Gaussian 09 GINC-KIMIK2097 CBGUSER 000147320 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:18,17,14,11,12,15,20,9,16,10,19,8,21,3,5,4,13,7,6,2,1/CRV:13.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s5;s1s6;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27206.inp" -scrdir="/scratch/" chk=000147320.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 51 21 4 5 11 22 7 9 23 6 12 24 10 13 17 8 16 18 14 19 25 10 26 27 28 29 14 30 31 15 32 33 15 34 35 36 37 38 20 39 40 41 42 43 44 45 46 21 47 48 21 49 50 1.4145 0.9715 1.2299 1.5636 1.5324 1.5344 1.0949 1.5729 1.5527 1.0989 1.5413 1.5264 1.1032 1.5339 1.5414 1.5499 1.5665 1.557 1.5517 1.5384 1.5405 1.1001 1.5399 1.0942 1.0955 1.0978 1.0967 1.5268 1.0966 1.0964 1.5394 1.0948 1.0957 1.5407 1.0967 1.0971 1.0965 1.0957 1.0959 1.5202 1.0956 1.0998 1.0946 1.0963 1.0932 1.0923 1.0949 1.0966 1.5088 1.0965 1.0942 1.5065 1.0939 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 11 3 3 3 7 7 9 3 3 3 6 6 12 5 5 5 10 10 13 4 4 4 8 8 16 7 7 7 14 14 19 4 4 4 10 10 26 6 6 6 9 9 28 3 3 3 14 14 30 5 5 5 15 15 32 1 1 1 6 6 15 8 8 8 11 11 35 12 12 12 13 13 37 7 7 7 20 20 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 21 21 47 16 16 16 21 21 49 2 2 19 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 51 5 11 22 11 22 22 7 9 23 9 23 23 6 12 24 12 24 24 10 13 17 13 17 17 8 16 18 16 18 18 14 19 25 19 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 6 15 34 15 34 34 11 35 36 35 36 36 13 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 47 48 47 48 48 21 49 50 49 50 50 19 20 20 108.9517 108.6115 111.3766 109.6232 111.4486 108.6366 107.0927 111.8432 111.9038 105.9414 114.2476 107.2915 104.8987 112.6684 119.1864 106.6535 103.5018 108.3787 105.9188 108.0597 99.3133 114.7191 114.7751 109.4811 110.309 109.3907 112.8014 111.1089 108.214 109.322 105.8826 112.1262 113.1366 107.7833 109.8486 107.211 106.3741 113.4994 110.4489 109.8497 109.0416 107.378 106.3318 111.5883 110.0254 110.6698 108.4446 109.6576 106.2916 112.2938 109.8225 110.0478 108.486 109.8251 106.1685 104.0138 112.0298 111.4767 111.3277 110.3822 107.6431 113.8039 110.8923 107.7491 104.0336 110.8032 109.5131 113.177 109.9306 109.558 109.1647 108.9873 105.7504 106.2507 110.6686 110.678 112.7489 109.8631 106.6835 114.3154 111.0103 108.5691 109.345 107.6994 105.4689 112.5448 110.6522 112.7044 107.2185 106.7136 106.654 113.123 111.5235 110.7647 107.4766 106.8508 106.774 111.6632 109.5118 112.5939 108.3087 107.2327 107.344 109.505 112.1023 109.6239 108.9102 108.8299 107.8021 121.6883 121.6999 116.3863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 5 5 5 11 11 11 22 22 22 4 4 4 11 11 11 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 13 13 13 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 13 13 13 4 4 4 16 16 16 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 8 8 8 16 16 16 7 7 7 19 19 19 25 25 25 7 7 7 14 14 14 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 1 6 6 6 34 34 34 7 7 7 39 39 39 40 40 40 8 8 47 47 48 48 16 16 49 49 50 50 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 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 15 34 7 9 23 7 9 23 7 9 23 6 12 24 6 12 24 6 12 24 14 30 31 14 30 31 14 30 31 8 16 18 8 16 18 8 16 18 10 26 27 10 26 27 10 26 27 10 13 17 10 13 17 10 13 17 15 32 33 15 32 33 15 32 33 9 28 29 9 28 29 9 28 29 1 15 34 1 15 34 1 15 34 41 42 43 41 42 43 41 42 43 14 19 25 14 19 25 14 19 25 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 11 35 36 11 35 36 11 35 36 21 47 48 21 47 48 21 47 48 6 28 29 6 28 29 6 28 29 8 35 36 8 35 36 8 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 21 49 50 21 49 50 21 49 50 2 20 2 20 2 20 2 19 2 19 2 19 69.8271 -47.0497 -166.8895 178.2798 -52.0743 61.6945 55.1754 -175.1788 -61.4099 -63.1614 66.4844 -179.7467 60.0095 -178.4494 -58.7795 -176.9294 -55.3883 64.2816 -59.17 62.3711 -177.959 -53.3305 -174.132 69.3402 -174.7977 64.4008 -52.127 66.5157 -54.2858 -170.8136 -54.8781 -175.3702 65.9111 176.7079 56.2158 -62.5028 60.8874 -59.6046 -178.3233 49.8738 -72.9332 170.0872 178.2571 55.4501 -61.5295 -64.5383 172.6548 55.6751 -62.5088 177.4823 59.9212 167.4167 47.4078 -70.1533 55.2683 -64.7406 177.6983 -160.7662 78.8778 -41.8228 -34.7432 -155.0992 84.2003 79.19 -41.166 -161.8666 56.6716 -63.7507 179.0799 166.4248 46.0025 -71.167 -68.9122 170.6654 53.496 -162.5022 -41.7036 75.895 82.5569 -156.6445 -39.046 -41.6692 79.1294 -163.272 61.0047 -179.0621 -59.7411 -177.337 -57.4038 61.9172 -50.1163 69.8169 -170.8621 53.9103 -71.0017 171.6758 177.163 52.2509 -65.0715 -67.96 167.128 49.8055 65.4739 -58.7846 -174.279 -55.6895 -179.948 64.5575 -172.8046 62.9369 -52.5576 -54.8718 66.4225 -174.8061 65.9579 -172.7477 -53.9763 -177.6742 -56.3798 62.3916 -53.8942 -176.2445 67.9551 72.8127 -49.5376 -165.338 -171.9999 65.6498 -50.1506 -50.1457 -170.103 70.5552 -176.2817 63.7611 -55.5807 68.0002 -51.957 -171.2988 -52.4705 68.8742 -175.4577 71.1086 -167.5467 -51.8786 -174.0745 -52.7299 62.9382 53.177 175.9531 -68.9916 174.7455 -62.4784 52.5769 -69.6193 53.1568 