Gaussian 09 GINC-KIMIK2025 CBGUSER 000101674 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 363.23080319999974 0 1 AuxInfo=1/0/N:28,22,19,20,17,15,16,25,21,13,27,24,18,8,9,26,14,23,11,7,12,10,1,6,5,3,4,2/CRV:8.3,13.3,16.3,18.3,25.1,27.1/rA:59FOOO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s10;s2s7;s7;s3s10s13;s8;s12s15;s9;s11;s7;s17s18;s11;s11;s4s12;s21;s18;s5s24s25;s6s23;s24;s8;s9;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s2;s25;s3;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31617.inp" -scrdir="/scratch/" chk=000101674.chk nprocshared=4 mem=7GB #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 000101674 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 19 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 28 28 10 12 51 14 53 23 26 27 59 8 12 13 19 9 15 29 10 17 30 11 14 18 21 22 16 23 14 31 32 33 16 34 35 36 37 20 38 39 20 25 40 41 42 43 44 24 45 46 47 48 49 27 26 28 50 26 52 54 55 56 57 58 1.3853 1.4244 0.9726 1.4181 0.9717 1.2301 1.2307 1.4118 0.9725 1.5524 1.5531 1.5439 1.5563 1.5356 1.5266 1.1016 1.5638 1.5423 1.0946 1.5715 1.5509 1.5331 1.5529 1.5482 1.5463 1.4999 1.5494 1.0967 1.094 1.0969 1.5444 1.0946 1.0956 1.0954 1.0961 1.5247 1.0987 1.0946 1.5125 1.3436 1.0947 1.0912 1.0949 1.0974 1.0978 1.535 1.0996 1.0967 1.0929 1.0966 1.0926 1.514 1.5208 1.528 1.0965 1.4831 1.0853 1.0917 1.092 1.0958 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 12 14 27 8 8 8 12 12 13 7 7 7 9 9 15 8 8 8 10 10 17 1 1 1 9 9 11 10 10 10 18 18 21 2 2 2 7 7 16 7 7 7 14 14 31 3 3 3 10 10 13 8 8 8 16 16 34 12 12 12 15 15 36 9 9 9 20 20 38 11 11 20 7 7 7 40 40 41 17 17 17 18 18 43 11 11 11 24 24 45 11 11 11 47 47 48 4 4 12 21 21 21 26 26 28 18 18 26 5 5 24 6 6 6 23 23 54 24 24 24 56 56 57 2 3 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 51 53 59 12 13 19 13 19 19 9 15 29 15 29 29 10 17 30 17 30 30 9 11 14 11 14 14 18 21 22 21 22 22 7 16 23 16 23 23 14 31 32 31 32 32 10 13 33 13 33 33 16 34 35 34 35 35 15 36 37 36 37 37 20 38 39 38 39 39 20 25 25 40 41 42 41 42 42 18 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 12 27 27 26 28 50 28 50 50 26 52 52 24 25 25 23 54 55 54 55 55 56 57 58 57 58 58 108.2493 107.6996 107.539 99.2563 108.3164 113.6329 116.2642 109.2498 109.8829 112.4395 102.9979 108.9677 119.841 106.4078 105.7033 108.0926 113.8986 107.5241 112.903 108.9986 105.1826 106.9325 105.5395 103.7487 111.1302 111.5614 116.9772 107.7916 110.4552 112.9395 107.7671 108.6553 109.0807 111.1516 109.324 104.8868 104.0987 113.9586 113.5048 113.4539 110.0189 110.5447 107.6403 107.7765 107.1636 111.4264 110.6191 107.3434 112.2804 109.3316 105.5441 104.1722 112.2829 111.4954 110.6745 110.6515 107.5965 106.2274 113.572 111.4501 108.4087 109.7173 107.4036 114.6717 108.1514 111.6829 107.9263 108.7525 105.1584 118.0256 122.9998 118.7743 111.2476 113.264 112.5826 106.377 106.7856 106.1246 114.3653 108.5012 108.4454 110.4053 108.332 106.4844 113.2584 109.2725 110.3367 109.0977 108.2403 106.3979 112.1143 111.6253 113.0948 106.3247 107.7072 105.5153 121.3072 122.4075 116.2853 111.299 110.229 109.7375 110.478 106.9417 108.0463 121.8672 121.517 116.5783 122.1743 118.8661 118.9442 110.6824 108.0163 107.2817 109.4538 111.6502 109.6682 111.2591 110.9793 110.9351 107.4529 108.3092 107.7534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 51 51 51 53 53 53 59 59 59 12 12 12 13 13 13 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 12 12 12 13 13 13 7 7 7 15 15 15 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 11 11 11 10 10 21 21 22 22 10 10 10 18 18 18 22 22 22 10 10 10 18 18 18 21 21 21 2 2 2 7 7 7 23 23 23 2 2 7 7 16 16 7 7 7 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 9 9 9 38 38 38 39 39 39 11 11 11 25 25 25 11 11 20 20 11 11 11 45 45 45 46 46 46 4 4 4 12 12 12 21 21 28 28 50 50 21 21 21 26 26 26 50 50 50 18 18 52 52 2 2 2 3 3 3 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 12 12 12 14 14 14 27 27 27 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 26 26 26 26 7 16 23 10 13 33 23 54 55 9 15 29 9 15 29 9 15 29 2 16 23 2 16 23 2 16 23 14 31 32 14 31 32 14 31 32 40 41 42 40 41 42 40 41 42 10 17 30 10 17 30 10 17 30 16 34 35 16 34 35 16 34 35 1 11 14 1 11 14 1 11 14 20 38 39 20 38 39 20 38 39 18 21 22 18 21 22 18 21 22 3 13 33 3 13 33 3 13 33 20 25 20 25 20 25 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 15 36 37 15 36 37 15 36 37 4 27 4 27 4 27 3 10 33 3 10 33 3 10 33 12 36 37 12 36 37 12 36 37 18 43 44 18 43 44 18 43 44 17 43 44 17 43 44 26 52 26 52 26 28 50 26 28 50 26 28 50 6 54 55 6 54 55 5 25 5 25 5 25 56 57 58 56 57 58 56 57 58 5 24 5 24 -170.5774 -56.2182 65.8232 -91.8948 142.4563 27.7818 65.3073 -174.8828 -56.7286 178.324 47.9449 -63.9594 -59.9252 169.6958 57.7915 62.4796 -67.8995 -179.8038 76.7382 -40.8431 -165.0088 -39.078 -156.6593 79.175 -164.1097 78.309 -45.8567 53.2851 -67.3552 174.4834 163.9126 43.2723 -74.889 -71.3786 167.9812 49.8198 -172.8497 -53.0834 67.3287 77.3478 -162.8859 -42.4738 -51.314 68.4522 -171.1356 61.7432 -171.9167 -55.7928 -177.0957 -50.7557 65.3682 -57.4791 68.861 -175.0151 -36.5958 -156.3981 82.7707 -162.3313 77.8665 -42.9648 77.6979 -42.1044 -162.9356 56.3062 171.0076 -56.4883 -70.6133 44.088 176.5921 172.8898 -72.4088 60.0953 -112.9125 126.6203 11.3755 10.8637 -109.6035 135.1517 129.6036 9.1364 -106.1084 53.0782 -64.421 173.1183 -62.4878 -179.9871 57.5522 167.8083 50.3091 -72.1517 172.4631 -62.8138 53.9713 -72.7604 51.9627 168.7478 