Gaussian 09 GINC-KIMIK2019 CBGUSER 000189807 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 364.26509999999973 0 1 AuxInfo=1/0/N:26,19,27,29,15,20,12,11,10,14,17,22,23,13,25,28,18,24,8,21,6,7,16,5,9,3,4,1,2/CRV:1.2,6.2,12.3,13.3,15.3,16.3,17.3,18.3,20.3,23.3,26.1,27.1/rA:59OOO1O1CCCCCCCCCCCC3CC3CC2C3C3C3C3C3C2CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s7;s9s11;s5;s8;s13;s16s17;s13;s9;s16;s18;s21;s2s22s23;s3s21;s20;s25;s2s4;s28;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;s1;s22;s23;s26;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23789.inp" -scrdir="/scratch/" chk=000189807.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 000189807 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 21 22 22 23 23 25 26 27 27 27 28 29 29 29 9 50 24 28 25 28 6 9 10 15 7 11 30 8 13 31 12 16 32 14 20 12 33 34 14 35 36 37 38 17 19 39 40 41 42 43 44 18 21 18 45 46 22 47 48 49 26 23 25 24 51 24 52 27 53 54 55 56 29 57 58 59 1.4482 0.9775 1.3999 1.3948 1.2089 1.2019 1.56 1.5833 1.5426 1.527 1.5428 1.5487 1.1197 1.5486 1.549 1.1188 1.5426 1.512 1.1217 1.5509 1.4518 1.5281 1.1087 1.1078 1.5363 1.105 1.1016 1.106 1.1122 1.542 1.5334 1.1231 1.1039 1.1037 1.0975 1.0988 1.0962 1.4126 1.4034 1.5003 1.1104 1.1133 1.4007 1.0982 1.0954 1.0953 1.2045 1.3995 1.5079 1.4003 1.0883 1.3937 1.0918 1.4998 1.033 1.1011 1.0976 1.0995 1.4871 1.1032 1.1022 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 9 24 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 13 7 7 7 12 12 16 1 1 1 5 5 14 5 5 5 12 12 33 6 6 6 14 14 35 8 8 8 10 10 37 7 7 7 17 17 19 9 9 9 11 11 40 5 5 5 42 42 43 8 8 18 13 13 13 18 18 45 16 16 17 13 13 13 47 47 48 16 16 23 18 18 24 21 21 24 2 2 22 3 3 21 25 25 25 54 54 55 2 2 4 28 28 28 57 57 58 1 2 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 50 28 9 10 15 10 15 15 7 11 30 11 30 30 8 13 31 13 31 31 12 16 32 16 32 32 5 14 20 14 20 20 12 33 34 33 34 34 14 35 36 35 36 36 10 37 38 37 38 38 17 19 39 19 39 39 11 40 41 40 41 41 42 43 44 43 44 44 18 21 21 18 45 46 45 46 46 17 22 22 47 48 49 48 49 49 23 25 25 24 51 51 24 52 52 22 23 23 21 27 27 54 55 56 55 56 56 4 29 29 57 58 59 58 59 59 110.1391 123.4398 101.8816 111.6861 112.4749 109.1482 110.6817 110.6275 116.1148 105.1733 107.5445 112.4315 107.4692 107.7529 110.9322 112.506 107.5754 110.0809 107.9244 107.6286 111.1609 112.4904 106.8549 109.3428 108.0364 108.8065 110.514 108.7001 103.7182 105.7443 114.6071 113.5124 112.5513 109.9745 109.8366 109.2576 109.6483 105.3177 107.0573 110.8609 111.0068 110.2363 111.5962 106.137 110.58 110.2583 109.8924 110.7804 109.55 105.6645 110.1977 112.6423 107.8817 108.7489 108.9384 108.3535 106.7596 110.0004 111.0375 112.2724 111.2424 105.597 111.1015 111.0939 112.2249 107.8439 106.1187 108.2227 120.9855 120.0595 118.936 115.2242 108.7397 109.5038 109.91 107.795 105.196 122.1756 120.1073 117.6714 111.1873 111.3566 112.0735 107.1373 107.2951 107.5428 121.9044 121.277 116.8186 118.9765 121.5155 119.5074 117.6159 121.227 121.1571 112.9187 124.6065 122.4431 122.4438 122.9592 114.5929 111.0218 112.1319 111.5119 106.5826 107.2436 108.0889 123.078 106.9196 130.0015 112.689 110.7653 110.6614 107.7308 107.5692 107.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A117 A118 A119 A120 9 20 9 20 20 26 20 26 26 53 26 53 3 3 3 3 -1 -1 -2 -2 180.6862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8699 179.9567 180.0171 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 50 50 50 28 28 24 24 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 30 30 30 5 5 5 7 7 7 30 30 30 6 6 6 13 13 13 31 31 31 6 6 6 8 8 8 31 31 31 7 7 7 16 16 16 32 32 32 7 7 12 12 32 32 1 1 1 5 5 5 20 20 20 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 19 19 19 39 39 39 7 7 7 17 17 17 39 39 39 8 8 21 21 8 8 18 18 13 13 45 45 46 46 16 16 17 17 16 16 25 25 16 16 23 23 18 18 51 51 21 21 52 52 3 3 3 21 21 21 2 2 2 4 4 4 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 28 28 28 28 28 28 9 9 9 24 24 28 28 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 27 27 29 29 29 29 29 29 5 14 20 22 23 4 29 7 11 30 7 11 30 7 11 30 1 14 20 1 14 20 1 14 20 12 33 34 12 33 34 12 33 34 42 43 44 42 43 44 42 43 44 8 13 31 8 13 31 8 13 31 14 35 36 14 35 36 14 35 36 12 16 32 12 16 32 12 16 32 17 19 39 17 19 39 17 19 39 10 37 38 10 37 38 10 37 38 18 21 18 21 18 21 11 40 41 11 40 41 11 40 41 8 37 38 8 37 38 8 37 38 9 40 41 9 40 41 9 40 41 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 17 22 17 22 23 25 23 25 16 22 16 22 16 22 24 51 24 51 24 52 24 52 3 27 3 27 2 23 2 23 2 22 2 22 54 55 56 54 55 56 57 58 59 57 58 59 60.8249 -54.8021 -175.8782 -160.6337 21.3762 1.1328 -179.1875 -161.0155 -36.0379 78.6123 -44.631 80.3466 -165.0032 80.4548 -154.5677 -39.9175 -84.2078 33.2535 159.0577 157.5772 -84.9615 40.8427 35.5928 153.0541 -81.1417 49.4229 -72.6444 171.8926 161.3007 39.2334 -76.2296 -76.6822 161.2505 45.7875 -179.4947 -59.4353 61.8758 67.2808 -172.6598 -51.3486 -53.8319 66.2274 -172.4614 46.8785 -76.9287 164.7053 -74.3014 161.8915 43.5254 167.2912 43.4841 -74.882 25.9693 -94.3032 147.9903 153.2237 32.9512 -84.7553 -88.536 151.1915 33.485 -53.691 -176.6928 63.9665 71.4919 -51.51 -170.8507 -171.3051 65.693 -53.6477 -175.39 -53.753 65.7898 60.3316 -178.0314 -58.4887 -57.0552 64.5818 -175.8754 60.1478 -62.7091 -178.7889 -175.0597 62.0834 -53.9963 -56.7902 -179.6471 64.2731 24.2737 -157.3312 -99.7414 78.6537 142.471 -39.1339 100.6281 -21.434 -137.9566 -18.0451 -140.1073 103.3701 -144.5186 93.4193 -23.1034 -58.1238 64.4288 -179.3901 64.3481 -173.0993 -56.9182 179.3005 -58.1469 58.0342 -4.6798 115.94 -125.9649 115.9907 -123.3895 -5.2944 -126.3306 -5.7108 112.3843 -41.3945 -165.2656 80.2902 -165.3162 70.8127 -43.6315 76.7778 -47.0933 -161.5375 60.4248 179.8241 -59.6581 -177.1198 -57.7205 62.7973 -58.8441 60.5552 -178.927 -5.3043 177.2124 