168.2121 8.1289 130.8435 -111.0999 128.9571 -108.3284 9.7282 -111.5599 11.1547 129.2113 144.0884 22.6966 -96.1507 21.3564 -100.0354 141.1173 -97.1312 141.477 22.6297 54.9305 -66.0626 174.2594 -179.9272 59.0797 -60.5983 -65.8003 173.2066 53.5286 -135.0031 50.3662 -14.3408 171.0285 101.2153 -73.4154 133.4851 -51.8849 -103.6072 71.0228 13.6682 -171.7018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86436 LenC2= 15922 LenP2D= 51306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.44D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00236 0.00255 0.00316 0.00458 0.00538 0.00556 0.00594 0.00648 0.00831 0.01274 0.01359 0.01480 0.01661 0.01978 0.02056 0.02395 0.02653 0.02852 0.03355 0.03442 0.03745 0.03772 0.03972 0.04032 0.04157 0.04237 0.04312 0.04462 0.04526 0.04629 0.04659 0.04736 0.04777 0.04827 0.04889 0.04917 0.05013 0.05053 0.05204 0.05223 0.05279 0.05301 0.05509 0.05518 0.05545 0.05576 0.05620 0.05654 0.05843 0.05974 0.06170 0.06353 0.06964 0.06969 0.07190 0.07257 0.07337 0.07420 0.07978 0.08065 0.08215 0.08290 0.08310 0.08477 0.08698 0.08781 0.08976 0.09436 0.10027 0.10050 0.10987 0.11202 0.11940 0.12435 0.13034 0.13957 0.14127 0.15116 0.15764 0.15834 0.15983 0.15999 0.16004 0.16034 0.16100 0.16296 0.17189 0.17915 0.18324 0.19246 0.20379 0.21103 0.22042 0.23643 0.24532 0.24990 0.25759 0.26322 0.26584 0.27336 0.27382 0.27497 0.27619 0.27738 0.27951 0.28355 0.28647 0.28960 0.29058 0.29177 0.29771 0.30127 0.30681 0.31069 0.32917 0.33576 0.33716 0.33734 0.33855 0.33965 0.34016 0.34046 0.34055 0.34064 0.34074 0.34089 0.34100 0.34107 0.34129 0.34165 0.34176 0.34192 0.34225 0.34232 0.34234 0.34255 0.34284 0.34336 0.34395 0.34438 0.34606 0.34716 0.36273 0.38915 0.52834 0.89015 RFO step: Lambda=-9.20448671D-08. 1 2 0.00052327 0.00000024 0.00000038 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 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-0.00066 -0.00054 -0.00062 -0.00068 0.00005 0.00012 0.00007 0.00002 0.00010 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00019 0.00007 -0.00007 0.00017 0.00004 -0.00009 0.00015 0.00002 0.00015 0.00008 0.00012 0.00027 0.00019 0.00024 0.00024 0.00017 0.00021 -0.00038 -0.00045 -0.00037 -0.00026 -0.00033 -0.00025 -0.00035 -0.00042 -0.00034 0.00045 0.00034 0.00038 0.00027 0.00017 0.00020 0.00027 0.00017 0.00021 -0.00040 -0.00040 -0.00042 -0.00032 -0.00033 -0.00034 -0.00028 -0.00029 -0.00030 0.00023 0.00020 0.00019 0.00033 0.00030 0.00029 0.00019 0.00016 0.00015 -0.00007 -0.00002 -0.00005 -0.00021 -0.00015 -0.00018 -0.00010 -0.00004 -0.00007 -0.00014 -0.00017 -0.00018 -0.00023 -0.00026 -0.00027 -0.00024 -0.00027 -0.00028 -0.00001 0.00001 0.00002 0.00003 0.00005 0.00006 0.00006 0.00008 0.00010 0.00060 0.00064 0.00066 0.00074 0.00079 0.00081 0.00069 0.00074 0.00076 -0.00030 -0.00031 -0.00030 -0.00050 -0.00051 -0.00051 -0.00035 -0.00036 -0.00036 0.00023 0.00027 0.00019 0.00033 0.00038 0.00030 0.00031 0.00036 0.00027 0.00067 0.00068 0.00056 0.00056 0.00075 0.00075 -0.00074 -0.00075 -0.00084 -0.00084 -0.00071 -0.00072 -0.00043 0.00009 0.00003 -0.00007 -0.00003 0.00005 0.00006 0.00019 0.00001 0.00003 -0.00019 -0.00001 0.00010 -0.00001 0.00022 0.00007 0.00010 -0.00003 -0.00001 0.00003 0.00019 0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00005 -0.00002 0.00002 -0.00012 -0.00004 0.00005 0.00029 0.00011 -0.00002 0.00000 0.00004 -0.00003 0.00008 0.00001 -0.00001 -0.00002 0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00006 0.00005 -0.00002 0.00018 0.00003 0.00004 0.00005 -0.00004 -0.00015 0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00006 0.00005 0.00000 -0.00011 0.00006 0.00005 -0.00005 0.00003 -0.00006 0.00019 -0.00018 0.00009 -0.00004 -0.00002 0.00009 0.00002 -0.00013 0.00011 0.00004 -0.00007 -0.00006 0.00003 -0.00005 -0.00011 -0.00005 0.00007 -0.00005 0.00011 0.00004 0.00000 -0.00011 0.00008 -0.00010 0.00006 0.00007 -0.00002 0.00003 -0.00012 0.00005 0.00001 0.00005 -0.00003 0.00021 -0.00026 0.00006 -0.00008 0.00009 0.00012 0.00024 0.00001 -0.00002 -0.00023 -0.00016 -0.00007 -0.00003 -0.00001 0.00004 -0.00003 0.00011 -0.00003 0.00014 0.00005 -0.00014 -0.00015 0.00012 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00013 -0.00001 0.00009 0.00002 0.00003 0.00000 0.00005 -0.00003 -0.00007 -0.00001 0.00004 0.00003 -0.00030 0.00002 -0.00019 0.00013 0.00020 0.00017 -0.00028 -0.00010 0.00011 0.00007 0.00006 0.00015 0.00010 0.00006 -0.00016 0.00059 0.00031 0.00037 -0.00011 -0.00004 -0.00006 -0.00010 -0.00003 -0.00005 -0.00024 -0.00017 -0.00019 -0.00010 -0.00011 -0.00002 -0.00006 -0.00007 0.00002 -0.00010 -0.00011 -0.00002 -0.00021 -0.00029 -0.00030 -0.00025 -0.00032 -0.00034 -0.00008 -0.00016 -0.00017 0.00037 0.00023 0.00044 0.00032 0.00018 0.00039 0.00035 0.00021 0.00041 0.00012 0.00030 0.00024 0.00020 0.00037 0.00032 0.00015 0.00032 0.00027 0.00013 0.00020 0.00043 0.00017 0.00024 0.00047 0.00015 0.00022 0.00045 -0.00060 -0.00077 -0.00084 -0.00058 -0.00075 -0.00083 -0.00068 -0.00085 -0.00093 0.00001 0.00020 0.00013 -0.00006 0.00014 0.00007 -0.00019 0.00001 -0.00006 -0.00018 