Gaussian 09 GINC-KIMIK2020 CBGUSER 000242863 EM64L-G09RevD.01 1-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 300.2228999999998 0 1 AuxInfo=1/0/N:19,14,24,15,17,22,13,20,12,11,21,8,18,23,16,10,6,5,7,4,9,1,2,3/CRV:6.3,8.3,11.3,13.3,14.3,15.3/rA:54OOOCCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s9;s10;s13;s16s17;s15;s16;s18;s20;s3s21s22;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s2;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20889.inp" -scrdir="/scratch/" chk=000242863.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 000242863 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 16 16 16 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 24 24 24 7 44 9 45 23 24 5 7 11 14 6 8 25 10 13 26 9 27 9 28 29 15 12 16 30 12 31 32 33 34 17 35 36 37 38 39 19 40 41 18 20 18 42 43 21 46 47 48 22 49 23 50 23 51 52 53 54 1.4579 0.997 1.493 0.9913 1.4169 1.465 1.5614 1.5609 1.5458 1.5516 1.5393 1.5467 1.1168 1.5624 1.5431 1.1114 1.5938 1.1074 1.5574 1.1051 1.1049 1.5459 1.5579 1.538 1.1165 1.5531 1.1113 1.1073 1.1077 1.1065 1.542 1.1067 1.1098 1.1023 1.104 1.105 1.5465 1.1079 1.1093 1.4328 1.4169 1.5282 1.1104 1.107 1.4142 1.1032 1.1089 1.1048 1.4162 1.0951 1.4181 1.096 1.4236 1.0929 1.1002 1.1077 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 23 5 5 5 7 7 11 4 4 4 6 6 8 5 5 5 10 10 13 1 1 1 4 4 9 5 5 5 9 9 28 2 2 2 7 7 8 6 6 6 12 12 16 4 4 4 12 12 31 10 10 10 11 11 33 6 6 6 17 17 35 4 4 4 37 37 38 9 9 9 19 19 40 10 10 18 13 13 13 18 18 42 16 16 17 15 15 15 46 46 47 16 16 22 18 18 23 20 20 23 3 3 21 3 3 3 52 52 53 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 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 44 45 24 7 11 14 11 14 14 6 8 25 8 25 25 10 13 26 13 26 26 4 9 27 9 27 27 9 28 29 28 29 29 7 8 15 8 15 15 12 16 30 16 30 30 12 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 19 40 41 40 41 41 18 20 20 18 42 43 42 43 43 17 21 21 46 47 48 47 48 48 22 49 49 23 50 50 23 51 51 21 22 22 52 53 54 53 54 54 105.3072 108.5618 118.1367 99.7967 108.2756 113.7522 115.1537 109.233 110.3619 112.6234 103.8111 106.1715 120.121 106.3047 106.9544 108.2308 114.0031 109.0047 109.2841 108.8053 107.4113 115.7147 111.7346 104.8737 105.3563 109.355 109.7872 104.3201 111.3823 113.1615 108.7159 111.5684 107.6465 108.3031 107.6342 110.0607 105.2131 112.6759 112.6775 111.7905 111.5664 105.4049 114.0395 106.2387 107.1585 111.5252 109.0219 110.6152 108.8782 109.8917 106.7724 112.742 109.1869 109.8723 110.4653 108.1291 106.235 110.029 110.5864 109.2674 109.5173 110.2583 107.14 112.0245 112.2768 109.1092 107.9306 107.5971 107.7077 115.139 107.5562 108.5688 109.0807 109.7621 106.3585 121.1287 120.9929 117.8276 113.2375 108.6728 110.6297 108.5049 109.499 106.016 121.8169 119.9061 118.2691 111.5747 112.5782 110.2309 107.1942 108.5816 106.4556 122.7377 119.4242 117.838 121.4471 120.4164 118.1364 118.7893 119.6184 121.5922 115.4155 125.2924 119.2917 105.2426 111.4443 111.4519 109.6096 109.5953 109.4096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 45 45 45 24 24 23 23 23 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 10 10 10 26 26 26 1 1 1 4 4 4 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 7 7 7 8 8 8 6 6 6 16 16 16 30 30 30 6 6 12 12 30 30 4 4 4 31 31 31 32 32 32 6 6 6 35 35 35 36 36 36 9 9 9 40 40 40 41 41 41 10 10 20 20 10 10 18 18 13 13 42 42 43 43 16 16 17 17 16 16 49 49 18 18 50 50 20 20 51 51 1 1 1 2 2 2 3 3 3 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 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 9 9 9 23 23 24 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 9 27 7 8 15 21 22 52 53 54 6 8 25 6 8 25 6 8 25 1 9 27 1 9 27 1 9 27 12 31 32 12 31 32 12 31 32 37 38 39 37 38 39 37 38 39 10 13 26 10 13 26 10 13 26 9 28 29 9 28 29 9 28 29 12 16 30 12 16 30 12 16 30 17 35 36 17 35 36 17 35 36 2 8 15 2 8 15 2 8 15 2 7 15 2 7 15 2 7 15 19 40 41 19 40 41 19 40 41 11 33 34 11 33 34 11 33 34 18 20 18 20 18 20 10 33 34 10 33 34 10 33 34 18 42 43 18 42 43 18 42 43 46 47 48 46 47 48 46 47 48 17 21 17 21 22 49 22 49 16 21 16 21 16 21 23 50 23 50 23 51 23 51 3 22 3 22 3 21 3 21 81.676 -38.8818 -157.7597 -98.5154 148.2082 25.0631 -179.6848 0.0869 -179.9029 61.3628 -61.1817 178.0362 46.5611 -66.0176 -61.2151 167.3099 54.7312 61.8554 -69.6197 177.8016 -160.9604 -37.0093 80.9315 83.4038 -152.6452 -34.7043 -41.4128 82.5382 -159.521 55.682 -64.5753 178.3076 166.3554 46.0981 -71.019 -69.4188 170.3239 53.2068 -62.9217 58.7198 178.0468 -173.4344 -51.7929 67.534 59.0004 -179.3581 -60.0311 60.3141 -177.8633 -57.8761 -176.9495 -55.1268 64.8604 -55.5523 66.2703 -173.7425 -38.2582 78.845 -159.7158 -165.1702 -48.067 73.3722 73.7526 -169.1442 -47.705 -54.6211 176.347 60.3737 -179.3007 51.6674 -64.306 63.6961 -65.3357 178.6909 173.068 51.9516 -65.7447 -65.6924 173.1912 55.495 52.1886 -68.9278 173.3759 26.2091 141.0829 -95.7805 -100.223 14.6508 137.7874 142.1277 -102.9985 20.1381 129.5627 14.2259 -108.9097 10.6305 -104.7062 132.1582 -107.93 136.7332 13.5976 -62.3207 175.8621 61.1593 58.6707 -63.1465 -177.8493 177.5394 55.7222 -58.9805 52.5064 -70.6739 173.1876 -179.7749 57.0448 -59.0937 -61.9755 174.8441 58.7056 -21.3461 161.3046 -149.1798 33.4709 93.5502 -83.7991 -53.2358 69.23 -174.909 67.106 -170.4283 -54.5673 -176.2751 -53.8093 62.0517 46.8328 -73.8114 170.1856 168.5877 47.9434 -68.0595 -73.7594 165.5964 49.5934 -55.4284 65.148 -176.1535 65.562 -173.8616 -55.163 -178.2737 -57.6973 61.0012 3.4218 -177.6189 -179.1475 -0.1881 177.7018 -2.1791 0.2674 -179.6135 -16.1357 164.8885 104.6036 -74.3722 -140.1087 40.9156 -0.0207 179.8686 178.9753 -1.1355 -0.1309 179.9854 179.7518 -0.1319 179.9474 0.1611 0.0557 -179.7306 -179.8501 -0.0865 0.0312 179.7948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 17586 LenP2D= 54744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.23D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00221 0.00247 0.00343 0.00377 0.00433 0.00496 0.00521 0.00822 0.00854 0.00881 0.01007 0.01246 0.01307 0.01451 0.01471 0.01643 0.01770 0.01822 0.01832 0.01868 0.01877 0.01878 0.02452 0.02493 0.03021 0.03130 0.03265 0.03619 0.03665 0.03842 0.03935 0.04283 0.04382 0.04535 0.04654 0.04715 0.04834 0.04984 0.05039 0.05136 0.05215 0.05252 0.05273 0.05394 0.05445 0.05472 0.05541 0.05655 0.05784 0.05915 0.06137 0.06261 0.06925 0.07010 0.07275 0.07831 0.07959 0.08077 0.08287 0.08343 0.08666 0.08679 0.09441 0.09797 0.10501 0.10775 0.11228 0.11532 0.12169 0.12636 0.13480 0.14114 0.14521 0.15487 0.15750 0.15878 0.15988 0.15998 0.16000 0.16000 0.16001 0.16010 0.16026 0.16073 0.16142 0.16219 0.17096 0.18105 0.18352 0.18893 0.19242 0.19616 0.20713 0.21315 0.22611 0.23023 0.24168 0.24445 0.24655 0.24857 0.26038 0.26243 0.26531 0.26975 0.27081 0.27234 0.27517 0.27679 0.27712 0.27975 0.28365 0.28531 0.28709 0.29101 0.29801 0.31888 0.31920 0.32412 0.32467 0.32521 0.32560 0.32616 0.32657 0.32777 0.32804 0.32842 0.32850 0.32865 0.32892 0.32926 0.32949 0.32974 0.32999 0.33140 0.33146 0.33255 0.33295 0.33347 0.33407 0.33661 0.33771 0.34134 0.34242 0.34640 0.36844 0.37837 0.39149 0.40290 0.41523 0.42652 0.43009 0.46000 0.47758 0.49275 0.52597 RFO step: Lambda=-2.39015295D-07. 