Gaussian 09 GINC-KIMIK2070 CBGUSER 000101819 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:19,18,22,14,12,20,10,13,16,11,15,17,8,21,3,5,4,7,6,9,2,1/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6;s5;s6s10;s3;s4;s8s12;s9s13;s7;s8;s6;s7;s16;s2s17s20;s9;s3;s5;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32206.inp" -scrdir="/scratch/" chk=000101819.chk nprocshared=4 mem=3GB #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 000101819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 9 55 21 56 4 5 12 23 6 13 25 7 10 24 9 11 18 8 16 19 14 17 26 15 22 11 27 28 29 30 14 31 32 15 33 34 35 36 37 38 20 39 40 21 41 42 43 44 45 46 47 48 21 49 50 51 52 53 54 1.4261 0.9725 1.4238 0.9723 1.535 1.5634 1.536 1.0946 1.5443 1.5252 1.1007 1.5742 1.5512 1.1019 1.5603 1.5381 1.5572 1.563 1.5556 1.5505 1.5323 1.5337 1.1015 1.5528 1.5339 1.5402 1.0939 1.0958 1.0964 1.0964 1.5268 1.0962 1.0977 1.5398 1.0949 1.0958 1.097 1.0959 1.0965 1.0961 1.5302 1.0981 1.0962 1.5272 1.098 1.0967 1.0927 1.0947 1.0964 1.095 1.0935 1.0926 1.5259 1.0968 1.0973 1.0967 1.0932 1.0957 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 4 4 4 5 5 12 3 3 3 6 6 13 3 3 3 7 7 10 4 4 4 9 9 11 5 5 5 8 8 16 7 7 7 14 14 17 1 1 1 6 6 15 5 5 5 11 11 27 6 6 6 10 10 29 3 3 3 14 14 31 4 4 4 15 15 33 8 8 8 12 12 35 9 9 9 13 13 37 7 7 7 20 20 39 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 16 16 16 21 21 49 2 2 2 17 17 20 9 9 9 52 52 53 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 55 56 5 12 23 12 23 23 6 13 25 13 25 25 7 10 24 10 24 24 9 11 18 11 18 18 8 16 19 16 19 19 14 17 26 17 26 26 6 15 22 15 22 22 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 51 20 51 51 52 53 54 53 54 54 107.9403 107.5361 108.7803 111.4125 108.7443 111.2464 109.6768 106.931 113.0861 118.4988 106.1574 103.5144 108.8836 106.2861 111.9313 111.9979 106.2569 114.4282 106.258 105.2124 100.6137 107.7857 113.449 116.9729 109.3481 108.64 107.3655 110.6506 110.79 107.6548 112.0146 108.3324 112.4638 112.8792 107.2588 111.4171 106.3088 105.9802 111.0417 109.8647 106.6502 103.1864 115.3878 110.6924 113.1583 110.6587 109.8058 109.2737 107.4599 106.2017 111.9172 110.6616 110.5343 107.3775 109.6701 106.4881 112.4709 110.1103 109.713 108.7416 108.9943 106.6311 104.6046 111.8882 111.4656 111.161 110.2882 107.4756 111.0333 109.8113 110.8669 108.625 110.0103 106.3608 106.9673 111.7072 111.5069 109.9589 110.1656 106.5656 113.5559 109.3926 110.6368 108.4148 108.0724 106.5035 111.0619 110.0691 111.424 108.7047 110.4402 104.9362 113.1318 112.4461 110.513 106.6765 106.5924 107.1082 111.2222 112.406 112.7585 106.3202 107.289 106.4489 112.4348 110.5052 109.4489 109.9253 109.3295 104.919 108.6195 109.6496 107.5582 112.2132 109.1381 109.5458 112.9675 110.909 110.4368 108.784 107.7258 105.7091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D210 D211 D212 D213 55 55 55 56 56 56 5 5 5 12 12 12 23 23 23 4 4 4 12 12 12 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 13 13 13 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 10 10 10 24 24 24 3 3 3 7 7 7 24 24 24 4 4 4 11 11 11 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 11 11 11 5 5 5 16 16 16 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 8 8 8 16 16 16 7 7 7 17 17 17 26 26 26 7 7 7 14 14 14 26 26 26 1 1 1 6 6 6 22 22 22 1 1 1 6 6 6 15 15 15 5 5 5 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 16 16 16 49 49 49 50 50 50 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 9 9 9 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 15 22 17 20 51 6 13 25 6 13 25 6 13 25 7 10 24 7 10 24 7 10 24 14 31 32 14 31 32 14 31 32 9 11 18 9 11 18 9 11 18 15 33 34 15 33 34 15 33 34 8 16 19 8 16 19 8 16 19 11 27 28 11 27 28 11 27 28 1 15 22 1 15 22 1 15 22 10 29 30 10 29 30 10 29 30 43 44 45 43 44 45 43 44 45 14 17 26 14 17 26 14 17 26 20 39 40 20 39 40 20 39 40 46 47 48 46 47 48 46 47 48 12 35 36 12 35 36 12 35 36 21 41 42 21 41 42 21 41 42 13 37 38 13 37 38 13 37 38 52 53 54 52 53 54 52 53 54 6 29 30 6 29 30 6 29 30 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 21 49 50 21 49 50 21 49 50 2 20 51 2 20 51 2 20 51 2 17 51 2 17 51 2 17 51 171.264 57.7564 -62.2569 -179.3889 57.6614 -61.3894 59.2909 -179.3445 -60.0354 -177.7197 -56.3551 62.954 -60.1127 61.2519 -179.4391 177.9407 -52.0077 62.36 54.8517 -175.0968 -60.7291 -63.2391 66.8125 -178.8198 -174.6947 63.8574 -53.205 -53.1276 -174.5754 68.3621 66.6079 -54.84 -171.9024 175.4576 -61.5356 58.7973 45.9712 168.9781 -70.6891 -66.7991 56.2078 176.5406 -160.4191 79.136 -41.2437 -34.3065 -154.7514 84.8689 80.3386 -40.1063 -160.486 -56.0488 -173.271 66.5551 175.1679 57.9457 -62.2282 59.5313 -57.691 -177.8649 50.405 -72.6168 170.4642 179.1548 56.133 -60.7859 -64.6029 172.3753 55.4564 -157.1065 -39.4564 81.4012 86.5293 -155.8206 -34.963 -37.4437 80.2063 -158.9361 56.5723 -63.1495 179.1302 168.9246 49.2028 -68.5175 -66.7431 173.5351 55.8148 -58.0732 62.865 -177.5046 -169.4865 -48.5482 71.0821 61.7746 -177.2872 -57.6568 57.9759 -174.9132 -58.5534 177.1395 -55.7496 60.6102 -63.8664 63.2446 179.6043 170.8204 49.5684 -67.4566 53.7762 -67.4758 175.4992 -67.5467 171.2013 54.1763 65.8577 -175.0534 -54.7152 -174.2832 -55.1943 65.1439 -55.6895 63.3994 -176.2624 -58.0558 -178.2029 64.5552 174.0576 53.9106 -63.3313 59.0404 -61.1066 -178.3485 56.9269 177.3617 -66.6541 -175.4104 -54.9756 61.0085 -60.1903 60.2445 176.2286 137.685 17.3151 -101.8094 19.2114 -101.1585 139.7171 -104.7903 134.8399 15.7154 -179.7131 -57.2815 59.5692 -55.8817 66.5499 -176.5994 60.8089 -176.7596 -59.9088 -53.1584 68.4722 -176.207 70.6264 -167.743 -52.4222 -174.5487 -52.9181 62.4027 54.5391 175.3883 -68.5662 176.7644 -62.3864 53.6591 -67.3595 53.4897 169.5352 9.0396 