176.2829 -1.2004 -177.2092 2.8664 1.2187 -178.7057 14.2042 -168.2541 137.4567 -45.0016 -108.3983 69.1434 0.1863 -179.5381 -177.4085 2.8671 -0.1969 179.877 179.7307 -0.1954 -78.7478 101.9647 101.3241 -77.9633 -177.1577 0.8821 2.5723 -179.3879 176.9315 -0.8749 -3.1423 179.0513 -112.7582 128.1399 6.7681 66.5251 -52.5768 -173.9486 -0.3423 -121.1092 120.1436 179.3073 58.5404 -60.2069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 27495 NPrTT= 139300 LenC2= 22930 LenP2D= 70319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.17D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00226 0.00307 0.00363 0.00423 0.00543 0.00579 0.00707 0.00836 0.00926 0.00985 0.01117 0.01200 0.01366 0.01525 0.01660 0.01785 0.01967 0.02008 0.02061 0.02079 0.02127 0.02224 0.02382 0.02582 0.02651 0.02875 0.03126 0.03263 0.03336 0.03646 0.03732 0.03984 0.04002 0.04114 0.04245 0.04422 0.04499 0.04587 0.04761 0.04842 0.04955 0.05050 0.05065 0.05269 0.05353 0.05364 0.05418 0.05538 0.05577 0.05674 0.05702 0.05732 0.05786 0.06223 0.06439 0.06698 0.06753 0.07069 0.07149 0.07307 0.07350 0.07377 0.07441 0.07696 0.07748 0.07959 0.08340 0.08423 0.08811 0.09369 0.09739 0.09980 0.10313 0.11265 0.12047 0.12204 0.14028 0.14718 0.15068 0.15326 0.15685 0.15889 0.15988 0.15999 0.16001 0.16001 0.16005 0.16007 0.16036 0.16047 0.16080 0.16166 0.16526 0.16590 0.17064 0.18999 0.19987 0.22253 0.23327 0.23633 0.23855 0.23954 0.24546 0.24672 0.24843 0.25106 0.25133 0.25340 0.25528 0.26066 0.26849 0.27032 0.27357 0.27691 0.27763 0.28111 0.28361 0.29163 0.29823 0.29924 0.30739 0.31366 0.31576 0.31650 0.31682 0.31861 0.32060 0.32244 0.32549 0.32631 0.32765 0.32820 0.33046 0.33069 0.33204 0.33281 0.33343 0.33393 0.33441 0.33449 0.33530 0.33594 0.33746 0.33791 0.33875 0.33936 0.33993 0.34082 0.34158 0.34209 0.34317 0.34959 0.35314 0.37362 0.37643 0.38078 0.40917 0.41846 0.42431 0.43855 0.45026 0.45182 0.46057 0.46794 0.51737 0.60723 0.63591 0.89297 1.01778 1.03027 RFO step: Lambda=-9.01684039D-07. 1 2 3 0.00194921 0.00000357 0.00000000 0.00000306 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 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 2.82693 1.87507 2.70722 2.66535 2.39925 2.36100 2.96887 3.00020 2.94402 2.91827 2.94528 2.96459 2.09663 2.94284 2.94320 2.10709 2.94965 2.88471 2.08706 2.94694 2.77577 2.91631 2.09261 2.09054 2.94838 2.08656 2.08947 2.09234 2.08507 2.92015 2.91946 2.09260 2.08629 2.08346 2.08984 2.08471 2.08471 2.70029 2.72585 2.88143 2.09279 2.10122 2.66691 2.08513 2.09144 2.09391 2.32617 2.69197 2.85573 2.65739 2.07020 2.65466 2.05515 2.89321 2.02979 2.08936 2.08831 2.07952 2.85873 2.07627 2.08593 2.08655 1.87640 2.18048 1.76086 1.92409 2.00090 1.92442 1.92383 1.92369 2.03648 1.83454 1.87370 1.96327 1.86999 1.87909 1.92749 2.02212 1.84764 1.93548 1.87870 1.84299 1.92997 1.98659 1.89895 1.93405 1.83220 1.87436 1.92523 1.90455 1.83441 1.81845 1.98777 1.99395 1.96684 1.93407 1.90038 1.87582 1.92520 1.85853 1.86439 1.93338 1.92918 1.92213 1.95751 1.85836 1.92461 1.92558 1.90705 1.94019 1.89894 1.86613 1.88341 1.99144 1.90518 1.90921 1.88523 1.88683 1.84009 1.90854 1.92672 1.98379 1.93686 1.86833 1.91758 1.94931 1.94337 1.88002 1.87130 1.89951 2.08476 2.13624 2.06177 2.01072 1.91637 1.88531 1.90824 1.88802 1.84788 2.13069 2.10115 2.05077 1.95833 1.92887 1.93727 1.87184 1.88714 1.87718 2.10251 2.15435 2.02555 2.10764 2.10291 2.07264 2.09035 2.11099 2.08184 1.98131 2.20029 2.10155 2.14500 2.06157 2.07651 1.94966 1.95295 1.88276 1.87365 1.89968 1.90434 2.17530 1.91457 2.19332 1.94765 1.90649 1.90555 1.91737 1.91440 1.87073 3.13033 3.14614 3.13778 3.14983 1.24944 -0.73827 -2.88398 3.13105 -0.02001 0.01006 -3.13099 -2.83755 -0.64913 1.34816 -0.80356 1.38486 -2.90104 1.37917 -2.71560 -0.71831 -1.31691 0.72498 2.90868 2.93252 -1.30877 0.87493 0.80472 2.84662 -1.25287 0.88142 -1.22130 3.02332 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-0.00029 0.00012 0.00060 0.00082 0.00101 0.00122 0.00104 0.00125 -0.00053 -0.00107 -0.00086 -0.00067 -0.00121 -0.00101 -0.00068 -0.00122 -0.00102 0.00072 0.00058 0.00058 0.00083 0.00069 0.00070 0.00096 0.00082 0.00082 0.00143 0.00216 0.00213 0.00196 0.00270 0.00266 0.00185 0.00258 0.00255 0.00113 0.00093 0.00108 0.00143 0.00123 0.00138 0.00160 0.00140 0.00155 -0.00209 -0.00223 -0.00209 -0.00194 -0.00208 -0.00195 -0.00187 -0.00201 -0.00187 -0.00018 0.00021 -0.00039 0.00000 -0.00040 -0.00140 -0.00018 -0.00118 -0.00077 -0.00115 -0.00057 -0.00095 -0.00096 -0.00135 0.00018 0.00006 0.00056 0.00044 0.00019 0.00030 0.00112 0.00123 0.00187 0.00198 0.00091 0.00101 -0.00077 -0.00018 -0.00066 -0.00007 0.00067 0.00000 0.00056 -0.00011 -0.00262 -0.00237 -0.00218 -0.00272 -0.00247 -0.00228 -0.00264 -0.00288 -0.00294 -0.00275 -0.00299 -0.00306 2.82700 1.87511 2.70728 2.66570 2.39943 2.36101 2.96904 3.00031 2.94375 2.91838 2.94546 2.96482 2.09647 2.94234 2.94269 2.10712 2.95014 2.88477 2.08706 2.94679 2.77582 2.91627 2.09251 2.09048 2.94828 2.08649 2.08947 2.09239 2.08510 2.92008 2.91957 2.09258 2.08632 2.08340 2.08978 2.08481 2.08465 2.70011 2.72558 2.88142 2.09285 2.10124 2.66693 2.08512 2.09141 2.09387 2.32613 2.69186 2.85548 2.65733 2.07018 2.65472 2.05511 2.89319 2.02969 2.08936 2.08829 2.07948 2.85866 2.07625 2.08588 2.08655 1.87657 2.18117 1.76086 1.92477 2.00019 1.92474 1.92393 1.92337 2.03647 1.83491 1.87316 1.96380 1.86976 1.87891 1.92747 2.02159 1.84776 1.93560 1.87895 1.84313 1.93004 1.98672 1.89917 1.93331 1.83244 1.87448 1.92525 1.90454 1.83428 1.81867 1.98763 1.99398 1.96684 1.93428 1.90020 1.87562 1.92519 1.85873 1.86442 1.93376 1.92892 1.92224 1.95732 1.85831 1.92470 1.92532 1.90702 1.94039 1.89914 1.86594 1.88384 1.99109 1.90527 1.90899 1.88547 1.88668 1.84006 1.90905 1.92615 1.98403 1.93685 1.86818 1.91771 1.94900 1.94345 1.88001 1.87146 1.89947 2.08478 2.13618 2.06181 2.01105 1.91635 