1 2 0.00089518 0.00000049 0.00000044 0.00000022 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 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 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 2.74726 1.88711 2.82545 1.86829 2.66003 2.76494 2.95054 2.94937 2.92088 2.93010 2.90832 2.92680 2.11012 2.95243 2.91608 2.10007 2.99984 2.09661 2.95446 2.08961 2.08946 2.91991 2.94403 2.90659 2.10995 2.93485 2.10016 2.09211 2.09318 2.09105 2.91368 2.09173 2.09732 2.08395 2.08506 2.08725 2.91873 2.09431 2.10249 2.70346 2.67593 2.88785 2.09831 2.09204 2.66691 2.08490 2.08906 2.08822 2.66912 2.06906 2.66953 2.07124 2.67354 2.06772 2.07897 2.09370 2.09365 1.83787 1.90828 2.04615 1.73723 1.88799 1.98926 2.00745 1.90878 1.92814 1.96595 1.81367 1.85404 2.09382 1.85598 1.86598 1.88887 1.98837 1.90208 1.90649 1.89926 1.87727 2.02340 1.95702 1.84995 1.83575 1.89713 1.89798 1.82134 1.93437 1.96884 1.90244 1.95218 1.88411 1.82917 1.93325 1.91686 1.83612 1.97425 1.96828 1.95208 1.94585 1.83942 1.99108 1.85425 1.87008 1.94602 1.90367 1.92948 1.90119 1.91774 1.86362 1.96885 1.90558 1.91709 1.92711 1.88713 1.85456 1.92213 1.93024 1.90612 1.91110 1.92419 1.86943 1.95659 1.95628 1.89991 1.88976 1.88375 1.87446 2.00770 1.87792 1.89720 1.91121 1.91768 1.84480 2.11378 2.11366 2.05489 1.97681 1.89737 1.93040 1.89324 1.91107 1.85020 2.12757 2.09154 2.06392 1.94116 1.95098 1.92659 1.86753 1.89373 1.88132 2.14159 2.08489 2.05670 2.11835 2.10232 2.06252 2.07277 2.08926 2.12115 2.01646 2.17949 2.08723 1.83622 1.94477 1.94486 1.91376 1.91352 1.90943 1.66742 -0.44099 -2.50955 -2.65379 1.65765 -0.52798 -3.13643 0.00149 -3.14129 1.06927 -1.06890 3.10909 0.81626 -1.14895 -1.07217 2.91818 0.95298 1.07969 -1.21314 3.10484 -2.85191 -0.67952 1.35065 1.41883 -2.69196 -0.66179 -0.76235 1.41004 -2.84298 0.97418 -1.12613 3.11299 2.89789 0.79759 -1.24648 -1.21425 2.96863 0.92456 -1.12070 1.00878 3.07976 -3.04747 -0.91799 1.15299 1.00920 3.13868 -1.07352 1.05338 -3.10572 -1.00943 -3.08706 -0.96297 1.13332 -0.97061 1.15348 -3.03341 -0.63999 1.40539 -2.76280 -2.85510 -0.80972 1.30528 1.31657 -2.92123 -0.80623 -0.94957 3.08093 1.05785 -3.12331 0.90719 -1.11589 1.11503 -1.13765 3.12245 3.02443 0.90972 -1.14335 -1.14444 3.02403 0.97097 0.91424 -1.20047 3.02965 0.47943 2.51907 -1.60838 -1.73423 0.30541 2.46114 2.51937 -1.72418 0.43156 2.16901 0.20168 -1.95785 0.10170 -1.86563 2.25803 -1.98040 2.33546 0.17593 -1.04755 3.10070 1.11067 0.98917 -1.14577 -3.13580 3.07026 0.93532 -1.05471 0.91252 -1.23697 3.01908 3.14122 0.99173 -1.03540 -1.08579 3.04790 1.02077 -0.38076 2.80619 -2.61265 0.57430 1.62346 -1.47277 -0.92850 1.20898 -3.05208 1.17327 -2.97244 -0.95032 -3.07403 -0.93656 1.08557 0.80966 -1.29606 2.96250 2.93577 0.83005 -1.19457 -1.29491 2.88255 0.85793 -0.99069 1.09559 -3.09373 1.12624 -3.07067 -0.97681 -3.13802 -1.05174 1.04212 0.06215 -3.09912 -3.12332 -0.00140 3.10061 -0.03925 0.00289 -3.13697 -0.27566 2.88531 1.83240 -1.28981 -2.43910 0.72187 -0.00088 3.13902 3.12175 -0.02153 -0.00203 3.14143 3.13786 -0.00187 3.13991 0.00179 -0.00003 -3.13816 -3.13814 -0.00035 0.00156 3.13934 0.00001 -0.00002 -0.00010 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0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00007 -0.00004 0.00001 0.00000 0.00002 -0.00006 0.00000 0.00000 -0.00003 -0.00010 -0.00006 0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00042 0.00072 0.00009 0.00009 0.00003 -0.00018 -0.00016 0.00017 0.00003 -0.00021 0.00008 0.00010 0.00008 -0.00003 -0.00001 -0.00010 -0.00005 0.00000 0.00005 0.00005 0.00005 0.00023 0.00035 -0.00031 0.00015 -0.00041 -0.00005 -0.00006 0.00007 -0.00013 0.00009 0.00001 0.00004 -0.00018 0.00017 -0.00013 -0.00005 0.00017 0.00002 -0.00005 0.00002 -0.00006 0.00008 -0.00003 0.00004 0.00011 -0.00002 -0.00008 -0.00010 0.00013 -0.00004 0.00004 -0.00005 0.00006 0.00004 -0.00004 -0.00005 -0.00001 -0.00003 0.00006 -0.00002 -0.00001 0.00001 -0.00006 -0.00007 0.00004 0.00003 0.00000 0.00007 -0.00040 0.00003 -0.00002 0.00048 -0.00003 -0.00004 0.00007 -0.00002 -0.00005 -0.00002 0.00002 -0.00002 0.00004 -0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00016 -0.00028 0.00032 -0.00019 0.00016 0.00015 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00000 0.00004 0.00000 -0.00004 0.00006 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00246 0.00180 0.00186 -0.00078 -0.00071 -0.00076 0.00043 0.00039 -0.00003 -0.00004 -0.00002 -0.00016 -0.00017 -0.00024 -0.00028 -0.00029 -0.00036 -0.00033 -0.00035 -0.00041 -0.00033 0.00039 0.00022 -0.00036 0.00037 0.00019 -0.00042 0.00031 0.00013 -0.00019 -0.00012 -0.00001 -0.00014 -0.00007 0.00004 -0.00001 0.00006 0.00017 0.00098 0.00093 0.00099 0.00086 0.00080 0.00087 0.00091 0.00086 0.00093 0.00055 0.00051 0.00055 0.00054 0.00049 0.00053 0.00056 0.00051 0.00055 -0.00010 0.00000 0.00000 0.00005 0.00015 0.00015 0.00004 0.00014 0.00014 -0.00034 -0.00042 -0.00044 -0.00025 -0.00033 -0.00035 -0.00037 -0.00045 -0.00047 0.00011 0.00016 0.00013 -0.00001 0.00004 0.00001 0.00010 0.00015 0.00012 0.00005 0.00014 0.00023 -0.00058 -0.00048 -0.00039 -0.00016 -0.00006 0.00003 0.00018 0.00034 0.00015 0.00010 0.00026 0.00007 -0.00001 0.00015 -0.00004 0.00090 0.00052 0.00056 0.00069 0.00031 0.00035 0.00076 0.00038 0.00042 -0.00021 -0.00025 -0.00019 -0.00016 -0.00020 -0.00014 -0.00009 -0.00013 -0.00007 0.00038 0.00052 0.00037 0.00051 0.00034 0.00048 0.00047 0.00046 0.00040 0.00044 0.00043 0.00037 0.00041 0.00040 0.00033 0.00028 0.00023 0.00020 0.00022 0.00018 0.00015 0.00022 0.00017 0.00015 -0.00014 -0.00068 -0.00045 -0.00001 -0.00054 -0.00032 0.00020 -0.00033 -0.00011 -0.00010 0.00007 -0.00024 -0.00007 -0.00012 -0.00002 0.00002 0.00012 -0.00023 -0.00040 -0.00019 -0.00036 -0.00016 -0.00033 0.00008 -0.00007 0.00025 0.00010 0.00002 0.00001 -0.00008 -0.00009 -0.00008 -0.00004 0.00007 0.00011 0.00003 -0.00001 0.00005 0.00001 2.74728 1.88709 2.82517 