130.52 -112.318 129.9677 -108.5518 8.6102 -110.9273 10.5531 127.7152 -53.4297 69.804 -175.1363 68.3682 -168.3981 -53.3384 -176.5706 -53.3369 61.7229 -174.9506 -53.56 68.0566 63.8104 -174.799 -53.1824 -50.8087 70.5819 -167.8015 172.8035 52.0055 -69.3776 49.2459 -71.5521 167.0648 -65.422 173.78 52.3969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99354 LenC2= 17985 LenP2D= 56968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.93D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00232 0.00282 0.00316 0.00398 0.00466 0.00495 0.00529 0.00567 0.00593 0.00642 0.00914 0.01373 0.01381 0.01384 0.01786 0.01806 0.02214 0.02356 0.02722 0.02928 0.03410 0.03494 0.03630 0.03769 0.03872 0.04040 0.04186 0.04254 0.04410 0.04539 0.04619 0.04679 0.04725 0.04758 0.04772 0.04798 0.04904 0.04923 0.05017 0.05068 0.05167 0.05251 0.05260 0.05277 0.05357 0.05392 0.05432 0.05462 0.05525 0.05570 0.05625 0.05639 0.05699 0.05743 0.05757 0.05998 0.06470 0.06562 0.06721 0.07028 0.07271 0.07390 0.07652 0.07947 0.08007 0.08058 0.08089 0.08143 0.08255 0.08265 0.08399 0.08443 0.08888 0.09177 0.09966 0.10472 0.11195 0.11373 0.11893 0.12540 0.12867 0.13731 0.13917 0.14409 0.15196 0.15646 0.15977 0.16000 0.16000 0.16000 0.16004 0.16018 0.16024 0.16064 0.16152 0.16372 0.16597 0.17191 0.17793 0.18368 0.19331 0.19540 0.21105 0.21254 0.21885 0.24850 0.25460 0.26191 0.26373 0.27108 0.27189 0.27584 0.27605 0.27634 0.28101 0.28219 0.28499 0.28732 0.28826 0.28949 0.28981 0.29089 0.29149 0.29518 0.29748 0.33453 0.33515 0.33632 0.33797 0.33908 0.33928 0.33952 0.34009 0.34023 0.34039 0.34050 0.34068 0.34080 0.34085 0.34094 0.34100 0.34118 0.34123 0.34130 0.34133 0.34149 0.34175 0.34210 0.34261 0.34281 0.34316 0.34380 0.34413 0.34508 0.34533 0.34740 0.34878 0.36966 0.42006 0.52862 0.53041 RFO step: Lambda=-6.72420442D-07. 1 2 3 0.00106629 0.00000167 0.00000000 0.00000164 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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 D210 D211 D212 D213 2.80732 1.87251 2.79307 1.87338 2.91644 2.96256 2.92539 2.09749 2.94977 2.93270 2.10527 2.98344 2.94150 2.11156 2.97424 2.92471 2.93863 2.97442 2.95246 2.93715 2.91892 2.92394 2.10893 2.97395 2.91728 2.93767 2.09097 2.09124 2.09490 2.09318 2.91773 2.09272 2.10131 2.96029 2.08690 2.09163 2.09466 2.09493 2.08820 2.09076 2.92746 2.10050 2.09029 2.89850 2.09191 2.09234 2.08437 2.08568 2.08288 2.08873 2.08522 2.08541 2.91227 2.09198 2.09799 2.10773 2.08773 2.08536 2.09416 1.88689 1.89579 1.89618 1.94604 1.89218 1.94152 1.90566 1.88132 1.97916 2.07556 1.84405 1.81885 1.86536 1.86950 1.96419 1.94842 1.84460 1.98708 1.84616 1.86116 1.75832 1.88758 1.96508 2.04451 1.88973 1.91565 1.87274 1.91699 1.93828 1.87225 1.95430 1.90784 1.95826 1.97080 1.84177 1.96294 1.85707 1.86209 1.88968 1.94996 1.87943 1.79880 1.99939 1.94670 1.97803 1.91678 1.91134 1.91046 1.88897 1.85398 1.94023 1.91538 1.93008 1.88959 1.91725 1.86953 1.96051 1.91528 1.89900 1.92374 1.90086 1.86158 1.82092 1.95474 1.92855 1.95718 1.93601 1.86780 1.93385 1.90942 1.92115 1.91923 1.92194 1.85671 1.86707 1.89513 1.93928 1.93825 1.94863 1.87553 1.97946 1.89486 1.92357 1.90387 1.89751 1.86080 1.93788 1.91694 1.94699 1.90378 1.89600 1.86018 1.95237 1.95637 1.90939 1.87973 1.89402 1.86910 1.93278 1.95196 1.95836 1.86952 1.87680 1.87007 1.94367 1.93223 1.90971 1.89282 1.91989 1.86381 1.86277 1.95261 1.91031 1.94325 1.90039 1.89378 1.95916 1.93182 1.91981 1.89516 1.86920 1.88621 -3.08887 1.22530 -0.91809 3.09130 0.96173 -1.13793 1.02765 -3.10872 -1.00968 -3.10973 -0.96292 1.13612 -1.04138 1.10544 -3.07871 3.09955 -0.92403 1.09273 0.95102 -3.07256 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0.00010 -0.00042 -0.00012 -0.00066 -0.00089 -0.00086 -0.00070 -0.00093 -0.00090 -0.00030 -0.00053 -0.00050 -0.00210 -0.00205 -0.00211 -0.00230 -0.00226 -0.00232 -0.00249 -0.00245 -0.00251 0.00021 0.00035 0.00024 0.00035 0.00049 0.00038 0.00028 0.00041 0.00031 0.00037 0.00026 0.00029 0.00012 0.00000 0.00004 0.00020 0.00009 0.00013 -0.00175 -0.00205 -0.00198 -0.00156 -0.00186 -0.00179 -0.00113 -0.00144 -0.00137 -0.00033 -0.00029 -0.00006 -0.00037 -0.00034 -0.00010 -0.00090 -0.00087 -0.00063 0.00053 0.00039 0.00036 0.00049 0.00036 0.00032 0.00065 0.00052 0.00048 -0.00026 -0.00041 -0.00027 -0.00011 -0.00026 -0.00011 -0.00014 -0.00029 -0.00014 0.00150 0.00163 0.00191 0.00188 0.00201 0.00229 0.00201 0.00214 0.00242 0.00134 0.00143 0.00149 0.00133 0.00142 0.00148 0.00128 0.00137 0.00143 0.00077 0.00074 0.00031 0.00106 0.00103 0.00060 0.00080 0.00077 0.00034 -0.00125 -0.00128 -0.00082 -0.00133 -0.00136 -0.00090 -0.00103 -0.00106 -0.00060 2.80597 1.87256 2.79231 1.87349 2.91640 2.96238 2.92537 2.09763 2.94953 2.93291 2.10536 2.98365 2.94173 2.11173 2.97453 2.92480 2.93875 2.97403 2.95278 2.93728 2.91896 2.92397 2.10912 2.97459 2.91767 2.93778 2.09097 2.09128 2.09500 2.09330 2.91792 2.09283 2.10142 2.96029 2.08693 2.09173 2.09475 2.09505 2.08830 2.09086 2.92733 2.10056 2.09036 2.89848 2.09203 2.09242 2.08447 2.08575 2.08297 2.08879 2.08526 2.08551 2.91247 2.09215 2.09819 2.10809 2.08769 2.08548 2.09430 1.88749 1.89607 1.89635 1.94589 1.89202 1.94139 1.90579 1.88146 1.97916 2.07540 1.84420 1.81871 1.86523 1.86979 1.96419 1.94865 1.84443 1.98714 1.84602 1.86113 1.75866 1.88773 1.96487 2.04457 1.88918 1.91584 1.87270 1.91718 1.93842 1.87223 1.95393 1.90792 1.95826 1.97101 1.84173 1.96243 1.85728 1.86227 1.88935 1.95044 1.88000 1.79877 1.99935 1.94605 1.97800 1.91681 1.91123 1.91038 1.88900 1.85413 1.94034 1.91535 1.93010 1.88932 1.91736 1.86958 1.96055 1.91545 1.89893 1.92360 1.90078 1.86165 1.82094 1.95507 1.92813 1.95713 1.93597 1.86795 1.93394 1.90930 1.92111 1.91914 1.92193 1.85688 1.86711 1.89511 1.93894 