Gaussian 09 GINC-KIMIK2026 CBGUSER 000250791 EM64L-G09RevD.01 10-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 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,14,16,19,13,18,10,9,8,11,20,15,21,17,22,12,6,5,4,3,7,2,1/CRV:1.3,12.3,14.3,15.3,16.3,23.1/rA:56OO1CCCCCCCCCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s17;s15;s2s19s20;s21;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10320.inp" -scrdir="/scratch/" chk=000250791.chk nprocshared=4 mem=7GB #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 000250791 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 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 23 23 23 24 24 7 48 22 4 7 8 14 5 9 25 6 13 26 10 12 27 11 15 10 28 29 11 30 31 32 33 34 35 17 18 36 16 37 38 39 40 41 21 42 43 17 44 45 20 19 46 47 22 49 50 22 51 23 24 52 53 54 55 56 1.4408 0.9738 1.2133 1.5618 1.5792 1.5383 1.537 1.5351 1.5383 1.1207 1.5544 1.5353 1.1172 1.5455 1.5522 1.118 1.5516 1.5413 1.5398 1.1063 1.1047 1.5427 1.101 1.103 1.1071 1.1072 1.1064 1.1031 1.516 1.5453 1.122 1.5306 1.1068 1.1074 1.0986 1.094 1.0957 1.5102 1.1085 1.1104 1.5038 1.1127 1.1105 1.3448 1.5266 1.1093 1.1073 1.5181 1.1088 1.1088 1.4745 1.091 1.4945 1.3362 1.0965 1.0966 1.1062 1.077 1.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A118 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 12 1 1 1 3 3 11 3 3 3 10 10 28 4 4 4 11 11 30 6 6 6 8 8 32 7 7 7 9 9 34 6 6 6 17 17 18 5 5 5 16 16 37 3 3 3 39 39 40 7 7 7 21 21 42 13 13 13 17 17 44 12 12 16 12 12 12 19 19 46 18 18 18 22 22 49 17 17 22 15 15 23 2 2 19 21 21 21 52 52 53 21 21 55 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 48 7 8 14 8 14 14 5 9 25 9 25 25 6 13 26 13 26 26 10 12 27 12 27 27 3 11 15 11 15 15 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 17 18 36 18 36 36 16 37 38 37 38 38 39 40 41 40 41 41 21 42 43 42 43 43 17 44 45 44 45 45 16 20 20 19 46 47 46 47 47 22 49 50 49 50 50 22 51 51 23 24 24 19 20 20 52 53 54 53 54 54 55 56 56 111.1994 100.721 107.5049 113.0625 117.7577 108.0038 109.6588 110.9411 103.9576 108.1737 118.7013 107.4927 107.1377 107.9127 111.7569 109.3814 109.484 109.2971 108.9754 111.1302 110.8534 107.9224 110.5548 108.2138 108.0395 110.8053 104.075 108.967 104.7804 113.4368 114.3519 110.3282 110.8471 110.6801 109.2329 109.6407 106.0128 104.3918 111.9195 111.4521 111.5219 111.103 106.5587 113.0867 109.7795 109.6257 109.4786 108.8346 105.7708 107.4911 109.1512 111.3901 111.6321 111.3195 105.8853 112.7957 109.6732 108.5437 110.8992 106.2084 108.558 110.551 110.2487 110.4862 109.693 109.981 105.7742 111.3585 111.5586 111.7452 106.6212 107.4591 107.8447 113.9902 109.5338 108.8567 108.8217 109.7572 105.5403 113.1743 109.9458 109.3347 108.1549 110.8681 105.0403 117.6017 122.2601 119.9554 112.2108 109.627 109.8804 109.3424 109.616 105.9703 111.0759 110.7911 111.2211 109.7529 108.5779 105.2394 123.7294 122.3041 113.9661 115.819 121.5406 122.6347 121.2721 122.7485 115.9562 112.7599 111.516 110.4344 107.3685 107.2718 107.2271 124.038 123.3954 112.5666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D194 D195 D196 D197 D198 48 48 48 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 10 10 10 27 27 27 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 11 11 11 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 18 18 36 36 6 6 6 17 17 17 36 36 36 5 5 5 37 37 37 38 38 38 7 7 42 42 43 43 13 13 44 44 45 45 12 12 16 16 12 12 12 46 46 46 47 47 47 18 18 49 49 50 50 17 17 51 51 15 15 15 24 24 24 15 15 23 23 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 3 11 15 5 9 25 5 9 25 5 9 25 1 11 15 1 11 15 1 11 15 10 28 29 10 28 29 10 28 29 39 40 41 39 40 41 39 40 41 6 13 26 6 13 26 6 13 26 11 30 31 11 30 31 11 30 31 10 12 27 10 12 27 10 12 27 16 37 38 16 37 38 16 37 38 8 32 33 8 32 33 8 32 33 17 18 36 17 18 36 17 18 36 9 34 35 9 34 35 9 34 35 21 42 43 21 42 43 21 42 43 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 16 20 16 20 16 20 19 46 47 19 46 47 19 46 47 17 44 45 17 44 45 17 44 45 23 24 23 24 23 24 12 20 12 20 12 20 22 51 22 51 22 49 50 22 49 50 22 49 50 2 20 2 20 2 20 2 19 2 19 52 53 54 52 53 54 55 56 55 56 -63.516 -175.6406 61.9696 172.0498 43.3702 -70.2809 -64.1196 167.2007 53.5496 57.057 -71.6227 174.7262 -145.7775 -34.1044 91.2881 97.7617 -150.5651 -25.1727 -27.043 84.6302 -149.9774 58.2371 -62.8923 179.7691 170.9688 49.8393 -67.4993 -65.0512 173.8194 56.4808 71.8151 -169.1892 -48.3709 -38.7312 80.2644 -158.9173 -168.2345 -49.2389 71.5794 62.3101 -177.264 -56.498 -177.4273 -57.0014 63.7646 -55.7734 64.6526 -174.5814 -36.0705 -156.835 83.9433 -159.8466 79.3889 -39.8328 78.3206 -42.444 -161.6656 -55.5575 -178.9257 62.9437 -177.3994 59.2324 -58.8982 63.3043 -60.0639 -178.1945 179.5775 58.1187 -58.4416 -60.919 177.6221 61.0619 58.5755 -62.8834 -179.4437 53.2402 -69.3416 174.8807 176.7791 54.1973 -61.5803 -65.0853 172.3329 56.5552 -48.5198 -172.6581 68.8892 -172.2185 63.6432 -54.8095 69.5396 -54.5988 -173.0514 129.3421 8.1037 -108.4612 12.9271 -108.3112 135.1238 -111.8886 126.8731 10.3081 67.9906 -54.1894 -169.1232 -168.068 69.752 -45.1818 -47.9743 -170.1543 74.9119 -54.8217 67.9275 -176.9063 67.2646 -169.9863 -54.82 -176.9682 -54.219 60.9472 14.0468 133.7165 -108.1937 135.076 -105.2543 12.8355 -106.2012 13.4685 131.5583 41.2059 -143.7143 164.6673 -20.253 -77.5722 97.5075 173.176 51.4783 -64.5986 47.939 -73.7587 170.1644 -68.3802 169.9221 53.8452 52.2223 -68.836 176.3363 174.0091 52.9508 -61.8768 -70.0551 168.8866 54.0589 -68.9877 111.8574 53.583 -125.5719 168.6187 -10.5362 -43.0624 141.7395 79.0027 -96.1954 -166.3347 18.4672 -0.0708 -179.8237 174.8964 -4.8565 -55.9203 -178.1793 65.1383 65.9399 -56.3191 -173.0015 -178.2959 59.4452 -57.2373 -146.6198 35.0833 -23.7603 157.9429 90.7801 -87.5168 174.2355 -7.4953 -5.993 172.2762 171.0238 -68.0878 51.0298 -9.8315 111.0569 -129.8255 -0.9612 178.9933 179.9422 -0.