1.86836 2.65983 2.76493 2.95049 2.94934 2.92084 2.93007 2.90823 2.92694 2.11013 2.95243 2.91607 2.10011 2.99996 2.09655 2.95470 2.08964 2.08946 2.91995 2.94410 2.90669 2.10996 2.93486 2.10016 2.09209 2.09317 2.09102 2.91367 2.09174 2.09732 2.08396 2.08502 2.08727 2.91880 2.09426 2.10250 2.70346 2.67595 2.88779 2.09831 2.09204 2.66688 2.08481 2.08901 2.08825 2.66909 2.06902 2.66950 2.07124 2.67348 2.06772 2.07896 2.09369 2.09365 1.83745 1.90900 2.04624 1.73733 1.88802 1.98909 2.00730 1.90895 1.92817 1.96574 1.81375 1.85414 2.09390 1.85596 1.86597 1.88877 1.98832 1.90208 1.90653 1.89930 1.87733 2.02363 1.95737 1.84963 1.83591 1.89672 1.89793 1.82127 1.93444 1.96871 1.90253 1.95219 1.88415 1.82899 1.93342 1.91673 1.83607 1.97441 1.96830 1.95203 1.94587 1.83937 1.99116 1.85421 1.87011 1.94613 1.90365 1.92940 1.90109 1.91787 1.86358 1.96889 1.90553 1.91715 1.92715 1.88709 1.85451 1.92212 1.93021 1.90618 1.91108 1.92419 1.86945 1.95653 1.95621 1.89995 1.88979 1.88375 1.87453 2.00730 1.87795 1.89718 1.91169 1.91765 1.84476 2.11385 2.11364 2.05484 1.97678 1.89739 1.93039 1.89327 1.91104 1.85022 2.12753 2.09157 2.06393 1.94100 1.95070 1.92691 1.86734 1.89390 1.88147 2.14158 2.08488 2.05672 2.11836 2.10232 2.06250 2.07282 2.08920 2.12116 2.01650 2.17949 2.08719 1.83628 1.94476 1.94483 1.91374 1.91351 1.90943 1.66988 -0.43919 -2.50769 -2.65457 1.65694 -0.52873 -3.13600 0.00188 -3.14132 1.06923 -1.06892 3.10893 0.81609 -1.14918 -1.07245 2.91789 0.95262 1.07935 -1.21349 3.10442 -2.85225 -0.67913 1.35087 1.41847 -2.69160 -0.66160 -0.76277 1.41035 -2.84284 0.97399 -1.12624 3.11298 2.89775 0.79752 -1.24644 -1.21426 2.96869 0.92474 -1.11973 1.00970 3.08075 -3.04662 -0.91719 1.15387 1.01011 3.13954 -1.07259 1.05393 -3.10521 -1.00888 -3.08653 -0.96248 1.13385 -0.97005 1.15399 -3.03286 -0.64010 1.40539 -2.76280 -2.85505 -0.80956 1.30543 1.31662 -2.92108 -0.80609 -0.94991 3.08050 1.05740 -3.12356 0.90686 -1.11624 1.11466 -1.13810 3.12198 3.02455 0.90988 -1.14322 -1.14445 3.02407 0.97097 0.91435 -1.20032 3.02977 0.47948 2.51921 -1.60815 -1.73481 0.30493 2.46075 2.51921 -1.72424 0.43159 2.16919 0.20202 -1.95770 0.10180 -1.86537 2.25810 -1.98041 2.33561 0.17589 -1.04664 3.10122 1.11123 0.98986 -1.14546 -3.13545 3.07102 0.93570 -1.05429 0.91232 -1.23722 3.01889 3.14106 0.99153 -1.03554 -1.08588 3.04777 1.02070 -0.38038 2.80672 -2.61228 0.57481 1.62380 -1.47229 -0.92803 1.20944 -3.05169 1.17371 -2.97201 -0.94995 -3.07362 -0.93616 1.08590 0.80994 -1.29583 2.96270 2.93600 0.83023 -1.19442 -1.29469 2.88273 0.85807 -0.99083 1.09491 -3.09419 1.12623 -3.07122 -0.97713 -3.13781 -1.05207 1.04201 0.06205 -3.09905 -3.12356 -0.00147 3.10049 -0.03927 0.00291 -3.13685 -0.27589 2.88491 1.83221 -1.29018 -2.43926 0.72154 -0.00080 3.13895 3.12200 -0.02144 -0.00201 3.14143 3.13778 -0.00196 3.13983 0.00174 0.00004 -3.13805 -3.13810 -0.00036 0.00160 3.13935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.004373 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.358600e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 24 24 24 7 44 9 45 23 24 5 7 11 14 6 8 25 10 13 26 9 27 9 28 29 15 12 16 30 12 31 32 33 34 17 35 36 37 38 39 19 40 41 18 20 18 42 43 21 46 47 48 22 49 23 50 23 51 52 53 54 1.4538 0.9986 1.4952 0.9887 1.4076 1.4631 1.5614 1.5607 1.5457 1.5505 1.539 1.5488 1.1166 1.5624 1.5431 1.1113 1.5874 1.1095 1.5634 1.1058 1.1057 1.5451 1.5579 1.5381 1.1165 1.5531 1.1114 1.1071 1.1077 1.1065 1.5419 1.1069 1.1099 1.1028 1.1034 1.1045 1.5445 1.1083 1.1126 1.4306 1.416 1.5282 1.1104 1.1071 1.4113 1.1033 1.1055 1.105 1.4124 1.0949 1.4127 1.0961 1.4148 1.0942 1.1001 1.1079 1.1079 -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 = 0.0001|-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 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 7 9 23 5 5 5 7 7 11 4 4 4 6 6 8 5 5 5 10 10 13 1 1 1 4 4 9 5 5 5 9 9 28 2 2 2 7 7 8 6 6 6 12 12 16 4 4 4 12 12 31 10 10 10 11 11 33 6 6 6 17 17 35 4 4 4 37 37 38 9 9 9 19 19 40 10 10 18 13 13 13 18 18 42 16 16 17 15 15 15 46 46 47 16 16 22 18 18 23 20 20 23 3 3 21 3 3 3 52 52 53 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 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 44 45 24 7 11 14 11 14 14 6 8 25 8 25 25 10 13 26 13 26 26 4 9 27 9 27 27 9 28 29 28 29 29 7 8 15 8 15 15 12 16 30 16 30 30 12 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 19 40 41 40 41 41 18 20 20 18 42 43 42 43 43 17 21 21 46 47 48 47 48 48 22 49 49 23 50 50 23 51 51 21 22 22 52 53 54 53 54 54 105.3022 109.3363 117.2359 99.5362 108.1741 113.9764 115.0186 109.3652 110.474 112.6405 103.9157 106.2287 119.9669 106.34 106.9127 108.2242 113.925 108.9811 109.2337 108.8193 107.5597 115.9322 112.1291 105.994 105.181 108.6977 108.7463 104.355 110.8313 112.8064 109.0017 111.8518 107.9517 104.804 110.7672 109.8278 105.2019 113.1161 112.7743 111.8462 111.4892 105.3913 114.0805 106.2407 107.1474 111.4989 109.0724 110.5511 108.9303 109.8783 106.7777 112.8069 109.1819 109.8412 110.4151 108.1246 106.2585 110.1301 110.5944 109.2129 109.498 110.2482 107.1107 112.1041 112.0866 108.8571 108.2754 107.9311 107.3985 115.0327 107.5968 108.7018 109.5041 109.8749 105.6993 121.1106 121.1039 117.7367 113.2628 108.7115 110.604 108.4744 109.4965 106.0087 121.9007 119.8363 118.2536 111.2205 111.7827 110.3856 107.0015 108.5029 107.7917 122.704 119.4555 117.8404 121.3724 120.4541 118.1734 118.7609 119.7059 121.5331 115.5347 124.8756 119.5894 105.2075 111.4269 111.4322 109.6501 109.6366 109.402 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 44 44 44 45 45 45 24 24 23 23 23 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 10 10 10 26 26 26 1 1 1 4 4 4 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 7 7 7 8 8 8 6 6 6 16 16 16 30 30 30 6 6 12 12 30 30 4 4 4 31 31 31 32 32 32 6 6 6 35 35 35 36 36 36 9 9 9 40 40 40 41 41 41 10 10 20 20 10 10 18 18 13 13 42 42 43 43 16 16 17 17 16 16 49 49 18 18 50 50 20 20 51 1 1 1 2 2 2 3 3 3 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 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 7 7 7 9 9 9 23 23 24 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 9 27 7 8 15 21 22 52 53 54 6 8 25 6 8 25 6 8 25 1 9 27 1 9 27 1 9 27 12 31 32 12 31 32 12 31 32 37 38 39 37 38 39 37 38 39 10 13 26 10 13 26 10 13 26 9 28 29 9 28 29 9 28 29 12 16 30 12 16 30 12 16 30 17 35 36 17 35 36 17 35 36 2 8 15 2 8 15 2 8 15 2 7 15 2 7 15 2 7 15 19 40 41 19 40 41 19 40 41 11 33 34 11 33 34 11 33 34 18 20 18 20 18 20 10 33 34 10 33 34 10 33 34 18 42 43 18 42 43 18 42 43 46 47 48 46 