1.93849 1.94858 1.87565 1.97962 1.89464 1.92373 1.90409 1.89718 1.86081 1.93788 1.91668 1.94697 1.90383 1.89606 1.86036 1.95244 1.95632 1.90935 1.87986 1.89407 1.86893 1.93280 1.95166 1.95834 1.86970 1.87682 1.87020 1.94439 1.93204 1.90980 1.89262 1.91934 1.86391 1.86278 1.95252 1.91084 1.94336 1.90010 1.89353 1.95890 1.93210 1.91963 1.89517 1.86920 1.88635 -3.08295 1.23119 -0.91208 3.09028 0.96061 -1.13902 1.02745 -3.10926 -1.00982 -3.11007 -0.96360 1.13584 -1.04175 1.10472 -3.07902 3.09963 -0.92367 1.09307 0.95126 -3.07204 -1.05530 -1.12306 1.13682 -3.12962 -3.03932 1.09746 -0.93347 -0.91962 -3.06602 1.18623 1.16923 -0.97717 -3.00811 3.07037 -1.05832 1.06156 0.78815 2.94265 -1.22066 -1.18792 0.96657 3.08646 -2.77509 1.38715 -0.69356 -0.55107 -2.67201 1.53047 1.42174 -0.69920 -2.77991 -0.97840 -3.00813 1.16225 3.06490 1.03517 -1.07764 1.02720 -1.00253 -3.11533 0.91203 -1.23052 3.02295 -3.12336 1.01728 -1.01243 -1.09446 3.04617 1.01647 -2.77683 -0.70869 1.40855 1.46434 -2.75070 -0.63346 -0.71201 1.35613 -2.80981 0.97525 -1.11431 3.11007 2.94564 0.85608 -1.20273 -1.17465 3.01897 0.96016 -1.10842 1.00522 3.07550 -3.03681 -0.92317 1.14711 0.99538 3.10902 -1.10388 1.01643 -3.02687 -0.99898 3.07561 -0.96769 1.06020 -1.11458 1.12531 -3.12999 2.98289 0.86348 -1.16860 0.95286 -1.16655 3.08456 -1.16925 2.99453 0.96245 1.19170 -3.00765 -0.90561 -2.99851 -0.91469 1.18736 -0.92653 1.15730 -3.02384 -1.02216 -3.14087 1.10794 3.01662 0.89792 -1.13646 0.98379 -1.13491 3.11390 1.00066 3.10764 -1.11697 -3.04481 -0.93783 1.12075 -1.01497 1.09201 -3.13260 2.40839 0.31497 -1.74407 0.38341 -1.71001 2.51414 -1.76962 2.42015 0.36111 -3.09022 -0.96954 1.11389 -0.98724 1.13345 -3.06631 1.04701 -3.11550 -1.03207 -0.94333 1.16165 -3.08551 1.20277 -2.97543 -0.93940 -3.06675 -0.96177 1.07426 0.95522 3.06813 -1.17440 3.09704 -1.07324 0.96742 -1.14955 0.96335 3.00401 0.09809 2.16345 -2.02658 2.21766 -2.00016 0.09299 -1.97812 0.08724 2.18039 -0.97095 1.13651 -3.09705 1.14316 -3.03257 -0.98295 -3.11734 -1.00988 1.03974 -3.09875 -0.96332 1.12349 1.06988 -3.07788 -0.99107 -0.95152 1.18392 -3.01246 3.03036 0.94759 -1.14312 0.89995 -1.18283 3.00965 -1.13226 3.06815 0.97744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000027 0.008306 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348895e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 9 55 21 56 4 5 12 23 6 13 25 7 10 24 9 11 18 8 16 19 14 17 26 15 22 11 27 28 29 30 14 31 32 15 33 34 35 36 37 38 20 39 40 21 41 42 43 44 45 46 47 48 21 49 50 51 52 53 54 1.4856 0.9909 1.478 0.9914 1.5433 1.5677 1.5481 1.1099 1.561 1.5519 1.1141 1.5788 1.5566 1.1174 1.5739 1.5477 1.5551 1.574 1.5624 1.5543 1.5446 1.5473 1.116 1.5737 1.5438 1.5545 1.1065 1.1066 1.1086 1.1077 1.544 1.1074 1.112 1.5665 1.1043 1.1068 1.1084 1.1086 1.105 1.1064 1.5491 1.1115 1.1061 1.5338 1.107 1.1072 1.103 1.1037 1.1022 1.1053 1.1035 1.1036 1.5411 1.107 1.1102 1.1154 1.1048 1.1035 1.1082 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 21 4 4 4 5 5 12 3 3 3 6 6 13 3 3 3 7 7 10 4 4 4 9 9 11 5 5 5 8 8 16 7 7 7 14 14 17 1 1 1 6 6 15 5 5 5 11 11 27 6 6 6 10 10 29 3 3 3 14 14 31 4 4 4 15 15 33 8 8 8 12 12 35 9 9 9 13 13 37 7 7 7 20 20 39 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 16 16 16 21 21 49 2 2 2 17 17 20 9 9 9 52 52 53 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 55 56 5 12 23 12 23 23 6 13 25 13 25 25 7 10 24 10 24 24 9 11 18 11 18 18 8 16 19 16 19 19 14 17 26 17 26 26 6 15 22 15 22 22 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 51 20 51 51 52 53 54 53 54 54 108.111 108.6208 108.6429 111.5001 108.414 111.2407 109.1863 107.7919 113.3973 118.9208 105.6565 104.2125 106.8775 107.1145 112.54 111.6364 105.6878 113.8512 105.777 106.6367 100.7444 108.1504 112.5905 117.1416 108.2735 109.7587 107.3003 109.8352 111.0551 107.2719 111.973 109.3109 112.1998 112.9184 105.5259 112.468 106.4023 106.6901 108.2708 111.7244 107.6833 103.0637 114.5569 111.5379 113.3328 109.8232 109.5115 109.4613 108.2298 106.2251 111.1667 109.743 110.5857 108.2657 109.8502 107.1162 112.3291 109.7372 108.8045 110.222 108.9115 106.6604 104.3308 111.9983 110.4978 112.1383 110.9252 107.0171 110.8013 109.4019 110.0739 109.9639 110.1188 106.3816 106.9751 108.5831 111.1123 111.0533 111.6481 107.4601 113.4148 108.5673 110.2126 109.0834 108.7194 106.6158 111.0321 109.8327 111.5541 109.0786 108.6327 106.5807 111.8624 112.0915 109.3999 107.7005 108.5193 107.0916 110.7402 111.8391 112.206 107.1156 107.5326 107.1472 111.3643 110.7086 109.4183 108.4507 110.0015 106.7886 106.729 111.8761 109.4529 111.3399 108.8845 108.5058 112.2514 110.6854 109.9969 108.5847 107.0971 108.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D209 D210 D211 D212 55 55 55 56 56 56 5 5 5 12 12 12 23 23 23 4 4 4 12 12 12 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 13 13 13 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 10 10 10 24 24 24 3 3 3 7 7 7 24 24 24 4 4 4 11 11 11 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 11 11 11 5 5 5 16 16 16 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 8 8 8 16 16 16 7 7 7 17 17 17 26 26 26 7 7 7 14 14 14 26 26 26 1 1 1 6 6 6 22 22 22 1 1 1 6 6 6 15 15 15 5 5 5 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 16 16 16 49 49 49 50 50 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 9 9 9 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 15 22 17 20 51 6 13 25 6 13 25 6 13 25 7 10 24 7 10 24 7 10 24 14 31 32 14 31 32 14 31 32 9 11 18 9 11 18 9 11 18 15 33 34 15 33 34 15 33 34 8 16 19 8 16 19 8 16 19 11 27 28 11 27 28 11 27 28 1 15 22 1 15 22 1 15 22 10 29 30 10 29 30 10 29 30 43 44 45 43 44 45 43 44 45 14 17 26 14 17 26 14 17 26 20 39 40 20 39 40 20 39 40 46 