0.00020 -0.00010 -0.00019 0.00019 -0.00011 -0.00025 0.00013 -0.00017 0.00045 0.00038 0.00043 0.00068 0.00061 0.00066 0.00060 0.00054 0.00059 -0.00032 -0.00035 -0.00026 -0.00026 -0.00030 -0.00020 -0.00035 -0.00039 -0.00030 0.00039 0.00044 0.00037 0.00025 0.00031 0.00023 0.00025 0.00031 0.00023 -0.00045 -0.00045 -0.00049 -0.00034 -0.00035 -0.00038 -0.00030 -0.00031 -0.00034 0.00006 0.00008 -0.00003 0.00015 0.00017 0.00006 0.00007 0.00009 -0.00002 -0.00025 -0.00023 -0.00034 -0.00038 -0.00036 -0.00047 -0.00036 -0.00034 -0.00044 -0.00008 -0.00029 -0.00022 -0.00026 -0.00046 -0.00039 -0.00018 -0.00038 -0.00032 0.00017 0.00012 0.00025 0.00024 0.00018 0.00031 0.00033 0.00028 0.00041 0.00062 0.00051 0.00079 0.00088 0.00078 0.00106 0.00098 0.00088 0.00116 -0.00023 -0.00031 -0.00027 -0.00053 -0.00061 -0.00057 -0.00017 -0.00025 -0.00021 0.00039 0.00054 0.00035 0.00035 0.00050 0.00031 0.00037 0.00052 0.00033 0.00163 0.00102 0.00155 0.00094 0.00193 0.00131 -0.00171 -0.00109 -0.00195 -0.00134 -0.00171 -0.00109 2.77350 1.87265 2.38277 2.96564 2.91330 2.92362 2.09856 2.97970 2.94209 2.10607 2.94485 2.93488 2.10940 2.91940 2.95299 2.93105 2.97343 2.95154 2.93989 2.93169 2.95372 2.10053 2.93600 2.09204 2.09166 2.09910 2.09273 2.92036 2.09239 2.09843 2.95971 2.08622 2.09204 2.96144 2.08966 2.09440 2.09337 2.09366 2.08536 2.93209 2.08973 2.09697 2.09047 2.09037 2.08389 2.08450 2.08870 2.09125 2.88060 2.08755 2.09605 2.88134 2.09674 2.08591 1.89458 1.89669 1.93896 1.90339 1.94791 1.89258 1.88334 1.95473 1.95213 1.83699 1.98866 1.87015 1.84921 1.98228 2.08583 1.85447 1.82037 1.84491 1.85971 1.88714 1.73477 1.98460 2.01801 1.93082 1.90305 1.91044 1.95770 1.94474 1.88454 1.90814 1.85641 1.95535 1.97446 1.86071 1.92241 1.88504 1.86012 1.97706 1.91856 1.91300 1.90795 1.89081 1.85210 1.93982 1.89976 1.93436 1.90596 1.91946 1.86258 1.96044 1.91526 1.90110 1.90968 1.92345 1.85069 1.81247 1.95785 1.93133 1.95629 1.94016 1.86726 2.02454 1.98752 1.79671 1.82323 1.90187 1.93061 1.96128 1.90926 1.90764 1.92150 1.90572 1.85537 1.85176 1.94225 1.96004 1.91513 1.93562 1.85999 1.99910 1.92522 1.88316 1.90993 1.88935 1.85069 1.95974 1.91402 1.95955 1.88842 1.86794 1.87052 1.97115 1.93913 1.92213 1.87874 1.87687 1.87191 1.98108 1.92253 1.91176 1.89817 1.87486 1.87177 1.92378 1.91495 1.94465 1.89557 1.90401 1.87973 2.13820 2.14010 2.00479 1.25109 -0.86629 -2.95703 3.11456 -0.91173 1.08837 0.96501 -3.06127 -1.06118 -1.10864 1.14826 -3.13483 1.01965 -3.10239 -1.00104 -3.11937 -0.95823 1.14312 -1.04718 1.11397 -3.06787 -0.93651 -3.06487 1.19940 -3.05635 1.09848 -0.92044 1.14915 -0.97921 -2.99812 -0.96550 -3.05690 1.14717 3.08001 0.98860 -1.09051 1.04050 -1.05090 -3.13001 0.90510 -1.23493 3.01898 -3.13907 1.00408 -1.02520 -1.08746 3.05569 1.02641 -1.06125 3.10969 1.09025 2.92252 0.81028 -1.20917 0.96506 -1.14718 3.11656 -2.82589 1.34119 -0.74265 -0.58820 -2.70431 1.49504 1.35859 -0.75752 -2.84136 0.98207 -1.11772 3.12219 2.90776 0.80797 -1.23531 -1.20168 2.98171 0.93843 -2.92087 -0.71793 1.34575 1.34806 -2.73219 -0.66851 -0.84001 1.36293 -2.85657 1.01829 3.11833 -1.08746 -3.13743 -1.03739 1.04001 -0.89956 1.20048 -3.00531 0.95382 -1.23187 3.01244 3.08956 0.90386 -1.13501 -1.18088 2.91660 0.87774 1.12747 -1.03637 -3.05061 -0.97898 3.14036 1.12612 -3.02544 1.09390 -0.92034 -0.93175 1.18137 -3.03031 1.18227 -2.98780 -0.91629 -3.07022 -0.95710 1.11441 -0.95045 -3.09023 1.16809 1.26362 -0.87615 -2.90102 -2.99453 1.14888 -0.87598 -0.86438 -2.99751 1.23091 -3.06774 1.08231 -0.97245 1.17483 -0.95830 -3.01306 -0.94559 1.15054 -3.09428 1.20032 -2.98675 -0.94838 -3.07192 -0.97580 1.06257 0.93671 3.06956 -1.18294 3.06824 -1.08210 0.94859 -1.18650 0.94636 2.97704 0.12750 2.20979 -1.98985 2.24465 -1.95625 0.12730 -1.94970 0.13259 2.21613 2.60043 0.50044 -1.54979 0.37455 -1.72544 2.50752 -1.66940 2.51379 0.46356 0.96849 -1.11818 3.08493 3.14047 1.05380 -1.02628 -1.13318 3.06333 0.98325 -2.27929 0.84748 -0.13270 2.99406 1.88779 -1.26863 2.25018 -0.87657 -1.93462 1.22182 0.10970 -3.01705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000011 0.004306 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959466e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 51 21 4 5 11 22 7 9 23 6 12 24 10 13 17 8 16 18 14 19 25 10 26 27 28 29 14 30 31 15 32 33 15 34 35 36 37 38 20 39 40 41 42 43 44 45 46 21 47 48 21 49 50 1.4679 0.9909 1.2609 1.5694 1.5417 1.5471 1.1105 1.5767 1.5569 1.1145 1.5584 1.5531 1.1162 1.5449 1.5625 1.551 1.5734 1.5619 1.5557 1.5514 1.5629 1.1115 1.5536 1.1071 1.1069 1.1108 1.1074 1.5454 1.1073 1.1104 1.5663 1.104 1.107 1.567 1.1057 1.1083 1.1078 1.1079 1.1035 1.5516 1.1058 1.1097 1.1062 1.1062 1.1027 1.1031 1.1053 1.1066 1.5244 1.1047 1.1092 1.5247 1.1095 1.1038 -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 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 13 4 4 4 5 5 11 3 3 3 7 7 9 3 3 3 6 6 12 5 5 5 10 10 13 4 4 4 8 8 16 7 7 7 14 14 19 4 4 4 10 10 26 6 6 6 9 9 28 3 3 3 14 14 30 5 5 5 15 15 32 1 1 1 6 6 15 8 8 8 11 11 35 12 12 12 13 13 37 7 7 7 20 20 