562 0.15179 0.31750 0.20703 -1.64855 0.77203 0.19473 -0.39128 0.51330 -0.66943 0.05902 0.19891 0.04425 0.07494 0.37441 -0.10856 0.08381 -0.06741 0.02645 -0.21873 0.07608 0.21334 -0.11370 0.07144 0.09551 -0.06681 -0.63274 -0.12553 -0.14046 -0.00821 -0.40499 -0.25463 -0.44213 0.06777 0.10975 -0.04520 0.08359 -0.03562 0.02472 -0.06674 -0.04874 -0.02022 -0.08250 0.03312 -0.01919 -0.05328 -0.00006 -0.03822 0.02019 0.02018 -0.02234 0.01121 -0.06015 0.01492 -0.07878 -0.07086 -0.03265 -0.00384 -0.00273 -0.00480 -0.00517 -0.00390 -0.00185 -0.00667 -0.00196 -0.00351 -0.01958 -0.00832 0.00151 -0.00091 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.2315 0.8321 -0.3416 0.9288 -132.8915 -153.2242 -146.7296 -4.8734 4.4052 -1.7268 11.3903 -8.9424 -2.4478 -4.8734 4.4052 -1.7268 128.2563 -5.3291 -25.7585 35.1952 -49.5323 16.6959 9.3490 1.0127 0.0074 5.3574 -6890.4602 -1960.6398 -1748.2043 -172.1848 171.2717 -25.9022 -27.4475 95.3123 -20.7679 -1403.6101 -1508.6259 -618.0163 3.0631 43.6715 30.8080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020871 0.1546591 0.1476812 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 298 298 298 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 19793 LenP2D= 62040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.97D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 300 300 300 300 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.04274384457 -1080.19959407964 -0.156850235068 -1080.54747243568 -0.347878356037 -1080.55591478812 -0.008442352443 -1080.56411628041 -0.008201492295 -1080.56500376488 -0.000887484471 -1080.56503909958 -0.000035334693 -1080.56504749834 -0.000008398760 -1080.56526272348 -0.000215225146 -1080.56527901199 -0.000016288508 -1080.56527840099 0.000000610999 -1080.56527916717 -0.000000766174 -1080.56527917709 -0.000000009923 -1080.56527917810 -0.000000001006 -1080.56527917839 -0.000000000296 -1080.56527917835 0.000000000045 -1080.56527918 16 1.076124739247e+03 -7.466267570443e+03 2.835186903917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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. 9.10645366e-02 3.27358942e-01 -1.34409555e-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 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000157254 -0.026207223 0.000221619 -0.010927005 0.009814379 0.007890335 0.001499113 -0.026904636 -0.011121469 0.000468435 -0.001502163 0.004986078 -0.005016657 0.000235773 -0.008403856 -0.000243867 0.006272298 0.003092412 0.001595955 0.010293548 -0.005101205 -0.003450433 0.003998055 0.004350914 0.000184238 -0.004271456 -0.003390975 -0.007471869 0.005419341 0.000656044 0.007319963 -0.003315934 -0.017046086 0.000990501 -0.002825901 0.000209269 -0.005751573 0.010681592 -0.006955203 -0.003234598 0.000546436 0.000756611 -0.005773584 -0.007095069 -0.001713377 0.006776596 -0.000800696 -0.004453753 0.003935916 0.009684592 0.001986776 0.000807144 0.000155030 -0.001365628 -0.001568324 -0.004323832 0.000645800 0.010890049 -0.005396948 0.004568523 0.003266010 0.006073632 0.003251012 0.000192734 -0.004480775 -0.001135854 -0.008060984 0.003850583 -0.001816812 0.002267523 0.003627762 0.004296872 0.009018612 0.004890578 0.007138774 0.001772510 0.001892101 0.005637470 -0.005236504 -0.001494257 -0.003603013 0.001699354 0.000564982 0.000065889 -0.000544377 -0.000025059 -0.000525712 0.004660999 -0.001886197 -0.003813773 