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18823 LenP2D= 58816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.80D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00243 0.00338 0.00411 0.00472 0.00521 0.00577 0.00587 0.00708 0.00758 0.00775 0.00845 0.01074 0.01164 0.01395 0.01454 0.01681 0.01984 0.02071 0.02321 0.02672 0.02773 0.02927 0.02986 0.03217 0.03288 0.03496 0.03539 0.03707 0.03890 0.03952 0.04172 0.04287 0.04338 0.04491 0.04592 0.04699 0.04752 0.04808 0.04921 0.04991 0.05059 0.05147 0.05256 0.05288 0.05338 0.05407 0.05444 0.05525 0.05605 0.05730 0.05824 0.05962 0.06080 0.06134 0.06629 0.06983 0.07162 0.07358 0.07381 0.07520 0.07863 0.08021 0.08066 0.08271 0.08365 0.08378 0.08407 0.08777 0.09329 0.09523 0.09917 0.09978 0.11121 0.11479 0.11656 0.11949 0.12949 0.13230 0.13788 0.14528 0.14945 0.15656 0.15937 0.15973 0.15992 0.16000 0.16000 0.16016 0.16081 0.16147 0.16399 0.16595 0.17570 0.17971 0.19127 0.19253 0.20258 0.21108 0.22060 0.22801 0.23270 0.24319 0.24985 0.25035 0.26276 0.26731 0.26873 0.26930 0.27260 0.27558 0.27701 0.28158 0.28320 0.28362 0.28721 0.28723 0.28818 0.29351 0.29586 0.30122 0.30582 0.31121 0.31372 0.31625 0.31765 0.31891 0.32313 0.32392 0.32552 0.32675 0.32718 0.32749 0.32750 0.32798 0.32886 0.32888 0.32932 0.32941 0.32972 0.32999 0.33027 0.33181 0.33191 0.33384 0.33462 0.33631 0.33858 0.33906 0.34075 0.34125 0.34294 0.34511 0.34679 0.35690 0.36298 0.37731 0.40233 0.52344 0.54438 0.57848 0.86895 RFO step: Lambda=-4.22931568D-07. 1 2 3 0.00134961 0.00000170 0.00000000 0.00000154 0.00000039 0.00000039 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 A118 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 D194 D195 D196 D197 D198 2.80546 1.87500 2.39903 2.95057 3.00342 2.92768 2.93810 2.91380 2.92942 2.10578 2.95074 2.91751 2.10191 2.93775 2.96650 2.10686 2.95386 2.95831 2.93733 2.09351 2.09770 2.95629 2.08685 2.09138 2.09576 2.08990 2.08553 2.08473 2.89128 2.93297 2.10948 2.92411 2.09061 2.09670 2.08346 2.08603 2.08353 2.88255 2.10280 2.08897 2.86756 2.10236 2.08891 2.59345 2.91532 2.09630 2.08742 2.88811 2.08653 2.09837 2.79082 2.07502 2.86804 2.57293 2.08575 2.09544 2.08844 2.07349 2.07207 1.89212 1.75848 1.88899 1.95903 2.05654 1.88472 1.91286 1.97782 1.81334 1.86561 2.07674 1.84755 1.87161 1.90694 1.95973 1.90476 1.91676 1.89752 1.87700 1.95827 1.95193 1.85801 1.94457 1.87816 1.86676 1.96162 1.85610 1.89605 1.80197 1.96577 1.97938 1.94439 1.92186 1.93971 1.88631 1.90285 1.86628 1.82139 1.95888 1.92659 1.95216 1.93784 1.86833 1.97639 1.90546 1.91297 1.92152 1.88863 1.85490 1.87516 1.88686 1.92774 1.95304 1.94952 1.87108 1.94185 1.94455 1.85922 1.94880 1.86978 1.89519 1.93454 1.92603 1.90987 1.90692 1.91625 1.86909 1.95428 1.92357 1.95093 1.86167 1.88618 1.88358 2.03126 1.87610 1.89681 1.90402 1.88947 1.85897 1.97376 1.88037 1.93901 1.88383 1.92162 1.86037 2.04025 2.13567 2.10662 1.97353 1.89350 1.91894 1.90159 1.90588 1.86731 1.94515 1.95205 1.91814 1.90014 1.87735 1.86790 2.15793 2.10328 2.02020 2.05688 2.10438 2.12178 2.13328 2.12863 2.01987 1.94531 1.93421 1.92986 1.88657 1.90617 1.85913 2.12626 2.12269 2.03423 -1.29232 3.03125 0.89492 3.06504 0.78624 -1.18967 -1.04947 2.95491 0.97900 1.06382 -1.21499 3.09229 -2.67376 -0.68084 1.46080 1.56023 -2.73004 -0.58839 -0.61731 1.37561 -2.76594 0.97585 -1.11683 3.10165 2.95384 0.86117 -1.20355 -1.16581 3.02470 0.95999 1.08254 -3.13138 -1.03673 -0.84021 1.22906 -2.95948 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0.00000 -0.00012 -0.00001 -0.00016 -0.00028 -0.00017 0.00004 -0.00008 0.00003 -0.00051 -0.00060 -0.00042 -0.00049 -0.00059 -0.00041 -0.00049 -0.00058 -0.00040 0.00049 0.00047 0.00054 0.00047 0.00045 0.00052 0.00050 0.00048 0.00055 0.00050 0.00068 0.00055 0.00096 0.00113 0.00101 0.00120 0.00138 0.00125 -0.00048 -0.00094 -0.00055 -0.00094 -0.00140 -0.00102 -0.00112 -0.00158 -0.00119 0.00111 0.00118 0.00098 0.00116 0.00123 0.00103 0.00105 0.00112 0.00091 -0.00082 -0.00082 -0.00095 -0.00080 -0.00080 -0.00093 -0.00088 -0.00088 -0.00101 -0.00079 -0.00104 -0.00065 -0.00091 -0.00105 -0.00130 0.00118 0.00130 0.00124 0.00090 0.00102 0.00096 0.00131 0.00143 0.00137 -0.00013 -0.00020 -0.00014 -0.00007 -0.00013 -0.00008 -0.00011 -0.00018 -0.00012 -0.00025 0.00075 0.00015 0.00116 -0.00019 0.00082 0.00068 0.00093 0.00071 0.00096 0.00067 0.00092 0.00049 0.00014 0.00023 -0.00012 -0.00056 -0.00079 -0.00074 -0.00071 -0.00094 -0.00090 -0.00066 -0.00088 -0.00084 0.00041 0.00011 0.00055 0.00025 0.00080 0.00050 -0.00036 -0.00007 -0.00003 0.00026 0.00012 -0.00010 0.00002 -0.00090 -0.00112 -0.00100 -0.00015 -0.00106 0.00089 -0.00002 2.80542 1.87496 2.39901 2.95046 3.00323 2.92767 2.93803 2.91374 2.92950 2.10591 2.95081 2.91756 2.10193 2.93779 2.96618 2.10690 2.95402 2.95849 2.93736 2.09352 2.09761 2.95618 2.08675 2.09141 2.09573 2.08989 2.08549 2.08472 2.89129 2.93299 2.10956 2.92411 2.09060 2.09665 2.08348 2.08592 2.08346 2.88267 2.10282 2.08897 2.86763 2.10234 2.08890 2.59347 2.91542 2.09625 2.08742 2.88804 2.08642 2.09839 2.79070 2.07494 2.86817 2.57291 2.08568 2.09538 2.08832 2.07335 2.07192 1.89245 1.75837 1.88926 1.95941 2.05634 1.88429 1.91299 1.97775 1.81336 1.86569 2.07676 1.84753 1.87159 1.90684 1.95971 1.90472 1.91674 1.89768 1.87704 1.95833 1.95198 1.85797 1.94445 1.87817 1.86683 1.96123 1.85627 1.89636 1.80178 1.96551 1.97974 1.94467 1.92181 1.93965 1.88622 1.90278 1.86625 1.82135 1.95894 1.92669 1.95214 1.93776 1.86832 1.97661 1.90540 1.91300 1.92151 1.88857 1.85476 1.87513 1.88696 1.92787 1.95286 1.94952 1.87107 1.94214 1.94459 1.85939 1.94863 1.86961 1.89502 1.93454 1.92603 1.90986 1.90701 1.91625 1.86901 1.95439 1.92337 1.95101 1.86155 1.88606 1.88380 2.03158 1.87613 1.89668 1.90418 1.88932 1.85868 1.97381 1.88036 1.93901 1.88387 1.92158 1.86033 2.04040 2.13561 2.10653 1.97331 1.89348 1.91908 1.90162 1.90596 1.86730 1.94502 1.95211 1.91784 1.90036 1.87743 1.86799 2.15798 