56.7397 -178.5371 -61.752 25.7852 -149.0025 145.01 -29.7777 -96.924 88.2883 171.8932 50.0532 -66.5971 54.3789 -67.4611 175.8885 -63.4129 174.7471 58.0968 73.512 -167.314 -48.5062 -166.9447 -47.7707 71.0372 -49.714 69.46 -171.7322 -99.4215 141.512 20.0427 19.416 -99.6505 138.8802 143.874 24.8075 -96.6618 -119.3048 60.723 118.9126 -61.0596 -0.0302 179.9976 74.1522 -51.0149 -170.0466 -163.8737 70.9591 -48.0726 -48.5875 -173.7547 67.2136 10.5084 132.9082 -110.0818 131.3919 -106.2083 10.8017 -109.4293 12.9705 129.9805 -47.8869 -171.6082 73.1125 72.7046 -51.0167 -166.296 -173.7131 62.5656 -52.7137 27.9893 150.6832 -93.0727 -156.9973 -34.3035 81.9407 0.8892 178.5863 -173.8614 3.8357 -50.6321 -173.5777 67.5426 71.3057 -51.64 -170.5196 -173.3116 63.7427 -55.1369 30.5853 -88.3585 150.0238 -149.4428 91.6133 -30.0043 -161.2268 20.2158 -38.424 143.0185 78.9271 -99.6304 64.4168 -175.9889 -56.2303 -59.0079 60.5864 -179.6551 -175.676 -56.0818 63.6768 -173.8446 4.7611 8.3505 -173.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 26565 NPrTT= 134067 LenC2= 22758 LenP2D= 70450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.45D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00230 0.00259 0.00282 0.00384 0.00429 0.00493 0.00532 0.00580 0.00708 0.00801 0.00869 0.01068 0.01157 0.01255 0.01310 0.01470 0.01615 0.01756 0.01959 0.02244 0.02495 0.02574 0.02715 0.02913 0.03250 0.03356 0.03552 0.03715 0.03760 0.03994 0.04171 0.04235 0.04419 0.04565 0.04742 0.04820 0.04879 0.04938 0.05001 0.05023 0.05117 0.05205 0.05314 0.05421 0.05517 0.05548 0.05555 0.05569 0.05630 0.05653 0.05706 0.05874 0.06040 0.06188 0.06279 0.06324 0.06617 0.06878 0.06950 0.07116 0.07361 0.07485 0.07555 0.07870 0.07913 0.08202 0.08376 0.08463 0.08597 0.08639 0.09342 0.09575 0.09740 0.10005 0.11617 0.11792 0.11928 0.12858 0.13541 0.13730 0.14051 0.14961 0.15383 0.15590 0.15917 0.15969 0.15996 0.16001 0.16007 0.16010 0.16013 0.16038 0.16048 0.16267 0.16308 0.16416 0.17013 0.17321 0.17442 0.18761 0.18862 0.19868 0.20977 0.21408 0.22001 0.22696 0.23378 0.23706 0.24485 0.25052 0.25404 0.25507 0.26120 0.26567 0.26652 0.26736 0.27054 0.27232 0.27702 0.27986 0.28178 0.28497 0.28663 0.28886 0.29111 0.29416 0.29611 0.29916 0.30427 0.31228 0.31921 0.33435 0.33596 0.33749 0.33831 0.33973 0.33984 0.34007 0.34059 0.34073 0.34092 0.34105 0.34132 0.34154 0.34175 0.34187 0.34201 0.34210 0.34249 0.34269 0.34286 0.34303 0.34375 0.34389 0.34519 0.34680 0.34732 0.34930 0.35220 0.35344 0.35520 0.42106 0.43861 0.45416 0.52616 0.52844 0.53059 0.54193 0.87954 0.90379 RFO step: Lambda=-1.32626829D-07. 1 2 0.00066797 0.00000034 0.00000018 0.00000007 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 A121 A122 A123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 2.85602 2.80274 1.87183 2.79901 1.87027 2.39107 2.40094 2.73381 1.88963 2.96333 3.00495 2.92228 2.93396 2.91667 2.92174 2.09327 2.93064 2.95678 2.09305 2.96578 2.94825 2.91406 2.94184 2.95945 2.95283 2.89524 2.92648 2.08635 2.09080 2.09275 2.95869 2.08575 2.08976 2.08444 2.09272 2.92521 2.09052 2.08725 2.87152 2.58786 2.08705 2.07921 2.08467 2.09000 2.09424 2.92599 2.09263 2.09786 2.08349 2.08361 2.08230 2.89146 2.91531 2.91816 2.10194 2.78571 2.07494 2.09489 2.09529 2.08927 2.08307 2.08913 1.89797 1.89966 1.86464 1.72183 1.89773 1.98157 2.01131 1.90373 1.93970 1.95183 1.81149 1.84897 2.09002 1.87393 1.87306 1.89087 2.00023 1.88159 1.95913 1.83836 1.88520 1.87135 1.81481 1.75736 1.96644 1.97744 2.04591 1.86870 1.94025 1.94387 1.90342 1.87774 1.92743 1.85675 1.95250 1.88792 1.80294 1.98315 1.97737 1.97813 1.89773 1.94773 1.88839 1.85887 1.89028 1.94031 1.89720 1.91081 1.97381 1.86812 1.87155 1.80861 1.96013 1.94312 1.94702 1.93302 1.87311 1.86640 1.90925 1.92110 1.95250 1.94904 1.86588 1.99294 1.91146 1.91063 1.90031 1.89372 1.84923 2.05729 2.11112 2.11471 1.92719 1.93474 1.96600 1.85335 1.87111 1.90699 1.99393 1.92382 1.89500 1.92003 1.86430 1.86096 1.99027 1.89352 1.92427 1.89642 1.88463 1.87103 1.94639 1.91666 1.95502 1.89941 1.87564 1.86808 2.14254 2.06729 2.07318 1.94856 1.95469 1.89963 1.94379 1.83556 1.87568 2.17116 2.10083 2.01080 2.11443 2.11289 2.05581 1.94367 1.92628 1.92627 1.90662 1.90161 1.85719 1.93414 1.92384 1.93479 1.87925 1.88960 1.90083 -2.66053 -0.70381 1.48600 -1.56105 2.53857 0.49933 0.05463 2.17542 -2.05981 3.11922 0.84249 -1.12771 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2.92228 2.93418 2.91661 2.92178 2.09329 2.93072 2.95680 2.09306 2.96579 2.94838 2.91408 2.94178 2.95940 2.95298 2.89549 2.92653 2.08637 2.09076 2.09277 2.95865 2.08572 2.08975 2.08445 2.09271 2.92524 2.09050 2.08725 2.87159 2.58785 2.08706 2.07922 2.08460 2.08999 2.09425 2.92593 2.09265 2.09787 2.08351 2.08362 2.08230 2.89147 2.91543 2.91818 2.10199 2.78570 2.07498 2.09483 2.09526 2.08928 2.08306 2.08914 1.89786 1.89976 1.86446 1.72178 1.89772 1.98159 2.01122 1.90384 1.93971 1.95205 1.81127 1.84889 2.09000 1.87400 1.87307 1.89107 2.00017 1.88163 1.95906 1.83827 1.88520 1.87151 1.81468 1.75753 1.96640 1.97753 2.04571 1.86858 1.94021 1.94394 1.90341 1.87786 1.92741 1.85638 1.95251 1.88806 1.80301 1.98324 1.97739 1.97810 1.89774 1.94774 1.88837 1.85887 1.89032 1.94036 1.89725 1.91092 1.97369 1.86804 1.87156 1.80851 1.96036 1.94292 1.94696 1.93300 1.87325 1.86633 1.90945 1.92090 1.95257 1.94888 1.86603 1.99297 1.91147 1.91058 1.90031 1.89370 1.84926 2.05731 2.11105 2.11475 1.92700 1.93472 1.96610 1.85323 1.87124 1.90709 1.99402 1.92377 1.89504 