47 48 46 47 48 46 47 48 12 35 36 12 35 36 12 35 36 21 41 42 21 41 42 21 41 42 13 37 38 13 37 38 13 37 38 52 53 54 52 53 54 52 53 54 6 29 30 6 29 30 6 29 30 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 21 49 50 21 49 50 21 49 50 2 20 51 2 20 51 2 20 51 2 17 51 2 17 51 2 17 -176.9792 70.2043 -52.6029 177.1182 55.1028 -65.1986 58.8801 -178.1164 -57.8504 -178.1745 -55.171 65.095 -59.6666 63.3368 -176.3971 177.591 -52.943 62.6088 54.4895 -176.0445 -60.4927 -64.3505 65.1155 -179.3327 -174.1417 62.8771 -53.4784 -52.6935 -175.6746 67.9699 66.9788 -56.0023 -172.3578 175.9311 -60.6434 60.8045 45.1515 168.577 -69.9751 -68.0571 55.3684 176.8163 -158.9595 79.5272 -39.682 -31.5188 -153.032 87.7588 81.5202 -39.993 -159.2022 -56.0381 -172.3299 66.6348 175.6471 59.3553 -61.68 58.8901 -57.4017 -178.437 52.2884 -70.4763 173.2385 -178.9366 58.2988 -57.9865 -62.6806 174.5547 58.2695 -159.127 -40.6531 80.7042 83.8992 -157.6269 -36.2696 -40.8054 77.6685 -160.9742 55.8852 -63.8543 178.1882 168.7479 49.0084 -68.9491 -67.2971 172.9634 55.0059 -63.6254 57.4666 176.1006 -174.1146 -53.0226 65.6114 56.9027 177.9948 -63.3712 58.2361 -173.3982 -57.2257 176.207 -55.4273 60.7452 -63.8664 64.4992 -179.3283 170.9447 49.5247 -66.9064 54.635 -66.7849 176.784 -66.9761 171.604 55.1728 68.3997 -172.2083 -51.7663 -171.6703 -52.2783 68.1637 -52.9435 66.4485 -173.1096 -58.5777 -179.9783 63.4667 172.8197 51.4191 -65.1359 56.3513 -65.0494 178.3956 57.3125 178.04 -64.0145 -174.4614 -53.7339 64.2116 -58.1653 62.5622 -179.4924 138.0906 18.164 -99.8143 22.057 -97.8696 144.1521 -101.3268 138.7466 20.7683 -177.0376 -55.5335 63.8244 -56.5431 64.9611 -175.6811 60.0406 -178.4552 -59.0974 -54.0791 66.5355 -176.8069 68.8855 -170.4999 -53.8424 -175.7494 -55.1348 61.5227 54.7452 175.8143 -67.2729 177.4532 -61.4776 55.4352 -65.8565 55.2126 172.1254 5.5344 123.8632 -116.2241 126.9548 -114.7163 5.1964 -113.4533 4.8756 124.7883 -55.7084 65.0351 -177.5338 65.4219 -173.8346 -56.4035 -178.6837 -57.9403 59.4909 -177.5896 -55.2367 64.3535 61.2387 -176.4084 -56.8182 -54.5637 67.7891 -172.6207 173.6986 54.3661 -65.4488 51.6394 -67.6931 172.4921 -64.8149 175.8526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.2882 -0.1143 -2.0995 2.4659 -141.3552 -137.0992 -135.0248 -14.9517 -1.0890 1.9879 -3.5288 0.7272 2.8016 -14.9517 -1.0890 1.9879 -124.7938 1.5135 -4.4024 20.6403 -34.6671 -68.1936 10.1634 2.5605 -2.1913 0.8267 -8483.8972 -1537.8097 -806.9906 -509.6340 -149.1708 17.2442 -6.5215 -33.7124 0.6399 -1706.1560 -1551.8301 -382.7022 72.9763 -13.4057 -4.9648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,18,22,14,12,20,10,13,16,11,15,17,8,21,3,5,4,7,6,9,2,1/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6;s5;s6s10;s3;s4;s8s12;s9s13;s7;s8;s6;s7;s16;s2s17s20;s9;s3;s5;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7227572 0.1418119 0.1316696 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 20100 NPrTT= 99354 LenC2= 17943 LenP2D= 56743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.117201587184 -931.268858662963 -0.151657075779 -931.691537326842 -0.422678663879 -931.697764633790 -0.006227306948 -931.703167608995 -0.005402975205 -931.703324159262 -0.000156550267 -931.703344609673 -0.000020450411 -931.703635132147 -0.000290522474 -931.703643840883 -0.000008708736 -931.703643612020 0.000000228863 -931.703644042666 -0.000000430646 -931.703644047819 -0.000000005153 -931.703644048171 -0.000000000352 -931.703644048247 -0.000000000076 -931.703644048312 -0.000000000065 -931.703644048 15 9.278908933795e+02 -6.292301835526e+03 2.370682095556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270950 IEndB= 270950 NGot= 402653184 MDV= 402482107 LenX= 402482107 LenY= 402398722 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. -5.06811143e-01 -4.49664433e-02 -8.26024494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006357341 -0.025544994 0.024438731 0.024957136 0.016459925 0.015078571 0.000471836 -0.001486406 -0.007771434 0.006664823 0.000929936 0.008163683 0.000838219 -0.001257722 0.006266308 0.002490036 -0.010154927 0.001457999 -0.001488761 -0.002965516 0.002027479 0.003026900 0.002306371 0.005320892 0.004729911 0.011324377 -0.010256829 0.000794035 0.003357294 0.000975878 -0.001059096 -0.000933742 -0.000479550 -0.001107116 0.000084286 0.002918542 0.000676888 0.011402621 0.000144332 -0.000723036 -0.000459636 -0.002813697 -0.000041972 0.009995551 -0.002298626 -0.003005796 0.000484382 0.000139909 0.002543992 -0.000398138 -0.001646874 -0.002394151 0.001885995 -0.003060974 0.000529646 0.001195543 -0.001712558 -0.004721677 -0.002405559 0.000048071 -0.015685216 -0.000218889 0.003776322 0.004084191 -0.003721801 -0.003307723 -0.000932828 -0.001651792 0.009160329 0.001128463 0.002822591 -0.009275537 0.000712227 -0.004125369 -0.007615866 -0.003260707 -0.002474336 -0.008405593 0.001179534 -0.000673819 0.008129586 0.004927223 -0.004879167 -0.002900691 -0.002031754 0.001715302 -0.008061278 -0.003231248 -0.006366171 0.002415815 -0.005630996 0.005100746 0.002223404 -0.001171122 -0.000075961 -0.008785052 0.002295510 0.006231757 -0.001826341 0.003106995 0.002182665 0.006243405 0.005185343 0.005546046 -0.002230209 0.001448706 -0.000474317 0.007883090 -0.004267753 -0.003639464 0.005042865 -0.004226585 0.001290550 -0.005983495 -0.003572133 0.000931203 -0.008183960 -0.004085601 -0.005259317 0.002273517 0.001456945 0.005360549 -0.003796934 0.001791833 -0.003434564 0.006766137 0.008086998 0.000570277 0.000321093 -0.004477576 0.004415373 0.001533959 -0.004301190 -0.003204160 -0.001491909 -0.002994445 -0.006117737 0.000702680 0.006864852 0.000989110 0.000465304 -0.004615697 0.005112002 0.002736663 0.001950413 0.003325102 0.007051709 0.003389657 -0.006576408 -0.005871219 -0.008305281 0.000443513 -0.012376417 0.004595736 0.003244707 -0.004936931 0.003064391 -0.005748125 0.000324898 -0.006226794 0.005065479 -0.001231161 -0.015267050 0.002126189 -0.003078057 0.012190481 -0.011651409 -0.004632252 0.025544994 0.006168676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -931.716776600782 -931.716765132583 0.000011468198 -931.716766539872 -0.000001407289 -931.717013882964 -0.000247343091 -931.717020597094 -0.000006714130 -931.717020318469 0.000000278625 -931.717020695710 -0.000000377241 -931.717020697106 -0.000000001396 -931.717020697349 -0.000000000243 -931.717020697415 -0.000000000066 -931.717020697392 0.000000000023 -931.717020697 11 9.267222486015e+02 -6.257944012890e+03 2.354243293840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270950 IEndB= 270950 NGot= 402653184 MDV= 402482107 LenX= 402482107 LenY= 402398722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747679 -18.747314 -9.948907 -9.939323 -9.903203 -9.897580 -9.891390 -9.890922 -9.888614 -9.887972 -9.887833 -9.887243 -9.885326 -9.885011 -9.884511 -9.882253 -9.881738 -9.880860 -9.879848 -9.879250 -9.873721 -9.863792 -0.915770 -0.913876 -0.778905 -0.760146 -0.718095 -0.704947 -0.680734 -0.674716 -0.652829 -0.645810 -0.627866 -0.605666 -0.601129 -0.570517 -0.556318 -0.539760 -0.535272 -0.510024 -0.499235 -0.488494 -0.469650 -0.458027 -0.439888 -0.429610 -0.420498 -0.413887 -0.407948 -0.398023 -0.388420 -0.385742 -0.380594 -0.375079 -0.368561 -0.361817 -0.355614 -0.352431 -0.348039 -0.340617 -0.330631 -0.327540 -0.325491 -0.324348 -0.318323 -0.315822 -0.306835 -0.304294 -0.295832 -0.293849 -0.289471 -0.286189 -0.281964 -0.275595 -0.275053 -0.267866 -0.262560 -0.259316 -0.258060 -0.250630 -0.248888 -0.230866 -0.224909 -0.207460 -0.207092 0.043817 0.048638 0.070362 0.079468 0.080948 0.083695 0.091871 0.096275 0.100074 0.103224 0.110482 0.116394 0.117306 0.119246 0.123027 0.128984 0.130071 0.135087 0.137841 0.140213 0.143158 0.144477 0.151481 0.153259 0.158668 0.161020 0.164812 0.169524 0.170514 0.176462 0.180074 0.181489 0.188524 0.192818 0.195554 0.200630 0.201739 0.202846 0.208703 0.214854 0.215756 0.217660 0.218303 0.223955 0.231317 0.232297 0.236503 0.238725 0.245806 0.248142 0.255804 0.263366 0.264683 0.268849 0.271648 0.283832 0.294012 0.297048 0.303098 0.313612 0.315285 0.320544 0.323171 0.329886 0.332997 0.343151 0.346573 0.358780 0.360433 0.363527 0.371630 0.378136 0.382389 0.388348 0.391240 0.396849 0.400807 0.412246 0.422671 0.432652 0.434920 0.436637 0.449475 0.452650 0.459675 0.467031 0.471187 0.479544 0.482461 0.490958 0.498613 0.509987 0.511960 0.519975 0.525109 0.532778 0.541227 0.551526 0.556000 0.562850 0.579465 0.590510 0.594472 0.604545 0.609896 0.613877 0.632037 0.642423 0.649041 0.665794 0.677265 0.714363 0.721038 0.750576 0.772415 0.795167 0.800369 0.810571 0.820864 0.840907 0.861658 0.879530 0.879999 0.892057 0.915748 0.924626 0.939047 0.943166 0.945860 0.960463 0.969362 0.972028 0.988739 0.995409 1.004792 1.019914 1.027906 1.039182 1.046393 1.055854 1.063960 1.076536 1.085186 1.087833 1.094539 1.114493 1.119972 1.128845 1.134934 1.138476 1.143305 1.161761 1.167255 1.172891 1.191115 1.199480 1.201281 1.213061 1.228386 1.238067 1.242271 1.249714 1.265073 1.273228 1.286799 1.303088 1.326438 1.334041 1.358311 1.376104 1.423548 1.449276 1.462749 1.498162 1.512157 1.542492 1.573174 1.660805 1.695532 1.787420 1.816943 22.434920 22.515632 22.569880 22.601005 22.607832 22.626154 22.632611 22.652194 22.667539 22.673024 22.681212 22.687848 22.701917 22.719796 22.723380 22.724228 22.746364 22.765446 22.787109 22.804003 41.546556 41.585866 29.118224 29.117517 15.960775 15.960357 15.959243 15.958078 15.957849 15.957860 15.956613 15.956911 15.956822 15.956181 15.956996 15.957248 15.955326 15.957088 15.956727 15.956806 15.956646 15.955762 15.955448 15.955587 2.488199 2.520832 1.291036 1.344478 1.408019 1.332796 1.412525 1.490326 1.429511 1.444168 1.428382 1.354084 1.445058 1.401974 1.413292 1.332387 1.437464 1.463740 1.329277 1.328774 1.115762 1.343740 1.459255 1.179679 0.921059 1.134760 1.090246 1.059429 1.084142 1.064885 1.152795 1.157923 1.147694 1.192276 1.107503 1.133771 1.199705 1.114827 1.133951 1.186415 1.193489 1.255230 1.187706 1.231884 1.238461 1.269644 1.322693 1.251570 1.268754 1.367982 1.477366 1.274643 1.504459 1.427679 1.468684 1.430078 1.272007 1.522342 1.472060 1.567107 1.510720 2.167689 2.222673 1.378853 1.456724 1.173913 1.158219 1.104689 1.149111 1.224247 1.089563 1.108681 1.056404 1.330155 1.158291 1.193526 1.121682 1.197069 1.191109 1.094740 1.141706 1.314568 1.181440 1.168806 1.087118 1.340278 1.289067 1.345980 1.492306 1.420425 1.234734 1.525784 1.302146 1.313559 1.283539 1.417126 1.343773 1.349021 1.277745 1.386889 1.299557 1.337704 1.374388 1.204437 1.203511 1.267197 1.320265 1.316681 1.372325 1.442700 1.478513 1.354456 1.492400 1.523253 1.506574 1.560773 1.490378 1.709249 1.644528 1.362559 1.514762 1.869822 1.320413 1.493232 1.836004 1.688119 1.618708 1.566167 1.766709 1.699623 1.758509 1.731617 1.786693 2.001734 1.948949 2.145365 1.976232 1.957106 2.024849 2.292843 2.484145 2.301129 2.653977 2.270663 2.222092 2.147598 2.158513 2.506128 2.052285 1.890537 2.289553 2.186727 1.827244 2.192874 2.274805 1.844582 1.960184 2.020488 2.497906 2.042066 2.122518 2.055496 2.055707 2.093130 2.007838 2.005753 2.061161 2.021415 1.986049 2.033185 2.083979 2.136347 2.168058 2.126901 2.238511 2.262013 2.273073 1.861490 2.245088 2.501800 2.469008 2.425653 2.316793 2.668765 2.775665 2.916992 2.756432 3.023910 2.738636 2.957837 2.717643 2.934156 2.872560 3.037506 2.948880 2.919543 2.917767 3.003633 3.027663 2.940037 2.812480 2.925047 2.715174 2.797217 2.722473 2.876543 2.821095 2.914446 2.738967 2.790953 2.664612 2.784188 2.674407 2.768710 2.726052 2.697267 2.666782 2.848560 2.744265 2.847003 2.754969 2.861812 2.872822 2.783562 2.801634 2.887790 2.766748 2.784410 2.749860 2.824886 2.838120 2.898757 2.925113 3.002105 2.969910 3.050772 3.078116 3.318576 3.115054 3.163679 3.454025 3.385519 4.745524 5.134275 57.421905 57.418942 57.413599 57.410387 57.413411 57.408389 57.411177 57.397877 57.399696 57.389533 57.390432 57.380626 57.394544 57.384560 57.383160 57.390957 57.397398 57.401500 57.395372 57.403492 105.846578 105.843783 9.267222486015D+02 PT7554.800S 2017-07-27T14:20:30.