47 48 46 47 48 17 21 17 21 22 49 22 49 16 21 16 21 16 21 23 50 23 50 23 51 23 51 3 22 3 22 3 21 3 95.5361 -25.2667 -143.7866 -152.051 94.9765 -30.2508 -179.7042 0.0854 -179.9826 61.2647 -61.2433 178.1378 46.7683 -65.8298 -61.4309 167.1996 54.6015 61.8616 -69.5079 177.894 -163.4024 -38.9336 77.3864 81.2931 -154.238 -37.918 -43.6793 80.7895 -162.8905 55.8165 -64.5223 178.3612 166.0371 45.6983 -71.4182 -69.5711 170.0901 52.9736 -64.2116 57.7986 176.4573 -174.6073 -52.597 66.0616 57.8227 179.833 -61.5084 60.354 -177.9445 -57.8361 -176.8758 -55.1742 64.9342 -55.6118 66.0898 -173.8018 -36.669 80.5228 -158.2968 -163.5851 -46.3933 74.787 75.4341 -167.3741 -46.1937 -54.4064 176.5242 60.6103 -178.9526 51.9779 -63.936 63.8868 -65.1827 178.9034 173.2872 52.123 -65.5091 -65.5714 173.2644 55.6322 52.3824 -68.7818 173.586 27.4692 144.3321 -92.1533 -99.3643 17.4986 141.0132 144.3491 -98.788 24.7266 124.2749 11.5555 -112.1766 5.8268 -106.8926 129.3753 -113.4683 133.8123 10.0801 -60.02 177.6571 63.6369 56.6752 -65.6478 -179.668 175.9127 53.5898 -60.4304 52.2837 -70.8731 172.9806 179.9787 56.822 -59.3243 -62.2112 174.632 58.4858 -21.8157 160.7831 -149.6937 32.9051 93.0175 -84.3837 -53.1989 69.2693 -174.8715 67.2233 -170.3084 -54.4493 -176.129 -53.6607 62.1984 46.3901 -74.2589 169.7387 168.2074 47.5584 -68.444 -74.1929 165.158 49.1556 -56.7622 62.7725 -177.2578 64.5287 -175.9367 -55.967 -179.7951 -60.2604 59.7093 3.561 -177.5664 -178.953 -0.0804 177.6519 -2.249 0.1657 -179.7352 -15.7944 165.3158 104.9889 -73.9009 -139.7501 41.3601 -0.0505 179.8528 178.863 -1.2338 -0.1162 179.9906 179.7863 -0.107 179.9039 0.1023 -0.0015 -179.8031 -179.8021 -0.0203 0.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:19,14,24,15,17,22,13,20,12,11,21,8,18,23,16,10,6,5,7,4,9,1,2,3/CRV:6.3,8.3,11.3,13.3,14.3,15.3/rA:54OOOCCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s9;s10;s13;s16s17;s15;s16;s18;s20;s3s21s22;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s2;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099875 0.0983611 0.0919752 -9.94568 -9.93617 -9.90537 -9.90451 -9.89954 -9.89843 -9.89839 -9.89783 -9.89554 -9.89421 -9.89409 -9.89309 -9.89297 -9.88974 -9.88801 -9.88774 -9.88638 -9.88340 -9.87040 -0.95460 -0.94124 -0.90834 -0.78483 -0.76822 -0.73223 -0.71525 -0.69929 -0.68090 -0.67178 -0.65450 -0.63253 -0.62733 -0.60579 -0.60018 -0.56982 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AuxInfo=1/0/N:19,14,24,15,17,22,13,20,12,11,21,8,18,23,16,10,6,5,7,4,9,1,2,3/CRV:6.3,8.3,11.3,13.3,14.3,15.3/rA:54OOOCCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s9;s10;s13;s16s17;s15;s16;s18;s20;s3s21s22;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s2;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7165307 0.0985492 0.0920435 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= 278 279 280 281 282 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 17594 LenP2D= 54778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.11D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 281 282 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1042.04671482543 -1042.18231530697 -0.135600481540 -1042.49465624345 -0.312340936478 -1042.50651046463 -0.011854221177 -1042.51962150476 -0.013111040134 -1042.52116396942 -0.001542464660 -1042.52122990679 -0.000065937373 -1042.52124018825 -0.000010281460 -1042.52207707118 -0.000836882921 -1042.52208929423 -0.000012223056 -1042.52208652085 0.000002773377 -1042.52208996417 -0.000003443318 -1042.52209003128 -0.000000067111 -1042.52209003274 -0.000000001462 -1042.52209003298 -0.000000000233 -1042.52209003299 -0.000000000015 -1042.52209003304 -0.000000000047 -1042.52209003 17 1.037090219560e+03 -6.742999805156e+03 2.505968274200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. -3.21178517e-02 -2.37583753e-01 5.37707841e-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 8 8 8 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 0.000089129 0.000056530 -0.000027000 -0.000001369 0.000269982 -0.000011988 -0.005151341 0.000314948 0.000433612 -0.000003022 0.000000634 0.000003931 0.000001376 0.000016211 0.000002909 0.000022979 0.000024586 -0.000016063 -0.000004911 0.000001306 -0.000021233 -0.000020027 -0.000035042 0.000000572 0.000057400 -0.000007757 0.000031209 -0.000061426 -0.000116535 -0.000022223 0.000005493 0.000029377 -0.000003809 -0.000050465 0.000068181 -0.000018965 0.000038832 0.000077514 0.000053347 0.000004977 -0.000021229 -0.000013130 -0.000037460 0.000058491 -0.000000766 0.001304110 -0.000974906 -0.000308401 0.000094833 0.000000442 -0.000019818 0.001620693 0.001472436 0.000285294 -0.000001582 0.000013880 -0.000003851 0.002902856 -0.001495918 -0.000604197 0.001187911 0.003575331 0.000788208 0.000189384 -0.006119314 -0.001529348 -0.000464269 0.002373096 0.000650541 -0.002491558 0.000496101 0.000298349 0.000005563 -0.000009930 0.000002494 0.000002503 -0.000014433 0.000009970 0.000008330 -0.000036590 0.000006406 -0.000003860 -0.000038578 0.000014025 -0.000002554 0.000016786 0.000041924 0.000023904 -0.000016445 -0.000005955 0.000004546 0.000014490 -0.000012017 0.000007511 -0.000003759 -0.000013866 0.000001909 -0.000002371 0.000005752 -0.000053190 -0.000005286 -0.000022444 0.000020817 0.000017948 0.000000716 -0.000009107 -0.000022609 -0.000001178 0.000007754 -0.000018392 -0.000011776 -0.000003139 -0.000002041 -0.000005380 0.000006617 -0.000011431 -0.000012672 -0.000049000 -0.000060853 0.000036628 0.000005056 0.000026962 -0.000077477 0.000013214 -0.000050568 0.000003876 -0.000014279 -0.000012121 0.000042554 -0.000066492 -0.000050341 0.000024714 0.000013464 -0.000196612 0.000004603 -0.000009698 0.000030107 -0.000108115 -0.000040445 -0.000077945 0.000041235 0.000047444 0.000081894 0.000061668 0.000284363 -0.000054316 -0.000043453 0.000030025 -0.000052043 0.000001369 0.001124682 0.000577506 0.000049761 -0.000223919 -0.000301759 -0.000054140 -0.000162349 0.000078810 0.000147250 -0.000202212 0.000115573 -0.000073647 0.006119314 0.000843022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1042.52016050904 -1042.52184779419 -0.001687285145 -1042.52182351982 0.000024274366 -1042.52187135006 -0.000047830243 -1042.52187177939 -0.000000429328 -1042.52266948056 -0.000797701171 -1042.52267994220 -0.000010461632 -1042.52267846947 0.000001472722 -1042.52268018079 -0.000001711321 -1042.52268022075 -0.000000039960 -1042.52268022213 -0.000000001376 -1042.52268022220 -0.000000000075 -1042.52268022234 -0.000000000138 -1042.52268022 13 1.037164917227e+03 -6.748438654658e+03 