1.88546 1.90822 1.88773 1.84769 2.13049 2.10115 2.05095 1.95847 1.92894 1.93692 1.87162 1.88727 1.87744 2.10256 2.15451 2.02538 2.10762 2.10297 2.07260 2.09035 2.11062 2.08221 1.98120 2.20046 2.10148 2.14519 2.06182 2.07608 1.94893 1.95303 1.88305 1.87382 1.90024 1.90399 2.17552 1.91439 2.19328 1.94755 1.90656 1.90538 1.91757 1.91430 1.87083 3.13020 3.14565 3.13742 3.14871 1.25477 -0.73323 -2.87888 3.12818 -0.02352 0.01101 -3.13016 -2.83718 -0.64778 1.34925 -0.80255 1.38685 -2.89932 1.37975 -2.71403 -0.71701 -1.31748 0.72454 2.90835 2.93106 -1.31011 0.87371 0.80339 2.84540 -1.25397 0.88035 -1.22225 3.02211 2.81006 0.70746 -1.33136 -1.34512 2.83547 0.79665 2.98532 -1.21286 0.91449 1.01365 3.09865 -1.05718 -1.11483 0.97017 3.09752 0.84726 -1.37122 2.87635 -1.27579 2.78891 0.75329 2.94584 0.72735 -1.30827 0.33966 -1.75420 2.47340 2.57368 0.47981 -1.57577 -1.65335 2.53597 0.48039 -0.94856 -3.13806 1.05551 1.31673 -0.87277 -2.96238 -2.95812 1.13556 -0.95405 -2.98924 -0.86381 1.24865 1.07953 -3.07822 -0.96577 -0.95103 1.17441 -2.99633 1.06101 -1.08904 -3.13550 -3.00285 1.13029 -0.91618 -0.98462 -3.13467 1.10205 0.37987 -2.79347 -1.80790 1.30195 2.48339 -0.68995 1.52958 -0.61008 -2.66098 -0.52675 -2.66641 1.56588 -2.70651 1.43701 -0.61389 -1.03498 1.10626 -3.12642 1.10096 -3.04099 -0.99049 3.12050 -1.02144 1.02906 0.11811 2.20890 -1.96744 2.21936 -1.97302 0.13381 -1.99770 0.09310 2.19994 -0.81706 -2.98047 1.29547 -2.99249 1.12727 -0.87997 1.24101 -0.92240 -2.92964 1.24230 -2.95274 -0.87135 -2.92937 -0.84123 1.24016 -0.88045 1.20769 -2.99410 -0.12120 3.05832 3.05079 -0.05288 -3.06413 0.12036 0.04611 -3.05258 0.35793 -2.82054 2.52562 -0.65285 -1.75336 1.35135 0.01968 -3.12426 -3.08568 0.05356 -0.00584 3.13373 3.09591 -0.04770 -0.06067 3.06536 3.12207 -0.03508 -3.12881 0.02225 0.01509 -3.11703 3.12347 -0.02886 -0.01613 3.11472 -2.07348 2.10865 0.01404 1.08292 -1.01813 -3.11274 -0.02740 -2.15114 2.09142 3.11462 0.99088 -1.04974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000036 0.009329 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705193e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 21 22 22 23 23 25 26 27 27 27 28 29 29 29 9 50 24 28 25 28 6 9 10 15 7 11 30 8 13 31 12 16 32 14 20 12 33 34 14 35 36 37 38 17 19 39 40 41 42 43 44 18 21 18 45 46 22 47 48 49 26 23 25 24 51 24 52 27 53 54 55 56 29 57 58 59 1.4959 0.9922 1.4326 1.4104 1.2696 1.2494 1.5711 1.5876 1.5579 1.5443 1.5586 1.5688 1.1095 1.5573 1.5575 1.115 1.5609 1.5265 1.1044 1.5595 1.4689 1.5432 1.1074 1.1063 1.5602 1.1042 1.1057 1.1072 1.1034 1.5453 1.5449 1.1074 1.104 1.1025 1.1059 1.1032 1.1032 1.4289 1.4425 1.5248 1.1075 1.1119 1.4113 1.1034 1.1067 1.1081 1.231 1.4245 1.5112 1.4062 1.0955 1.4048 1.0875 1.531 1.0741 1.1056 1.1051 1.1004 1.5128 1.0987 1.1038 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 9 24 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 13 7 7 7 12 12 16 1 1 1 5 5 14 5 5 5 12 12 33 6 6 6 14 14 35 8 8 8 10 10 37 7 7 7 17 17 19 9 9 9 11 11 40 5 5 5 42 42 43 8 8 18 13 13 13 18 18 45 16 16 17 13 13 13 47 47 48 16 16 23 18 18 24 21 21 24 2 2 22 3 3 21 25 25 25 54 54 55 2 2 4 28 28 28 57 57 58 1 2 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 50 28 9 10 15 10 15 15 7 11 30 11 30 30 8 13 31 13 31 31 12 16 32 16 32 32 5 14 20 14 20 20 12 33 34 33 34 34 14 35 36 35 36 36 10 37 38 37 38 38 17 19 39 19 39 39 11 40 41 40 41 41 42 43 44 43 44 44 18 21 21 18 45 46 45 46 46 17 22 22 47 48 49 48 49 49 23 25 25 24 51 51 24 52 52 22 23 23 21 27 27 54 55 56 55 56 56 4 29 29 57 58 59 58 59 59 107.51 124.9321 100.8897 110.2425 114.643 110.261 110.2272 110.2196 116.6819 105.1114 107.3549 112.4871 107.1427 107.6638 110.4372 115.8591 105.8619 110.8951 107.6419 105.5953 110.579 113.8231 108.8018 110.8129 104.9771 107.3932 110.3073 109.1229 105.1042 104.1893 113.8907 114.2449 112.6914 110.8142 108.8836 107.4767 110.3057 106.4858 106.8219 110.7744 110.534 110.1301 112.1573 106.4762 110.2722 110.3278 109.2662 111.1648 108.8012 106.9216 107.9116 114.1014 109.1588 109.3898 108.0158 108.1072 105.4291 109.3511 110.393 113.663 110.9739 107.0474 109.8694 111.6874 111.3468 107.7173 107.2177 108.8338 119.4478 122.3973 118.1305 115.2057 109.8002 108.0203 109.3344 108.1756 105.8757 122.0795 120.387 117.5003 112.204 110.5162 110.9976 107.2486 108.1254 107.5547 120.4651 123.4352 116.0555 120.7587 120.4877 118.7535 119.7684 120.9506 119.2808 113.5206 126.0672 120.41 122.8995 118.1194 118.9753 111.7073 111.8955 107.8741 107.3525 108.8435 109.1109 124.6354 109.6968 125.6679 111.592 109.2341 109.1801 109.857 109.6869 107.1847 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A117 A118 A119 9 20 9 20 26 20 26 53 26 3 3 3 -1 -1 -2 179.3547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2603 179.7815 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 50 50 50 28 28 24 24 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 30 30 30 5 5 5 7 7 7 30 30 30 6 6 6 13 13 13 31 31 31 6 6 6 8 8 8 31 31 31 7 7 7 16 16 16 32 32 32 7 7 12 12 32 32 1 1 1 5 5 5 20 20 20 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 19 19 19 39 39 39 7 7 7 17 17 17 39 39 39 8 8 21 21 8 8 18 18 13 13 45 45 46 46 16 16 17 17 16 16 25 25 16 16 23 23 18 18 51 51 21 21 52 52 3 3 3 21 21 21 2 2 2 4 4 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 28 28 28 28 28 9 9 9 24 24 28 28 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 27 27 29 29 29 29 29 5 14 20 22 23 4 29 7 11 30 7 11 30 7 11 30 1 14 20 1 14 20 1 14 20 12 33 34 12 33 34 12 33 34 42 43 44 42 43 44 42 43 44 8 13 31 8 13 31 8 13 31 14 35 36 14 35 36 14 35 36 12 16 32 12 16 32 12 16 32 17 19 39 17 19 39 17 19 39 10 37 38 10 37 38 10 37 38 18 21 18 21 18 21 11 40 41 11 40 41 11 40 41 8 37 38 8 37 38 8 37 38 9 40 41 9 40 41 9 40 41 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 