0.000622815 0.000152790 0.000304629 0.000515316 0.006538091 0.001649869 -0.002906527 0.004906644 0.005262333 -0.001567806 0.001986368 0.002698625 -0.000009754 -0.001325812 -0.001729053 0.000532604 -0.006317496 -0.003085514 0.000076467 0.001212748 -0.002029160 -0.000837555 0.000106457 0.002463578 -0.000385474 -0.000541309 -0.000459662 -0.000655077 -0.000234577 -0.000655681 -0.000951959 0.005297854 0.001534622 0.002596384 -0.003411897 0.000009024 -0.005566166 -0.001165473 -0.004785818 0.006004712 0.003784946 0.003951986 -0.004370886 0.002466054 -0.001499085 -0.005759499 -0.003240158 0.004486923 0.006227792 0.003346994 0.002487497 -0.006489073 0.001259778 0.004042438 0.001720890 -0.003606332 0.001154481 -0.000321366 0.005754000 0.001621788 0.008990872 -0.006027702 0.001383950 -0.001472654 0.001133709 -0.000122425 0.004613308 -0.000017229 -0.001659190 -0.002080828 0.003083037 0.000241803 0.001564838 -0.002612021 0.003424361 0.026904636 0.005277449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.57923007997 -1080.57925885206 -0.000028772092 -1080.57925870956 0.000000142500 -1080.57925893594 -0.000000226382 -1080.57925894795 -0.000000012014 -1080.57925895116 -0.000000003208 -1080.57925895118 -0.000000000014 -1080.57925895121 -0.000000000030 -1080.57925895 8 1.075046417945e+03 -7.410967097068e+03 2.808255592107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785864 -18.775512 -18.745193 -9.962637 -9.962054 -9.953408 -9.942964 -9.920663 -9.915570 -9.906623 -9.904821 -9.904215 -9.899121 -9.895070 -9.891165 -9.890545 -9.890323 -9.888194 -9.885100 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0.161953 0.163573 0.171382 0.175033 0.179397 0.181369 0.184085 0.188557 0.194651 0.198085 0.201727 0.204820 0.207800 0.212524 0.215424 0.220045 0.225876 0.228497 0.231728 0.231936 0.239783 0.243687 0.245186 0.247779 0.252186 0.257683 0.264360 0.266563 0.274085 0.277746 0.285019 0.289055 0.292919 0.299959 0.305183 0.311448 0.314112 0.325771 0.329763 0.332180 0.337416 0.342146 0.348127 0.358384 0.362828 0.367248 0.373839 0.377918 0.383346 0.384359 0.387001 0.398306 0.400418 0.406122 0.408654 0.414903 0.420110 0.427667 0.428788 0.434712 0.437135 0.439722 0.445749 0.456450 0.463552 0.465443 0.475441 0.479484 0.484088 0.491690 0.505752 0.507388 0.521285 0.532810 0.539634 0.542733 0.547672 0.552977 0.564056 0.572813 0.582687 0.586632 0.600915 0.604195 0.610760 0.629689 0.632358 0.639310 0.654309 0.670113 0.689120 0.700652 0.725564 0.733020 0.746682 0.768534 0.774284 0.799235 0.805418 0.828510 0.842728 0.863893 0.868362 0.879561 0.891915 0.896407 0.898269 0.914179 0.925286 0.932103 0.955606 0.960171 0.973667 0.982019 0.991827 0.998894 1.010784 1.025165 1.030417 1.046093 1.050607 1.060108 1.063517 1.074042 1.076135 1.087969 1.096087 1.105258 1.107243 1.121956 1.126781 1.136957 1.139750 1.153260 1.154411 1.166908 1.173525 1.180434 1.190957 1.200778 1.213937 1.221756 1.231435 1.240848 1.268658 1.272879 1.293263 1.307483 1.314053 1.319454 1.325069 1.341819 1.352196 1.381262 1.421021 1.432516 1.496664 1.509520 1.521778 1.591557 1.679140 1.751471 1.866900 1.894189 22.330859 22.463152 22.555215 22.572157 22.578550 22.602380 22.610420 22.629195 22.639751 22.645037 22.657497 22.663864 22.683929 22.692511 22.703457 22.717201 22.720796 22.729714 22.753168 22.767159 22.788234 22.815175 41.529910 41.592382 41.622978 29.116759 