2.508722046111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783884 -18.772216 -18.735479 -9.960520 -9.953034 -9.945378 -9.935369 -9.905653 -9.904464 -9.898745 -9.897479 -9.896151 -9.895871 -9.894469 -9.894025 -9.893714 -9.893092 -9.889906 -9.888433 -9.888202 -9.885002 -9.884924 -9.881269 -9.865372 -0.958733 -0.942755 -0.903280 -0.784571 -0.768444 -0.732555 -0.714656 -0.698241 -0.679970 -0.671727 -0.653638 -0.630492 -0.627302 -0.603988 -0.598283 -0.568298 -0.557878 -0.543675 -0.531991 -0.513590 -0.507426 -0.489620 -0.472235 -0.461609 -0.445506 -0.434882 -0.427246 -0.414227 -0.411032 -0.406096 -0.404004 -0.397083 -0.393779 -0.386155 -0.384273 -0.374507 -0.366557 -0.362759 -0.358272 -0.355925 -0.348671 -0.336907 -0.335940 -0.328045 -0.325694 -0.318040 -0.316885 -0.310731 -0.308311 -0.304634 -0.301828 -0.296837 -0.289926 -0.287666 -0.277142 -0.273215 -0.269439 -0.264134 -0.260143 -0.254305 -0.251235 -0.237121 -0.229639 -0.208670 -0.195095 -0.179640 -0.029764 -0.014117 0.023069 0.050258 0.068688 0.076784 0.083671 0.091120 0.094537 0.096159 0.098196 0.103242 0.106485 0.112699 0.115073 0.119897 0.124257 0.131074 0.132013 0.138762 0.139164 0.143571 0.146347 0.151798 0.152968 0.158793 0.161659 0.166414 0.168728 0.172753 0.174905 0.178495 0.179218 0.181684 0.187159 0.191769 0.195419 0.197572 0.201778 0.202886 0.208331 0.211838 0.216729 0.220346 0.229818 0.232161 0.236049 0.236873 0.239565 0.243983 0.251981 0.262141 0.268281 0.269823 0.278928 0.284832 0.286498 0.292858 0.298217 0.301494 0.306386 0.308235 0.314332 0.317520 0.321988 0.324868 0.331776 0.344216 0.347710 0.351969 0.357636 0.368870 0.372623 0.379931 0.389248 0.391362 0.393426 0.396555 0.402523 0.409369 0.413710 0.420178 0.424661 0.431692 0.435722 0.441158 0.447587 0.448863 0.454710 0.456099 0.463218 0.473292 0.484128 0.491745 0.501196 0.512958 0.517205 0.527087 0.535492 0.539198 0.551593 0.554433 0.565241 0.575898 0.576847 0.589738 0.597168 0.602624 0.618294 0.626625 0.637512 0.640837 0.654171 0.673429 0.695095 0.717257 0.728495 0.735017 0.742621 0.758782 0.765961 0.778065 0.795596 0.806513 0.817685 0.846155 0.854345 0.862578 0.874263 0.881476 0.896127 0.901563 0.920551 0.925616 0.935182 0.939773 0.953172 0.964554 0.967326 0.983548 0.992973 0.998710 1.017215 1.030208 1.035152 1.040224 1.050674 1.057281 1.063199 1.078601 1.088375 1.096158 1.099219 1.108219 1.110119 1.118594 1.120408 1.134063 1.142323 1.158972 1.160258 1.175589 1.177539 1.199500 1.221895 1.238114 1.245919 1.251447 1.270618 1.275572 1.291708 1.314629 1.341581 1.357508 1.370838 1.409757 1.436029 1.465235 1.473223 1.488538 1.565386 1.628102 1.673875 1.741803 1.799722 1.843732 22.340775 22.480168 22.518186 22.542773 22.570938 22.589625 22.615713 22.621193 22.637550 22.644186 22.666732 22.679632 22.694997 22.707898 22.714308 22.721816 22.745794 22.766314 22.769331 22.779107 22.818712 41.531914 41.567312 41.591639 29.116574 29.118014 29.117484 15.960347 15.956511 15.958369 15.957855 15.957010 15.954531 15.957524 15.953873 15.954147 15.957428 15.953970 15.956553 15.956785 15.956580 15.955460 15.952868 15.956833 15.957136 15.957249 15.956830 15.955459 2.538102 2.422975 2.612066 1.369422 1.465093 1.476102 1.403724 1.434508 1.470911 1.616782 1.517247 1.493048 1.589053 1.543182 1.465575 1.430476 1.413741 1.401529 1.545151 1.568908 1.403419 1.377480 1.258364 1.323283 1.483350 1.249439 1.290768 1.302882 1.155013 1.148896 1.077577 1.082689 1.222985 1.229263 1.205441 1.310541 1.225214 1.177777 1.255572 1.200115 1.278368 1.191679 1.356439 1.233041 1.214578 1.313548 1.273652 1.410575 1.201048 1.253256 1.380761 1.499442 1.557357 1.378644 1.441557 1.553295 1.791553 1.368160 1.578813 1.626794 1.798176 1.541793 2.138943 1.183784 2.174256 1.649896 1.353399 1.619075 1.539597 1.880946 1.577108 1.183628 1.125938 1.273962 1.202553 1.232482 1.348843 1.437310 1.194764 1.263730 1.153504 1.201885 1.363544 1.248618 1.238635 1.296329 1.260869 1.183196 1.343854 1.244548 1.244237 1.401362 1.329402 1.284719 1.504489 1.184744 1.092766 1.257752 1.245308 1.567896 1.286233 1.275232 1.554106 1.400291 1.552918 1.688664 1.551556 1.224458 1.424733 1.624693 1.302886 1.445270 1.257009 1.340031 1.542104 1.628013 1.601516 1.568835 1.559105 1.530206 1.454339 1.487569 1.672217 1.594836 1.573130 1.644030 1.769922 1.789937 1.528995 1.607055 1.471138 1.670808 1.651837 1.677895 1.874867 1.920938 1.957234 1.617287 2.069722 1.825556 2.002400 2.156057 1.809484 1.991234 2.304829 2.150374 2.054210 2.442940 2.113417 2.060635 1.973966 2.125809 2.003152 2.087032 1.853287 2.217662 2.106624 2.052335 2.068161 1.788160 2.213805 1.938749 2.018014 2.201441 1.822698 2.117806 2.270311 1.906591 2.053407 1.922155 2.145032 2.131003 2.242000 2.006165 2.279225 1.923384 2.424941 2.835735 2.457415 2.203744 2.060114 2.469506 2.117822 2.313222 2.395792 2.309902 2.539874 2.361016 2.471592 2.559023 2.354030 2.366405 2.624124 2.667962 2.759243 2.689975 2.700642 2.946453 2.941609 2.538810 3.036473 2.820185 2.819614 2.807860 2.923246 2.996780 2.939803 2.960182 2.956801 2.856013 2.936843 2.782939 2.675426 2.688698 2.793365 2.744624 2.747434 2.743251 2.740316 2.802931 2.906622 2.810022 2.851878 2.773669 2.805351 2.705943 2.864891 2.755208 2.925987 2.774430 2.902830 2.758275 2.857916 2.792405 2.783473 2.891835 2.828655 2.843632 2.936717 2.827277 2.892230 2.945555 2.974666 3.024875 3.037523 3.062164 3.336099 3.349968 3.393243 4.960645 5.336918 4.955573 57.410512 57.419472 57.390764 57.419238 57.410947 57.409879 57.410123 57.407016 57.406128 57.401041 57.404626 57.391201 57.398222 57.375084 57.392141 57.398615 57.397158 57.394500 57.389885 57.398527 57.384482 105.846849 105.841542 105.843589 1.037164917227D+03 PT21285.900S Thu Feb 1 17:44:36 2018 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85944 0.94372 0.91743 1.19954 1.17031 1.07256 0.43426 0.43517 0.27564 1.13236 0.85941 0.94339 0.92730 1.00776 1.33193 1.09301 0.23376 0.54810 0.40063 1.13234 0.85936 0.94512 0.90286 0.96829 1.15006 1.30600 0.18125 0.35006 0.47837 1.17436 0.81383 0.71813 0.52955 0.85903 0.86300 0.85530 -0.09601 -0.03193 -0.13248 1.17432 0.81393 0.71536 0.62002 0.87126 0.85758 0.89186 0.03542 0.03349 0.11565 1.17430 0.81397 0.71760 0.60335 0.86382 0.86231 0.89714 0.04431 0.00710 0.12100 1.17447 0.81385 0.72993 0.65269 0.83093 0.80896 0.89352 0.07287 0.07259 0.27009 1.17426 0.81406 0.71714 0.70656 0.84814 0.89531 0.93019 0.08858 0.19544 0.29057 1.17455 0.81378 0.74071 0.50200 0.84907 0.89058 0.73536 0.00361 0.01725 -0.05514 1.17432 0.81394 0.71872 0.60373 0.85964 0.86693 