1.91994 1.86429 1.86098 1.99016 1.89348 1.92422 1.89652 1.88467 1.87109 1.94636 1.91660 1.95500 1.89940 1.87568 1.86817 2.14261 2.06734 2.07306 1.94857 1.95475 1.89961 1.94377 1.83551 1.87570 2.17121 2.10083 2.01075 2.11446 2.11294 2.05572 1.94361 1.92605 1.92647 1.90662 1.90147 1.85742 1.93413 1.92379 1.93481 1.87927 1.88958 1.90088 -2.66071 -0.70411 1.48584 -1.56094 2.53877 0.49943 0.05507 2.17567 -2.05930 3.11962 0.84293 -1.12715 -1.06114 2.94536 0.97527 1.10769 -1.16899 -3.13908 1.32731 -0.73094 -2.88058 -0.68886 -2.74712 1.38642 -2.88437 1.34057 -0.80908 0.92798 -1.17268 3.02651 2.84080 0.74014 -1.34386 -1.26546 2.91707 0.83307 3.13178 -1.10271 1.04038 1.23073 -3.00376 -0.86067 -1.00549 1.04321 -3.09689 1.06583 -3.01481 -0.91541 -3.09428 -0.89174 1.20766 -0.95534 1.24719 -2.93659 -0.62542 -2.72916 1.45282 -2.81666 1.36278 -0.73842 1.32713 -0.77661 -2.87781 0.97657 2.96269 -0.94671 -1.24971 0.73641 3.11020 2.98634 -1.31073 1.06306 -1.92269 2.22449 0.20405 0.24416 -1.89185 2.37090 2.26308 0.12707 -1.89337 0.90006 -1.17720 2.94851 -1.12045 3.08548 0.92800 2.82103 0.74377 -1.41371 3.00066 -1.14256 0.91453 -1.28971 0.85026 2.90735 1.04712 -3.09610 -1.03900 0.50224 -2.62624 2.60313 -0.52535 -1.58911 1.56560 2.97371 0.85784 -1.18622 0.91744 -1.19843 3.04069 -1.14260 3.02472 0.98066 1.03802 -3.13828 -1.06501 3.08083 -1.09546 0.97781 -1.12672 0.98017 3.05344 -1.61842 2.54696 0.50152 0.37139 -1.74641 2.49133 2.52490 0.40709 -1.63835 -2.67780 0.48428 1.54833 -1.57277 -0.50260 2.65949 1.32168 -0.84210 -2.89714 -2.85554 1.26387 -0.79117 -0.82663 -2.99041 1.23774 0.14904 2.23933 -1.95312 2.26184 -1.93106 0.15968 -1.93601 0.15428 2.24502 -0.84532 -3.01751 1.23314 1.29678 -0.87541 -2.90795 -2.98131 1.12969 -0.90286 0.43784 2.61207 -1.65789 -2.71689 -0.54266 1.47056 0.08054 -3.09264 -3.04751 0.06250 -0.86247 -3.05584 1.15594 1.25171 -0.94166 -3.01306 -3.00743 1.08238 -0.98902 -0.07814 -2.21002 2.05077 3.04385 0.91198 -1.11042 -2.76542 0.38785 -0.56600 2.58726 1.46048 -1.66944 0.99764 3.07620 -1.10100 -1.19836 0.88020 2.98618 3.08313 -1.12149 0.98449 -3.13109 -0.00116 0.04062 -3.11263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000012 0.004808 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.643476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 28 28 10 12 51 14 53 23 26 27 59 8 12 13 19 9 15 29 10 17 30 11 14 18 21 22 16 23 14 31 32 33 16 34 35 36 37 20 38 39 20 25 40 41 42 43 44 24 45 46 47 48 49 27 26 28 50 26 52 54 55 56 57 58 1.5113 1.4831 0.9905 1.4812 0.9897 1.2653 1.2705 1.4467 0.9999 1.5681 1.5902 1.5464 1.5526 1.5434 1.5461 1.1077 1.5508 1.5647 1.1076 1.5694 1.5601 1.5421 1.5568 1.5661 1.5626 1.5321 1.5486 1.1041 1.1064 1.1074 1.5657 1.1037 1.1059 1.103 1.1074 1.548 1.1063 1.1045 1.5195 1.3694 1.1044 1.1003 1.1032 1.106 1.1082 1.5484 1.1074 1.1101 1.1025 1.1026 1.1019 1.5301 1.5427 1.5442 1.1123 1.4741 1.098 1.1086 1.1088 1.1056 1.1023 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A121 A122 A123 12 14 27 8 8 8 12 12 13 7 7 7 9 9 15 8 8 8 10 10 17 1 1 1 9 9 11 10 10 10 18 18 21 2 2 2 7 7 16 7 7 7 14 14 31 3 3 3 10 10 13 8 8 8 16 16 34 12 12 12 15 15 36 9 9 9 20 20 38 11 11 20 7 7 7 40 40 41 17 17 17 18 18 43 11 11 11 24 24 45 11 11 11 47 47 48 4 4 12 21 21 21 26 26 28 18 18 26 5 5 24 6 6 6 23 23 54 24 24 24 56 56 57 2 3 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 51 53 59 12 13 19 13 19 19 9 15 29 15 29 29 10 17 30 17 30 30 9 11 14 11 14 14 18 21 22 21 22 22 7 16 23 16 23 23 14 31 32 31 32 32 10 13 33 13 33 33 16 34 35 34 35 35 15 36 37 36 37 37 20 38 39 38 39 39 20 25 25 40 41 42 41 42 42 18 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 12 27 27 26 28 50 28 50 50 26 52 52 24 25 25 23 54 55 54 55 55 56 57 58 57 58 58 108.7458 108.8425 106.8362 98.6533 108.7321 113.5355 115.2395 109.0757 111.1369 111.8317 103.7907 105.9381 119.7494 107.368 107.3186 108.3389 114.6049 107.8071 112.2499 105.3305 108.0143 107.2204 103.9808 100.6891 112.669 113.2991 117.2218 107.0686 111.1682 111.3756 109.0578 107.5866 110.4338 106.3841 111.8701 108.1698 103.3009 113.6258 113.2948 113.3387 108.7319 111.5969 108.1968 106.5054 108.3052 111.1718 108.7016 109.4811 113.0912 107.0355 107.2321 103.6255 112.3073 111.3327 111.5562 110.754 107.3212 106.9366 109.3917 110.0707 111.87 111.6717 106.9072 114.1872 109.5185 109.4712 108.88 108.5024 105.953 117.8738 120.9581 121.1639 110.4201 110.8522 112.6436 106.1892 107.2067 109.2625 114.2438 110.2269 108.5753 110.0097 106.8165 106.6249 114.0339 108.4906 110.2525 108.6568 107.9813 107.2019 111.52 109.8166 112.0144 108.8284 107.4664 107.0332 122.7587 118.4468 118.7844 111.6445 111.9957 108.841 111.3707 105.17 107.4685 124.3985 120.3686 115.2103 121.148 121.0595 117.7891 111.3641 110.3676 110.3671 109.2411 108.9542 106.4093 110.8182 110.2277 110.8553 107.6731 108.2658 108.9098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 51 51 51 53 53 53 59 59 59 12 12 12 13 13 13 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 12 12 12 13 13 13 7 7 7 15 15 15 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 8 10 10 10 30 30 30 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 11 11 11 10 10 21 21 22 22 10 10 10 18 18 18 22 22 22 10 10 10 18 18 18 21 21 21 2 2 2 7 7 7 23 23 23 2 2 7 7 16 16 7 7 7 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 9 9 9 38 38 38 39 39 39 11 11 11 25 25 25 11 11 20 20 11 11 11 45 45 45 46 46 46 4 4 4 12 12 12 21 21 28 28 50 50 21 21 21 26 26 26 