29.115552 29.116919 15.955629 15.959697 15.954393 15.957950 15.956491 15.956521 15.958346 15.960463 15.955453 15.952203 15.953560 15.957615 15.955998 15.955888 15.953238 15.954859 15.956456 15.957683 15.956519 15.957276 15.956025 15.955827 2.564787 2.447375 2.385052 1.472097 1.470424 1.458089 1.596902 1.429400 1.426354 1.501035 1.696394 1.495744 1.472836 1.353104 1.426899 1.475912 1.570108 1.590042 1.633184 1.449173 1.407745 1.385467 1.634907 1.323653 1.310712 1.200078 1.335725 1.323384 1.157223 1.160112 1.262570 1.054908 1.192665 1.361449 1.170714 1.063825 1.064985 1.136287 1.274735 1.212433 1.272115 1.282421 1.237379 1.390625 1.279058 1.183677 1.297416 1.316226 1.215562 1.364238 1.500309 1.319749 1.341561 1.429572 1.934820 1.345815 1.331473 1.401913 1.459456 1.641566 1.703079 1.492568 1.722093 1.571769 1.496443 1.880220 2.027807 1.748474 1.626147 1.680010 1.519586 2.001900 1.674886 1.339363 1.174052 1.205691 1.452557 1.251134 1.242086 1.206848 1.121504 1.240279 1.264899 1.261047 1.403077 1.381339 1.262274 1.314549 1.460885 1.293045 1.201712 1.347213 1.277253 1.226674 1.300218 1.123869 1.143578 1.467493 1.249991 1.375207 1.167455 1.310883 1.084574 1.321270 1.471604 1.333474 1.478445 1.377995 1.570968 1.682272 1.506419 1.386166 1.456249 1.429352 1.510040 1.444622 1.559650 1.687361 1.665374 1.641900 1.526975 1.486634 1.764677 1.470769 1.544704 1.495262 1.612472 1.507655 1.496918 1.553106 1.359800 1.718661 1.530228 1.432648 1.645734 1.578753 1.537384 1.669417 1.911289 1.751362 2.222950 2.103321 2.023598 1.767151 2.027873 1.992598 1.691928 1.975917 1.934556 1.624621 2.261743 1.865600 2.371982 2.236898 2.640822 1.917900 2.331722 2.374724 2.409608 2.097611 2.052586 1.963143 2.269012 2.119337 2.079341 2.224432 2.007477 1.935963 1.970321 2.027442 1.933982 2.007988 2.188348 2.091902 2.041745 2.027974 2.105262 2.155212 2.074813 2.505005 2.145391 2.304668 2.146781 2.632414 2.344709 2.067564 2.139667 2.284930 2.248165 2.195211 2.250355 2.325047 2.219023 2.415163 2.445087 2.285296 2.065592 2.604795 2.549910 2.862879 2.875200 2.935065 2.941203 2.756775 2.974312 2.898557 2.949188 3.067224 3.010108 2.882727 2.943473 2.963666 2.936610 2.944193 2.877749 2.786183 2.810812 2.807379 2.736969 2.800652 2.666725 2.794917 2.877036 2.977955 2.810007 2.815378 2.822006 2.806835 2.734578 2.722942 2.824443 2.794307 2.813937 2.970989 2.765787 2.816045 2.781727 2.923383 2.837918 2.814941 2.806140 2.785964 2.907021 2.817901 2.785281 3.028580 2.861483 2.825018 3.018775 2.935557 2.906095 3.150245 3.277622 3.246146 3.198027 3.310932 3.811919 4.865528 5.163258 5.512640 57.408386 57.421667 57.413991 57.408285 57.411413 57.409784 57.404591 57.403077 57.400101 57.397717 57.400541 57.389600 57.393782 57.395859 57.397100 57.386282 57.401026 57.389056 57.394695 57.395714 57.397506 57.388463 105.845222 105.841700 105.838890 1.075046417945D+03 PT30742.100S 2018-04-25T11:12:40.