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 21 21 47 16 16 16 21 21 49 2 2 19 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 51 5 11 22 11 22 22 7 9 23 9 23 23 6 12 24 12 24 24 10 13 17 13 17 17 8 16 18 16 18 18 14 19 25 19 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 6 15 34 15 34 34 11 35 36 35 36 36 13 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 47 48 47 48 48 21 49 50 49 50 50 19 20 20 108.5412 108.6706 111.0924 109.0531 111.6093 108.4452 107.9037 111.9954 111.8491 105.2526 113.9404 107.1543 105.9524 113.5739 119.5124 106.25 104.2997 105.712 106.5501 108.122 99.3979 113.7077 115.6266 110.6169 109.0471 109.4554 112.1701 111.4268 107.9712 109.327 106.372 112.0273 113.1262 106.615 110.1492 108.0029 106.5801 113.2831 109.9282 109.6031 109.3202 108.329 106.1155 111.1438 108.8546 110.8259 109.2093 109.9734 106.7135 112.3261 109.7342 108.932 109.4138 110.2052 106.0337 103.849 112.1643 110.6722 112.0839 111.1673 106.9811 115.9909 113.863 102.9434 104.4645 108.9825 110.6249 112.3771 109.3943 109.3004 110.0918 109.1915 106.2985 106.0997 111.2746 112.299 109.7367 110.9117 106.5631 114.5405 110.3074 107.8953 109.4328 108.2532 106.0343 112.2918 109.666 112.2687 108.1976 107.0233 107.173 112.9352 111.1062 110.1339 107.645 107.5344 107.2507 113.5252 110.1516 109.547 108.7495 107.4101 107.2346 110.2407 109.7244 111.4135 108.6044 109.0881 107.6921 122.5041 122.6155 114.8752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 5 5 5 11 11 11 22 22 22 4 4 4 11 11 11 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 13 13 13 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 13 13 13 4 4 4 16 16 16 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 8 8 8 16 16 16 7 7 7 19 19 19 25 25 25 7 7 7 14 14 14 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 1 6 6 6 34 34 34 7 7 7 39 39 39 40 40 40 8 8 47 47 48 48 16 16 49 49 50 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 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 11 35 36 11 35 36 11 35 36 21 47 48 21 47 48 21 47 48 6 28 29 6 28 29 6 28 29 8 35 36 8 35 36 8 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 21 49 50 21 49 50 21 49 50 2 20 2 20 2 20 2 19 2 19 2 71.6483 -49.6524 -169.4464 178.4573 -52.2359 62.3625 55.2969 -175.3963 -60.7979 -63.5064 65.8005 -179.6012 58.4274 -177.7475 -57.354 -178.7233 -54.8982 65.4953 -59.9934 63.8318 -175.7747 -53.6456 -175.5875 68.7378 -175.1015 62.9566 -52.7181 65.8465 -56.0955 -171.7701 -55.3404 -175.1611 65.7028 176.4529 56.6323 -62.5038 59.5965 -60.2241 -179.3602 51.8516 -70.773 172.9609 -179.867 57.5083 -58.7578 -62.3156 175.0597 58.7937 -60.8126 178.1607 62.442 167.4381 46.4115 -69.3073 55.2854 -65.7412 178.5401 -161.8771 76.8883 -42.5026 -33.6677 -154.9023 85.7067 77.8805 -43.3541 -162.745 56.2683 -64.0524 178.8806 166.6057 46.285 -70.782 -68.8404 170.8388 53.7719 -167.3428 -41.1457 77.1117 77.249 -156.5538 -38.2965 -48.1147 78.0825 -163.6602 58.3181 178.6454 -62.3315 -179.8006 -59.4732 59.5499 -51.5757 68.7517 -172.2253 54.6682 -70.5609 172.6152 177.0334 51.8044 -65.0195 -67.6393 167.1317 50.3078 64.5772 -59.4054 -174.8086 -56.1055 179.9119 64.5087 -173.3592 62.6582 -52.745 -53.3597 67.7136 -173.5958 67.7585 -171.1681 -52.4775 -175.8936 -54.8203 63.8704 -54.4605 -177.0616 66.9284 72.3918 -50.2092 -166.2192 -171.5778 65.8211 -50.1889 -49.5108 -171.7316 70.5455 -175.7467 62.0325 -55.6904 67.3336 -54.8871 -172.6101 -54.1733 65.9374 -177.2764 68.7878 -171.1015 -54.3153 -175.998 -55.8873 60.8988 53.6593 175.866 -67.7919 175.7833 -62.01 54.3321 -68.0005 54.2062 170.5484 7.2698 126.5822 -114.0555 128.5582 -112.1293 7.233 -111.7662 7.5463 126.9086 149.007 28.6908 -88.7805 21.4905 -98.8257 143.703 -95.64 144.0437 26.5724 55.4683 -64.0978 176.7332 179.9157 60.3496 -58.8193 -64.9478 175.4861 56.3171 -130.6873 48.4985 -7.6924 171.4934 108.0516 -72.7625 129.0234 -50.1614 -110.7337 70.0814 6.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.3448 1.3207 2.7749 3.8655 -160.2044 -128.5416 -130.2364 -7.9650 4.2198 -2.2099 -20.5436 11.1192 9.4244 -7.9650 4.2198 -2.2099 -99.2926 -0.6870 -17.3414 28.2700 39.9036 107.6684 -15.7142 1.9969 -4.2896 11.5478 -7411.1943 -1496.1310 -1041.8703 -172.0286 99.2813 -2.0950 3.7995 37.5339 12.6470 -1342.6444 -1355.2721 -418.9883 -65.8504 -31.9723 -2.6263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:18,17,14,11,12,15,20,9,16,10,19,8,21,3,5,4,13,7,6,2,1/CRV:13.