50 50 50 18 18 52 2 2 2 3 3 3 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 12 12 12 14 14 14 27 27 27 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 26 26 26 7 16 23 10 13 33 23 54 55 9 15 29 9 15 29 9 15 29 2 16 23 2 16 23 2 16 23 14 31 32 14 31 32 14 31 32 40 41 42 40 41 42 40 41 42 10 17 30 10 17 30 10 17 30 16 34 35 16 34 35 16 34 35 1 11 14 1 11 14 1 11 14 20 38 39 20 38 39 20 38 39 18 21 22 18 21 22 18 21 22 3 13 33 3 13 33 3 13 33 20 25 20 25 20 25 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 15 36 37 15 36 37 15 36 37 4 27 4 27 4 27 3 10 33 3 10 33 3 10 33 12 36 37 12 36 37 12 36 37 18 43 44 18 43 44 18 43 44 17 43 44 17 43 44 26 52 26 52 26 28 50 26 28 50 26 28 50 6 54 55 6 54 55 5 25 5 25 5 25 56 57 58 56 57 58 56 57 58 5 24 5 -152.4371 -40.3253 85.1414 -89.4416 145.4491 28.6094 3.1303 124.6426 -118.0183 178.718 48.271 -64.6132 -60.8149 168.7382 55.854 63.4495 -66.9974 -179.8817 76.051 -41.8847 -165.0426 -39.4717 -157.4073 79.4347 -165.2629 76.8015 -46.3565 53.1535 -67.2073 173.3914 162.7562 42.3954 -77.006 -72.5201 167.1191 47.7178 179.4007 -63.2013 59.5776 70.4801 -172.122 -49.343 -57.6473 59.7506 -177.4705 61.1039 -172.7009 -52.413 -177.2455 -51.0502 69.2377 -54.697 71.4983 -168.2138 -35.7886 -156.325 83.2963 -161.3329 78.1307 -42.2481 76.0945 -44.4419 -164.8207 55.9069 169.7082 -54.2688 -71.6488 42.1525 178.1754 171.0534 -75.1453 60.8777 -110.1119 127.5054 11.7441 14.0302 -108.3525 135.8862 129.7151 7.3324 -108.4289 51.5773 -67.4468 168.9382 -64.1836 176.7923 53.1773 161.6385 42.6144 -81.0006 171.9418 -65.4475 52.4222 -73.8966 48.7141 166.5838 60.005 -177.3843 -59.5147 28.787 -150.4743 149.166 -30.0952 -91.0337 89.705 170.376 49.147 -67.9678 52.5506 -68.6784 174.2068 -65.4733 173.2977 56.1829 59.4733 -179.8066 -61.0201 176.5197 -62.7601 56.0263 -64.5581 56.1621 174.9485 -92.7171 145.9507 28.7664 21.3133 -100.0189 142.7968 144.6903 23.3581 -93.8263 -153.4132 27.7587 88.7079 -90.1201 -28.7914 152.3806 75.7521 -48.2231 -165.978 -163.5839 72.4409 -45.314 -47.3379 -171.3131 70.9321 8.4884 128.239 -111.9781 129.5323 -110.717 9.0659 -110.9934 8.7572 128.5401 -48.4534 -172.9163 70.629 74.2775 -50.1854 -166.6401 -170.8403 64.6967 -51.758 25.0793 149.6579 -94.9919 -155.661 -31.0824 84.2677 4.6235 -177.1896 -174.6133 3.5736 -49.4042 -175.0741 66.2464 71.7325 -53.9374 -172.6169 -172.3068 62.0233 -56.6562 -4.4857 -126.6513 117.4847 174.3934 52.2278 -63.6363 -158.4523 22.2226 -32.4384 148.2365 83.6705 -95.6546 57.157 176.2509 -63.0869 -68.6628 50.4312 171.0933 176.6457 -64.2604 56.4017 -179.404 -0.0782 2.325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.23080319999974 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-0.30531 -0.01724 -0.15221 0.20161 0.19849 0.37166 0.37010 0.11676 -0.19077 -0.30394 0.19424 -0.35067 -0.28344 0.04812 -0.23389 0.74488 0.22701 -0.05379 -0.03352 -0.08280 0.18414 0.22068 0.13936 0.11359 -0.19446 0.07335 0.00901 -0.01698 0.16098 0.03869 0.06643 -0.15939 0.04837 0.04430 0.05576 -0.13553 0.04612 -0.03979 -0.04569 0.03463 0.05770 0.04121 -0.01915 -0.03921 0.14360 0.09785 0.11087 0.09228 -0.03266 -0.00723 0.04913 -0.07021 -0.13431 -0.15171 -0.18477 -0.06211 -0.19522 0.21842 -0.06287 -0.07658 -0.15429 0.02225 -0.14219 0.01901 -0.13239 0.03398 -0.14124 -0.17992 0.12230 -0.23299 -0.02983 0.00866 0.08712 -0.18819 0.32516 -0.01946 -0.07004 0.20128 0.08505 -0.43522 -0.17083 -0.30924 -0.04180 -0.13292 0.03750 0.01616 -0.05009 -0.28842 -0.12013 0.00863 0.13025 -0.06162 0.12714 -0.10813 0.19228 0.00264 0.21566 0.00675 -0.07946 0.06943 -0.00984 0.15665 -0.00492 -0.14030 -0.27339 -0.04047 0.00879 -0.09631 0.00067 -0.05189 0.13029 0.09871 0.02440 -0.03838 -0.04688 -0.16484 -0.14306 -0.02577 0.03864 -0.27352 -0.12299 0.20016 0.09813 -0.37535 0.28185 -0.03964 -0.14789 0.70675 -0.33140 -1.27127 0.96101 -0.49177 -0.91704 0.52807 -0.00814 0.07527 0.17509 -0.03649 0.18911 0.00928 0.11640 -0.31713 -0.21942 -0.00146 0.06248 -0.04426 0.19565 -0.09988 -0.46478 -0.18288 -0.19739 -0.13561 0.06506 0.04165 -0.36181 -0.06454 0.15117 -0.08573 -0.13459 -0.11438 -0.05934 0.06010 0.05523 0.00235 -0.05572 -0.01102 -0.00996 0.02818 0.42701 0.22491 -0.11441 -0.04841 -0.02680 0.04588 0.12844 0.02578 -0.08421 -0.09678 0.18488 0.02727 0.17896 -0.04630 -0.03594 0.06060 0.13183 -0.07643 -0.01322 -0.00319 -0.00485 -0.02908 -0.01290 0.51012 0.00755 0.27301 0.01092 -0.08129 0.02879 -0.01485 0.00158 0.01170 0.01031 -0.00092 0.00876 -0.01513 -0.00769 -0.00201 -0.00195 -0.00852 -0.00567 0.01290 0.00359 0.01220 -0.01032 0.02496 -0.00200 0.02050 0.00067 0.00115 0.01644 -0.00103 -0.00464 0.00345 0.00015 -0.00744 -0.00384 1 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -0.7692 -0.6917 0.3209 1.0831 -228.7782 -158.1142 -163.1839 13.8302 -24.1482 -1.1688 -45.4194 25.2446 20.1748 13.8302 -24.1482 -1.1688 -110.3982 -25.3744 22.7009 48.4944 -40.4774 68.0889 -29.5558 -3.0456 7.2902 -10.2459 -16003.7333 -2378.8240 -987.0447 390.5827 -901.1696 62.2727 -55.0238 -64.6408 -3.5956 -2557.8941 -1996.6500 -534.8250 9.4447 -12.8642 -21.0478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.23080319999974 AuxInfo=1/0/N:28,22,19,20,17,15,16,25,21,13,27,24,18,8,9,26,14,23,11,7,12,10,1,6,5,3,4,2/CRV:8.3,13.3,16.3,18.3,25.1,27.1/rA:59FOOO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s10;s2s7;s7;s3s10s13;s8;s12s15;s9;s11;s7;s17s18;s11;s11;s4s12;s21;s18;s5s24s25;s6s23;s24;s8;s9;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s2;s25;s3;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278577 