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13236 0.85930 0.94569 0.90604 1.16525 1.13456 1.12674 0.33557 0.33455 0.26702 1.13230 0.85929 0.94076 0.92410 1.10743 1.20628 1.13529 0.28055 0.37439 0.32749 1.13224 0.85949 0.94503 0.88966 1.16061 1.06796 1.24907 0.36176 0.28401 0.47436 1.17435 0.81376 0.72138 0.54559 0.86781 0.86988 0.84669 -0.01210 -0.07037 -0.13869 1.17429 0.81383 0.71331 0.66365 0.86771 0.86446 0.90367 0.04731 0.01604 0.22059 1.17432 0.81389 0.71296 0.68413 0.88890 0.85804 0.87338 0.06251 0.05171 0.08350 1.17449 0.81371 0.74657 0.49923 0.84332 0.90553 0.75723 0.00180 -0.02784 -0.09252 1.17436 0.81392 0.72190 0.50686 0.85645 0.85972 0.85660 -0.06485 -0.07299 -0.02398 1.17427 0.81408 0.72098 0.65920 0.87340 0.91098 0.88396 0.09882 0.21601 0.17749 1.17423 0.81408 0.71807 0.65455 0.88337 0.89977 0.89414 0.16634 0.17653 0.12269 1.17437 0.81388 0.73392 0.63594 0.87851 0.83489 0.86424 0.03701 0.13783 0.12139 1.17439 0.81393 0.74417 0.65697 0.82604 0.90410 0.87158 0.14430 0.21603 0.10875 1.17425 0.81407 0.71933 0.67241 0.87448 0.88100 0.92313 0.11094 0.17465 0.21811 1.17428 0.81413 0.72114 0.65000 0.88456 0.87956 0.90200 0.15597 0.10832 0.16636 1.17426 0.81417 0.72021 0.63468 0.88887 0.88645 0.89427 0.14870 0.13706 0.15871 1.17418 0.81418 0.72354 0.72376 0.91640 0.93515 0.88686 0.21662 0.24868 0.18085 1.17416 0.81390 0.74269 0.34592 0.89348 0.89764 0.87762 -0.03056 -0.04566 0.18388 1.17423 0.81418 0.72476 0.72092 0.91419 0.88816 0.91682 0.24474 0.17147 0.22923 1.17422 0.81418 0.72371 0.71620 0.92088 0.91579 0.88853 0.22275 0.21378 0.18527 1.17437 0.81372 0.77463 0.28971 0.81933 0.89223 0.85621 0.02121 0.00658 0.09721 1.17441 0.81376 0.77470 0.33472 0.94906 0.77261 0.82913 -0.02301 0.03938 0.12452 1.17425 0.81401 0.74050 0.56771 0.88717 0.92191 0.85835 0.20646 0.25038 0.26690 1.17421 0.81404 0.73401 0.57209 0.89915 0.91030 0.86951 0.22202 0.19856 0.24945 1.17439 0.81398 0.76057 0.35769 0.88792 0.89794 0.80360 -0.11432 -0.23433 0.07461 1.17416 0.81428 0.72434 0.72736 0.90903 0.92877 0.91236 0.19567 0.24394 0.20318 0.51296 0.25619 0.51151 0.23536 0.51361 0.25597 0.51723 0.27591 0.51622 0.28100 0.51800 0.27016 0.51476 0.21971 0.52000 0.27087 0.52074 0.25838 0.51585 0.28165 0.50665 0.25332 0.51700 0.27507 0.51606 0.28498 0.51489 0.28216 0.51615 0.28268 0.51114 0.24954 0.51320 0.23642 0.51460 0.26250 0.51545 0.26271 0.51835 0.26794 0.51602 0.26744 0.51589 0.26696 0.51598 0.26750 0.52017 0.25614 0.51723 0.21828 0.52024 0.25135 0.48322 0.15812 0.51093 0.26097 0.51387 0.25630 0.51075 0.26139 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.207094 -0.287893 -0.424190 0.381711 -0.284875 -0.203350 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0.23803 1.17443 0.81401 0.75895 0.38743 0.88062 0.88594 0.80014 -0.11931 -0.20919 0.08583 1.17419 0.81431 0.72355 0.73329 0.89698 0.92573 0.90845 0.19079 0.24328 0.20666 0.51693 0.25799 0.51460 0.24561 0.51297 0.25304 0.51640 0.28200 0.51816 0.25934 0.51778 0.27053 0.51756 0.21999 0.51541 0.27477 0.52014 0.25770 0.51453 0.28314 0.51053 0.25386 0.51530 0.28816 0.51463 0.28895 0.51426 0.28551 0.51592 0.27873 0.50918 0.25725 0.51031 0.23968 0.51008 0.27537 0.51087 0.27004 0.51398 0.26939 0.51147 0.27838 0.51080 0.27647 0.51145 0.28266 0.51760 0.25398 0.51280 0.23085 0.51348 0.26665 0.48491 0.15856 0.50953 0.26790 0.51116 0.26084 0.50704 0.25851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.221503 -0.302543 -0.429173 0.348643 -0.269983 -0.179105 0.356080 0.347452 -0.508678 -0.520900 -0.217544 -0.462690 -0.533810 -0.444655 -0.452312 -0.789650 0.157733 -0.788104 -0.759980 0.241337 0.181236 -0.637564 -0.612604 0.541143 -0.817219 0.225088 0.239788 0.233994 0.201605 0.222498 0.211695 0.262454 0.209814 0.222160 0.202336 0.235608 0.196540 0.196425 0.200226 0.205353 0.233571 0.250002 0.214550 0.219088 0.216635 0.210152 