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s5;s1s6;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248053 0.1811670 0.1713609 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 17391 NPrTT= 86436 LenC2= 15876 LenP2D= 51059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.733128057099 -890.925627760611 -0.192499703511 -891.185444754539 -0.259816993929 -891.148769929893 0.036674824646 -891.253502209312 -0.104732279418 -891.256328806633 -0.002826597321 -891.256412986800 -0.000084180168 -891.256428347845 -0.000015361044 -891.256864826639 -0.000436478795 -891.256865711355 -0.000000884716 -891.256865555652 0.000000155703 -891.256866209124 -0.000000653471 -891.256866263296 -0.000000054173 -891.256866264480 -0.000000001184 -891.256866264601 -0.000000000121 -891.256866264561 0.000000000040 -891.256866265 16 8.877156475596e+02 -5.860134874967e+03 2.187774461190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441657. IVT= 241132 IEndB= 241132 NGot= 2818572288 MDV= 2149081752 LenX= 2149081752 LenY= 2149008411 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22498857e-01 5.19597416e-01 1.09174636e+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 8 8 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 -0.020500282 -0.030242562 -0.015318199 0.044806284 0.003173007 -0.017889344 0.002902377 -0.000164801 -0.008008405 -0.000101680 -0.002280817 0.006314114 0.006341693 0.000770337 0.011213367 0.009726270 -0.008783132 -0.003245462 -0.000462627 -0.001732300 0.005721527 -0.008162785 0.002074975 -0.000230169 0.001220442 0.002996321 0.000246003 0.000717827 -0.000600686 0.001382451 -0.000199315 -0.000988998 0.001630746 0.000321054 0.010891535 0.000391298 0.004380734 0.011796494 0.009759504 0.000839020 0.001233366 0.003083459 0.001168503 0.012738826 -0.010349957 -0.008529801 0.001109462 0.005150796 0.000338434 0.002366282 -0.004165405 0.000196544 0.001334505 -0.002462588 0.006199485 -0.001286793 0.006785656 0.006407336 -0.002929401 0.002580379 -0.028984698 -0.001050921 -0.003148772 -0.002414847 -0.001265912 0.008947379 0.002433215 0.002415809 -0.009343742 0.001883256 -0.004972281 -0.006664222 0.005392996 -0.001805599 0.004787140 -0.000276509 -0.000941226 0.008078263 0.005875020 -0.005231908 -0.001246478 -0.000121522 0.001558436 -0.008460894 -0.003422911 -0.006095220 0.001563170 -0.004997046 0.005044432 0.000786083 0.000060357 -0.000371163 -0.008981208 0.002354425 0.006103759 -0.001226201 0.001366208 0.003022022 0.006725718 0.000135549 -0.006209724 -0.003538283 0.005283418 0.005381398 -0.001928775 -0.001079835 0.000191279 0.007514772 -0.006525573 -0.002643383 0.003737254 -0.004134273 0.002662101 -0.004065203 -0.004833050 -0.005008628 0.002653815 0.004096189 0.001811500 0.004979780 -0.004287765 0.007222697 0.002004966 -0.002463611 -0.005915272 -0.001296381 0.005189315 0.000447190 0.002678644 -0.005086123 0.005011019 0.001880920 -0.002615400 -0.006144829 0.000885269 0.006404814 0.000940391 0.001999661 0.002763796 0.004421612 -0.002091053 -0.008473450 0.000565472 -0.003896348 -0.007875061 -0.001040406 -0.004773503 0.003902900 -0.003742359 -0.004032392 -0.007159301 0.004164096 0.012880854 0.044806284 0.007336746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.270548605460 -891.270564596054 -0.000015990594 -891.270564448166 0.000000147888 -891.270564747271 -0.000000299105 -891.270564828332 -0.000000081061 -891.270564835261 -0.000000006929 -891.270564835470 -0.000000000210 -891.270564835454 0.000000000016 -891.270564835 8 8.865479418888e+02 -5.821268223599e+03 2.169033922444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441657. IVT= 241132 IEndB= 241132 NGot= 2818572288 MDV= 2149081752 LenX= 2149081752 LenY= 2149008411 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755146 -18.749083 -9.982646 -9.943685 -9.917515 -9.910204 -9.906077 -9.903321 -9.902137 -9.901473 -9.900564 -9.900411 -9.898809 -9.896970 -9.895557 -9.895153 -9.893951 -9.892790 -9.890409 -9.887926 -9.886892 -0.943124 -0.923278 -0.790954 -0.770866 -0.723270 -0.717443 -0.693089 -0.683258 -0.660568 -0.644655 -0.618487 -0.611771 -0.601851 -0.577132 -0.551645 -0.538717 -0.523227 -0.507087 -0.490282 -0.480966 -0.458874 -0.442886 -0.431372 -0.423164 -0.413207 -0.412989 -0.406496 -0.399941 -0.392578 -0.385274 -0.379878 -0.369877 -0.365972 -0.362634 -0.356552 -0.350636 -0.347219 -0.343290 -0.337430 -0.331478 -0.331044 -0.326467 -0.312133 -0.309067 -0.306840 -0.302017 -0.298979 -0.294964 -0.291232 -0.289327 -0.280304 -0.272844 -0.272223 -0.264287 -0.260543 -0.248954 -0.239999 -0.208818 -0.190364 -0.059737 0.037862 0.057289 0.067719 0.069579 0.071267 0.084658 0.090461 0.094841 0.095697 0.101627 0.107491 0.111279 0.113882 0.116259 0.121375 0.128065 0.131183 0.133248 0.136595 0.137514 0.145187 0.149710 0.151637 0.155283 0.161133 0.164461 0.166757 0.170554 0.174959 0.180567 0.182953 0.186765 0.190571 0.194059 0.197120 0.199982 0.205441 0.208401 0.216522 0.217700 0.225969 0.230989 0.235103 0.236398 0.243248 0.247751 0.250811 0.256339 0.262741 0.264256 0.270351 0.278015 0.280533 0.291878 0.298589 0.303104 0.313479 0.317760 0.327650 0.333169 0.337498 0.348553 0.352502 0.356173 0.357105 0.363685 0.372971 0.374681 0.378266 0.386899 0.398357 0.404304 0.405841 0.418265 0.424788 0.428932 0.439503 0.443227 0.453614 0.455920 0.460498 0.463367 0.477686 0.483165 0.493444 0.501602 0.507845 0.513473 0.519346 0.526950 0.540418 0.543774 0.555591 0.557347 0.571928 0.583079 0.588387 0.591557 0.606033 0.619247 0.639893 0.648837 0.658198 0.673153 0.696213 0.726003 0.749415 0.776440 0.791419 0.804967 0.816871 0.833130 0.842586 0.859074 0.883583 0.886963 0.894379 0.900576 0.908191 0.919967 0.937511 0.944007 0.957904 0.968055 0.977159 