0.89325 0.01900 0.08515 0.13214 1.17429 0.81410 0.71965 0.67048 0.85887 0.90171 0.89762 0.10036 0.19654 0.20570 1.17429 0.81414 0.71965 0.65034 0.86848 0.87225 0.91569 0.10891 0.13268 0.22865 1.17427 0.81415 0.71827 0.67130 0.87274 0.88679 0.90580 0.10074 0.15267 0.21629 1.17421 0.81423 0.71874 0.73874 0.92610 0.92805 0.86673 0.27550 0.26566 0.15803 1.17429 0.81417 0.72393 0.64510 0.87237 0.89955 0.89117 0.11836 0.18327 0.20223 1.17436 0.81378 0.74570 0.47669 0.89881 0.90109 0.78936 -0.06579 -0.15954 0.16849 1.17425 0.81414 0.72086 0.66837 0.87537 0.88869 0.91358 0.13403 0.18166 0.21243 1.17440 0.81381 0.75160 0.44277 0.91392 0.89493 0.76632 -0.14319 -0.10473 0.18953 1.17423 0.81435 0.72197 0.70173 0.87482 0.92530 0.90788 0.15484 0.21796 0.21290 1.17436 0.81396 0.74750 0.57867 0.91483 0.93028 0.77256 0.01553 0.16460 0.25558 1.17431 0.81398 0.74293 0.58793 0.91783 0.91635 0.80438 0.10967 0.21914 0.25801 1.17431 0.81408 0.74209 0.55388 0.92284 0.90118 0.81078 0.09313 0.11424 0.28552 1.17449 0.81398 0.77356 0.34164 0.75909 0.94523 0.81425 -0.04984 -0.06990 0.18780 1.17435 0.81433 0.74830 0.68319 0.83740 0.83690 0.95932 0.15261 0.13554 0.18943 0.51578 0.26667 0.51628 0.24454 0.51922 0.24650 0.51004 0.23205 0.51593 0.26794 0.51216 0.28385 0.51394 0.29411 0.51377 0.26180 0.51418 0.25929 0.51744 0.29233 0.51646 0.26344 0.51394 0.27138 0.51445 0.26068 0.51181 0.23481 0.50923 0.25374 0.51276 0.27079 0.51204 0.26172 0.51144 0.26544 0.51363 0.25966 0.47677 0.17613 0.48627 0.17354 0.50988 0.22063 0.51310 0.29719 0.50995 0.26642 0.51862 0.26217 0.51275 0.23360 0.51647 0.24710 0.51316 0.24482 0.51199 0.26999 0.51200 0.26952 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 O O O 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 -0.440414 -0.477662 -0.273708 0.447220 -0.128887 -0.104900 -0.319896 -0.660248 0.328222 -0.166826 -0.539341 -0.485082 -0.513031 -0.865984 -0.524427 0.257065 -0.583368 0.300645 -0.705980 -0.367861 -0.544534 -0.412053 0.309698 -0.531378 0.217552 0.239186 0.234278 0.257908 0.216138 0.203986 0.191955 0.224431 0.226532 0.190232 0.220108 0.214677 0.224869 0.253382 0.237028 0.216441 0.226246 0.223120 0.226719 0.347104 0.340183 0.269498 0.189716 0.223630 0.219209 0.253648 0.236432 0.242018 0.218015 0.218488 0.00000 -9.94538 -9.93537 -9.90565 -9.90446 -9.89874 -9.89748 -9.89615 -9.89587 -9.89447 -9.89402 -9.89371 -9.89309 -9.88991 -9.88843 -9.88820 -9.88500 -9.88492 -9.88127 -9.86537 -0.95873 -0.94276 -0.90328 -0.78457 -0.76844 -0.73255 -0.71466 -0.69824 -0.67997 -0.67173 -0.65364 -0.63049 -0.62730 -0.60399 -0.59828 -0.56830 -0.55788 -0.54367 -0.53199 -0.51359 -0.50743 -0.48962 -0.47223 -0.46161 -0.44551 -0.43488 -0.42725 -0.41423 -0.41103 -0.40610 -0.40400 -0.39708 -0.39378 -0.38615 -0.38427 -0.37451 -0.36656 -0.36276 -0.35827 -0.35592 -0.34867 -0.33691 -0.33594 -0.32805 -0.32569 -0.31804 -0.31688 -0.31073 -0.30831 -0.30463 -0.30183 -0.29684 -0.28993 -0.28767 -0.27714 -0.27322 -0.26944 -0.26413 -0.26014 -0.25430 -0.25123 -0.23712 -0.22964 -0.20867 -0.19509 -0.17964 -0.02976 -0.01412 0.02307 0.05026 0.06869 0.07678 0.08367 0.09112 0.09454 0.09616 0.09820 0.10324 0.10649 0.11270 0.11507 0.11990 0.12426 0.13107 0.13201 0.13876 0.13916 0.14357 0.14635 0.15180 0.15297 0.15879 0.16166 0.16641 0.16873 0.17275 0.17490 0.17850 0.17922 0.18168 0.18716 0.19177 0.19542 0.19757 0.20178 0.20289 0.20833 0.21184 0.21673 0.22035 0.22982 0.23216 0.23605 0.23687 0.23957 0.24398 0.25198 0.26214 0.26828 0.26982 0.27893 0.28483 0.28650 0.29286 0.29822 0.30149 0.30639 0.30823 0.31433 0.31752 0.32199 0.32487 0.33178 0.34422 0.34771 0.35197 0.35764 0.36887 0.37262 0.37993 0.38925 0.39136 0.39343 0.39656 0.40252 0.40937 0.41371 0.42018 0.42466 0.43169 0.43572 0.44116 0.44759 0.44886 0.45471 0.45610 0.46322 0.47329 0.48413 0.49174 0.50120 0.51296 0.51721 0.52709 0.53549 0.53920 0.55159 0.55443 0.56524 0.57590 0.57685 0.58974 0.59717 0.60262 0.61829 0.62662 0.63751 0.64084 0.65417 0.67343 0.69509 0.71726 0.72850 0.73502 0.74262 0.75878 0.76596 0.77806 0.79560 0.80651 0.81769 0.84616 0.85435 0.86258 0.87426 0.88148 0.89613 0.90156 0.92055 0.92562 0.93518 0.93977 0.95317 0.96455 0.96733 0.98355 0.99297 0.99871 1.01722 1.03021 1.03515 1.04022 1.05067 1.05728 1.06320 1.07860 1.08837 1.09616 1.09922 1.10822 1.11012 1.11859 1.12041 1.13406 1.14232 1.15897 1.16026 1.17559 1.17754 1.19950 1.22189 1.23811 1.24592 1.25145 1.27062 1.27557 1.29171 1.31463 1.34158 1.35751 1.37084 1.40976 1.43603 1.46523 1.47322 1.48854 1.56539 1.62810 1.67387 1.74180 1.79972 1.84373 22.34078 22.48017 22.51819 22.54277 22.57094 22.58963 22.61571 22.62119 22.63755 22.64419 22.66673 22.67963 22.69500 22.70790 22.71431 22.72182 22.74579 22.76631 22.76933 22.77911 22.81871 41.53191 41.56731 41.59164 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 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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 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 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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 1.13231 0.85946 0.94211 0.91648 1.16740 1.14707 1.13371 0.39806 0.42213 0.32838 1.13232 0.85949 0.93720 0.92774 1.16140 1.16884 1.11334 0.38443 0.41224 0.40295 1.13233 0.85936 0.94511 0.90132 0.97410 1.14824 1.30645 0.17994 0.34485 0.47706 1.17436 0.81382 0.71842 0.52906 0.85863 0.86077 0.85753 -0.09127 -0.02752 -0.13097 1.17432 0.81393 0.71577 0.61670 0.87010 0.85732 0.89219 0.03305 0.03951 0.12502 1.17430 0.81397 0.71769 0.60381 0.86372 0.86207 0.89754 0.04591 0.00674 0.12385 1.17446 0.81383 0.73093 0.65214 0.83561 0.79728 0.90401 0.07266 0.06479 0.25890 1.17427 0.81407 0.71664 0.70376 0.85045 0.89357 0.92599 0.08211 0.19665 0.28724 1.17455 0.81379 0.74058 0.50491 0.85089 0.89790 0.72478 -0.02879 0.06671 -0.06993 1.17432 0.81394 0.71878 0.60352 0.85929 0.86724 0.89325 0.01984 0.08508 0.13204 1.17429 0.81410 0.71959 0.66943 0.85819 0.90255 0.89769 0.09966 0.19656 0.20431 1.17429 0.81414 0.71965 0.64978 0.86908 0.87158 0.91580 0.11057 0.13250 0.22776 1.17427 0.81415 0.71829 0.67078 0.87293 0.88669 0.90548 0.10074 0.15252 0.21645 1.17420 0.81422 0.71923 0.73485 0.92589 0.93075 0.86472 0.25791 0.27247 0.15860 1.17430 0.81416 0.72423 0.64444 0.87756 0.89013 0.89225 0.12327 0.17362 0.20530 1.17436 0.81377 0.74574 0.47513 0.89922 0.90212 0.78951 -0.06343 -0.16081 0.16889 1.17425 0.81414 0.72085 0.66781 0.87532 0.88878 0.91350 0.13368 0.18201 0.21206 1.17440 0.81381 0.75171 0.43906 0.91507 0.89613 0.76669 -0.14407 -0.10570 0.18984 