0.212734 0.205890 0.228413 0.256352 0.219865 0.356527 0.222574 0.228000 0.234455 0.00000 2.01184375e-01 4.29575795e-01 -1.08966260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5114 1.0919 -0.2770 1.2371 -132.2580 -153.6615 -146.5122 -5.1160 4.7230 -2.2509 11.8859 -9.5176 -2.3683 -5.1160 4.7230 -2.2509 132.1980 -1.5373 -24.5082 35.6861 -48.7277 19.0115 8.9430 2.4374 0.2114 7.5667 -7096.0107 -1994.8198 -1770.5745 -149.5224 207.6378 -3.5006 -32.2264 124.3865 -22.2777 -1446.6864 -1545.9824 -630.9246 11.8004 47.8741 41.8737 0 -1080.579259 8.146E-9 9.996E-6 8.8368757,-7.0760815,-1.7607943,-3.8035881,3.5114192,-1.6734794 C01 [X(C22H30O3)] 0.2011844 0.4295758 -0.1089663 @ -0.000011163 0.000007050 0.000000855 0.000005776 -0.000004000 0.000006009 0.000004008 0.000023321 0.000012446 -0.000014394 -0.000006251 -0.000005387 0.000013678 0.000004894 -0.000010473 -0.000006897 0.000000603 0.000005823 0.000001306 -0.000000546 -0.000003178 0.000001773 -0.000007526 -0.000006258 0.000006347 0.000007135 0.000007919 0.000003069 -0.000002935 0.000007340 -0.000004526 -0.000005300 0.000006204 0.000001775 -0.000012746 0.000014975 0.000002353 0.000003253 -0.000005001 0.000002570 -0.000004731 -0.000009221 0.000000196 0.000003711 -0.000001248 -0.000001221 -0.000003043 0.000003511 0.000022183 -0.000005761 0.000000312 -0.000005384 0.000010010 -0.000002057 -0.000003901 0.000005048 -0.000004843 0.000026021 0.000028007 0.000002026 -0.000030573 -0.000037861 -0.000030744 -0.000033781 -0.000002385 -0.000006051 0.000005650 0.000034080 0.000027275 0.000022474 -0.000056500 0.000011094 0.000000056 -0.000010194 0.000007484 0.000002877 -0.000000119 0.000000607 -0.000002176 -0.000001066 -0.000006885 0.000001552 -0.000000094 -0.000000842 -0.000000619 0.000000811 -0.000004381 0.000000105 -0.000002213 0.000003232 0.000000108 0.000001290 -0.000006436 0.000002308 0.000006243 -0.000004910 -0.000000133 -0.000002468 -0.000005425 -0.000003069 0.000003309 0.000001373 0.000005343 -0.000002033 -0.000004155 -0.000000587 -0.000001486 -0.000001191 0.000000950 0.000000153 0.000003045 -0.000002895 -0.000002602 -0.000000069 -0.000000628 0.000002009 -0.000004359 -0.000001971 0.000000254 -0.000000502 0.000002274 0.000000839 -0.000000317 0.000000807 -0.000000915 0.000002854 0.000001975 -0.000001300 -0.000002314 -0.000000260 0.000002909 -0.000001729 0.000005194 0.000000967 -0.000000620 -0.000002381 0.000005480 -0.000002875 -0.000001369 -0.000000114 0.000002717 0.000000297 -0.000000551 -0.000001210 -0.000003380 -0.000002845 -0.000000260 -0.000001475 0.000002779 0.000006395 -0.000002602 -0.000002857 0.000004883 0.000000156 -0.000002535 0.000001296 -0.000002309 0.000005303 0.000000261 0.000003894 0.000016497 0.000004385 -0.000009385 0.000007025 -0.000011377 312.2335999999998 AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000282001 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15972.inp" -scrdir="/scratch/" chk=000282001-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 000282001 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001103 0.000185 0.066333 0.016884 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.197178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2447.0858625224 310 720 310 93 93 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 55 55 55 1.00e+00 60 F