17 22 17 22 23 25 23 25 16 22 16 22 16 22 24 51 24 51 24 52 24 52 3 27 3 27 2 23 2 23 2 22 2 22 54 55 56 54 55 56 57 58 59 57 58 71.5877 -42.3 -165.2396 179.396 -1.1463 0.5763 -179.3927 -162.5796 -37.1925 77.2437 -46.0405 79.3465 -166.2173 79.0208 -155.5922 -41.156 -75.4536 41.5382 166.6551 168.0211 -74.9871 50.1298 46.1072 163.099 -71.7841 50.5016 -69.9754 173.2237 161.0356 40.5586 -76.2423 -77.046 162.477 45.6762 171.3123 -69.2183 52.6815 58.3241 177.7934 -60.3067 -63.6144 55.855 177.7548 48.5721 -78.5547 164.8105 -73.0158 159.8573 43.2226 168.862 41.7351 -74.8997 19.5579 -100.3912 141.8331 147.5226 27.5736 -90.2021 -94.6628 145.3882 27.6125 -54.3337 -179.8308 60.4655 75.4942 -50.0029 -169.7067 -169.4578 65.0451 -54.6586 -171.2019 -49.4114 71.6439 61.9003 -176.3092 -55.2539 -54.418 67.3725 -171.5722 60.7766 -62.4047 -179.682 -172.0461 64.7726 -52.5047 -56.4051 -179.5864 63.1363 21.7305 -160.1009 -103.6424 74.5261 142.2284 -39.603 87.6688 -34.8938 -152.4134 -30.1418 -152.7044 89.776 -155.0328 82.4046 -35.115 -59.3413 63.3505 -179.1642 63.0324 -174.2758 -56.7905 178.7367 -58.5715 58.9138 6.6853 126.4368 -112.8484 127.048 -113.2005 7.5143 -114.5653 5.1863 125.9011 -46.8786 -170.8219 74.163 -171.5391 64.5175 -50.4976 71.0133 -52.9301 -167.9452 71.2983 -169.0518 -49.8048 -167.7292 -48.0793 71.1677 -50.3391 69.3108 -171.4422 -6.9337 175.2166 174.8198 -3.03 -175.539 6.976 2.6526 -174.8324 20.5518 -161.5393 144.7401 -37.351 -100.4052 77.5037 1.1174 -179.0105 -176.8287 3.0434 -0.3456 179.5323 177.3184 -2.8038 -3.5834 175.5192 178.8295 -2.0678 -179.2231 1.2852 0.9027 -178.5891 178.9232 -1.6533 -0.9567 178.4667 -118.6514 120.9529 0.9293 62.2028 -58.1929 -178.2164 -1.419 -123.0865 119.998 178.6124 56.9449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.26509999999973 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -2.9713 -3.4710 -2.1726 5.0594 -175.9044 -171.1471 -168.1918 8.4395 -9.5703 -1.6412 -4.1566 0.6007 3.5559 8.4395 -9.5703 -1.6412 -347.7562 -37.0221 9.0719 26.7356 -28.8545 29.8288 6.4983 7.2325 -7.5402 19.8258 -13777.5114 -3075.6228 -1093.4906 793.4454 -419.3197 330.7660 55.3078 -8.4292 110.2989 -2787.3889 -2471.3754 -648.4197 261.3551 27.4632 107.7115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.26509999999973 AuxInfo=1/0/N:26,19,27,29,15,20,12,11,10,14,17,22,23,13,25,28,18,24,8,21,6,7,16,5,9,3,4,1,2/CRV:1.2,6.2,12.3,13.3,15.3,16.3,17.3,18.3,20.3,23.3,26.1,27.1/rA:59OOO1O1CCCCCCCCCCCC3CC3CC2C3C3C3C3C3C2CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s7;s9s11;s5;s8;s13;s16s17;s13;s9;s16;s18;s21;s2s22s23;s3s21;s20;s25;s2s4;s28;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;s1;s22;s23;s26;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3652074 0.0832601 0.0731419 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= 326 326 327 327 327 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 27495 NPrTT= 139300 LenC2= 22719 LenP2D= 69406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.84D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 327 327 329 329 330 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1269.15765827703 -1269.21058857199 -0.052930294959 -1269.60722947874 -0.396640906755 -1269.43595871587 0.171270762879 -1269.77686467241 -0.340905956547 -1269.79822586019 -0.021361187779 -1269.80015039700 -0.001924536808 -1269.80071728803 -0.000566891035 -1269.80073846358 -0.000021175543 -1269.80074304780 -0.000004584218 -1269.80114974721 -0.000406699414 -1269.80117103054 -0.000021283333 -1269.80116761806 0.000003412484 -1269.80117140732 -0.000003789261 -1269.80117152936 -0.000000122042 -1269.80117153152 -0.000000002159 -1269.80117153193 -0.000000000408 -1269.80117153196 -0.000000000034 -1269.80117153197 -0.000000000011 -1269.80117153 19 1.264942022316e+03 -8.695892459499e+03 3.292773423542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16901166e+00 -1.36560430e+00 -8.54785611e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.022679797 -0.011978560 0.007350304 -0.003355139 -0.012327777 0.007992500 0.035125837 0.044046034 0.053699083 0.000501907 0.062788560 -0.035565734 0.003356399 0.003235828 -0.001696497 0.004627179 -0.001991529 -0.005726902 -0.000717164 -0.003364752 0.000247492 0.000198555 0.003012143 -0.005532544 -0.004945426 -0.000319443 -0.003732654 0.001266851 0.005528763 0.002116187 -0.005520750 -0.000386226 -0.007461311 -0.001373250 0.009178826 0.006137374 -0.003140108 -0.002086637 0.003793552 0.001265379 0.011219547 -0.007002382 -0.000122103 -0.002252934 0.007851033 0.005626653 -0.004493817 -0.003548994 0.004734813 -0.009756803 0.002282319 -0.002171503 -0.003161296 0.000964638 0.005689667 0.000187595 0.004546887 -0.019224940 -0.025377560 -0.017714017 -0.002150034 0.005162311 0.001272781 0.001980362 0.007016588 -0.000349233 -0.001933241 0.010367143 -0.001305292 -0.000414268 -0.009249349 0.000947139 -0.029248691 -0.039049017 -0.044578378 0.007720199 0.012712576 0.008852377 0.000092330 0.012277194 -0.014186961 -0.005905563 -0.051870338 0.028840357 -0.020894190 -0.006851942 0.006384870 -0.000632419 0.007416390 -0.000708140 0.000878725 -0.000580039 0.003074362 -0.001433735 -0.001679965 0.006391636 -0.001780286 0.000235085 -0.001003415 0.001213202 -0.001488241 -0.001322549 -0.001060787 -0.000004440 0.000742930 -0.001079912 -0.001945081 -0.002034909 -0.000345944 -0.000770610 -0.000192378 0.002395606 -0.004718090 -0.002349983 -0.006851934 -0.004376421 -0.010184697 0.002113641 -0.000529839 0.002948222 -0.000564517 0.000336744 0.000894014 0.002114752 0.003404993 0.003848212 0.000851427 0.000110205 0.002735009 0.001714238 -0.004088027 -0.001828958 -0.000471037 0.000734979 -0.001184825 0.002588015 0.000185250 0.000275670 0.002743691 -0.003278547 0.001946349 -0.002918820 -0.004783298 0.004305006 -0.002761228 -0.000425989 -0.007568078 -0.005127245 -0.008700567 -0.007495830 -0.002164176 -0.003202081 0.000785586 0.001716211 -0.001460756 -0.000222912 0.015760030 0.024880958 0.017459577 -0.004460286 -0.002069827 0.000186170 0.000372365 -0.005898981 -0.001783027 0.001817506 0.002446970 0.002150160 0.003213191 0.002910173 -0.002003892 -0.000864310 0.002296345 -0.001925570 -0.000725521 0.002827580 -0.000811733 0.062788560 0.012095167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1269.83281919872 -1269.83284152115 -0.000022322431 -1269.83284629515 -0.000004773998 -1269.83307813170 -0.000231836553 -1269.83309294361 -0.000014811909 -1269.83308001008 0.000012933535 -1269.83309500146 -0.000014991385 -1269.83309562616 -0.000000624696 -1269.83309562749 -0.000000001336 -1269.83309562818 -0.000000000683 -1269.83309562812 0.000000000060 -1269.83309562818 -0.000000000063 -1269.83309563 12 1.263417350905e+03 -8.617828777693e+03 3.254856480514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 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 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V V V V V V V V V V V V V V V V V V V V V V V V -18.830961 -18.778060 -18.754943 -18.754138 -10.051488 -9.993692 -9.982026 -9.971387 -9.929588 -9.928212 -9.927356 -9.920655 -9.919886 -9.918403 -9.909050 -9.905372 -9.904930 -9.902986 -9.901732 -9.900871 -9.897797 -9.896984 -9.896538 -9.896179 -9.894366 -9.886944 -9.884450 -9.881193 -9.870866 -1.027891 -0.956938 -0.948908 -0.924603 -0.805157 -0.778963 -0.750832 -0.727061 -0.712340 -0.706306 -0.691530 -0.687426 -0.672479 -0.660616 -0.650388 -0.625437 -0.619799 -0.598628 -0.589142 -0.576906 -0.560230 -0.533885 -0.532657 -0.525983 -0.499223 -0.476943 -0.470621 -0.460071 -0.454229 -0.451860 -0.442200 -0.435712 -0.434962 -0.428347 -0.416813 -0.411939 -0.409303 -0.408277 -0.401486 -0.398651 -0.394060 -0.377916 -0.374875 -0.372006 -0.369752 -0.366456 -0.361834 -0.356889 -0.353525 -0.345432 -0.341287 -0.338543 -0.334347 -0.331769 -0.331503 -0.325605 -0.321453 -0.317472 -0.314800 -0.309644 -0.305453 -0.300888 -0.289252 -0.288362 -0.284082 -0.278709 -0.268927 -0.260860 -0.255328 -0.248344 -0.241165 -0.237712 -0.235138 -0.233644 -0.216557 -0.209710 -0.197819 -0.098742 -0.071368 -0.034166 -0.010169 -0.004492 0.010622 0.045426 0.047495 0.066211 0.076701 0.083449 0.086189 0.091019 0.093925 0.100571 0.101471 0.105181 0.108855 0.111214 0.114610 0.120210 0.124341 0.126582 0.128469 0.134168 0.138053 0.140058 0.144450 0.146741 0.148124 0.149805 0.152564 0.154285 0.160791 0.161523 0.163749 0.171127 0.173058 0.174312 0.177767 0.183810 0.184362 0.188588 0.189602 0.194525 0.204711 0.206638 0.212125 0.217302 0.222389 0.224153 0.226323 0.230242 0.233841 0.234979 0.238632 0.241709 0.244633 0.248503 0.252834 0.257751 0.259557 0.263522 0.267522 0.270332 0.274481 0.279415 0.285012 0.286610 0.289722 0.298726 0.301517 0.305145 0.313883 0.318050 0.321799 0.326159 0.329207 0.332081 0.343857 0.352673 0.353011 0.357260 0.360454 0.365719 0.368186 0.372377 0.380091 0.381958 0.387230 0.389084 0.390287 0.397444 0.402695 0.410737 0.414935 0.419580 0.422423 0.425214 0.430853 0.433627 0.441033 0.447299 0.455142 0.458181 0.471759 0.480773 0.483274 0.485227 0.492214 0.497127 0.505536 0.513114 0.524644 0.529992 0.537468 0.542052 0.546389 0.552700 0.565580 0.570424 0.576901 0.584861 0.588524 0.592710 0.602302 0.612039 0.614138 0.634446 0.636869 0.645678 0.658495 0.662454 0.666353 0.681017 0.699934 0.713934 0.718891 0.730992 0.745567 0.758337 0.768561 0.776060 0.801805 0.813660 0.817228 0.828237 0.847251 0.850068 0.857910 0.867465 0.874755 0.878168 0.887408 0.895149 0.900281 0.912632 0.924503 0.940932 0.950990 0.956756 0.961227 0.971751 0.980191 0.987982 0.997231 1.009120 1.014126 1.032378 1.034932 1.041685 1.059234 1.063847 1.068470 1.077673 1.084311 1.093200 1.104601 1.110596 1.122826 1.134183 1.147634 1.157053 1.160250 1.176145 1.184391 1.197411 1.202664 1.208974 1.212576 1.221660 1.226520 1.235254 1.247997 1.266467 1.272531 1.286204 1.308643 1.313520 1.319220 1.339725 1.368912 1.370961 1.398713 1.448431 1.463039 1.505063 1.523292 1.528664 1.569244 1.616791 1.649806 1.698196 1.765539 1.810807 22.325727 22.353448 22.422158 22.519690 22.545140 22.571238 22.585003 22.597558 22.605772 22.628928 22.637983 22.641717 22.654529 22.670666 22.683062 22.698075 22.716540 22.723545 22.733815 22.736828 22.752572 22.761701 22.785684 22.788738 22.811832 41.497671 41.507626 41.566573 41.576844 29.114929 29.116876 29.117325 29.116599 15.958638 15.956244 15.955559 15.959475 15.953488 15.953488 15.953818 15.952215 15.954902 15.951632 15.958460 15.955786 15.957775 15.948395 15.957280 15.956866 15.955585 15.955899 15.954300 15.956382 15.957252 15.956335 15.956595 15.956311 15.955470 2.513666 2.808468 2.618013 2.457008 1.487650 1.402212 1.476285 1.593401 1.569714 1.446948 1.514545 1.517553 1.612538 1.514095 1.478772 1.574487 1.510979 1.569447 1.609606 1.564063 1.424184 1.410427 1.252968 1.541882 1.333497 1.778972 1.355608 1.381047 1.096072 1.516430 1.667371 1.308830 1.323253 1.350477 1.317879 1.218026 1.631064 1.377679 1.153622 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1.596804 1.618805 1.606138 1.582497 1.819815 1.762196 1.963344 1.718538 1.815320 1.913359 1.772123 1.934378 2.000781 2.231363 1.565758 1.826574 1.991935 1.896742 2.070970 2.365585 1.845591 1.976706 1.942150 2.110731 2.637994 2.201592 2.205440 1.890721 2.335092 2.174100 2.112209 2.473868 2.214942 2.043576 2.215060 2.233284 2.656141 2.080441 2.303118 1.959500 1.757485 2.098623 2.084676 2.008108 2.147114 2.230026 2.423998 2.247779 2.005531 2.004584 1.966293 2.150397 2.132405 2.421412 2.134341 2.085935 2.626689 2.402955 2.158788 2.217649 2.049575 2.337309 2.206017 2.209622 2.364589 2.131181 2.336365 2.270412 2.177019 2.495900 2.361246 2.562830 2.589471 2.577213 2.654535 2.876560 2.822503 2.550608 2.811809 