0.988189 1.008261 1.010897 1.019298 1.038825 1.046279 1.057071 1.067944 1.079585 1.083537 1.086532 1.095593 1.110780 1.114549 1.124655 1.130230 1.143590 1.155885 1.167242 1.179595 1.186768 1.189669 1.206133 1.233224 1.239732 1.241727 1.262027 1.270670 1.302035 1.310936 1.328161 1.346394 1.362579 1.401596 1.440279 1.457149 1.468254 1.486694 1.544422 1.614381 1.663788 1.668468 1.798356 22.409415 22.467843 22.551403 22.595485 22.600753 22.612355 22.625412 22.633142 22.644079 22.664155 22.669899 22.681599 22.693928 22.700291 22.705555 22.722746 22.742439 22.754165 22.771095 41.542272 41.557504 29.117828 29.117093 15.956571 15.959364 15.959700 15.958340 15.957884 15.957805 15.955453 15.956763 15.956953 15.954846 15.956365 15.957398 15.957134 15.957413 15.956956 15.956882 15.956952 15.955866 15.955719 2.639304 2.518210 1.284246 1.345362 1.402561 1.339610 1.407269 1.457401 1.432385 1.455784 1.421560 1.457747 1.460674 1.387759 1.353523 1.329265 1.434545 1.386743 1.262739 1.295864 1.227703 1.177037 1.008685 1.014085 1.127903 1.101330 1.089634 1.225126 1.312056 1.132942 1.216495 1.267929 1.275759 1.056693 1.332851 1.364161 1.185124 1.369218 1.166805 1.223932 1.257724 1.209070 1.315811 1.290255 1.354274 1.236276 1.489307 1.421352 1.317543 1.385292 1.308408 1.387978 1.433891 1.610835 1.362784 1.563581 1.530670 2.135900 2.295713 2.046517 1.352010 1.041977 1.174860 1.179159 1.190921 1.098977 1.095187 1.190569 1.093427 1.127531 1.247745 1.236750 1.191081 1.214297 1.130164 1.204967 1.143966 1.181911 1.272851 1.142084 1.181858 1.327311 1.412235 1.469071 1.234530 1.338534 1.213347 1.284200 1.256150 1.305387 1.359534 1.295740 1.290114 1.311701 1.365226 1.459629 1.392168 1.309992 1.496921 1.505088 1.387781 1.424172 1.487956 1.413037 1.392801 1.522282 1.412817 1.508795 1.439696 1.503635 1.742255 1.483500 1.538454 1.618533 1.692464 1.407127 1.659985 1.798651 1.611668 1.579205 1.876985 1.911343 2.082851 1.825598 2.172409 2.168516 1.768670 1.875994 2.065775 2.014907 2.123391 2.234278 2.203934 2.138436 2.059298 2.035354 2.128315 2.383342 2.438465 1.911272 2.094651 2.300292 2.195141 2.187375 2.120076 2.248114 2.165249 2.342840 2.190782 2.089166 2.183295 2.330882 2.096829 2.122605 2.046168 1.920306 2.015078 1.931955 2.049389 2.040698 2.066187 2.101503 1.988877 2.195435 2.299137 2.286045 2.272128 2.025706 2.324811 2.160354 2.114887 2.369341 2.654431 2.456186 2.867025 2.720965 2.853251 2.721587 2.709083 2.928116 2.775749 2.875110 2.889876 3.022064 2.942036 2.858368 3.046117 3.052484 2.989135 2.890036 2.740175 2.943980 2.885366 2.835642 2.785140 2.899231 2.959939 2.802298 2.742041 2.830598 2.790632 2.795331 2.736388 2.705224 2.670855 2.839746 2.735857 2.809200 2.774242 2.706300 2.745306 2.794159 2.765386 2.931811 2.903304 2.925779 2.872689 2.784467 3.030453 3.054091 2.944353 3.007120 3.131955 3.160370 3.367327 3.847649 4.500099 4.925191 57.421289 57.418515 57.412368 57.411928 57.408366 57.412608 57.407579 57.403334 57.393359 57.389481 57.391429 57.402044 57.390143 57.381612 57.375714 57.390489 57.396714 57.400092 57.395749 105.844812 105.844915 8.865479418888D+02 PT4999.800S 2017-07-20T04:44:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13224 0.85952 0.94072 0.89412 1.11914 1.23501 1.12519 0.33757 0.45358 0.32164 1.13249 0.85919 0.97599 0.84369 1.06048 1.36208 0.96788 0.23093 0.43299 0.31150 1.17427 0.81390 0.71898 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1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13236 0.85941 0.94789 0.90824 1.09487 1.21275 1.12804 0.34122 0.46408 0.34386 1.13255 0.85914 0.97888 0.85685 1.04114 1.35752 0.96545 0.23923 0.44060 0.32593 1.17431 0.81391 0.71742 0.60150 0.86624 0.85824 0.89550 0.03069 0.02866 0.12420 1.17435 0.81394 0.71550 0.63196 0.85593 0.85849 0.89067 0.00463 0.04321 0.10416 1.17433 0.81391 0.71523 0.63271 0.87349 0.85287 0.88821 0.04122 0.04080 0.12634 1.17436 0.81389 0.72046 0.50473 0.86026 0.86766 0.84743 -0.08683 -0.03089 -0.10699 1.17439 0.81390 0.71597 0.56812 0.85268 0.85351 0.85225 -0.02712 -0.06878 -0.08181 1.17436 0.81401 0.71854 0.62328 0.88414 0.86411 0.85200 0.07725 0.02303 0.05206 1.17427 0.81411 0.71689 0.67116 0.87248 0.88360 0.90547 0.12394 0.16582 0.20901 1.17430 0.81411 0.71981 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0.51703 0.26185 0.51676 0.27692 0.51358 0.29074 0.51361 0.26287 0.51614 0.26287 0.51546 0.27509 0.51675 0.26684 0.51582 0.25910 0.51988 0.23701 0.51376 0.28577 0.51563 0.26829 0.51350 0.27812 0.51504 0.25934 0.51562 0.26631 0.51314 0.27410 0.51304 0.26135 0.50973 0.25915 0.51381 0.24856 0.51430 0.26218 0.51202 0.26799 0.51098 0.27285 0.51011 0.24805 0.50928 0.25516 0.50859 0.26639 0.50944 0.24917 0.49038 0.18006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O 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 -0.432711 -0.197289 -0.110648 -0.092835 -0.159110 0.435921 0.346884 -0.082778 -0.536742 -0.528255 -0.514298 -0.540727 -0.233587 -0.471423 -0.475171 -0.493233 -0.866270 -0.807548 -0.594649 -0.528506 0.169997 0.230088 0.191209 0.212876 0.208350 0.221120 