0.0950352 0.0873995 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= 318 319 321 322 323 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= 26565 NPrTT= 134067 LenC2= 22672 LenP2D= 69935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.90D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 322 324 324 324 325 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1330.53074566803 -1330.75112637397 -0.220380705939 -1330.98898728110 -0.237860907127 -1327.59702449054 3.391962790555 -1330.70912192193 -3.112097431389 -1331.11495712276 -0.405835200821 -1331.14880252021 -0.033845397451 -1331.15738393546 -0.008581415254 -1331.15794356508 -0.000559629618 -1331.15795760117 -0.000014036088 -1331.15796375360 -0.000006152432 -1331.15835795744 -0.000394203847 -1331.15837454127 -0.000016583821 -1331.15837405014 0.000000491125 -1331.15837461768 -0.000000567544 -1331.15837463217 -0.000000014482 -1331.15837463315 -0.000000000988 -1331.15837463315 0.000000000004 -1331.15837463321 -0.000000000058 -1331.15837463317 0.000000000039 -1331.15837463 20 1.326531384973e+03 -9.116421657048e+03 3.456220068224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02616779e-01 -2.72148841e-01 1.26260303e-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 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002027676 -0.004559067 0.065027079 0.022550290 0.017092163 0.030939531 -0.012106725 0.001882904 -0.031137530 -0.038169110 -0.013292413 -0.014472884 0.056428659 0.001988923 0.011238293 -0.026741864 0.023830576 -0.009604344 0.011731213 0.007429413 0.002710074 0.006851839 -0.002070310 -0.001441429 -0.006348708 0.000781587 -0.000488755 -0.001002587 -0.006638325 -0.056148224 0.004123607 0.006717093 -0.000639485 -0.004135585 -0.013809325 -0.024246990 0.001963643 -0.003813365 -0.000773774 -0.006773855 -0.003934420 0.020926682 0.004469415 -0.007716198 -0.000761316 0.002244685 -0.008746853 -0.010182455 0.003688679 -0.002155200 -0.005871695 -0.024861062 -0.009770582 0.005367472 -0.002746482 -0.007390655 0.001780766 0.000042168 -0.003160237 -0.001421439 -0.002633784 -0.004398429 -0.001541882 0.002858123 -0.002593114 -0.004919062 0.022761890 0.009049206 -0.005207380 -0.006975117 0.004044436 0.007002177 0.012856438 0.019610043 -0.001687179 -0.037590454 -0.016559391 -0.007983103 0.006635777 -0.000681419 0.009834479 0.007019743 0.003721033 -0.000593074 -0.001753049 0.005479576 0.005386721 -0.001257702 0.007822786 -0.006019604 -0.000624303 -0.002345293 0.005379236 0.000448766 0.007334863 -0.002895352 0.005895219 0.001363924 0.011132214 0.003042135 -0.005667109 0.001253365 0.001029463 -0.001836729 -0.006641394 -0.007333622 0.004064119 0.000281366 -0.004465240 -0.000022035 0.005567280 0.002117601 -0.002327149 -0.005237317 -0.005604112 -0.003049956 0.003005909 -0.002053594 0.005907931 -0.000253034 0.007152486 0.002874822 0.000522892 -0.005484473 -0.005532910 -0.000197186 0.005171054 -0.003639382 0.001143057 -0.000208017 0.001897975 0.006805135 -0.000558087 -0.001028243 0.005043179 -0.003293220 0.006885206 -0.004430023 -0.003757046 0.004964188 -0.002411478 0.005791284 -0.001258499 0.002334995 -0.005480721 -0.003817344 -0.001599402 0.001287651 -0.000193160 -0.008419995 -0.009693961 -0.008265367 0.010279788 0.004812100 -0.005767381 0.001273708 0.010279980 0.009135991 -0.007590935 0.001379507 0.003972501 -0.006574358 0.015759496 -0.002669622 0.002169561 -0.001237422 -0.000431247 0.005885602 0.005035043 -0.000659922 -0.000143534 -0.003569282 0.005971126 -0.001960190 -0.010996443 -0.004021738 0.011205241 0.065027079 0.012011702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.20391613004 -1331.20393926324 -0.000023133203 -1331.20393796737 0.000001295874 -1331.20393954388 -0.000001576510 -1331.20393970079 -0.000000156911 -1331.20393971037 -0.000000009576 -1331.20393971223 -0.000000001861 -1331.20393971255 -0.000000000320 -1331.20393971266 -0.000000000116 -1331.20393971 9 1.324705054979e+03 -9.043763150022e+03 3.420988243959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.581953 22.587430 22.592451 22.614053 22.622325 22.635568 22.646420 22.658562 22.662651 22.687225 22.698119 22.711533 22.721068 22.735978 22.746989 22.769705 22.771580 41.494718 41.518301 41.538860 41.563080 41.568604 53.072906 37.167653 29.116806 29.117173 29.117773 29.118693 29.117170 15.953501 15.958598 15.958373 15.955998 15.958267 15.956956 15.956958 15.954882 15.958278 15.955666 15.956697 15.956529 15.956179 15.956029 15.956870 15.955745 15.957150 15.955175 15.952218 15.955046 15.956722 15.955053 3.628438 2.526809 2.516663 2.528603 2.611962 2.635939 1.469973 1.409023 1.455598 1.531674 1.456290 1.492210 1.626418 1.584366 1.547964 1.548563 1.435555 1.478519 1.438159 1.461224 1.430237 1.466403 1.550273 1.516067 1.663001 1.618379 1.585549 1.441320 1.456375 1.257519 1.149407 1.200389 1.141808 1.511561 1.351709 1.540748 1.405809 1.274883 1.360339 1.251711 1.339500 1.295754 1.516526 1.403977 1.634700 1.457005 1.358796 1.354628 1.511949 1.418799 1.312275 1.353238 1.614563 1.458526 1.472085 1.504561 1.480595 1.503716 1.530721 1.848468 1.546028 1.437754 2.196001 1.587460 2.077651 1.617524 1.472996 2.241618 1.553829 1.761778 1.664041 1.802928 2.132087 2.158564 1.566516 2.236896 2.260340 2.318536 2.071226 1.808614 2.214025 1.580404 1.565508 1.703979 1.707940 1.283470 1.332122 1.163515 1.277749 1.448067 1.422532 1.288398 1.284156 1.276982 