2.705817 2.900418 2.919656 2.954057 2.785232 2.466530 2.909910 2.849001 2.923112 2.795468 3.003224 2.838828 2.973265 2.868713 2.905016 2.885959 2.797792 2.868809 2.558296 2.783446 2.890401 2.685158 2.876625 2.826699 2.814442 2.838058 2.806890 2.735133 2.787085 2.856357 2.785489 2.941176 2.784014 2.814758 2.819499 2.899843 2.786181 2.861248 3.012221 2.903009 2.850258 2.946186 3.001356 3.042108 3.023516 2.916272 2.935130 3.107076 2.835380 3.208990 3.053490 3.014595 3.032074 3.173849 3.249268 3.096662 3.153980 3.297913 3.195720 4.825418 5.224487 5.171168 5.160267 57.410258 57.405308 57.389557 57.410182 57.414993 57.404400 57.406990 57.390169 57.410684 57.397814 57.394645 57.404690 57.397420 57.398151 57.401550 57.394862 57.387371 57.387816 57.394476 57.400617 57.398306 57.392641 57.422167 57.421040 57.388847 105.850083 105.842606 105.842551 105.843076 1.263417350905D+03 PT24704S 2017-10-24T05:42:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13232 0.85939 0.94332 0.92472 1.16834 1.01329 1.27349 0.42420 0.24048 0.45888 1.13230 0.85933 0.94789 0.87838 1.00631 1.22340 1.23006 0.16475 0.38442 0.45541 1.13247 0.85917 0.97510 0.85915 0.98359 1.20808 1.20862 0.30399 0.33528 0.30575 1.13244 0.85924 0.97406 0.83228 1.30870 1.07711 1.03253 0.41306 0.24257 0.32156 1.17436 0.81381 0.71954 0.54396 0.84194 0.86712 0.86727 -0.01136 -0.02561 -0.06060 1.17431 0.81387 0.71436 0.64406 0.87340 0.89762 0.85040 0.07415 0.09400 0.04154 1.17430 0.81393 0.71390 0.65897 0.86681 0.86454 0.89235 0.02456 0.03269 0.11918 1.17425 0.81381 0.71221 0.69713 0.86757 0.89087 0.88541 0.01130 0.07757 0.08890 1.17443 0.81371 0.74561 0.53856 0.85033 0.78130 0.90900 0.05893 -0.01047 0.02065 1.17425 0.81408 0.71914 0.67199 0.87384 0.88009 0.92131 0.07790 0.14045 0.24246 1.17426 0.81414 0.71998 0.62898 0.87889 0.89780 0.89668 0.14594 0.18802 0.18170 1.17425 0.81405 0.71635 0.68058 0.87611 0.93213 0.86593 0.09682 0.26470 0.12195 1.17429 0.81400 0.71765 0.57489 0.85895 0.86533 0.89798 0.02109 0.03314 0.11340 1.17427 0.81411 0.72280 0.63939 0.89560 0.92757 0.85044 0.16463 0.28504 0.11557 1.17419 0.81417 0.72238 0.70322 0.92936 0.90745 0.89456 0.20468 0.21982 0.19787 1.17431 0.81361 0.74686 0.46209 0.91456 0.91278 0.78565 -0.06783 -0.07385 0.19713 1.17423 0.81404 0.71893 0.68731 0.88210 0.88678 0.92037 0.12964 0.16722 0.24211 1.17434 0.81373 0.75387 0.39581 0.92547 0.91542 0.76486 -0.17406 -0.14709 0.20609 1.17421 0.81423 0.72375 0.71425 0.91956 0.88776 0.91811 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0.24279 0.51394 0.23901 0.51331 0.24938 0.51804 0.26978 0.51331 0.27123 0.51234 0.26136 0.50967 0.26677 0.51720 0.25977 0.51488 0.26261 0.51496 0.26739 0.49685 0.17329 0.51533 0.21459 0.50742 0.19200 0.51941 0.18585 0.50400 0.23561 0.50713 0.24593 0.50729 0.23799 0.50472 0.22754 0.50332 0.24739 0.50297 0.24779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.438425 -0.282240 -0.171208 -0.193540 0.269584 -0.177706 -0.161233 -0.219024 0.117961 -0.515515 -0.526393 -0.542863 -0.070729 -0.589413 -0.767708 0.134698 -0.622734 0.371564 -0.785501 0.310883 0.237750 -0.621932 -0.538936 0.367147 0.052251 -0.569727 -0.781888 0.260045 -0.782100 0.192063 0.213101 0.207296 0.222704 0.233593 0.228908 0.222822 0.223195 0.275398 0.223870 0.245368 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0.52464 0.52999 0.53747 0.54205 0.54639 0.55270 0.56558 0.57042 0.57690 0.58486 0.58852 0.59271 0.60230 0.61204 0.61414 0.63445 0.63687 0.64568 0.65850 0.66245 0.66635 0.68102 0.69993 0.71393 0.71889 0.73099 0.74557 0.75834 0.76856 0.77606 0.80181 0.81366 0.81723 0.82824 0.84725 0.85007 0.85791 0.86747 0.87476 0.87817 0.88741 0.89515 0.90028 0.91263 0.92450 0.94093 0.95099 0.95676 0.96123 0.97175 0.98019 0.98798 0.99723 1.00912 1.01413 1.03238 1.03493 1.04168 1.05923 1.06385 1.06847 1.07767 1.08431 1.09320 1.10460 1.11060 1.12283 1.13418 1.14763 1.15705 1.16025 1.17615 1.18439 1.19741 1.20266 1.20897 1.21258 1.22166 1.22652 1.23525 1.24800 1.26647 1.27253 1.28620 1.30864 1.31352 1.31922 1.33972 1.36891 1.37096 1.39871 1.44843 1.46304 1.50506 1.52329 1.52866 1.56924 1.61679 1.64981 1.69820 1.76554 1.81081 22.32573 22.35345 22.42216 22.51969 22.54514 22.57124 22.58500 22.59756 22.60577 22.62893 22.63798 22.64172 22.65453 22.67067 22.68306 22.69808 22.71654 22.72354 22.73382 22.73683 22.75257 22.76170 22.78568 22.78874 22.81183 41.49767 41.50763 41.56657 41.57684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83096 -18.77806 -18.75494 -18.75414 -10.05149 -9.99369 -9.98203 -9.97139 -9.92959 -9.92821 -9.92736 -9.92066 -9.91989 -9.91840 -9.90905 -9.90537 -9.90493 -9.90299 -9.90173 -9.90087 -9.89780 -9.89698 -9.89654 -9.89618 -9.89437 -9.88694 -9.88445 -9.88119 -9.87087 -1.02789 -0.95694 -0.94891 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 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 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0.51525 0.25166 0.51393 0.26181 0.51641 0.24254 0.51664 0.26589 0.51658 0.26779 0.51468 0.24792 0.51930 0.24590 0.51182 0.24341 0.51369 0.23241 0.50973 0.25529 0.51486 0.27766 0.50988 0.26693 0.51417 0.25937 0.50991 0.26421 0.51325 0.25350 0.51082 0.27337 0.51021 0.27814 0.49091 0.17319 0.51227 0.21970 0.50857 0.17270 0.50003 0.21717 0.50439 0.25177 0.50485 0.25069 0.50639 0.23326 0.50634 0.23435 0.50238 0.24592 0.50216 0.24546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.449131 -0.285773 -0.242551 -0.231014 0.318063 -0.244855 -0.152550 -0.209860 0.121211 -0.505910 -0.493115 -0.515802 -0.072863 -0.610278 -0.771868 0.162250 -0.623020 0.369452 -0.785882 0.277345 0.197003 -0.628239 -0.480449 0.321702 0.093809 -0.553806 -0.799199 0.269425 -0.758206 0.219819 0.196014 0.269694 0.233089 0.224261 0.241050 0.217470 0.215635 0.237407 0.234803 0.244770 0.253901 0.234981 0.207481 0.223198 0.226462 0.225882 