0.206315 0.195679 0.223518 0.220992 0.209444 0.216417 0.225079 0.243110 0.200466 0.216081 0.208377 0.225618 0.218065 0.212756 0.225605 0.231119 0.237625 0.223526 0.219988 0.216172 0.241835 0.235562 0.225025 0.241394 0.329566 0.00000 -1.00876205e+00 5.36824837e-01 1.19659336e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5640 1.3645 3.0414 4.2055 -160.8530 -128.7159 -131.6648 -7.3767 4.0814 -2.7377 -20.4417 11.6953 8.7464 -7.3767 4.0814 -2.7377 -120.3639 0.5878 -13.5889 27.2984 38.7258 114.0408 -13.1258 3.5069 -2.8169 13.6551 -7501.3408 -1526.0664 -1084.4065 -143.5252 97.6458 -9.5047 -6.5982 34.2170 3.7204 -1364.9826 -1409.1075 -431.9439 -83.9994 -37.6633 -10.1969 0 -891.2705648 7.766E-9 3.592E-5 -15.1979362,8.6951914,6.5027448,-5.484375,3.0343952,-2.0354289 C01 [X(C19H30O2)] -1.008762 0.5368248 1.1965934 @ 0.000127276 -0.000007392 -0.000035029 0.000046461 0.000010473 -0.000003872 -0.000000245 -0.000016085 -0.000039428 -0.000047765 -0.000005804 0.000004438 -0.000030196 -0.000021262 0.000060347 0.000102882 -0.000008287 0.000003009 0.000045074 0.000017913 0.000013164 -0.000029715 0.000037288 -0.000007904 0.000036915 -0.000015575 -0.000002753 -0.000014764 -0.000035292 0.000031464 -0.000019152 0.000032346 -0.000021463 -0.000017345 -0.000023403 -0.000107162 -0.000152100 -0.000134929 0.000042504 -0.000000367 0.000059489 -0.000019993 0.000032956 0.000070756 0.000001790 0.000001339 0.000033716 0.000041262 -0.000030509 0.000014406 0.000030965 0.000001005 0.000045415 0.000012006 0.000061468 0.000000489 -0.000046127 0.000051816 -0.000015759 0.000034051 -0.000063286 0.000033113 0.000024748 -0.000027644 0.000006771 0.000000849 0.000004100 -0.000008302 0.000002438 -0.000006785 -0.000045337 -0.000039374 0.000000177 0.000033703 -0.000003591 0.000012255 0.000021070 0.000025386 0.000018649 0.000004610 0.000049190 0.000017212 -0.000017935 0.000023111 0.000024074 -0.000010093 0.000032771 -0.000013620 -0.000004176 -0.000044463 -0.000018817 -0.000025715 -0.000037704 -0.000028747 -0.000033845 -0.000015989 -0.000014166 -0.000033021 -0.000005080 0.000021072 -0.000053811 -0.000018756 -0.000023750 0.000007618 -0.000046299 -0.000018783 0.000025394 -0.000035870 -0.000020052 -0.000048626 -0.000012019 -0.000001420 -0.000078017 -0.000019195 0.000016881 0.000023664 0.000029766 0.000005858 0.000046046 0.000018426 0.000005339 -0.000008170 -0.000017499 0.000012741 -0.000010650 0.000018848 0.000008992 0.000015501 0.000020047 0.000007124 0.000032457 -0.000005252 0.000004980 0.000041795 0.000017321 0.000004166 0.000053631 -0.000002489 -0.000022895 0.000002953 -0.000027827 -0.000031655 -0.000005267 -0.000010220 -0.000014127 -0.000000200 0.000017461 0.000006293 0.000019893 0.000020299 -0.000029203 -0.000023558 0.000049695 260.20209999999986 AuxInfo=1/0/N:18,17,14,11,12,15,20,9,16,10,19,8,21,3,5,4,13,7,6,2,1/CRV:13.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s5;s1s6;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000147320 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:18,17,14,11,12,15,20,9,16,10,19,8,21,3,5,4,13,7,6,2,1/CRV:13.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s5;s1s6;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22581.inp" -scrdir="/scratch/" chk=000147320-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 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 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 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 (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| 0.000141 0.000036 0.009472 0.002135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.009717e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.4158019228 270 624 270 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H30O2 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 0 260.20209999999986 AuxInfo=1/0/N:18,17,14,11,12,15,20,9,16,10,19,8,21,3,5,4,13,7,6,2,1/CRV:13.3,20.1/rA:51OO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s6s9;s3;s5;s1s6;s8s11;s12s13;s7;s6;s7;s8;s16;s2s19s20;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248053 0.1811670 0.1713609 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= 17391 NPrTT= 86436 LenC2= 15876 LenP2D= 51059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.776457431731 -890.955945271971 -0.179487840240 -891.172599714013 -0.216654442042 -890.228271175387 0.944328538627 -891.151983438152 -0.923712262766 -891.269539978186 -0.117556540034 -891.269740866823 -0.000200888637 -891.269918216008 -0.000177349185 -891.269925698452 -0.000007482445 -891.270557613118 -0.000631914665 -891.270564114332 -0.000006501214 -891.270562573036 0.000001541296 -891.270564358259 -0.000001785223 -891.270564414487 -0.000000056228 -891.270564416232 -0.000000001745 -891.270564416381 -0.000000000149 -891.270564416383 -0.000000000003 -891.270564416 17 8.865479366624e+02 -5.821268222060e+03 2.169033919059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241048 IEndB= 241048 NGot= 402653184 MDV= 402501947 LenX= 402501947 LenY= 402428606 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652400 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= 830000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.09D+02 3.80D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.82D+01 1.98D+00. 