C22H30O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:25,18,19,16,15,10,14,9,13,23,22,12,24,21,20,6,17,11,5,8,7,4,3,1,2/E:(2,3)/CRV:10.3,11.3,13.3,14.3,15.3,17.3/rA:55OOOCCCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s4;s6;s1s5;s1s4;s7s10;s8;s9s14;s7;s11;s8;s8;s2s17;s3s17;s20;s21;s22s23;s24;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020871 0.1546591 0.1476812 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= 22155 NPrTT= 111300 LenC2= 19793 LenP2D= 62040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.97D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 304 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.08324497560 -1080.22960053041 -0.146355554809 -1080.55974940809 -0.330148877681 -1080.56787004686 -0.008120638776 -1080.57809286159 -0.010222814723 -1080.57902424408 -0.000931382498 -1080.57905844807 -0.000034203984 -1080.57906783940 -0.000009391334 -1080.57916963666 -0.000101797255 -1080.57918405000 -0.000014413342 -1080.57918253920 0.000001510800 -1080.57918437662 -0.000001837423 -1080.57918441598 -0.000000039355 -1080.57918441735 -0.000000001368 -1080.57918441767 -0.000000000321 -1080.57918441772 -0.000000000057 -1080.57918441767 0.000000000054 -1080.57918442 17 1.075046957944e+03 -7.410968292127e+03 2.808256287242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 402653184 MDV= 402455035 LenX= 402455035 LenY= 402358494 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652320 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= 800000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.42D+02 7.93D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.09D+02 1.70D+00. 165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.34D-01 5.81D-02. 165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.70D-04 8.43D-04. 87 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.15D-08 6.60D-06. 5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.20D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.20D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 754 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.430 3.293 224.057 -18.711 6.634 203.262 432.394 20.295 440.130 -49.471 29.148 351.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15916.700S 2018-04-25T12:19:20.000+02:00 -18.78584 -18.77551 -18.74516 -9.96263 -9.96205 -9.95339 -9.94295 -9.92064 -9.91555 -9.90663 -9.90483 -9.90422 -9.89911 -9.89506 -9.89115 -9.89054 -9.89032 -9.88818 -9.88510 -9.88421 -9.88367 -9.88199 -9.88169 -9.87454 -9.87278 -0.96470 -0.95314 -0.92126 -0.77554 -0.76607 -0.73779 -0.71002 -0.70333 -0.68355 -0.67004 -0.65829 -0.64833 -0.61811 -0.60823 -0.60134 -0.59569 -0.56656 -0.55231 -0.54379 -0.53865 -0.52082 -0.49724 -0.48158 -0.46547 -0.45207 -0.44441 -0.43996 -0.42521 -0.41914 -0.41012 -0.40189 -0.39380 -0.39191 -0.38401 -0.37918 -0.37375 -0.36899 -0.36437 -0.36093 -0.35653 -0.34998 -0.34508 -0.34344 -0.33967 -0.33532 -0.33055 -0.32704 -0.32657 -0.31649 -0.31431 -0.31251 -0.30361 -0.29849 -0.29536 -0.29249 -0.28853 -0.28399 -0.27705 -0.27129 -0.27018 -0.25430 -0.24932 -0.24466 -0.24092 -0.23393 -0.19762 -0.18729 -0.18144 -0.03148 -0.01646 0.03558 0.05577 0.06841 0.07504 0.07847 0.08393 0.09333 0.09668 0.09763 0.10394 0.10846 0.11022 0.11263 0.11947 0.12442 0.12770 0.13558 0.13698 0.14133 0.14385 0.14472 0.14698 0.15126 0.15321 0.15644 0.15935 0.16194 0.16357 0.17139 0.17504 0.17940 0.18138 0.18408 0.18855 0.19466 0.19807 0.20173 