0.233250 0.215807 0.211652 0.335893 0.268029 0.318728 0.282797 0.243840 0.244458 0.260349 0.259315 0.251699 0.252381 0.00000 -1.80451380e+00 -1.16098573e+00 -2.03411115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5866 -2.9509 -0.5170 5.4784 -174.1484 -168.6227 -169.4997 8.7408 -7.4104 4.9922 -3.3915 2.1342 1.2572 8.7408 -7.4104 4.9922 -380.3922 0.9443 47.5401 9.3313 -14.2779 15.4585 -4.1300 8.5341 23.5160 32.8744 -14395.3761 -3159.3309 -1044.0687 1111.3082 -387.4012 413.1002 190.8988 -153.2368 184.0100 -2998.8545 -2523.8147 -683.8928 249.4516 -14.0413 130.8841 0 -1269.8330956 6.031E-9 4.803E-5 -2.5214749,1.5867621,0.9347128,6.4985739,-5.5094344,3.7115881 C01 [X(C25H30O4)] -1.8045138 -1.1609857 -0.2034111 @ -0.000074679 0.000027099 0.000023157 0.000087672 -0.000069486 0.000048770 0.000109785 0.000023084 -0.000001509 -0.000068010 -0.000040962 0.000015693 -0.000030582 0.000106395 -0.000006988 -0.000011400 -0.000039846 -0.000011076 -0.000100564 -0.000002777 0.000120502 0.000090283 -0.000104346 -0.000138162 0.000017253 0.000023568 0.000003620 0.000022858 -0.000027415 0.000012782 0.000031661 0.000031362 -0.000005844 0.000075832 0.000091094 0.000109376 0.000035322 0.000161490 -0.000103946 0.000029218 -0.000070284 -0.000038457 0.000038288 -0.000053028 0.000050807 -0.000155998 -0.000016617 0.000064120 0.000049236 0.000003925 -0.000007292 0.000000773 0.000050995 -0.000016432 0.000025049 -0.000060852 -0.000021043 0.000040668 0.000051067 0.000031519 0.000075853 -0.000111967 -0.000039756 -0.000031691 0.000024655 -0.000021598 0.000038930 0.000096797 0.000010101 0.000021391 -0.000058210 0.000003910 -0.000114190 -0.000009083 0.000074741 0.000011128 -0.000009915 -0.000018456 -0.000008649 0.000040751 -0.000137259 -0.000141962 0.000096596 -0.000097098 -0.000000003 -0.000027641 -0.000010179 -0.000012096 0.000009042 0.000004610 0.000008641 -0.000023684 -0.000022810 -0.000021443 0.000010573 0.000006545 -0.000023690 -0.000011939 0.000021249 -0.000018314 -0.000020543 0.000001359 0.000018870 0.000000420 -0.000016501 0.000003095 0.000002929 0.000026521 -0.000014698 -0.000014912 -0.000012978 -0.000013017 -0.000018914 -0.000002875 0.000007883 -0.000016312 0.000019630 -0.000004083 0.000028795 -0.000004787 0.000000050 -0.000013110 0.000031393 0.000003451 -0.000011279 -0.000028018 -0.000018885 0.000027086 0.000004586 -0.000038432 0.000013655 0.000006986 0.000002847 -0.000009654 0.000007537 -0.000027025 -0.000001481 0.000003960 -0.000014513 -0.000002368 0.000003831 0.000023396 0.000018250 0.000010732 -0.000011144 0.000024304 0.000011612 0.000047068 0.000012416 -0.000023128 0.000006121 0.000008810 -0.000000436 0.000056812 -0.000023399 -0.000015726 -0.000056172 -0.000049098 -0.000017220 0.000006452 -0.000085175 0.000065278 0.000020059 0.000039890 0.000029981 -0.000030804 -0.000035536 -0.000014022 0.000015289 0.000009154 -0.000014038 0.000011071 0.000021832 0.000012138 0.000009738 -0.000016199 0.000010590 364.26509999999973 AuxInfo=1/0/N:26,19,27,29,15,20,12,11,10,14,17,22,23,13,25,28,18,24,8,21,6,7,16,5,9,3,4,1,2/CRV:1.2,6.2,12.3,13.3,15.3,16.3,17.3,18.3,20.3,23.3,26.1,27.1/rA:59OOO1O1CCCCCCCCCCCC3CC3CC2C3C3C3C3C3C2CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s7;s9s11;s5;s8;s13;s16s17;s13;s9;s16;s18;s21;s2s22s23;s3s21;s20;s25;s2s4;s28;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;s1;s22;s23;s26;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189807 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 364.26509999999973 0 1 AuxInfo=1/0/N:26,19,27,29,15,20,12,11,10,14,17,22,23,13,25,28,18,24,8,21,6,7,16,5,9,3,4,1,2/CRV:1.2,6.2,12.3,13.3,15.3,16.3,17.3,18.3,20.3,23.3,26.1,27.1/rA:59OOO1O1CCCCCCCCCCCC3CC3CC2C3C3C3C3C3C2CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s7;s9s11;s5;s8;s13;s16s17;s13;s9;s16;s18;s21;s2s22s23;s3s21;s20;s25;s2s4;s28;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;s1;s22;s23;s26;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25008.inp" -scrdir="/scratch/" chk=000189807-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 000189807 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000116 0.138833 0.022463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.508374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2829.7218261464 350 816 350 106 106 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 59 59 59 1.00e+00 60 F C25H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.26509999999973 AuxInfo=1/0/N:26,19,27,29,15,20,12,11,10,14,17,22,23,13,25,28,18,24,8,21,6,7,16,5,9,3,4,1,2/CRV:1.2,6.2,12.3,13.3,15.3,16.3,17.3,18.3,20.3,23.3,26.1,27.1/rA:59OOO1O1CCCCCCCCCCCC3CC3CC2C3C3C3C3C3C2CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s8s10;s7;s9s11;s5;s8;s13;s16s17;s13;s9;s16;s18;s21;s2s22s23;s3s21;s20;s25;s2s4;s28;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;s1;s22;s23;s26;s27;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3652074 0.0832601 0.0731419 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= 27495 NPrTT= 139300 LenC2= 22719 LenP2D= 69406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.84D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 326 327 327 329 329 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1269.20523333040 -1269.15113867311 0.054094657286 -1269.57633043291 -0.425191759802 -1269.53349163061 0.042838802300 -1269.76886105392 -0.235369423302 -1269.83030913346 -0.061448079545 -1269.83172556445 -0.001416430986 -1269.83269922908 -0.000973664630 -1269.83277411540 -0.000074886328 -1269.83278211874 -0.000008003339 -1269.83301609332 -0.000233974580 -1269.83303793160 -0.000021838277 -1269.83303279412 0.000005137475 -1269.83303870746 -0.000005913338 -1269.83303888949 -0.000000182024 -1269.83303889651 -0.000000007026 -1269.83303889721 -0.000000000703 -1269.83303889724 -0.000000000027 -1269.83303889728 -0.000000000041 -1269.83303890 19 1.263417590511e+03 -8.617828722428e+03 3.254856266873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 939524096 MDV= 939272635 LenX= 939272635 LenY= 939149694 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523152 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= 710000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 5.27D+02 9.03D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 2.03D+02 2.76D+00. 