2.10328 2.02016 2.05699 2.10429 2.12175 2.13326 2.12867 2.01986 1.94529 1.93420 1.92999 1.88642 1.90620 1.85917 2.12618 2.12262 2.03438 -1.29727 3.02662 0.88958 3.06532 0.78652 -1.18941 -1.04937 2.95502 0.97908 1.06450 -1.21430 3.09295 -2.67441 -0.68157 1.46025 1.55942 -2.73092 -0.58911 -0.61776 1.37508 -2.76629 0.97501 -1.11771 3.10087 2.95293 0.86021 -1.20439 -1.16736 3.02311 0.95850 1.07932 -3.13480 -1.03994 -0.84324 1.22583 -2.96250 -3.10368 -1.03462 1.06024 1.01247 -3.13979 -1.06032 -3.13206 -1.00114 1.07833 -1.02668 1.10424 -3.09947 -0.58199 -2.69927 1.50117 -2.80036 1.36555 -0.71720 1.38969 -0.72758 -2.81033 -0.90818 -3.10796 1.14206 -3.06474 1.01866 -1.01450 1.16900 -1.03079 -3.06395 3.13518 1.02018 -1.03215 -1.02272 -3.13773 1.09313 1.03956 -1.07545 -3.12777 0.89417 -1.25334 3.00488 3.09804 0.95053 -1.07444 -1.14398 2.99169 0.96672 -0.87698 -3.06405 1.15517 -3.08434 1.01178 -1.05218 1.15081 -1.03626 -3.10022 2.40514 0.29459 -1.74769 0.33769 -1.77286 2.46804 -1.79461 2.37802 0.33574 1.18884 -0.95184 -2.95690 -2.91000 1.23250 -0.77255 -0.87151 -3.01219 1.26594 -0.93378 1.20481 -3.05823 1.17984 -2.96475 -0.94461 -3.08088 -0.94228 1.07786 0.14367 2.21220 -1.97316 2.26545 -1.94921 0.14862 -1.93199 0.13653 2.23436 0.78021 -2.39982 2.96502 -0.21500 -1.24568 1.85748 2.93219 0.82084 -1.21578 0.74874 -1.36261 2.88395 -1.30856 2.86328 0.82665 0.91240 -1.16805 3.08351 3.03859 0.95813 -1.07349 -1.19968 3.00305 0.97142 -1.16699 1.99336 0.95898 -2.16385 2.97490 -0.14793 -0.80725 2.37209 1.27118 -1.83266 -2.98783 0.19152 -0.11948 3.08859 2.98226 -0.09285 -0.96301 -3.09483 1.11632 1.14372 -0.98810 -3.06013 -3.10553 1.04583 -1.02620 -2.57135 0.62597 -0.40993 2.78739 1.60860 -1.47727 3.10069 -0.09647 -0.10449 2.98153 -3.09160 -0.98991 1.06767 0.03104 2.13272 -2.09288 -0.01327 3.12385 -3.13540 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000023 0.007554 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.125573e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 23 23 23 24 24 7 48 22 4 7 8 14 5 9 25 6 13 26 10 12 27 11 15 10 28 29 11 30 31 32 33 34 35 17 18 36 16 37 38 39 40 41 21 42 43 17 44 45 20 19 46 47 22 49 50 22 51 23 24 52 53 54 55 56 1.4846 0.9922 1.2695 1.5614 1.5893 1.5493 1.5548 1.5419 1.5502 1.1143 1.5615 1.5439 1.1123 1.5546 1.5698 1.1149 1.5631 1.5655 1.5544 1.1078 1.1101 1.5644 1.1043 1.1067 1.109 1.1059 1.1036 1.1032 1.53 1.5521 1.1163 1.5474 1.1063 1.1095 1.1025 1.1039 1.1026 1.5254 1.1128 1.1054 1.5174 1.1125 1.1054 1.3724 1.5427 1.1093 1.1046 1.5283 1.1041 1.1104 1.4768 1.0981 1.5177 1.3615 1.1037 1.1089 1.1052 1.0972 1.0965 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 12 1 1 1 3 3 11 3 3 3 10 10 28 4 4 4 11 11 30 6 6 6 8 8 32 7 7 7 9 9 34 6 6 6 17 17 18 5 5 5 16 16 37 3 3 3 39 39 40 7 7 7 21 21 42 13 13 13 17 17 44 12 12 16 12 12 12 19 19 46 18 18 18 22 22 49 17 17 22 15 15 23 2 2 19 21 21 21 52 52 53 21 21 55 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 48 7 8 14 8 14 14 5 9 25 9 25 25 6 13 26 13 26 26 10 12 27 12 27 27 3 11 15 11 15 15 10 28 29 28 29 29 11 30 31 30 31 31 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120.7007 113.075 108.4897 109.947 108.9528 109.1989 106.9888 111.449 111.8442 109.9011 108.8703 107.5644 107.0226 123.6404 120.509 115.7488 117.8508 120.5721 121.5691 122.2277 121.9613 115.7302 111.4583 110.822 110.573 108.0926 109.2155 106.5203 121.8255 121.6213 116.5529 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D194 D195 D196 D197 48 48 48 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 10 10 10 27 27 27 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 11 11 11 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 18 18 36 36 6 6 6 17 17 17 36 36 36 5 5 5 37 37 37 38 38 38 7 7 42 42 43 43 13 13 44 44 45 45 12 12 16 16 12 12 12 46 46 46 47 47 47 18 18 49 49 50 50 17 17 51 51 15 15 15 24 24 24 15 15 23 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 3 11 15 5 9 25 5 9 25 5 9 25 1 11 15 1 11 15 1 11 15 10 28 29 10 28 29 10 28 29 39 40 41 39 40 41 39 40 41 6 13 26 6 13 26 6 13 26 11 30 31 11 30 31 11 30 31 10 12 27 10 12 27 10 12 27 16 37 38 16 37 38 16 37 38 8 32 33 8 32 33 8 32 33 17 18 36 17 18 36 17 18 36 9 34 35 9 34 35 9 34 35 21 42 43 21 42 43 21 42 43 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 16 20 16 20 16 20 19 46 47 19 46 47 19 46 47 17 44 45 17 44 45 17 44 45 23 24 23 24 23 24 12 20 12 20 12 20 22 51 22 51 22 49 50 22 49 50 22 49 50 2 20 2 20 2 20 2 19 2 19 52 53 54 52 53 54 55 56 55 -74.0446 173.6781 51.275 175.6141 45.0481 -68.1631 -60.1304 169.3036 56.0924 60.9523 -69.6137 177.1751 -153.1951 -39.0091 83.6979 89.3945 -156.4195 -33.7124 -35.3695 78.8165 -158.4764 55.9121 -63.9894 177.7113 169.2427 49.3412 -68.9582 -66.7958 173.3026 55.0033 62.025 -179.4146 -59.4005 -48.1403 70.42 -169.5658 -177.6821 -59.1218 60.8923 57.9872 -179.9136 -60.769 -179.4754 -57.3762 61.7685 -58.8446 63.2546 -177.6008 -33.3653 -154.6778 85.9948 -160.4723 78.2152 -41.1122 79.5983 -41.7141 -161.0415 -52.0205 -178.0636 65.449 -175.5886 58.3682 -58.1192 66.9934 -59.0497 -175.5371 179.6327 58.4584 -59.1372 -58.5883 -179.7626 62.6417 59.5603 -61.614 -179.2096 51.2613 -71.7768 172.1907 177.5331 54.495 -61.5375 -65.5176 171.4443 55.4118 -50.2754 -175.584 66.1554 -176.7466 57.9448 -60.3158 65.9079 -59.4007 -177.6613 137.7753 16.8396 -100.1673 19.2931 -101.6426 141.3505 -102.8926 136.1717 19.1648 68.1432 -54.4826 -169.386 -166.6766 70.6976 -44.2058 -49.8696 -172.4954 72.6012 -53.5657 68.9626 -175.2798 67.5332 -169.9385 -54.1809 -176.5813 -54.053 61.7046 8.2787 126.7965 -112.9991 129.8461 -111.6361 8.5684 -110.6446 7.8732 128.0777 44.7478 -137.4396 169.9205 -12.2669 -71.312 106.5007 167.9346 46.9565 -69.7302 42.8479 -78.1302 165.1831 -75.0499 163.9721 47.2854 52.2842 -66.9134 176.6798 174.1022 54.9047 -61.5022 -68.7301 172.0724 55.6656 -66.8493 114.1678 54.9367 -124.0461 170.4601 -8.5228 -46.291 135.8577 72.7923 -105.059 -171.2281 10.9206 -6.8737 176.9554 170.8576 -5.3133 -55.144 -177.2756 64.0033 65.5713 -56.5603 -175.2814 -177.8961 59.9723 -58.7488 -147.3509 35.859 -23.5186 159.6913 92.1202 -84.6699 177.677 -5.5235 -5.9854 170.8141 -177.1422 -56.7123 61.1722 1.8299 122.2599 -119.8557 -0.7518 179.0443 -179.6963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 AuxInfo=1/0/N:24,23,14,16,19,13,18,10,9,8,11,20,15,21,17,22,12,6,5,4,3,7,2,1/CRV:1.3,12.3,14.3,15.3,16.3,23.1/rA:56OO1CCCCCCCCCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s17;s15;s2s19s20;s21;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6140300 0.1073733 0.1041256 -9.91615 -9.90819 -9.90621 -9.90617 -9.90452 -9.90151 -9.90062 -9.89785 -9.89733 -9.89673 -9.89660 -9.89544 -9.89377 -9.89354 -9.88621 -9.88000 -9.87825 -9.87417 -9.87297 -0.96202 -0.94345 -0.79970 -0.77788 -0.74239 -0.72921 -0.72513 -0.70061 -0.67543 -0.66232 -0.64978 -0.63997 -0.61360 -0.61214 -0.58469 -0.57540 -0.56131 -0.53989 -0.52609 -0.50422 -0.50095 -0.48482 -0.47616 -0.46303 -0.44750 -0.43524 -0.42982 -0.41710 -0.41531 -0.40659 -0.40518 -0.39978 -0.39568 -0.39005 -0.38449 -0.37199 -0.36551 -0.36369 -0.35967 -0.35360 -0.35115 -0.34951 -0.34345 -0.34082 -0.33589 -0.32478 -0.31722 -0.31486 -0.31193 -0.31135 -0.30520 -0.30238 -0.30092 -0.29496 -0.29377 -0.28938 -0.28628 -0.27530 -0.27034 -0.26237 -0.25253 -0.24511 -0.22980 -0.22525 -0.20095 -0.18431 -0.07494 -0.01286 0.02331 0.03739 0.06535 0.07359 0.07556 0.08112 0.08512 0.09232 0.09917 0.10236 0.10986 0.11300 0.11651 0.11872 0.12329 0.12563 0.12979 0.13044 0.13405 0.13582 0.13985 0.14188 0.14542 0.14750 0.15505 0.15798 0.16007 0.16385 0.16709 0.16832 0.17249 0.17745 0.17953 0.18287 0.18756 0.19171 0.19285 0.19619 0.20387 0.20730 0.21097 0.22002 0.22621 0.22689 0.23061 0.23227 0.23594 0.24203 0.24301 0.24417 0.25142 0.25439 0.26051 0.26560 0.27727 0.27861 0.28175 0.28578 0.29175 0.29817 0.30184 0.30833 0.31707 0.32094 0.32198 0.33234 0.34008 0.34175 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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 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 55 H 1S 2S 56 H 1S 2S 1 -3.5910 1.1625 -1.5681 4.0873 -197.3346 -137.4843 -149.0525 -3.1750 -12.1223 -1.7596 -36.0441 23.8061 12.2380 -3.1750 -12.1223 -1.7596 -295.7756 2.7003 6.6855 16.2593 20.9571 -68.6924 19.4416 -4.9931 -2.4174 10.9893 -14421.8238 -1521.0518 -1152.5846 31.7743 -487.3542 -10.9273 -28.3485 102.0208 -34.8619 -2047.9588 -2263.9072 -435.7447 -58.2847 66.0136 49.5236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,14,16,19,13,18,10,9,8,11,20,15,21,17,22,12,6,5,4,3,7,2,1/CRV:1.3,12.3,14.3,15.3,16.3,23.1/rA:56OO1CCCCCCCCCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s17;s15;s2s19s20;s21;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5689229 0.1062596 0.1040170 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= 287 288 288 288 289 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18764 LenP2D= 58520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 289 289 290 290 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.01740335007 -1006.22716011407 -0.209756763993 -1006.48888718220 -0.261727068130 -1003.68403491701 2.804852265186 -1006.27418807213 -2.590153155121 -1006.57346291781 -0.299274845678 -1006.58676966031 -0.013306742504 -1006.58746358179 -0.000693921479 -1006.58761503091 -0.000151449121 -1006.58761890242 -0.000003871507 -1006.58743052821 0.000188374214 -1006.58744373775 -0.000013209549 -1006.58744328473 0.000000453027 -1006.58744383521 -0.000000550478 -1006.58744384894 -0.000000013730 -1006.58744384995 -0.000000001011 -1006.58744385011 -0.000000000162 -1006.58744385013 -0.000000000021 -1006.58744385 18 1.002317866608e+03 -6.733835672902e+03 2.528452379385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. -1.41282251e+00 4.57368947e-01 -6.16945431e-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 56 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 1 1 -0.019928805 -0.001627752 -0.019134682 0.075375306 -0.010672117 0.031718192 -0.001199494 -0.004565234 0.011914488 0.000987721 0.001693031 -0.005511046 -0.002717638 -0.002422870 0.009818662 -0.000138122 -0.001168291 -0.008055264 0.007124141 -0.001285566 -0.000996341 -0.003778694 0.003184601 0.002104846 0.003664578 -0.006689625 0.000608450 0.002380689 0.007102393 0.002639359 -0.004819314 -0.007700293 0.000828957 0.001170864 0.006675008 0.003150483 -0.004728980 -0.004280262 -0.004722233 0.001160779 -0.009153429 -0.005104948 0.007366101 -0.000888808 0.012054695 0.003159073 -0.013250580 -0.001060387 -0.014309208 -0.003260675 -0.007742007 -0.002840752 0.006772850 -0.003735966 0.001669697 0.011987607 0.001096542 0.020844257 0.001059186 0.010151427 0.004137283 0.012079408 -0.009526030 -0.060359317 0.010691593 -0.027442540 -0.011768283 -0.003738034 -0.009893445 -0.002904242 -0.012289604 0.015394871 0.000339360 0.001719378 -0.004352572 0.001508743 -0.002371836 0.005345020 0.000108097 -0.001165816 -0.003176479 0.001083594 -0.001172863 0.000766471 -0.000445329 0.003894236 -0.001555634 0.000720903 -0.002406622 0.001103873 0.001808049 0.000815963 -0.002652746 0.001320367 -0.000769875 -0.000927223 -0.001409479 -0.000403960 0.000020909 0.000932629 0.002600005 0.001282903 0.000479587 0.001592238 0.001207330 -0.002782646 0.000423515 0.003539212 0.000411714 -0.000008218 -0.001097519 0.000002555 0.002373204 0.001500410 -0.001132517 -0.001480461 -0.001386415 -0.001494775 0.006768695 -0.001742674 0.003317215 0.002006130 -0.002455648 0.000996076 0.002007308 -0.002996690 -0.002863175 -0.001351209 -0.000677092 -0.003182273 0.001225064 -0.000261344 0.001903010 0.003357612 -0.000711723 -0.000360638 -0.002258992 -0.000415552 0.001335015 -0.001216831 -0.000341162 0.001375703 0.015657103 0.000726306 0.001012929 -0.003721727 0.000160467 -0.001754403 -0.001846248 -0.002002378 -0.000290332 -0.005513965 0.000339007 -0.003798560 -0.002326598 0.004623852 0.000087674 0.008014381 0.000350156 0.000597661 0.001254657 0.001751388 0.014962337 -0.001467762 0.004685587 -0.014336733 -0.002479042 0.000793874 0.075375306 0.009897375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.60468705534 -1006.60474413403 -0.000057078689 -1006.60474345426 0.000000679770 -1006.60474463624 -0.000001181977 -1006.60474469632 -0.000000060083 -1006.60474471721 -0.000000020891 -1006.60474472156 -0.000000004349 -1006.60474472169 -0.000000000128 -1006.60474472167 0.000000000018 -1006.60474472 9 1.001269168501e+03 -6.689314654117e+03 2.506764845163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758526 -18.737762 -9.973733 -9.959277 -9.932748 -9.920433 -9.914939 -9.912201 -9.911078 -9.909017 -9.905749 -9.904630 -9.903822 -9.901333 -9.901311 -9.900864 -9.900141 -9.899783 -9.899137 -9.892176 -9.886044 -9.884990 -9.883721 -9.879808 -0.929460 -0.927375 -0.795640 -0.774591 -0.738712 -0.727146 -0.722182 -0.696989 -0.674019 -0.660554 -0.647995 -0.639249 -0.613849 -0.612390 -0.583639 -0.576222 -0.560776 -0.539937 -0.523547 -0.504928 -0.500347 -0.479380 -0.475111 -0.461839 -0.442941 -0.432910 -0.426759 -0.416239 -0.412715 -0.409834 -0.403049 -0.401375 -0.393233 -0.389026 -0.381582 -0.371520 -0.364209 -0.363171 -0.359494 -0.351695 -0.349490 -0.344976 -0.343495 -0.337742 -0.335017 -0.325594 -0.319843 -0.316975 -0.313260 -0.309449 -0.307234 -0.304148 -0.301232 -0.297210 -0.293107 -0.289003 -0.285650 -0.276057 -0.269497 -0.267691 -0.259621 -0.248783 -0.227803 -0.223971 -0.205562 -0.184977 -0.083817 -0.021455 0.016622 0.032540 0.067291 0.070487 0.073490 0.075809 0.081637 0.089160 0.095543 0.099524 0.105445 0.109921 0.112813 0.116390 0.121269 0.123208 0.124611 0.127190 0.130380 0.131671 0.136143 0.139249 0.140369 0.144385 0.150643 0.151482 0.156448 0.157818 0.161371 0.164742 0.167120 0.173661 0.175471 0.178770 0.182900 0.186722 0.188423 0.190983 0.196663 0.201453 0.207876 0.211919 0.217586 0.221967 0.224203 0.225947 0.228289 0.232467 0.237248 0.237600 0.239171 0.247650 0.254627 0.256612 0.268049 0.273721 0.277694 0.281315 0.287252 0.289570 0.298710 0.303468 0.309114 0.312682 0.318597 0.326579 0.330723 0.333355 0.344664 0.345752 0.350558 0.355375 0.359888 0.361309 0.366109 0.370743 0.382552 0.389155 0.389434 0.399191 0.403690 0.413111 0.418524 0.428035 0.432209 0.436324 0.441043 0.452407 0.453908 0.457318 0.459018 0.464406 0.475866 0.477848 0.486148 0.498720 0.507013 0.515728 0.520555 0.522277 0.526006 0.533348 0.538030 0.542540 0.555732 0.562234 0.568165 0.575697 0.583445 0.590472 0.602728 0.612840 0.634943 0.639616 0.643956 0.661285 0.669390 0.685061 0.698967 0.717213 0.730020 0.753727 0.767417 0.768575 0.804790 0.812045 0.825916 0.840214 0.850861 0.860139 0.871748 0.880144 0.885814 0.894196 0.912160 0.922419 0.927796 0.942115 0.948856 0.961155 0.964305 0.969818 0.990448 0.996361 1.009610 1.016897 1.019928 1.042105 1.050078 1.057157 1.066640 1.081975 1.093167 1.100549 1.108589 1.121517 1.130410 1.133870 1.141764 1.149356 1.163242 1.172966 1.175667 1.184258 1.198102 1.220607 1.225391 1.235930 1.250009 1.254748 1.266222 1.270173 1.288790 1.290345 1.315146 1.329386 1.331597 1.373736 1.403693 1.413631 1.429608 1.488283 1.510322 1.551863 1.649078 1.655745 1.715845 1.814710 22.373473 22.433237 22.494445 22.538318 22.587220 22.591558 22.604425 22.612712 22.627033 22.646442 22.651674 22.667276 22.673794 22.686124 22.688310 22.706644 22.715046 22.721669 22.736986 22.748987 22.761426 22.762370 41.567977 41.583497 29.117113 29.117320 15.956656 15.960631 15.955360 15.957000 15.957176 15.957965 15.957884 15.956109 15.956925 15.957302 15.955424 15.956835 15.952794 15.956409 15.957027 15.955445 15.956621 15.957384 15.956230 15.955682 15.955843 15.955607 2.621749 2.487477 1.315379 1.399995 1.456622 1.383152 1.407752 1.439554 1.491269 1.531982 1.468437 1.448384 1.458730 1.442011 1.435446 1.412462 1.334432 1.473214 1.364199 1.352412 1.340754 1.455363 1.346096 1.118779 1.143048 0.974319 1.203043 1.129547 1.103326 1.061583 1.060757 1.068219 1.299500 1.096798 1.203734 1.176027 1.190502 1.171720 1.178833 1.354229 1.466079 1.177245 1.344136 1.315093 1.166783 1.238358 1.199229 1.319252 1.362532 1.470687 1.417509 1.280116 1.435312 1.328098 1.255559 1.333804 1.440317 1.268188 1.243326 1.581526 1.706550 1.507319 1.532437 1.514781 1.722478 2.328293 1.801177 1.339694 1.620108 1.375351 1.119755 1.297746 1.120685 1.172995 1.197436 1.192258 1.137100 1.227386 1.181579 1.099041 1.217259 1.079943 1.113410 1.134038 1.207995 1.181725 1.335063 1.279216 1.301267 1.145119 1.197707 1.225832 1.374591 1.269398 1.312275 1.207495 1.219782 1.165487 1.353813 1.273832 1.187122 1.211808 1.195839 1.402560 1.416368 1.279593 1.457186 1.379406 1.377730 1.203249 1.399017 1.469251 1.546476 1.217729 1.564699 1.481540 1.450640 1.414942 1.371858 1.638868 1.548777 1.583758 1.499677 1.631959 1.487448 1.566433 1.663970 1.592346 1.395944 1.544503 1.483452 1.506799 1.428733 1.829717 1.976214 1.826715 1.762491 1.758019 1.720137 1.832268 2.095160 1.841937 2.036861 2.036254 1.960488 1.954257 2.088926 2.108173 2.005022 1.931403 2.346225 1.942760 1.949709 2.285343 2.210054 2.267315 2.136330 2.016508 1.876923 1.940030 1.809510 2.068726 2.090610 2.258393 2.378781 2.194138 2.160917 1.914194 2.125724 2.245731 2.149487 2.282556 2.237184 2.491595 2.784378 2.188716 2.544520 2.088120 1.932154 2.093750 2.027041 1.997904 1.925760 2.063362 2.231615 2.166666 2.098749 2.131481 2.215978 2.095063 2.140967 2.320611 2.508707 2.476615 2.270155 2.225996 2.760898 2.659147 2.652829 2.797605 2.746713 2.854298 2.712123 2.854235 3.007057 3.074224 3.042446 2.898577 2.925310 2.946897 2.994562 2.860278 2.973497 2.947894 3.001858 2.998998 2.962856 2.840407 2.688371 2.941813 2.808451 2.706538 2.907308 2.682473 2.709442 2.751346 2.733519 2.843607 2.698592 2.719201 2.773619 2.734521 2.719903 2.796462 2.716439 2.734317 2.846067 2.815584 2.736159 2.722640 2.767988 2.873164 2.830687 2.836312 2.786134 2.941869 2.835267 2.891187 2.941123 3.047985 3.065982 3.271873 3.390669 3.600771 4.781507 5.197361 57.417392 57.410248 57.415051 57.409965 57.414726 57.408622 57.414369 57.404563 57.394977 57.403696 57.399712 57.384233 57.384049 57.401531 57.389609 57.391169 57.385780 57.391659 57.389327 57.395555 57.399996 57.396482 105.843168 105.843598 1.001269168501D+03 PT9845.600S 2018-02-10T04:31:20.