1.313347 1.478672 1.238818 1.476824 1.340619 1.411848 1.276445 1.462594 1.497518 1.478931 1.196273 1.620559 1.521887 1.442800 1.446487 1.353527 1.566739 1.301527 1.429767 1.559800 1.431511 1.345315 1.166224 1.450969 1.434373 1.318373 1.502014 1.378467 1.404156 1.611560 1.610250 1.469020 1.744789 1.457723 1.488304 1.510591 1.664058 1.548234 1.716550 1.655845 1.726649 1.732342 1.625649 1.610986 1.895971 1.478553 1.794645 1.749431 1.637917 1.642394 1.510297 1.638976 1.854570 1.750299 1.644958 1.856615 1.874494 2.159921 1.975539 2.109690 1.643347 2.458657 2.054468 1.941021 2.142636 1.955528 2.199717 1.912828 2.404537 2.070530 2.174096 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3.273407 3.330160 3.521867 3.708941 4.469945 5.136195 5.181736 4.806785 5.153218 6.512210 57.418367 57.418355 57.417614 57.405953 57.404992 57.395785 57.407450 57.405570 57.399572 57.397857 57.404519 57.400979 57.397046 57.394970 57.396781 57.382700 57.390672 57.392300 57.397448 57.391483 57.406357 57.402722 105.850929 105.846771 105.841705 105.844073 105.842587 135.429837 1.324705054979D+03 PT25147.500S 2017-07-27T19:47:26.000+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 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13089 0.86135 1.01605 0.92442 1.41684 1.41319 1.12158 0.48629 0.48597 0.32581 1.13225 0.85946 0.93844 0.92084 1.16534 1.30783 0.99988 0.37267 0.48177 0.25630 1.13225 0.85950 0.93880 0.91513 1.19095 1.21699 1.06842 0.37920 0.40173 0.30595 1.13250 0.85914 0.97770 0.85250 1.13700 1.29376 0.95251 0.25510 0.38550 0.30178 1.13247 0.85920 0.97339 0.84986 1.08543 1.33251 0.97529 0.21310 0.44150 0.34555 1.13228 0.85951 0.94583 0.89141 1.06615 1.26435 1.13733 0.30175 0.47715 0.33118 1.17435 0.81381 0.71922 0.54854 0.84203 0.87856 0.86202 -0.03719 -0.00358 -0.13331 1.17427 0.81387 0.71668 0.60551 0.86548 0.85160 0.92633 0.01269 0.06209 0.13703 1.17424 0.81384 0.71660 0.60993 0.87412 0.85192 0.92404 0.08056 0.02603 0.15641 1.17451 0.81358 0.74829 0.55480 0.91910 0.92553 0.63647 -0.06061 -0.03543 0.00183 1.17430 0.81367 0.70936 0.68058 0.85820 0.87201 0.87013 -0.00638 -0.03266 -0.06976 1.17436 0.81367 0.73891 0.54052 0.92214 0.90998 0.72530 0.06721 0.03830 -0.06546 1.17422 0.81400 0.71750 0.68992 0.85398 0.89888 0.93804 0.06973 0.14039 0.27000 1.17435 0.81383 0.73010 0.69215 0.92113 0.91243 0.74299 0.19227 0.20774 -0.01003 1.17423 0.81414 0.72053 0.63085 0.85503 0.90553 0.92336 0.09434 0.18109 0.27951 1.17424 0.81411 0.72096 0.61818 0.89965 0.84973 0.93498 0.14976 0.08696 0.28749 1.17421 0.81411 0.71914 0.64810 0.88909 0.89093 0.91012 0.08358 0.18408 0.18053 1.17448 0.81377 0.76309 0.35165 0.93715 0.87514 0.73624 -0.16663 -0.20234 0.07617 1.17417 0.81419 0.71896 0.74358 0.94098 0.92756 0.86720 0.24562 0.22503 0.16181 1.17419 0.81411 0.72109 0.67845 0.89423 0.89408 0.91815 0.18002 0.14974 0.19750 1.17426 0.81405 0.71916 0.67699 0.87051 0.87646 0.92767 0.09269 0.13754 0.27457 1.17420 0.81416 0.72191 0.73140 0.93932 0.93352 0.85486 0.23533 0.25539 0.14423 1.17457 0.81353 0.79367 0.35995 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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 F O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.182389 -0.434767 -0.408934 -0.147505 -0.208303 -0.406945 0.335554 -0.165531 -0.227683 0.321917 0.130547 0.135076 -0.566657 -0.376948 -0.578598 -0.536054 -0.493881 0.641291 -0.819106 -0.621571 -0.563893 -0.804318 0.002239 -0.185830 -0.639508 0.145138 -0.410477 -0.745318 0.295866 0.254420 0.279445 0.230410 0.256129 0.218457 0.248979 0.269017 0.214694 0.213485 0.229821 0.216177 0.271455 0.238762 0.233310 0.248775 0.251259 0.199393 0.208095 0.239651 0.248897 0.254106 0.344959 0.270077 0.352423 0.245010 0.253382 0.222408 0.254607 0.209928 0.339059 0.00000 -18.74327 -10.00525 -9.99539 -9.98372 -9.97808 -9.97351 -9.95644 -9.94619 -9.94027 -9.93219 -9.92195 -9.91700 -9.91545 -9.91393 -9.91306 -9.91230 -9.90831 -9.90757 -9.90632 -9.90511 -9.90301 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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 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13099 0.86131 1.02010 0.93156 1.40890 1.40525 1.09489 0.50032 0.49960 0.37946 1.13234 0.85940 0.94125 0.93836 1.23643 1.23425 0.96715 0.45172 0.44287 0.25707 1.13235 0.85943 0.94338 0.92932 1.16599 1.21873 1.05083 0.37851 0.42501 0.33556 1.13255 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0.20876 0.51244 0.18748 0.51486 0.22712 0.50639 0.20740 0.51211 0.27196 0.51764 0.22553 0.51670 0.27316 0.51573 0.23892 0.50911 0.21452 0.51367 0.27502 0.51706 0.26959 0.51605 0.25985 0.51143 0.26028 0.51008 0.22392 0.51338 0.25605 0.51187 0.25785 0.50487 0.24353 0.51025 0.24234 0.51774 0.29466 0.51138 0.26492 0.51208 0.25304 0.51420 0.24389 0.51162 0.25727 0.48665 0.17346 0.51036 0.23429 0.48941 0.16346 0.50851 0.24085 0.50560 0.26327 0.50975 0.27350 0.50666 0.23525 0.51127 0.28297 0.47059 0.16294 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 F O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232385 -0.460852 -0.439119 -0.231428 -0.235671 -0.446330 0.309113 -0.150101 -0.215949 0.319101 0.106537 0.150851 -0.541075 -0.324106 -0.551564 -0.535157 -0.495612 0.633750 -0.803456 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0.000016390 0.000053420 -0.000040947 0.000069943 0.000014998 0.000013635 0.000006840 -0.000018792 0.000003098 0.000004422 0.000015310 0.000008933 -0.000004659 0.000004208 -0.000008548 