0.20482 0.20780 0.21252 0.21543 0.22004 0.22588 0.22850 0.23173 0.23195 0.23978 0.24370 0.24519 0.24778 0.25219 0.25768 0.26436 0.26658 0.27406 0.27774 0.28501 0.28908 0.29292 0.29997 0.30519 0.31145 0.31412 0.32577 0.32977 0.33219 0.33742 0.34214 0.34815 0.35838 0.36282 0.36730 0.37387 0.37793 0.38334 0.38438 0.38699 0.39831 0.40044 0.40618 0.40865 0.41500 0.42013 0.42767 0.42880 0.43471 0.43715 0.43975 0.44576 0.45644 0.46357 0.46549 0.47545 0.47946 0.48409 0.49169 0.50576 0.50742 0.52129 0.53282 0.53966 0.54276 0.54771 0.55300 0.56406 0.57283 0.58273 0.58663 0.60092 0.60422 0.61081 0.62972 0.63238 0.63934 0.65432 0.67016 0.68911 0.70068 0.72559 0.73302 0.74672 0.76857 0.77430 0.79928 0.80540 0.82852 0.84282 0.86391 0.86839 0.87957 0.89195 0.89641 0.89828 0.91422 0.92529 0.93209 0.95560 0.96017 0.97367 0.98202 0.99182 0.99890 1.01081 1.02516 1.03041 1.04613 1.05063 1.06013 1.06353 1.07406 1.07616 1.08799 1.09611 1.10527 1.10724 1.12196 1.12678 1.13697 1.13975 1.15326 1.15442 1.16690 1.17352 1.18045 1.19095 1.20078 1.21395 1.22176 1.23143 1.24083 1.26867 1.27289 1.29327 1.30747 1.31406 1.31943 1.32508 1.34181 1.35219 1.38124 1.42099 1.43250 1.49664 1.50948 1.52181 1.59156 1.67912 1.75150 1.86691 1.89418 22.33087 22.46315 22.55523 22.57217 22.57855 22.60239 22.61042 22.62920 22.63976 22.64504 22.65750 22.66387 22.68393 22.69250 22.70346 22.71720 22.72080 22.72972 22.75317 22.76716 22.78823 22.81519 41.52994 41.59241 41.62299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.221569 -0.302569 -0.429207 0.348632 -0.270347 -0.178390 0.356527 0.347783 -0.509001 -0.521303 -0.217318 -0.462644 -0.533622 -0.445273 -0.452451 -0.789726 0.157711 -0.788245 -0.760024 0.241390 0.181194 -0.637847 -0.612513 0.541291 -0.817157 0.225014 0.239594 0.234043 0.201670 0.222489 0.211776 0.262382 0.209808 0.222082 0.202338 0.235602 0.196723 0.196658 0.200295 0.205430 0.233556 0.249958 0.214531 0.219142 0.216670 0.210221 0.212700 0.205855 0.228386 0.256423 0.219882 0.356517 0.222542 0.227974 0.234417 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 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.221569 -0.302569 -0.072690 0.348632 -0.045333 0.061204 0.356527 0.347783 -0.073288 -0.087037 0.045064 -0.030754 -0.095683 -0.051893 -0.046726 -0.091681 0.157711 -0.142213 -0.113081 0.241390 0.181194 -0.381424 -0.392631 0.541291 -0.132224 0.00000 1.89861536e-01 -4.15815429e-01 1.66762465e-01 2.86429620e+02 3.29318239e+00 2.24057078e+02 -1.87108330e+01 6.63436029e+00 2.03262076e+02 -55.7375 -11.6779 -6.1868 -0.0008 -0.0006 0.0004 3.6460 20.9664 50.4601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -55.6256 20.6794 50.4175 74.2567 103.1580 119.6978 155.1347 162.9103 181.5895 194.6662 213.1341 220.0907 223.4852 232.2459 242.2048 249.3167 263.4220 268.1370 271.8778 289.1419 313.5077 317.7961 323.9933 333.6016 339.4782 370.6227 387.1593 408.0699 427.5886 437.2902 456.8436 481.5315 494.1555 505.5468 513.6598 524.7454 543.1134 557.6072 578.4235 586.2263 607.7578 638.9777 656.6512 701.7133 704.9954 736.0922 753.5801 775.9891 809.4847 810.6109 833.1267 852.2873 856.2987 861.2136 862.1474 884.2020 891.1968 909.6210 928.6782 931.7120 948.3905 959.4381 971.3942 975.6088 978.2410 982.3758 987.5578 1005.6623 1013.9358 1028.0451 1041.0808 1043.9300 1048.6719 1063.9468 1072.8213 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