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13225 0.85948 0.93917 0.91181 0.97438 1.24730 1.25325 0.19209 0.46630 0.46172 1.13228 0.85949 0.94243 0.90760 1.00951 1.17990 1.27873 0.25751 0.38477 0.47004 1.17427 0.81389 0.71931 0.58405 0.86888 0.86256 0.90559 0.01972 0.03763 0.12631 1.17428 0.81387 0.71696 0.61287 0.88009 0.86021 0.89934 0.06690 0.02841 0.15319 1.17434 0.81391 0.71616 0.63278 0.85853 0.85968 0.89304 0.00244 0.05305 0.13072 1.17434 0.81383 0.71928 0.53870 0.85478 0.87497 0.85643 -0.11438 -0.04870 -0.11426 1.17437 0.81383 0.71308 0.59700 0.85990 0.85957 0.84913 -0.04369 -0.06988 -0.18592 1.17429 0.81402 0.71960 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13236 0.85939 0.94449 0.92537 0.97779 1.23910 1.21752 0.22030 0.48571 0.45958 1.13237 0.85942 0.94595 0.92448 0.98489 1.15889 1.28746 0.27372 0.38994 0.48913 1.17431 0.81391 0.71771 0.59916 0.86397 0.85857 0.89796 0.02081 0.03743 0.13300 1.17433 0.81388 0.71555 0.62738 0.87154 0.85110 0.89175 0.06239 0.03440 0.13901 1.17437 0.81392 0.71557 0.63816 0.85596 0.85693 0.88546 -0.00369 0.04870 0.12986 1.17438 0.81385 0.71900 0.54429 0.84736 0.86654 0.85624 -0.09486 -0.04210 -0.10030 1.17439 0.81383 0.71252 0.60002 0.85644 0.85524 0.84675 -0.04124 -0.06429 -0.17100 1.17434 0.81402 0.71841 0.58652 0.85883 0.86222 0.89021 -0.00571 0.01091 0.11067 1.17456 0.81377 0.74072 0.52436 0.80752 0.82709 0.83685 0.04972 0.01148 0.00847 1.17427 0.81410 0.71645 0.67655 0.86426 0.88495 0.91296 0.09841 0.18193 0.22342 1.17428 0.81409 0.71790 0.68570 0.86269 0.89370 0.90383 0.11882 0.16443 0.20523 1.17429 0.81412 0.71930 0.66008 0.87046 0.88805 0.90047 0.08629 0.18208 0.21188 1.17429 0.81417 0.72013 0.64958 0.84355 0.89532 0.91789 0.08973 0.18170 0.26997 1.17428 0.81412 0.71835 0.66437 0.86856 0.88616 0.90789 0.10342 0.15470 0.20638 1.17432 0.81412 0.72016 0.65201 0.87743 0.85069 0.92320 0.17220 0.09047 0.20617 1.17430 0.81411 0.71987 0.66964 0.85735 0.89735 0.90115 0.07723 0.18434 0.23605 1.17426 0.81410 0.72130 0.64953 0.87154 0.89000 0.91253 0.10718 0.15312 0.21977 1.17421 0.81423 0.72052 0.73176 0.92699 0.92936 0.85993 0.22595 0.28151 0.15532 1.17421 0.81420 0.71803 0.75626 0.92356 0.91927 0.87357 0.25993 0.26160 0.16940 1.17429 0.81415 0.72143 0.64207 0.86793 0.87906 0.91727 0.13945 0.11807 0.19630 1.17447 0.81406 0.74187 0.53947 0.70731 0.90215 0.92038 -0.00973 0.08254 0.18570 1.17424 0.81423 0.72481 0.70899 0.91116 0.92850 0.87428 0.25903 0.26044 0.15647 0.51874 0.24096 0.51423 0.30119 0.51760 0.26861 0.51538 0.30064 0.51734 0.25991 0.51752 0.27065 0.51668 0.27700 0.51386 0.26570 0.51690 0.26629 0.51383 0.28969 0.51725 0.26563 0.51557 0.25897 0.51439 0.29113 0.51506 0.27405 0.51186 0.25722 0.51569 0.28679 0.51401 0.28062 0.51632 0.27034 0.51294 0.27852 0.51229 0.26937 0.51531 0.27316 0.51439 0.26031 0.50875 0.23650 0.51248 0.26647 0.51375 0.25824 0.51405 0.26130 0.51258 0.26202 0.51420 0.30520 0.51743 0.30372 0.51111 0.26225 0.51033 0.24252 0.51088 0.28083 0.49079 0.18077 0.49120 0.18025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461605 -0.446245 -0.116819 -0.181338 -0.115240 0.415616 0.417342 -0.020412 0.205470 -0.547285 -0.540696 -0.507002 -0.556323 -0.498240 -0.480780 -0.531382 -0.513334 -0.819793 -0.870026 -0.470005 -0.058221 -0.812154 0.240303 0.184572 0.213790 0.183979 0.222747 0.211835 0.206318 0.220442 0.216802 0.196478 0.217125 0.225464 0.194487 0.210883 0.230917 0.197522 0.205376 0.213336 0.208540 0.218336 0.211527 0.225301 0.254750 0.221053 0.228012 0.224652 0.225399 0.180602 0.178850 0.226641 0.247150 0.208291 0.328446 0.328546 0.00000 -5.71426872e-01 -1.59862006e-01 -8.54168802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4524 -0.4063 -2.1711 2.6435 -142.3218 -137.3458 -135.4992 -14.0011 1.3514 2.4022 -3.9329 1.0431 2.8897 -14.0011 1.3514 2.4022 -132.8144 0.8012 -5.3255 18.3386 -49.2460 -68.4010 9.3480 2.3134 -2.7925 1.0474 -8617.2064 -1565.5318 -832.2415 -470.9966 -48.0541 15.1147 -7.5302 -15.8073 -0.3237 -1718.0369 -1576.1022 -392.3108 84.4164 -8.1047 -8.8583 0 -931.7170207 3.176E-9 6.535E-5 -2.9239877,0.7755328,2.1484549,-10.4094542,1.0047005,1.7859684 C01 [X(C20H34O2)] -0.5714269 -0.159862 -0.8541688 @ 0.000326956 0.000172782 -0.000071185 -0.000172147 0.000082516 0.000034680 0.000017405 -0.000043605 -0.000067346 0.000062330 -0.000013240 0.000094433 -0.000054928 0.000046402 0.000051916 0.000109047 -0.000025419 -0.000047135 -0.000006685 0.000070782 -0.000019795 -0.000003196 -0.000048855 0.000057638 -0.000342564 -0.000287444 0.000204805 0.000020706 -0.000058774 -0.000027635 -0.000014110 -0.000036612 0.000015448 -0.000035059 0.000005407 0.000026503 -0.000048294 0.000028319 -0.000054465 0.000014038 0.000024423 -0.000000214 0.000028940 0.000196424 0.000021467 0.000107250 -0.000032986 -0.000000853 0.000034464 0.000085277 0.000026358 -0.000008411 0.000030484 0.000039068 0.000030716 0.000009668 0.000055351 -0.000091984 -0.000047362 -0.000018818 0.000224360 0.000043025 0.000072218 -0.000014439 -0.000031783 -0.000112113 -0.000016060 -0.000010531 0.000053222 0.000009478 0.000023146 -0.000054160 -0.000009650 -0.000042043 -0.000038301 -0.000025216 -0.000020888 -0.000058954 -0.000007040 0.000000537 -0.000002937 0.000020208 0.000006470 -0.000007794 0.000018466 0.000014470 -0.000030837 -0.000007480 -0.000023851 0.000004269 -0.000009874 0.000020540 0.000015879 -0.000007542 -0.000013632 -0.000034053 -0.000028603 0.000002920 0.000013521 0.000012414 -0.000044750 0.000050643 0.000006584 0.000016226 -0.000013401 -0.000004845 -0.000007516 0.000043403 -0.000019845 -0.000026270 0.000029456 0.000004484 -0.000035956 -0.000040451 -0.000025108 0.000026681 -0.000017354 0.000026671 -0.000020566 0.000002958 -0.000025140 0.000024063 -0.000018115 -0.000009722 -0.000027492 0.000027002 0.000018214 -0.000001140 -0.000002333 -0.000038240 -0.000014062 -0.000005203 -0.000023890 -0.000018282 0.000001882 -0.000020712 -0.000004720 -0.000010132 0.000015081 0.000004834 -0.000033966 -0.000021984 0.000021197 -0.000001168 0.000003203 0.000034984 0.000041031 0.000029925 0.000015175 -0.000049105 -0.000048734 0.000013829 -0.000086433 0.000011878 0.000015936 0.000018018 0.000022830 -0.000016925 -0.000000733 -0.000017729 0.000021351 0.000006182 -0.000056359 -0.000053737 -0.000047050 0.000039943 -0.000049427 -0.000035310 272.21279999999985 AuxInfo=1/0/N:19,18,22,14,12,20,10,13,16,11,15,17,8,21,3,5,4,7,6,9,2,1/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6;s5;s6s10;s3;s4;s8s12;s9s13;s7;s8;s6;s7;s16;s2s17s20;s9;s3;s5;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000101819 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,18,22,14,12,20,10,13,16,11,15,17,8,21,3,5,4,7,6,9,2,1/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6;s5;s6s10;s3;s4;s8s12;s9s13;s7;s8;s6;s7;s16;s2s17s20;s9;s3;s5;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16215.inp" -scrdir="/scratch/" chk=000101819-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000068 0.013729 0.003865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.499029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2045.2614257461 288 664 288 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C20H34O2 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 0 272.21279999999985 AuxInfo=1/0/N:19,18,22,14,12,20,10,13,16,11,15,17,8,21,3,5,4,7,6,9,2,1/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6;s5;s6s10;s3;s4;s8s12;s9s13;s7;s8;s6;s7;s16;s2s17s20;s9;s3;s5;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7227571 0.1418119 0.1316696 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= 20100 NPrTT= 99354 LenC2= 17943 LenP2D= 56743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.164067007574 -931.300179195828 -0.136112188254 -931.701999033677 -0.401819837849 -931.709995628181 -0.007996594504 -931.716523799497 -0.006528171316 -931.716773229182 -0.000249429685 -931.716792906782 -0.000019677600 -931.717009811351 -0.000216904569 -931.717017297254 -0.000007485904 -931.717016729422 0.000000567833 -931.717017623846 -0.000000894424 -931.717017634707 -0.000000010861 -931.717017635052 -0.000000000345 -931.717017635083 -0.000000000031 -931.717017635165 -0.000000000082 -931.717017635 15 9.267222744698e+02 -6.257943990014e+03 2.354243272163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271438 IEndB= 271438 NGot= 402653184 MDV= 402481619 LenX= 402481619 LenY= 402398234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 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= 800000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.98D+02 2.02D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.71D+01 3.16D-01. 168 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.27D-02 1.09D-02. 168 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 7.33D-06 2.13D-04. 69 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 4.55D-10 1.93D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.95D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 744 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.023 -3.057 196.737 1.603 0.368 174.423 353.189 0.197 330.886 1.781 -1.854 329.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12718.500S 2017-07-27T15:13:51.000+02:00 -18.74768 -18.74731 -9.94891 -9.93932 -9.90320 -9.89758 -9.89139 -9.89092 -9.88861 -9.88797 -9.88783 -9.88724 -9.88533 -9.88501 -9.88451 -9.88225 -9.88174 -9.88086 -9.87985 -9.87925 -9.87372 -9.86379 -0.91577 -0.91388 -0.77891 -0.76015 -0.71810 -0.70495 -0.68073 -0.67472 -0.65283 -0.64581 -0.62787 -0.60567 -0.60113 -0.57052 -0.55632 -0.53976 -0.53527 -0.51002 -0.49923 -0.48849 -0.46965 -0.45803 -0.43989 -0.42961 -0.42050 -0.41389 -0.40795 -0.39802 -0.38842 -0.38574 -0.38059 -0.37508 -0.36856 -0.36182 -0.35561 -0.35243 -0.34804 -0.34062 -0.33063 -0.32754 -0.32549 -0.32435 -0.31832 -0.31582 -0.30683 -0.30429 -0.29583 -0.29385 -0.28947 -0.28619 -0.28196 -0.27559 -0.27505 -0.26787 -0.26256 -0.25932 -0.25806 -0.25063 -0.24889 -0.23087 -0.22491 -0.20746 -0.20709 0.04382 0.04864 0.07036 0.07947 0.08095 0.08370 0.09187 0.09628 0.10007 0.10323 0.11048 0.11639 0.11730 0.11925 0.12303 0.12898 0.13007 0.13509 0.13784 0.14021 0.14316 0.14448 0.15148 0.15326 0.15867 0.16102 0.16481 0.16952 0.17051 0.17646 0.18007 0.18149 0.18852 0.19282 0.19555 0.20063 0.20174 0.20285 0.20870 0.21485 0.21576 0.21766 0.21830 0.22395 0.23132 0.23230 0.23650 0.23872 0.24581 0.24814 0.25580 0.26337 0.26468 0.26885 0.27165 0.28383 0.29401 0.29705 0.30310 0.31361 0.31528 0.32054 0.32317 0.32989 0.33300 0.34315 0.34657 0.35878 0.36043 0.36353 0.37163 0.37814 0.38239 0.38835 0.39124 0.39685 0.40081 0.41224 0.42267 0.43265 0.43492 0.43664 0.44948 0.45265 0.45967 0.46703 0.47119 0.47955 0.48246 0.49096 0.49861 0.50999 0.51196 0.51998 0.52511 0.53278 0.54123 0.55153 0.55600 0.56285 0.57946 0.59051 0.59447 0.60454 