0.000009141 0.000011302 -0.000013137 0.000012430 0.000008102 -0.000005011 0.000018546 -0.000016092 -0.000000641 -0.000020046 0.000003410 0.000031625 -0.000015345 -0.000000004 -0.000015343 -0.000014707 0.000022926 0.000009795 0.000004148 -0.000003840 0.000001650 0.000001032 0.000001288 0.000008098 -0.000005498 0.000008625 0.000019627 0.000011294 0.000002290 0.000025329 0.000008980 0.000010630 0.000019267 0.000010259 0.000005009 0.000005590 -0.000017270 0.000002726 -0.000006270 -0.000004875 -0.000006461 -0.000009354 0.000011097 -0.000009531 -0.000002123 0.000001258 -0.000002045 0.000016186 0.000003403 0.000007001 0.000021316 0.000009448 -0.000000550 0.000016139 0.000003710 -0.000000572 -0.000002364 -0.000014092 -0.000010535 -0.000019920 -0.000013089 0.000006518 -0.000013003 -0.000002213 0.000008884 0.000009907 -0.000001654 -0.000025333 -0.000001211 -0.000020344 0.000002815 -0.000028670 -0.000020340 -0.000003681 -0.000002779 0.000010522 -0.000007427 -0.000006347 0.000008782 -0.000005389 0.000004539 0.000014470 0.000003147 -0.000022261 0.000008714 363.23080319999974 AuxInfo=1/0/N:28,22,19,20,17,15,16,25,21,13,27,24,18,8,9,26,14,23,11,7,12,10,1,6,5,3,4,2/CRV:8.3,13.3,16.3,18.3,25.1,27.1/rA:59FOOO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s10;s2s7;s7;s3s10s13;s8;s12s15;s9;s11;s7;s17s18;s11;s11;s4s12;s21;s18;s5s24s25;s6s23;s24;s8;s9;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s2;s25;s3;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000101674 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H31FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.23080319999974 0 1 AuxInfo=1/0/N:28,22,19,20,17,15,16,25,21,13,27,24,18,8,9,26,14,23,11,7,12,10,1,6,5,3,4,2/CRV:8.3,13.3,16.3,18.3,25.1,27.1/rA:59FOOO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s10;s2s7;s7;s3s10s13;s8;s12s15;s9;s11;s7;s17s18;s11;s11;s4s12;s21;s18;s5s24s25;s6s23;s24;s8;s9;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s2;s25;s3;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-374.inp" -scrdir="/scratch/" chk=000101674-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 000101674 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 19 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000032 0.007961 0.002032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.321365e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2966.8658634368 342 796 342 106 106 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 C22H31FO5 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 0 363.23080319999974 AuxInfo=1/0/N:28,22,19,20,17,15,16,25,21,13,27,24,18,8,9,26,14,23,11,7,12,10,1,6,5,3,4,2/CRV:8.3,13.3,16.3,18.3,25.1,27.1/rA:59FOOO1O1OCCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s10;s2s7;s7;s3s10s13;s8;s12s15;s9;s11;s7;s17s18;s11;s11;s4s12;s21;s18;s5s24s25;s6s23;s24;s8;s9;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s2;s25;s3;s27;s27;s28;s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278577 0.0950352 0.0873995 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= 26565 NPrTT= 134067 LenC2= 22672 LenP2D= 69935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.90D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 322 324 324 324 325 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1330.60402967997 -1330.66345069538 -0.059421015412 -1328.05429951300 2.609151182379 -1331.00000559772 -2.945706084714 -1330.90565582424 0.094349773473 -1331.07266270751 -0.167006883266 -1331.17616963627 -0.103506928759 -1331.20275099713 -0.026581360861 -1331.20300822180 -0.000257224671 -1331.20347478952 -0.000466567721 -1331.20348549180 -0.000010702277 -1331.20383811168 -0.000352619880 -1331.20304741049 0.000790701186 -1331.20389970193 -0.000852291433 -1331.20394779187 -0.000048089943 -1331.20394905625 -0.000001264378 -1331.20395002130 -0.000000965056 -1331.20395010633 -0.000000085025 -1331.20395011226 -0.000000005932 -1331.20395011271 -0.000000000450 -1331.20395011275 -0.000000000043 -1331.20395011270 0.000000000055 -1331.20395011 22 1.324704991915e+03 -9.043763019604e+03 3.420988214139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 939524096 MDV= 939283807 LenX= 939283807 LenY= 939166402 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= 939523160 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= 740000000 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= 2.50D-14 1.00D-09 XBig12= 4.43D+02 1.32D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.38D+02 4.07D+00. 177 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 3.45D-01 3.57D-02. 177 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 1.70D-04 1.37D-03. 100 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.33D-08 7.62D-06. 7 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.11D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.96D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 816 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.859 -8.092 228.595 -11.650 -0.124 191.501 505.783 -22.652 379.855 -46.303 2.873 380.