1.17423 0.81434 0.72258 0.69200 0.87360 0.91971 0.91575 0.15988 0.20737 0.21344 1.17436 0.81395 0.74741 0.57837 0.91622 0.93173 0.77204 0.01791 0.16585 0.25550 1.17430 0.81398 0.74274 0.58517 0.91972 0.91788 0.80574 0.11070 0.22105 0.25753 1.17430 0.81407 0.74194 0.55054 0.92542 0.90378 0.81248 0.09367 0.11379 0.28599 1.17446 0.81397 0.77432 0.32770 0.76457 0.94994 0.81604 -0.05115 -0.07568 0.18680 1.17435 0.81432 0.74809 0.68468 0.84319 0.83213 0.95961 0.15772 0.13298 0.18893 0.51578 0.26191 0.51622 0.24168 0.51817 0.25589 0.51015 0.24047 0.51597 0.27194 0.51219 0.28382 0.51387 0.29520 0.51366 0.26020 0.51414 0.26010 0.51744 0.29261 0.51669 0.26484 0.51400 0.27103 0.51453 0.26818 0.51174 0.23463 0.50872 0.24939 0.51250 0.26623 0.51289 0.28359 0.51152 0.26597 0.51364 0.26018 0.46969 0.16292 0.48560 0.16597 0.50980 0.22414 0.51084 0.28635 0.51070 0.27756 0.51876 0.26094 0.51283 0.23356 0.51614 0.24610 0.51334 0.24448 0.51196 0.26960 0.51197 0.26906 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 O O O 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 -0.447117 -0.499958 -0.268762 0.437174 -0.137905 -0.109610 -0.304613 -0.644750 0.324600 -0.167316 -0.536370 -0.485155 -0.512312 -0.852851 -0.519251 0.255507 -0.582404 0.303063 -0.692903 -0.373342 -0.548810 -0.415976 0.319031 -0.536005 0.222311 0.242098 0.225941 0.249381 0.212088 0.203996 0.190929 0.226139 0.225762 0.189946 0.218478 0.214970 0.217292 0.253636 0.241890 0.221271 0.203521 0.222511 0.226176 0.367389 0.348429 0.266064 0.202812 0.211735 0.220305 0.253610 0.237759 0.242179 0.218438 0.218979 0.00000 -7.14645546e-03 -7.49878552e-01 3.44257962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0182 -1.9060 0.8750 2.0973 -132.0341 -143.4279 -146.3707 27.0224 0.8345 2.4940 8.5768 -2.8170 -5.7598 27.0224 0.8345 2.4940 126.1872 -21.9582 4.8476 37.3104 -10.4642 1.5658 -6.3614 -1.6661 -1.7404 -0.1690 -11289.1962 -1644.8369 -667.3419 916.8290 160.8956 15.7308 26.1387 -46.1419 11.1723 -2426.9524 -2271.8650 -375.9055 48.1791 13.5021 -17.6925 0 -1042.5226802 7.79E-9 2.531E-5 6.3766277,-2.0943817,-4.282246,20.0904718,0.6204314,1.8541957 C01 [X(C21H30O3)] -0.0071465 -0.7498786 0.344258 @ -0.000003883 0.000088263 0.000021529 0.000046466 -0.000020892 0.000157646 -0.000054220 -0.000006227 -0.000005668 0.000024135 0.000007488 0.000039981 0.000040286 0.000015500 -0.000003459 -0.000018290 0.000019828 0.000000615 -0.000034134 0.000007902 -0.000108722 0.000030861 -0.000068059 0.000005828 -0.000081444 0.000039225 -0.000074797 -0.000004736 0.000004264 0.000001096 -0.000012236 -0.000002069 -0.000023920 -0.000008558 0.000009664 0.000010849 -0.000008398 -0.000000658 0.000015963 0.000011118 -0.000032149 -0.000011559 0.000009293 -0.000030059 0.000044092 0.000009774 -0.000034103 -0.000008661 0.000005831 0.000006303 0.000009978 0.000011559 0.000006159 0.000002976 -0.000021546 0.000029834 0.000012086 0.000018529 -0.000008404 -0.000005291 0.000027001 0.000024460 0.000003312 -0.000000606 -0.000014903 -0.000006905 -0.000012973 -0.000005769 0.000015779 0.000004355 0.000003819 0.000011234 0.000008984 0.000000586 0.000004944 -0.000007688 0.000007381 -0.000016642 0.000007971 0.000011495 -0.000036403 0.000000458 -0.000009575 0.000004209 0.000004107 0.000001508 0.000013115 -0.000006780 0.000006829 0.000002113 0.000006545 0.000006270 -0.000004130 -0.000011317 -0.000009856 -0.000006318 0.000008062 -0.000004372 -0.000003736 -0.000007882 0.000001615 -0.000016192 -0.000001463 -0.000001136 0.000005700 0.000000657 0.000002062 0.000005305 0.000012084 -0.000012369 0.000003698 0.000009510 0.000006876 0.000008732 0.000006670 0.000006296 -0.000006918 0.000016728 -0.000002317 -0.000027956 0.000001944 0.000000858 0.000015780 -0.000003654 -0.000002628 0.000005830 0.000000132 0.000000868 0.000010105 -0.000005523 -0.000036173 0.000039765 -0.000034252 0.000009642 -0.000048741 -0.000000511 -0.000019478 -0.000046869 0.000021975 0.000019719 -0.000004230 -0.000019170 0.000003372 0.000001617 0.000009681 -0.000007946 -0.000006411 -0.000000368 -0.000001986 0.000010415 0.000001341 -0.000006744 -0.000008365 0.000001163 -0.000001996 0.000003408 0.000003168 -0.000001861 -0.000002446 -0.000000753 -0.000006359 -0.000003359 300.2228999999998 AuxInfo=1/0/N:19,14,24,15,17,22,13,20,12,11,21,8,18,23,16,10,6,5,7,4,9,1,2,3/CRV:6.3,8.3,11.3,13.3,14.3,15.3/rA:54OOOCCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s9;s10;s13;s16s17;s15;s16;s18;s20;s3s21s22;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s2;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242863 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:19,14,24,15,17,22,13,20,12,11,21,8,18,23,16,10,6,5,7,4,9,1,2,3/CRV:6.3,8.3,11.3,13.3,14.3,15.3/rA:54OOOCCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s9;s10;s13;s16s17;s15;s16;s18;s20;s3s21s22;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s2;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22218.inp" -scrdir="/scratch/" chk=000242863-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 000242863 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 16 16 16 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000036 0.026481 0.006951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.972754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.0289670633 300 696 300 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 54 54 54 1.00e+00 60 F C21H30O3 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 0 300.2228999999998 AuxInfo=1/0/N:19,14,24,15,17,22,13,20,12,11,21,8,18,23,16,10,6,5,7,4,9,1,2,3/CRV:6.3,8.3,11.3,13.3,14.3,15.3/rA:54OOOCCCCCCCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s9;s10;s13;s16s17;s15;s16;s18;s20;s3s21s22;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s2;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7165306 0.0985492 0.0920435 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= 20910 NPrTT= 104790 LenC2= 17594 LenP2D= 54778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.11D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 282 283 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1042.04350422222 -1042.17986600086 -0.136361778631 -1042.49671139254 -0.316845391685 -1042.50685599835 -0.010144605807 -1042.52024290229 -0.013386903941 -1042.52178006845 -0.001537166156 -1042.52185591110 -0.000075842651 -1042.52186631939 -0.000010408292 -1042.52264435587 -0.000778036481 -1042.52265807515 -0.000013719283 -1042.52265568283 0.000002392321 -1042.52265862645 -0.000002943618 -1042.52265868657 -0.000000060115 -1042.52265868770 -0.000000001133 -1042.52265868793 -0.000000000235 -1042.52265868794 -0.000000000004 -1042.52265869 16 1.037165053281e+03 -6.748438634581e+03 2.508721955549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523252 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= 730000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.66D+02 1.07D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.13D+02 3.20D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 4.00D-01 5.54D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.76D-04 1.78D-03. 