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S 1.13228 0.85944 0.93920 0.92515 1.23233 1.03466 1.20197 0.44854 0.24304 0.43050 1.13244 0.85922 0.97329 0.83964 1.07559 1.35449 0.97542 0.22307 0.43862 0.32205 1.17435 0.81378 0.71742 0.53162 0.85553 0.86680 0.86017 -0.08434 -0.01801 -0.09298 1.17433 0.81391 0.71722 0.60695 0.87309 0.85536 0.88955 0.05689 0.03236 0.15024 1.17429 0.81393 0.71724 0.60571 0.87310 0.86373 0.89193 0.03005 0.03818 0.09635 1.17433 0.81396 0.72031 0.57737 0.85387 0.86848 0.89079 0.00974 0.03774 0.12428 1.17450 0.81370 0.73881 0.54134 0.82665 0.87457 0.79649 -0.00637 0.07244 -0.06070 1.17426 0.81407 0.71899 0.66647 0.86818 0.89321 0.91073 0.10321 0.15686 0.23625 1.17425 0.81416 0.71998 0.64721 0.85753 0.89872 0.91831 0.09872 0.17905 0.26033 1.17425 0.81410 0.71798 0.66896 0.86874 0.88796 0.91319 0.09122 0.18304 0.21109 1.17424 0.81409 0.71908 0.64976 0.88801 0.84703 0.94357 0.13180 0.09442 0.24781 1.17428 0.81391 0.71758 0.64269 0.87835 0.86568 0.89346 0.09324 0.01365 0.16762 1.17425 0.81413 0.71938 0.66609 0.86630 0.89831 0.90886 0.06943 0.17657 0.22303 1.17419 0.81420 0.72148 0.71666 0.93199 0.92537 0.87339 0.24363 0.27436 0.15392 1.17425 0.81402 0.72201 0.71282 0.89148 0.90455 0.89298 0.14062 0.23236 0.19241 1.17422 0.81412 0.71943 0.69117 0.88989 0.88990 0.91230 0.15206 0.16447 0.24910 1.17447 0.81378 0.76356 0.36106 0.92744 0.90523 0.72129 -0.15142 -0.21377 0.12250 1.17426 0.81419 0.72063 0.63712 0.86717 0.90004 0.90306 0.05878 0.20407 0.18882 1.17423 0.81411 0.72293 0.65570 0.88262 0.89104 0.92135 0.10279 0.16309 0.23011 1.17433 0.81389 0.74364 0.63070 0.92142 0.92159 0.80431 0.13644 0.23007 0.23866 1.17445 0.81394 0.76011 0.33145 0.88574 0.81142 0.86551 -0.26203 0.06584 -0.05710 1.17456 0.81385 0.79397 0.32328 0.85260 0.93811 0.70921 0.05711 0.03884 0.13733 1.17416 0.81425 0.72262 0.74218 0.89360 0.91640 0.94090 0.17557 0.23756 0.25201 1.17436 0.81415 0.74784 0.61069 0.93780 0.84031 0.87846 0.34104 0.24714 0.20094 0.51474 0.26013 0.51515 0.25390 0.51344 0.24808 0.51799 0.25864 0.51752 0.28454 0.51853 0.26150 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75853 -18.73776 -9.97373 -9.95928 -9.93275 -9.92043 -9.91494 -9.91220 -9.91108 -9.90902 -9.90575 -9.90463 -9.90382 -9.90133 -9.90131 -9.90086 -9.90014 -9.89978 -9.89914 -9.89218 -9.88604 -9.88499 -9.88372 -9.87981 -0.92946 -0.92738 -0.79564 -0.77459 -0.73871 -0.72715 -0.72218 -0.69699 -0.67402 -0.66055 -0.64800 -0.63925 -0.61385 -0.61239 -0.58364 -0.57622 -0.56078 -0.53994 -0.52355 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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 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 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S 1.13236 0.85937 0.94460 0.93406 1.21134 1.00588 1.21602 0.45166 0.23579 0.45942 1.13255 0.85914 0.97665 0.86703 1.04252 1.33644 0.98164 0.25921 0.45169 0.32880 1.17438 0.81381 0.71602 0.55358 0.84870 0.86156 0.85577 -0.08585 -0.03243 -0.08761 1.17433 0.81391 0.71695 0.61365 0.86711 0.85448 0.89424 0.05152 0.03304 0.13431 1.17431 0.81394 0.71730 0.61125 0.86869 0.85869 0.89474 0.02735 0.03345 0.12755 1.17436 0.81397 0.72006 0.58737 0.84363 0.86430 0.89372 0.01065 0.03607 0.12648 1.17458 0.81371 0.73580 0.57274 0.81090 0.85086 0.80220 -0.01320 0.06695 -0.03542 1.17428 0.81408 0.71788 0.68077 0.86011 0.89066 0.90988 0.11414 0.15260 0.22363 1.17428 0.81417 0.71964 0.65202 0.84876 0.89410 0.91595 0.10209 0.17898 0.25456 1.17428 0.81413 0.71818 0.66984 0.86292 0.88548 0.91190 0.09167 0.18031 0.21617 1.17427 0.81411 0.71875 0.65769 0.88222 0.84326 0.94039 0.13748 0.10096 0.24125 1.17431 0.81392 0.71776 0.64568 0.86844 0.85907 0.89797 0.08693 0.01238 0.16496 1.17428 0.81414 0.72014 0.66181 0.85674 0.89637 0.90869 0.06496 0.17224 0.22196 1.17422 0.81422 0.72094 0.72377 0.92416 0.92570 0.86382 0.22110 0.27762 0.15475 1.17427 0.81404 0.72108 0.71747 0.88862 0.90483 0.88095 0.16090 0.25307 0.16803 1.17424 0.81413 0.71984 0.69801 0.88149 0.88722 0.91377 0.14606 0.16054 0.24364 1.17453 0.81382 0.76240 0.40214 0.89335 0.89963 0.73185 -0.10099 -0.19426 0.08253 1.17427 0.81421 0.72061 0.64448 0.85907 0.89383 0.91109 0.05678 0.18816 0.20280 1.17425 0.81413 0.72253 0.66443 0.87606 0.89014 0.91869 0.10429 0.16934 0.20962 1.17438 0.81393 0.74456 0.63458 0.89516 0.91807 0.81105 0.14900 0.20868 0.22814 1.17451 0.81398 0.76024 0.35666 0.87657 0.81278 0.84368 -0.24735 0.04247 -0.01431 1.17465 0.81390 0.79269 0.35035 0.82418 0.91827 0.71531 0.06135 0.03586 0.13384 1.17421 0.81428 0.72328 0.74430 0.88107 0.90973 0.93782 0.17131 0.23030 0.25260 1.17442 0.81419 0.74798 0.62543 0.92811 0.83493 0.85814 0.33055 0.23614 0.20720 0.51744 0.27266 0.51683 0.25009 0.51429 0.26288 0.51726 0.25886 0.51450 0.28866 0.51681 0.26336 0.51572 0.26203 0.51532 0.27090 0.51729 0.25986 0.51116 0.24694 0.51353 0.24840 0.51002 0.25824 0.51595 0.25563 0.51346 0.26772 0.51329 0.24343 0.51083 0.27062 0.51558 0.27415 0.51143 0.28015 0.51474 0.26681 0.50820 0.27215 0.51371 0.24873 0.51248 0.27278 0.51647 0.26018 0.49122 0.18776 0.50908 0.24766 0.50706 0.26802 0.51111 0.23198 0.51113 0.26948 0.50861 0.28251 0.50397 0.22536 0.51451 0.26539 0.51340 0.26556 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 56 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 H H -0.450497 -0.235669 0.382076 -0.153532 -0.127270 -0.070620 0.220886 -0.538038 -0.554573 -0.524872 -0.510401 -0.241394 -0.491333 -0.800304 -0.683257 -0.638948 0.535009 -0.465307 -0.543482 -0.577536 0.580764 0.179614 -0.838901 -0.757086 0.209897 0.233084 0.222835 0.223877 0.196845 0.219831 0.222243 0.213783 0.222843 0.241905 0.238067 0.231745 0.228414 0.218828 0.243285 0.218544 0.210267 0.208422 0.218450 0.219656 0.237560 0.214739 0.223359 0.321021 0.243264 0.224919 0.256910 0.219390 0.208880 0.270665 0.220099 0.221042 0.00000 -1.52857372e+00 3.88709923e-01 -6.90043777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8852 0.9880 -1.7539 4.3758 -196.9224 -137.0237 -152.2476 -2.8897 -18.4400 -0.7303 -34.8578 25.0409 9.8170 -2.8897 -18.4400 -0.7303 -309.0664 3.7448 -4.1991 16.4376 21.0066 -84.8323 11.2564 -9.1185 -2.0765 4.1001 -14343.9088 -1535.8114 -1322.5760 11.2633 -842.9869 -39.9539 2.2722 -22.3863 5.5741 -2045.6480 -2375.1571 -466.4149 -34.6647 35.0869 51.7130 0 -1006.6047447 5.905E-9 4.293E-5 -25.9159381,18.6172724,7.2986657,-2.1483878,-13.7096542,-0.5429805 C01 [X(C22H32O2)] -1.5285737 0.3887099 -0.6900438 @ 0.000090121 0.000126879 -0.000031493 0.000048376 0.000024626 0.000028842 -0.000029759 -0.000029197 0.000021796 0.000004398 0.000005913 0.000001404 -0.000042692 0.000041850 -0.000070819 0.000104070 0.000001139 0.000010797 0.000102776 -0.000053808 -0.000026454 -0.000040130 0.000002716 -0.000044682 -0.000017983 -0.000019248 0.000019311 0.000008613 0.000002858 0.000026488 0.000007312 0.000003146 -0.000027523 -0.000129966 -0.000043660 0.000028270 0.000025773 -0.000060564 0.000031240 -0.000001283 0.000072948 -0.000062718 -0.000053544 0.000090421 0.000036221 0.000018876 0.000034998 -0.000004506 -0.000043462 0.000032080 -0.000025995 -0.000035185 0.000041676 -0.000004419 0.000127078 -0.000060990 0.000108944 0.000119193 0.000008447 0.000056020 0.000006834 -0.000064723 0.000030906 -0.000135247 -0.000105624 -0.000111218 -0.000073089 -0.000008170 -0.000057074 0.000002705 -0.000078449 0.000076126 -0.000000976 0.000002197 0.000054866 -0.000010512 -0.000018609 0.000010195 -0.000006743 0.000000786 0.000010314 -0.000001765 0.000017073 0.000008856 0.000016337 -0.000022045 0.000017387 -0.000017142 0.000040497 -0.000031706 -0.000010093 -0.000015616 -0.000024924 0.000004057 0.000025867 0.000024398 0.000000326 -0.000003524 -0.000008354 0.000018497 -0.000022107 0.000016322 0.000003195 -0.000018954 -0.000022524 0.000036987 0.000006061 -0.000020353 -0.000019598 0.000005676 0.000009438 -0.000004863 -0.000011980 -0.000036072 0.000005815 0.000017031 -0.000010791 -0.000003171 -0.000047384 0.000025662 -0.000056811 -0.000014233 0.000016492 0.000048981 -0.000019810 0.000022555 0.000036917 0.000001361 0.000010611 0.000001259 -0.000017403 0.000008203 -0.000010741 -0.000010912 -0.000011847 0.000008736 -0.000004808 -0.000020228 -0.000010678 0.000004350 0.000023887 -0.000058553 -0.000051612 -0.000025734 -0.000019496 -0.000024822 -0.000037829 -0.000014939 0.000022881 -0.000014365 -0.000018293 0.000042139 -0.000001548 0.000024922 0.000027690 -0.000005461 -0.000010921 -0.000030025 0.000005990 0.000004105 0.000050602 0.000062336 -0.000063104 0.000047345 -0.000033274 0.000064485 0.000057023 -0.000031968 296.2341999999998 AuxInfo=1/0/N:24,23,14,16,19,13,18,10,9,8,11,20,15,21,17,22,12,6,5,4,3,7,2,1/CRV:1.3,12.3,14.3,15.3,16.3,23.1/rA:56OO1CCCCCCCCCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s17;s15;s2s19s20;s21;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250791 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,14,16,19,13,18,10,9,8,11,20,15,21,17,22,12,6,5,4,3,7,2,1/CRV:1.3,12.3,14.3,15.3,16.3,23.1/rA:56OO1CCCCCCCCCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s17;s15;s2s19s20;s21;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11184.inp" -scrdir="/scratch/" chk=000250791-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250791 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 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000388 0.000104 0.078651 0.019288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.6758987261 304 704 304 90 90 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 56 56 56 1.00e+00 60 F C22H32O2 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,14,16,19,13,18,10,9,8,11,20,15,21,17,22,12,6,5,4,3,7,2,1/CRV:1.3,12.3,14.3,15.3,16.3,23.1/rA:56OO1CCCCCCCCCCCCCCC3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s7;s13;s12s16;s12;s18;s17;s15;s2s19s20;s21;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s1;s19;s19;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5689230 0.1062596 0.1040170 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= 21736 NPrTT= 108480 LenC2= 18764 LenP2D= 58520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 285 286 286 286 286 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.05946570458 -1006.25591418937 -0.196448484787 -1006.44315356495 -0.187239375584 -1002.98866181154 3.454491753411 -1006.23459891578 -3.245937104241 -1006.59244259678 -0.357843680997 -1006.60357785165 -0.011135254875 -1006.60487453497 -0.001296683314 -1006.60493952300 -0.000064988027 -1006.60495000596 -0.000010482961 -1006.60471487096 0.000235134996 -1006.60472601946 -0.000011148496 -1006.60472375014 0.000002269313 -1006.60472625210 -0.000002501960 -1006.60472634203 -0.000000089923 -1006.60472634339 -0.000000001368 -1006.60472634362 -0.000000000226 -1006.60472634367 -0.000000000054 -1006.60472634375 -0.000000000080 -1006.60472634 19 1.001269261622e+03 -6.689314768285e+03 2.506764881593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 3.87D+02 1.12D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.71D+02 3.51D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.17D-01 4.80D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.15D-04 6.66D-04. 78 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 8.43D-09 5.38D-06. 