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17233.700S 2017-07-27T20:59:58.000+02:00 -24.24990 -18.78545 -18.78472 -18.78255 -18.75543 -18.74327 -10.00525 -9.99539 -9.98372 -9.97808 -9.97351 -9.95644 -9.94619 -9.94027 -9.93219 -9.92195 -9.91700 -9.91545 -9.91393 -9.91306 -9.91230 -9.90831 -9.90757 -9.90633 -9.90511 -9.90301 -9.88562 -9.88355 -1.06596 -0.98498 -0.95379 -0.94971 -0.93572 -0.92395 -0.80530 -0.79013 -0.74560 -0.73231 -0.71324 -0.70617 -0.68722 -0.67045 -0.66340 -0.63807 -0.63075 -0.62012 -0.61252 -0.57572 -0.56410 -0.55992 -0.54648 -0.53205 -0.50713 -0.49712 -0.49132 -0.48208 -0.47113 -0.46279 -0.46078 -0.44230 -0.44016 -0.43466 -0.42891 -0.42719 -0.42000 -0.41560 -0.40374 -0.39842 -0.39447 -0.38559 -0.38344 -0.37881 -0.37432 -0.36918 -0.36377 -0.36055 -0.35769 -0.35438 -0.34909 -0.34662 -0.34378 -0.33996 -0.33717 -0.32836 -0.32626 -0.32420 -0.32341 -0.31936 -0.31792 -0.31010 -0.30569 -0.30228 -0.29848 -0.29230 -0.28993 -0.28489 -0.28109 -0.27654 -0.27085 -0.26764 -0.26285 -0.23819 -0.22993 -0.22374 -0.21638 -0.19132 -0.09146 -0.09056 -0.00899 0.00945 0.01980 0.02367 0.05136 0.05697 0.06548 0.07028 0.07757 0.07976 0.08709 0.08878 0.09278 0.09665 0.10034 0.10668 0.11247 0.11641 0.12115 0.12278 0.12439 0.13089 0.13149 0.13371 0.13759 0.14171 0.14286 0.14681 0.14841 0.15415 0.15609 0.16045 0.16389 0.16883 0.17064 0.17666 0.17879 0.17880 0.18251 0.18545 0.18764 0.18907 0.19600 0.19994 0.20387 0.20700 0.21001 0.21386 0.22275 0.22699 0.23147 0.23445 0.24075 0.24575 0.24914 0.25100 0.25398 0.26412 0.27081 0.27629 0.27928 0.28565 0.28612 0.29509 0.30050 0.30636 0.31462 0.31782 0.31980 0.32492 0.32821 0.33323 0.34074 0.34684 0.35086 0.35481 0.35891 0.36649 0.37390 0.38068 0.38424 0.38815 0.39523 0.39770 0.40155 0.40525 0.40870 0.41546 0.42417 0.43009 0.43844 0.44010 0.45125 0.45963 0.46272 0.47173 0.47313 0.47824 0.48030 0.48618 0.49742 0.50711 0.51009 0.52401 0.52739 0.53798 0.54126 0.54546 0.55484 0.55627 0.56144 0.57543 0.58504 0.59488 0.59772 0.60729 0.61732 0.63254 0.63621 0.64463 0.66130 0.66402 0.66996 0.68359 0.69916 0.70742 0.73322 0.73843 0.74642 0.76882 0.77749 0.78474 0.80404 0.81362 0.82825 0.84147 0.84919 0.85067 0.85705 0.86370 0.87862 0.89538 0.90130 0.90743 0.91518 0.92766 0.93200 0.93810 0.94524 0.95189 0.96761 0.96976 0.98134 0.99407 0.99686 1.00272 1.00725 1.02145 1.03012 1.03511 1.04187 1.05794 1.07442 1.07943 1.08648 1.09200 1.10328 1.10859 1.12400 1.12826 1.13130 1.13951 1.15114 1.15737 1.16952 1.17906 1.20039 1.20824 1.21802 1.22701 1.23559 1.24196 1.24588 1.25544 1.26791 1.28638 1.29590 1.30828 1.32415 1.34060 1.34538 1.36513 1.40713 1.42222 1.45733 1.47886 1.51648 1.53419 1.58788 1.64544 1.65304 1.71358 1.71534 1.79861 1.81366 2.09204 22.36808 22.43681 22.51190 22.54362 22.57265 22.58195 22.58743 22.59245 22.61405 22.62232 22.63557 22.64642 22.65856 22.66265 22.68722 22.69812 22.71153 22.72107 22.73598 22.74699 22.76970 22.77158 41.49472 41.51830 41.53886 41.56308 41.56860 53.07291 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 F O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232377 -0.460843 -0.439115 -0.231430 -0.235671 -0.446337 0.309058 -0.149977 -0.215934 0.319051 0.106499 0.150823 -0.541041 -0.324106 -0.551578 -0.535137 -0.495679 0.633765 -0.803435 -0.606400 -0.528158 -0.787688 0.037129 -0.179705 -0.609494 0.165308 -0.355585 -0.734173 0.300062 0.258017 0.286197 0.215916 0.256843 0.210136 0.245351 0.276375 0.211305 0.213363 0.224114 0.228295 0.265999 0.230571 0.230279 0.251598 0.247411 0.187608 0.223696 0.234889 0.241916 0.231111 0.339892 0.255357 0.347133 0.250627 0.231115 0.216746 0.258089 0.205751 0.366471 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 F O 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 -0.232377 -0.120952 -0.091982 -0.231430 -0.235671 -0.079866 0.309058 0.150085 0.042084 0.319051 0.106499 0.150823 -0.038927 -0.067263 -0.096091 -0.047457 -0.058202 0.633765 -0.078570 -0.124523 -0.093139 -0.087187 0.037129 0.051406 -0.354137 0.165308 0.126157 -0.053588 0.00000 -4.69212154e-01 1.03428971e+00 4.17195827e-01 3.19859471e+02 -8.09178459e+00 2.28594967e+02 -1.16495114e+01 -1.23765599e-01 1.91501053e+02 -12.8449 -10.7300 -0.0007 0.0002 0.0004 4.3129 26.9434 41.4720 46.8284 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 26.5152 41.2688 46.6835 51.5154 81.6099 88.3049 111.8381 121.3573 133.6725 140.4088 150.7212 167.1182 182.7599 191.2236 205.7837 213.5264 224.7864 228.8147 238.1689 242.1111 250.5809 259.6973 266.6450 275.1191 281.7728 292.6769 302.0567 327.3910 329.5345 335.6894 342.9347 360.5513 381.0101 386.8139 389.5986 390.0091 400.4247 418.7001 447.8191 460.9976 469.1170 479.7368 515.7520 534.5233 543.4150 548.8556 585.8012 597.8182 620.2831 632.4641 664.8460 682.8854 711.4121 737.0367 742.1655 756.1526 789.8088 795.9458 799.3530 844.4214 847.6888 859.9852 873.9819 897.7415 901.0120 911.9775 924.5710 931.1982 935.8053 944.5077 962.7730 970.0543 987.3963 998.1590 1001.7280 1010.4856 1013.4190 1025.1702 1026.3238 1053.9239 1061.2366 1076.6087 1090.6494 1099.4038 1105.0417 1118.5235 1127.1111 1131.4042 1147.1102 1153.3344 1167.1012 1169.1577 1177.1023 1187.5817 1196.4055 1198.9323 1208.0012 1208.7523 1217.3630 1223.1096 1233.6228 1240.2688 1246.5313 1259.7992 1273.8088 1277.0414 1287.0995 1297.8674 1303.3925 1306.3655 1308.6763 1319.7033 1326.1210 1339.5559 1341.5366 1347.5858 1351.8138 1361.4171 1362.6229 1381.0675 1385.1987 1386.5709 1392.7744 1410.0946 1431.5241 1439.2693 1451.1599 1456.9897 1461.1855 1463.2292 1468.8544 1474.4932 1480.6892 1485.6745 1488.6683 1491.2444 1498.6997 1572.9247 1593.0532 1630.7074 2946.2020 2955.1827 2976.3705 2981.9882 2984.8219 2986.2669 2992.8515 2995.4684 2997.9245 3002.2125 3003.9523 3004.2907 3008.9769 3010.8669 3012.1625 3030.7840 3040.3335 3052.9086 3059.9632 3072.8385 3075.7232 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