81 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.53D-08 6.89D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.22D-12 6.33D-08. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.81D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 735 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.304 -8.300 213.861 3.666 7.313 161.884 451.145 -4.972 400.642 5.606 26.782 299.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10063.800S Thu Feb 1 18:26:51 2018 -18.78389 -18.77222 -18.73547 -9.96052 -9.95304 -9.94538 -9.93537 -9.90565 -9.90447 -9.89874 -9.89748 -9.89616 -9.89587 -9.89447 -9.89402 -9.89371 -9.89309 -9.88990 -9.88844 -9.88820 -9.88500 -9.88492 -9.88127 -9.86537 -0.95873 -0.94275 -0.90328 -0.78457 -0.76844 -0.73255 -0.71466 -0.69824 -0.67997 -0.67173 -0.65364 -0.63049 -0.62730 -0.60399 -0.59828 -0.56830 -0.55788 -0.54368 -0.53199 -0.51359 -0.50743 -0.48962 -0.47223 -0.46161 -0.44551 -0.43488 -0.42725 -0.41423 -0.41103 -0.40610 -0.40400 -0.39708 -0.39378 -0.38616 -0.38427 -0.37451 -0.36656 -0.36276 -0.35827 -0.35593 -0.34867 -0.33691 -0.33594 -0.32805 -0.32570 -0.31804 -0.31688 -0.31073 -0.30831 -0.30463 -0.30183 -0.29684 -0.28993 -0.28767 -0.27714 -0.27322 -0.26944 -0.26413 -0.26014 -0.25431 -0.25123 -0.23712 -0.22964 -0.20867 -0.19509 -0.17964 -0.02977 -0.01412 0.02307 0.05026 0.06869 0.07678 0.08367 0.09112 0.09454 0.09616 0.09820 0.10324 0.10648 0.11270 0.11507 0.11990 0.12426 0.13108 0.13202 0.13876 0.13916 0.14357 0.14635 0.15180 0.15297 0.15879 0.16166 0.16641 0.16873 0.17275 0.17490 0.17849 0.17922 0.18169 0.18716 0.19177 0.19542 0.19757 0.20178 0.20289 0.20833 0.21184 0.21673 0.22035 0.22982 0.23216 0.23605 0.23687 0.23957 0.24399 0.25198 0.26214 0.26828 0.26982 0.27892 0.28483 0.28649 0.29286 0.29822 0.30150 0.30638 0.30823 0.31434 0.31752 0.32198 0.32486 0.33177 0.34421 0.34771 0.35197 0.35764 0.36887 0.37262 0.37992 0.38925 0.39136 0.39343 0.39656 0.40252 0.40937 0.41370 0.42018 0.42466 0.43169 0.43572 0.44116 0.44758 0.44886 0.45471 0.45610 0.46321 0.47329 0.48413 0.49174 0.50119 0.51296 0.51720 0.52709 0.53549 0.53920 0.55160 0.55444 0.56525 0.57591 0.57685 0.58974 0.59718 0.60264 0.61831 0.62664 0.63752 0.64083 0.65417 0.67343 0.69510 0.71726 0.72850 0.73502 0.74262 0.75879 0.76596 0.77806 0.79560 0.80651 0.81769 0.84616 0.85435 0.86258 0.87426 0.88147 0.89613 0.90156 0.92055 0.92562 0.93518 0.93977 0.95317 0.96456 0.96733 0.98355 0.99297 0.99871 1.01721 1.03020 1.03516 1.04022 1.05067 1.05728 1.06319 1.07860 1.08838 1.09616 1.09922 1.10822 1.11012 1.11860 1.12041 1.13407 1.14232 1.15897 1.16026 1.17559 1.17754 1.19950 1.22190 1.23811 1.24592 1.25144 1.27062 1.27558 1.29171 1.31463 1.34158 1.35751 1.37084 1.40976 1.43603 1.46524 1.47322 1.48854 1.56538 1.62810 1.67388 1.74180 1.79972 1.84373 22.34077 22.48017 22.51819 22.54277 22.57094 22.58962 22.61571 22.62119 22.63755 22.64419 22.66673 22.67963 22.69500 22.70790 22.71431 22.72181 22.74579 22.76631 22.76933 22.77911 22.81871 41.53191 41.56731 41.59165 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 O O O 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 -0.447132 -0.499966 -0.268757 0.437267 -0.137896 -0.109421 -0.304609 -0.644777 0.324661 -0.167357 -0.536360 -0.485147 -0.512314 -0.852900 -0.519290 0.255468 -0.582365 0.303037 -0.692880 -0.373348 -0.548813 -0.415984 0.319043 -0.536009 0.222260 0.242024 0.225927 0.249390 0.212083 0.203987 0.190910 0.226131 0.225755 0.189935 0.218480 0.214962 0.217284 0.253644 0.241901 0.221271 0.203520 0.222509 0.226170 0.367389 0.348427 0.266053 0.202805 0.211733 0.220313 0.253612 0.237768 0.242181 0.218441 0.218983 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 O C C C C C C C C C C C C C C C C C C C C C -0.079743 -0.151540 -0.268757 0.437267 0.084365 0.132603 -0.078682 -0.183304 0.324661 0.036629 -0.119319 -0.069457 -0.078872 -0.140071 -0.094499 0.255468 -0.133686 0.303037 -0.012289 -0.153035 -0.295201 -0.178216 0.319043 0.143595 0.00000 -1.06535100e-02 7.56463816e-01 -3.29345436e-01 3.21303552e+02 -8.29963803e+00 2.13860782e+02 3.66622154e+00 7.31288174e+00 1.61884354e+02 -12.9939 -3.3913 -0.0008 0.0007 0.0010 7.5949 23.3051 55.3575 68.9262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9606 55.3391 68.5580 81.1802 87.2833 100.5927 133.4531 155.8497 165.7738 175.6834 188.2434 191.7208 209.0522 218.2202 220.5598 230.5462 245.8828 264.2101 268.6945 289.9198 302.2672 310.5927 324.0839 355.3623 369.1177 370.7154 388.3334 413.8378 414.9886 441.9380 456.4392 483.0914 492.0706 510.5803 530.6658 538.0591 549.8530 566.4252 584.8885 608.7964 627.7241 650.7792 710.0502 716.1750 745.1448 756.6724 777.3396 785.5392 813.1168 826.3882 846.6580 853.4858 872.4109 885.0720 893.3318 909.9003 924.2927 934.4484 943.6595 974.7103 990.6321 996.3098 1004.3939 1016.0595 1022.3066 1034.4031 1039.7329 1055.0500 1067.5158 1077.8555 1087.7304 1104.7787 1113.1424 1116.9711 1119.0450 1129.7899 1134.5572 1145.3054 1151.8743 1160.0607 1176.8112 1182.3493 1185.7968 1203.0611 1208.9735 1220.4173 1236.2164 1244.5416 1250.1761 1252.3005 1269.8400 1270.6667 1275.8143 1283.8112 1289.8236 1307.7164 1316.3181 1328.2164 1329.6505 1332.6578 1337.2915 1343.6017 1344.9447 1351.8806 1372.7310 1378.0269 1386.3851 1394.4667 1405.5234 1423.0671 1437.7590 1457.5865 1459.1809 1460.0979 1465.8924 1466.7737 1469.4704 1469.9319 1473.6808 1475.0809 1487.2245 1489.2803 1494.4869 1495.3104 1576.5959 1624.5955 2892.5185 2900.3459 2946.6902 2953.4155 2955.2091 2957.6237 2959.1431 2970.5304 2975.3531 2983.9641 2988.5338 2994.9316 2999.0410 3013.7104 3019.1407 3027.0256 3032.7812 3040.3035 3040.8618 3058.9918 3077.5865 3084.6541 3093.4229 3095.1687 3120.7191 3135.9240 3138.2166 3162.8504 3433.4675 3586.4480 4.1017 4.0806 3.4695 3.7274 3.9672 3.4845 2.4392 3.0773 1.7821 2.3039 1.9903 1.6443 1.8952 1.6933 2.0072 1.6684 1.5261 2.8523 2.6788 3.0542 3.2273 3.2302 3.0124 3.5328 3.1307 2.5120 3.6030 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