4 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 6.58D-13 4.28D-08. 1 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.48D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 755 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.667 4.312 214.215 -14.370 8.163 192.061 458.589 5.366 373.875 -58.987 28.169 371.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11878.700S 2018-02-10T05:21:07.000+01:00 -18.75853 -18.73775 -9.97372 -9.95929 -9.93273 -9.92042 -9.91495 -9.91219 -9.91109 -9.90901 -9.90575 -9.90462 -9.90384 -9.90133 -9.90130 -9.90087 -9.90014 -9.89977 -9.89913 -9.89218 -9.88604 -9.88500 -9.88372 -9.87981 -0.92945 -0.92738 -0.79564 -0.77459 -0.73872 -0.72715 -0.72218 -0.69699 -0.67402 -0.66056 -0.64800 -0.63925 -0.61385 -0.61239 -0.58364 -0.57622 -0.56077 -0.53994 -0.52354 -0.50493 -0.50035 -0.47938 -0.47512 -0.46183 -0.44294 -0.43291 -0.42676 -0.41623 -0.41272 -0.40984 -0.40305 -0.40137 -0.39323 -0.38903 -0.38158 -0.37152 -0.36421 -0.36317 -0.35949 -0.35170 -0.34949 -0.34498 -0.34350 -0.33774 -0.33502 -0.32559 -0.31984 -0.31697 -0.31326 -0.30945 -0.30723 -0.30415 -0.30123 -0.29721 -0.29311 -0.28900 -0.28565 -0.27606 -0.26950 -0.26769 -0.25962 -0.24878 -0.22780 -0.22397 -0.20557 -0.18497 -0.08381 -0.02146 0.01664 0.03254 0.06729 0.07049 0.07350 0.07581 0.08164 0.08916 0.09554 0.09952 0.10545 0.10992 0.11281 0.11639 0.12127 0.12320 0.12462 0.12719 0.13038 0.13167 0.13614 0.13925 0.14037 0.14438 0.15064 0.15148 0.15644 0.15782 0.16137 0.16474 0.16712 0.17365 0.17547 0.17877 0.18289 0.18672 0.18842 0.19098 0.19666 0.20146 0.20788 0.21192 0.21759 0.22196 0.22420 0.22594 0.22830 0.23246 0.23725 0.23760 0.23916 0.24765 0.25463 0.25661 0.26805 0.27372 0.27769 0.28132 0.28725 0.28957 0.29871 0.30348 0.30911 0.31268 0.31861 0.32658 0.33072 0.33337 0.34467 0.34577 0.35057 0.35539 0.35989 0.36133 0.36610 0.37074 0.38256 0.38917 0.38943 0.39919 0.40370 0.41311 0.41852 0.42804 0.43222 0.43634 0.44105 0.45241 0.45391 0.45730 0.45901 0.46440 0.47587 0.47786 0.48615 0.49873 0.50703 0.51573 0.52055 0.52228 0.52600 0.53335 0.53801 0.54254 0.55572 0.56224 0.56817 0.57571 0.58344 0.59050 0.60273 0.61284 0.63494 0.63962 0.64395 0.66127 0.66937 0.68505 0.69896 0.71721 0.73002 0.75372 0.76746 0.76858 0.80479 0.81205 0.82592 0.84022 0.85087 0.86014 0.87174 0.88013 0.88582 0.89419 0.91216 0.92241 0.92778 0.94211 0.94886 0.96116 0.96430 0.96981 0.99043 0.99636 1.00962 1.01689 1.01992 1.04210 1.05008 1.05716 1.06663 1.08198 1.09316 1.10055 1.10858 1.12151 1.13041 1.13387 1.14177 1.14936 1.16325 1.17296 1.17566 1.18426 1.19810 1.22060 1.22539 1.23593 1.25000 1.25474 1.26622 1.27017 1.28880 1.29034 1.31515 1.32939 1.33158 1.37374 1.40369 1.41362 1.42960 1.48828 1.51032 1.55187 1.64909 1.65575 1.71586 1.81469 22.37348 22.43323 22.49445 22.53833 22.58723 22.59156 22.60443 22.61271 22.62703 22.64644 22.65168 22.66729 22.67380 22.68612 22.68831 22.70663 22.71504 22.72167 22.73700 22.74899 22.76142 22.76237 41.56799 41.58349 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 56 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 H H -0.450410 -0.235716 0.381839 -0.153052 -0.127309 -0.070728 0.220132 -0.537927 -0.554834 -0.524708 -0.510127 -0.241475 -0.491088 -0.800248 -0.682989 -0.639171 0.535419 -0.465247 -0.543502 -0.577757 0.580678 0.179728 -0.839014 -0.756936 0.209795 0.233056 0.222834 0.223881 0.196796 0.219848 0.222290 0.213751 0.222829 0.241874 0.238037 0.231759 0.228378 0.218790 0.243272 0.218552 0.210271 0.208440 0.218467 0.219681 0.237558 0.214700 0.223339 0.321035 0.243249 0.224894 0.256942 0.219408 0.208911 0.270718 0.220078 0.221010 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.129374 -0.235716 0.381839 0.056743 0.105747 0.152106 0.220132 -0.117249 -0.112697 -0.088128 -0.030217 -0.009716 -0.043921 -0.128153 -0.256082 -0.181932 0.535419 -0.027208 -0.075359 -0.320815 0.580678 0.179728 -0.139978 -0.315848 0.00000 1.53749133e+00 -4.46584892e-01 -6.33170076e-01 3.05667030e+02 4.31242512e+00 2.14214589e+02 -1.43699313e+01 8.16277451e+00 1.92060920e+02 -12.0316 -7.7824 -0.0007 -0.0001 0.0004 4.8375 24.1635 39.8641 44.3997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0271 39.8436 44.2341 57.4585 79.1146 107.2102 113.8887 131.0781 146.9511 166.2076 183.4329 186.7522 205.9601 220.7392 235.2115 244.4522 259.2088 284.8247 294.3245 318.8513 324.0763 330.8850 340.4754 367.0062 369.0690 395.6453 408.2150 423.4439 428.8648 449.6356 467.1391 468.5944 471.6436 484.4267 517.8838 525.2784 552.2206 559.4054 611.2214 630.3111 637.4866 675.8062 695.9001 728.9684 756.5462 791.5195 808.2043 813.7271 820.1955 829.1464 849.2776 863.6825 880.4591 890.0383 898.3896 915.1241 930.0838 940.6975 961.6127 967.1253 972.4740 976.3570 983.4120 996.5843 1005.1490 1012.0449 1019.2538 1026.7472 1040.5279 1045.5532 1055.8752 1061.3976 1072.2364 1084.0423 1091.8973 1106.9803 1112.1707 1125.7662 1138.9175 1148.0464 1159.8439 1164.4221 1164.9639 1185.1973 1193.2548 1203.0316 1211.1571 1224.1182 1231.8551 1244.8859 1251.0185 1267.1782 1272.0061 1278.2566 1281.0453 1281.5448 1292.2617 1298.0860 1303.8127 1309.6332 1312.8200 1320.7442 1323.5705 1329.1416 1332.0057 1335.1547 1342.5971 1346.9650 1352.7382 1354.4611 1367.1773 1392.9998 1397.1765 1426.9811 1440.5878 1449.2560 1451.8043 1455.4296 1458.6323 1466.4372 1467.3754 1468.1404 1471.1333 1474.6713 1483.3038 1489.4595 1491.2017 1586.8993 1626.9436 1660.9335 2901.3152 2917.6361 2926.7883 2938.6231 2942.6433 2954.6716 2958.1963 2964.5924 2969.8353 2971.9806 2973.8540 2977.7738 2989.3913 3002.0258 3016.7289 3021.1176 3031.7139 3036.4608 3036.9638 3040.9034 3046.9010 3049.4444 3050.2855 3064.9649 3082.0234 3083.2420 3086.9709 3088.9436 3099.0683 3119.6375 3185.4024 3536.2081 5.7212 3.2228 3.5292 3.5891 2.7536 2.9998 3.3170 2.0130 3.3457 2.9139 3.4599 1.7777 2.0968 1.2785 2.2703 2.7481 2.3873 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