153 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.26D-02 1.07D-02. 153 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.77D-05 3.60D-04. 66 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.46D-09 3.16D-06. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.10D-13 2.32D-08. 1 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 6.65D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 683 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.253 -1.541 185.683 -6.262 -1.352 170.255 346.220 2.731 309.377 -20.334 -0.014 312.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10722.400S 2017-07-20T05:29:06.000+02:00 -18.75515 -18.74908 -9.98265 -9.94368 -9.91751 -9.91020 -9.90608 -9.90332 -9.90214 -9.90147 -9.90057 -9.90041 -9.89881 -9.89697 -9.89556 -9.89515 -9.89395 -9.89279 -9.89041 -9.88793 -9.88689 -0.94312 -0.92328 -0.79095 -0.77087 -0.72327 -0.71744 -0.69309 -0.68326 -0.66057 -0.64466 -0.61849 -0.61177 -0.60185 -0.57713 -0.55165 -0.53872 -0.52323 -0.50709 -0.49028 -0.48097 -0.45887 -0.44289 -0.43137 -0.42316 -0.41321 -0.41299 -0.40650 -0.39994 -0.39258 -0.38527 -0.37988 -0.36988 -0.36597 -0.36263 -0.35655 -0.35064 -0.34722 -0.34329 -0.33743 -0.33148 -0.33104 -0.32647 -0.31213 -0.30907 -0.30684 -0.30202 -0.29898 -0.29496 -0.29123 -0.28933 -0.28030 -0.27284 -0.27222 -0.26429 -0.26054 -0.24895 -0.24000 -0.20882 -0.19036 -0.05974 0.03786 0.05729 0.06772 0.06958 0.07127 0.08466 0.09046 0.09484 0.09570 0.10163 0.10749 0.11128 0.11388 0.11626 0.12138 0.12807 0.13118 0.13325 0.13659 0.13751 0.14519 0.14971 0.15164 0.15528 0.16113 0.16446 0.16676 0.17055 0.17496 0.18057 0.18295 0.18677 0.19057 0.19406 0.19712 0.19998 0.20544 0.20840 0.21652 0.21770 0.22597 0.23099 0.23510 0.23640 0.24325 0.24775 0.25081 0.25634 0.26274 0.26426 0.27035 0.27802 0.28053 0.29188 0.29859 0.30310 0.31348 0.31776 0.32765 0.33317 0.33750 0.34855 0.35250 0.35617 0.35710 0.36368 0.37297 0.37468 0.37827 0.38690 0.39836 0.40430 0.40584 0.41826 0.42479 0.42893 0.43950 0.44323 0.45361 0.45592 0.46050 0.46337 0.47769 0.48316 0.49344 0.50160 0.50785 0.51347 0.51934 0.52695 0.54041 0.54377 0.55559 0.55735 0.57193 0.58308 0.58839 0.59156 0.60603 0.61925 0.63989 0.64884 0.65820 0.67315 0.69621 0.72600 0.74942 0.77644 0.79142 0.80497 0.81687 0.83313 0.84258 0.85907 0.88358 0.88696 0.89438 0.90058 0.90819 0.91997 0.93751 0.94401 0.95790 0.96806 0.97716 0.98819 1.00826 1.01090 1.01930 1.03883 1.04628 1.05707 1.06794 1.07958 1.08354 1.08653 1.09559 1.11078 1.11455 1.12465 1.13023 1.14359 1.15588 1.16724 1.17959 1.18677 1.18967 1.20613 1.23322 1.23973 1.24173 1.26203 1.27067 1.30203 1.31094 1.32816 1.34639 1.36258 1.40160 1.44028 1.45715 1.46825 1.48670 1.54442 1.61438 1.66379 1.66847 1.79836 22.40941 22.46784 22.55140 22.59548 22.60075 22.61236 22.62541 22.63314 22.64408 22.66416 22.66990 22.68160 22.69393 22.70029 22.70555 22.72275 22.74244 22.75416 22.77109 41.54227 41.55750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O 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 -0.432714 -0.197289 -0.110704 -0.092803 -0.159088 0.435929 0.346840 -0.082745 -0.536767 -0.528282 -0.514288 -0.540729 -0.233562 -0.471435 -0.475184 -0.493210 -0.866270 -0.807534 -0.594654 -0.528509 0.169999 0.230102 0.191212 0.212870 0.208347 0.221129 0.206320 0.195686 0.223522 0.220993 0.209447 0.216418 0.225084 0.243106 0.200465 0.216079 0.208379 0.225619 0.218063 0.212756 0.225606 0.231116 0.237626 0.223523 0.219986 0.216170 0.241833 0.235560 0.225025 0.241394 0.329564 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 O O C C C C C C C C C C C C C C C C C C C -0.103149 -0.197289 0.119398 0.098409 0.053782 0.435929 0.346840 0.125603 -0.109318 -0.109074 -0.083849 -0.099227 0.009544 -0.054891 -0.041186 -0.062391 -0.171923 -0.147856 -0.117262 -0.062090 0.169999 0.00000 -1.00236145e+00 5.42379335e-01 1.19947222e+00 2.32252724e+02 -1.54128276e+00 1.85683450e+02 -6.26169869e+00 -1.35179127e+00 1.70255446e+02 -21.2608 -11.3931 -1.4750 -0.0011 -0.0007 -0.0007 38.4784 53.4139 77.3202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4543 53.3802 77.3059 107.7997 116.9951 133.7085 152.6507 173.0567 186.5366 204.7116 238.6219 258.2456 261.3542 270.4117 282.6006 290.7945 309.8147 324.9709 327.8156 363.3037 366.2495 386.9111 393.2828 416.8452 439.4721 450.5144 469.9723 483.8163 502.2637 510.6903 536.4619 543.2819 588.4716 595.0514 629.9894 669.0093 706.9873 726.1642 762.7498 802.4175 815.1240 822.5734 825.7327 843.0758 870.4963 889.9394 904.2133 913.3254 922.7189 944.0102 948.9175 967.6420 985.5552 991.5687 996.0139 1010.3591 1014.1213 1017.4206 1028.3465 1034.8681 1045.3902 1066.2063 1069.2568 1083.8666 1092.3845 1099.5827 1117.7062 1130.2623 1135.2134 1144.6473 1150.3646 1159.5243 1173.0047 1195.0961 1198.8792 1210.0745 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