0.60990 0.61387 0.63204 0.64242 0.64904 0.66580 0.67727 0.71436 0.72104 0.75058 0.77242 0.79517 0.80037 0.81057 0.82086 0.84091 0.86166 0.87953 0.88000 0.89206 0.91575 0.92463 0.93905 0.94316 0.94586 0.96046 0.96936 0.97203 0.98874 0.99541 1.00479 1.01991 1.02791 1.03918 1.04639 1.05585 1.06396 1.07654 1.08519 1.08783 1.09454 1.11449 1.11997 1.12885 1.13493 1.13847 1.14331 1.16176 1.16726 1.17289 1.19111 1.19948 1.20128 1.21306 1.22839 1.23807 1.24227 1.24971 1.26507 1.27323 1.28680 1.30309 1.32644 1.33404 1.35831 1.37610 1.42355 1.44928 1.46275 1.49816 1.51216 1.54249 1.57317 1.66080 1.69553 1.78742 1.81694 22.43492 22.51563 22.56988 22.60101 22.60783 22.62615 22.63261 22.65219 22.66754 22.67302 22.68121 22.68785 22.70192 22.71980 22.72338 22.72423 22.74636 22.76544 22.78711 22.80400 41.54656 41.58587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461602 -0.446243 -0.116713 -0.181251 -0.115358 0.415536 0.417379 -0.020390 0.205463 -0.547267 -0.540655 -0.507021 -0.556355 -0.498243 -0.480790 -0.531370 -0.513319 -0.819792 -0.870042 -0.470013 -0.058227 -0.812135 0.240264 0.184579 0.213777 0.183964 0.222750 0.211838 0.206320 0.220438 0.216804 0.196480 0.217126 0.225464 0.194487 0.210884 0.230918 0.197521 0.205374 0.213333 0.208534 0.218331 0.211526 0.225298 0.254751 0.221056 0.228010 0.224652 0.225399 0.180603 0.178849 0.226642 0.247152 0.208290 0.328445 0.328546 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 O O C C C C C C C C C C C C C C C C C C C C -0.133156 -0.117696 0.123551 0.032526 0.069221 0.415536 0.417379 0.163574 0.205463 -0.112679 -0.113897 -0.093736 -0.113765 -0.092872 -0.052350 -0.112664 -0.086454 -0.128216 -0.196324 -0.064011 0.120622 -0.130051 0.00000 -5.69699351e-01 -1.68671569e-01 -8.53606275e-01 2.61022996e+02 -3.05723745e+00 1.96736961e+02 1.60336690e+00 3.68187052e-01 1.74422786e+02 -10.6320 -0.0010 -0.0006 0.0003 4.7797 12.2282 40.5450 60.8721 91.3664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2860 60.8032 91.3149 103.9069 116.7783 139.1887 152.3175 179.7693 198.0724 204.6009 218.5312 242.7936 249.7587 259.5680 272.4040 282.4974 285.7387 291.7762 307.1088 310.7113 312.0840 330.7891 338.8537 369.2370 372.6721 390.1501 396.3649 423.3221 425.6787 453.3889 454.6817 471.2763 481.1332 518.2034 525.0585 546.3618 555.6890 563.7432 600.2475 646.4166 695.6092 722.6029 791.8329 797.9453 804.2594 831.2716 833.6228 845.4701 857.4314 892.6330 901.8897 912.7000 919.0287 930.9453 942.3468 952.4418 964.0145 979.4982 981.8645 990.8406 995.1922 1007.8302 1009.8132 1018.5894 1037.2188 1045.2700 1050.6938 1066.5192 1078.3720 1086.9725 1096.0562 1108.5431 1120.0696 1124.3505 1131.0568 1132.7636 1145.9459 1153.6343 1161.2152 1176.8512 1179.1196 1191.2289 1202.4499 1215.9582 1222.5911 1231.8572 1235.4238 1240.3270 1245.5927 1255.7505 1262.5944 1273.3001 1279.7236 1295.0679 1297.6472 1302.4857 1310.1822 1321.1367 1322.2904 1324.9669 1326.1010 1333.7561 1339.6506 1341.1358 1348.5407 1353.2086 1356.0550 1361.5363 1365.2078 1388.1218 1393.4316 1394.7851 1398.2104 1457.3448 1460.3216 1464.2214 1465.1433 1466.3769 1468.4064 1469.8223 1472.4529 1474.4255 1480.2163 1483.3538 1489.8125 1490.6349 1492.4416 1497.9360 2894.2940 2907.4031 2917.0935 2922.0265 2944.7067 2952.3278 2968.5728 2968.6830 2970.2399 2971.0186 2974.7558 2985.7623 2988.0715 2989.0322 2992.3935 2998.9428 3002.4265 3016.3610 3022.8534 3026.6630 3028.2091 3036.9929 3043.2959 3044.4379 3046.0924 3056.3980 3067.4448 3074.5822 3084.0365 3086.0357 3089.8417 3099.9633 3548.9349 3555.0540 4.1085 3.2571 4.0254 2.1482 4.4459 1.7553 1.2893 1.7793 3.9756 2.6798 1.9473 2.2889 1.9636 1.7222 1.3166 2.2687 1.2378 1.9356 1.8975 1.9356 2.5197 2.4093 2.3000 2.4774 2.6791 3.3009 3.3372 2.8884 3.0539 2.0040 3.4531 3.2714 2.7721 2.5005 2.4903 2.7938 3.0814 2.7324 3.6985 2.7711 2.6882 2.6898 1.6265 1.8491 2.1349 2.3289 1.8786 2.3027 1.9800 1.5998 2.2772 1.7774 1.9179 1.8010 1.8469 1.7384 2.1235 2.4322 2.2495 2.1957 2.1938 1.9195 2.0245 2.0381 1.7211 1.7704 1.9042 1.7790 2.0770 2.0545 1.9030 1.8924 1.9495 1.8362 1.7053 2.0664 1.9109 1.8515 2.0512 1.7576 2.0690 2.0378 1.8455 1.5060 1.6371 1.5689 1.3664 1.5140 1.3719 1.5166 1.2910 1.5441 1.3456 1.4819 1.3277 1.3290 1.3973 1.3197 1.4164 1.4123 1.4160 1.3650 1.4909 1.4698 1.5721 1.5634 1.3729 1.4776 1.5067 1.2210 1.2270 1.3002 1.4774 1.0704 1.0815 1.0849 1.0859 1.0765 1.0741 1.0742 1.0569 1.0693 1.0769 1.0888 1.0804 1.0608 1.0653 1.0622 1.0811 1.0813 1.0828 1.0796 1.0647 1.0635 1.0616 1.0556 1.0618 1.0451 1.0785 1.0542 1.0580 1.0594 1.0456 1.0439 1.0589 1.0966 1.0978 1.1012 1.0979 1.0991 1.1012 1.1006 1.1015 1.0957 1.1036 1.0970 1.0975 1.0985 1.0992 1.0985 1.0659 1.0658 0.0039 0.0071 0.0198 0.0137 0.0357 0.0200 0.0176 0.0339 0.0919 0.0661 0.0548 0.0795 0.0722 0.0684 0.0576 0.1067 0.0595 0.0971 0.1054 0.1101 0.1446 0.1553 0.1556 0.1990 0.2192 0.2960 0.3089 0.3050 0.3260 0.2427 0.4206 0.4281 0.3781 0.3956 0.4045 0.4914 0.5606 0.5116 0.7851 0.6822 0.7664 0.8275 0.6009 0.6937 0.8136 0.9482 0.7692 0.9698 0.8576 0.7510 1.0913 0.8724 0.9544 0.9196 0.9663 0.9291 1.1627 1.3748 1.2777 1.2701 1.2802 1.1487 1.2163 1.2459 1.0909 1.1396 1.2385 1.1922 1.4231 1.4302 1.3469 1.3701 1.4410 1.3677 1.2853 1.5622 1.4785 1.4519 1.6296 1.4342 1.6948 1.7038 1.5722 1.3119 1.4418 1.4027 1.2288 1.3723 1.2541 1.4090 1.2126 1.4750 1.2983 1.4644 1.3172 1.3284 1.4132 1.3571 1.4591 1.4608 1.4671 1.4307 1.5764 1.5576 1.6844 1.6867 1.4874 1.6139 1.6546 1.3861 1.4036 1.4904 1.7017 1.3395 1.3589 1.3704 1.3734 1.3638 1.3645 1.3673 1.3502 1.3696 1.3901 1.4115 1.4128 1.3888 1.3980 1.4043 5.3357 5.3853 5.4288 5.4312 5.4394 5.4614 5.5118 5.4815 5.5194 5.4353 5.6229 5.5369 5.5658 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