177 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 7.75D-01 6.01D-02. 177 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 2.65D-04 1.26D-03. 104 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 3.26D-08 1.08D-05. 10 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 3.48D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 3.24D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 825 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.342 13.148 282.776 3.039 7.054 191.412 571.033 35.516 556.593 1.497 17.538 344.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16470.800S 2017-10-24T06:51:22.000+02:00 -18.83096 -18.77806 -18.75495 -18.75413 -10.05149 -9.99369 -9.98202 -9.97138 -9.92960 -9.92822 -9.92736 -9.92066 -9.91989 -9.91841 -9.90903 -9.90538 -9.90494 -9.90298 -9.90175 -9.90087 -9.89780 -9.89698 -9.89654 -9.89618 -9.89438 -9.88695 -9.88443 -9.88117 -9.87087 -1.02789 -0.95694 -0.94890 -0.92461 -0.80516 -0.77896 -0.75084 -0.72706 -0.71234 -0.70631 -0.69154 -0.68743 -0.67248 -0.66062 -0.65038 -0.62544 -0.61980 -0.59863 -0.58914 -0.57691 -0.56023 -0.53388 -0.53266 -0.52598 -0.49923 -0.47694 -0.47062 -0.46007 -0.45423 -0.45186 -0.44220 -0.43571 -0.43496 -0.42835 -0.41681 -0.41194 -0.40930 -0.40828 -0.40149 -0.39865 -0.39406 -0.37792 -0.37487 -0.37201 -0.36976 -0.36646 -0.36183 -0.35689 -0.35353 -0.34543 -0.34129 -0.33855 -0.33435 -0.33177 -0.33150 -0.32561 -0.32145 -0.31747 -0.31480 -0.30964 -0.30545 -0.30089 -0.28925 -0.28837 -0.28408 -0.27871 -0.26893 -0.26086 -0.25533 -0.24834 -0.24117 -0.23771 -0.23514 -0.23365 -0.21656 -0.20971 -0.19781 -0.09874 -0.07137 -0.03417 -0.01016 -0.00449 0.01062 0.04543 0.04750 0.06621 0.07673 0.08345 0.08619 0.09102 0.09393 0.10057 0.10149 0.10518 0.10885 0.11122 0.11461 0.12021 0.12434 0.12658 0.12846 0.13417 0.13805 0.14006 0.14445 0.14675 0.14813 0.14980 0.15257 0.15428 0.16079 0.16152 0.16374 0.17113 0.17306 0.17431 0.17776 0.18382 0.18435 0.18859 0.18960 0.19452 0.20471 0.20663 0.21213 0.21730 0.22238 0.22417 0.22632 0.23024 0.23385 0.23498 0.23862 0.24170 0.24463 0.24851 0.25283 0.25775 0.25956 0.26351 0.26756 0.27034 0.27449 0.27941 0.28501 0.28661 0.28972 0.29871 0.30151 0.30514 0.31388 0.31803 0.32180 0.32616 0.32921 0.33206 0.34385 0.35267 0.35302 0.35725 0.36045 0.36572 0.36819 0.37238 0.38010 0.38196 0.38722 0.38908 0.39029 0.39744 0.40268 0.41074 0.41492 0.41958 0.42241 0.42521 0.43086 0.43363 0.44104 0.44728 0.45514 0.45818 0.47176 0.48079 0.48329 0.48523 0.49222 0.49713 0.50553 0.51311 0.52465 0.52998 0.53746 0.54207 0.54637 0.55272 0.56558 0.57042 0.57692 0.58488 0.58855 0.59272 0.60230 0.61204 0.61414 0.63443 0.63687 0.64568 0.65848 0.66245 0.66643 0.68101 0.69993 0.71391 0.71888 0.73100 0.74558 0.75836 0.76850 0.77605 0.80182 0.81368 0.81723 0.82824 0.84724 0.85008 0.85791 0.86748 0.87475 0.87815 0.88740 0.89514 0.90028 0.91262 0.92450 0.94093 0.95100 0.95677 0.96123 0.97176 0.98018 0.98799 0.99722 1.00912 1.01412 1.03238 1.03495 1.04168 1.05924 1.06384 1.06848 1.07770 1.08433 1.09320 1.10461 1.11060 1.12285 1.13418 1.14764 1.15705 1.16029 1.17616 1.18440 1.19742 1.20267 1.20899 1.21257 1.22168 1.22654 1.23525 1.24795 1.26644 1.27255 1.28621 1.30864 1.31354 1.31923 1.33973 1.36890 1.37098 1.39871 1.44844 1.46304 1.50507 1.52330 1.52865 1.56925 1.61675 1.64980 1.69818 1.76555 1.81084 22.32572 22.35345 22.42216 22.51969 22.54513 22.57124 22.58500 22.59756 22.60577 22.62893 22.63798 22.64171 22.65453 22.67066 22.68307 22.69807 22.71654 22.72355 22.73381 22.73683 22.75257 22.76169 22.78568 22.78874 22.81183 41.49767 41.50763 41.56658 41.57684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.449183 -0.285812 -0.242574 -0.231005 0.318401 -0.244444 -0.153776 -0.209748 0.121123 -0.506013 -0.493184 -0.515249 -0.072468 -0.610114 -0.771809 0.162138 -0.623016 0.369544 -0.785866 0.277225 0.196836 -0.628232 -0.480613 0.322041 0.093916 -0.553797 -0.799197 0.269381 -0.758224 0.219690 0.196248 0.269634 0.232982 0.224279 0.241048 0.217492 0.215430 0.237302 0.234803 0.244731 0.253852 0.234982 0.207464 0.223163 0.226448 0.225893 0.233254 0.215812 0.211658 0.335901 0.268016 0.318770 0.282804 0.243847 0.244463 0.260336 0.259328 0.251708 0.252382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C -0.113282 -0.285812 -0.242574 -0.231005 0.318401 -0.024754 0.042472 0.059886 0.121123 -0.048752 -0.034644 -0.062517 0.162335 -0.111530 -0.106201 0.162138 -0.170675 0.369544 -0.125141 0.277225 0.196836 -0.360216 -0.161844 0.322041 0.093916 -0.270993 -0.050551 0.269381 0.005193 0.00000 -1.72175626e+00 -1.24679576e+00 -3.56722330e-01 3.78342072e+02 1.31484379e+01 2.82776217e+02 3.03907318e+00 7.05384960e+00 1.91411690e+02 -44.4687 -15.9004 -5.5679 -0.0006 0.0002 0.0006 1.2183 19.9732 25.5738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.4566 19.8764 24.7291 33.2353 47.5557 61.8638 70.6551 89.3329 98.7618 102.8360 115.7464 131.7524 143.2252 146.5256 160.7063 180.2545 191.0348 200.6797 203.4635 205.1712 222.0244 229.9420 231.7392 254.6962 263.9026 283.7737 302.7302 323.0201 333.0883 346.1105 363.3755 379.5765 388.7018 398.5428 411.6071 424.7708 435.6178 459.1747 474.9018 488.4086 501.8456 512.5992 546.5084 562.2443 562.8523 577.9707 584.4162 593.2658 601.9338 627.5833 635.6439 643.0500 661.2304 663.4196 683.3046 703.1846 735.3914 762.6278 780.0130 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