Gaussian 09 GINC-KIMIK2033 CBGUSER 000103024 EM64L-G09RevD.01 30-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 312.2335999999998 0 1 AuxInfo=1/0/N:21,25,20,15,18,14,23,13,17,10,9,22,12,19,16,24,6,7,5,11,4,8,2,3,1/CRV:5.3,14.3,15.3,23.1/rA:59OO1OCCCCCCCCCCCCC3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s5;s4;s7;s8s9;s7s10;s6;s4;s11;s11;s14s16;s2s8;s11;s12;s16;s17;s3s22s23;s19;s5;s6;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s1;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13455.inp" -scrdir="/scratch/" chk=000103024.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 000103024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 8 54 19 24 59 5 8 10 15 6 9 26 7 14 27 11 13 28 12 19 12 29 30 13 31 32 16 17 20 21 33 34 35 18 36 37 38 39 40 18 22 23 41 42 43 25 44 45 46 47 48 49 24 50 51 24 52 53 55 56 57 58 1.4324 0.971 1.23 1.424 0.9725 1.5442 1.5573 1.5397 1.5533 1.5338 1.5247 1.1014 1.556 1.5366 1.0956 1.5813 1.5524 1.1024 1.5618 1.5028 1.55 1.0959 1.0953 1.5385 1.0968 1.0926 1.5349 1.5582 1.5476 1.5245 1.0988 1.0936 1.0959 1.495 1.0967 1.097 1.093 1.0932 1.0933 1.3444 1.5114 1.528 1.0986 1.0965 1.0874 1.5048 1.0948 1.0951 1.0949 1.0943 1.0938 1.0973 1.5253 1.0978 1.0975 1.5254 1.0969 1.097 1.0969 1.0918 1.0894 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A124 A125 8 24 5 5 5 8 8 10 4 4 4 6 6 9 5 5 5 7 7 14 6 6 6 11 11 13 1 1 1 4 4 12 5 5 5 12 12 29 4 4 4 13 13 31 7 7 7 16 16 17 8 8 8 9 9 21 7 7 7 10 10 34 6 6 6 18 18 36 4 4 4 38 38 39 11 11 18 11 11 11 23 23 41 14 14 16 2 2 8 11 11 11 44 44 45 12 12 12 47 47 48 16 16 16 24 24 50 17 17 17 24 24 52 3 3 3 22 22 23 19 19 19 56 56 57 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 54 59 8 10 15 10 15 15 6 9 26 9 26 26 7 14 27 14 27 27 11 13 28 13 28 28 4 12 19 12 19 19 12 29 30 29 30 30 13 31 32 31 32 32 16 17 20 17 20 20 9 21 33 21 33 33 10 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 18 22 22 23 41 42 41 42 42 16 43 43 8 25 25 44 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 24 52 53 52 53 53 22 23 55 23 55 55 56 57 58 57 58 58 109.5371 107.5884 100.1557 107.0261 113.3008 116.2982 110.4301 109.4184 113.5092 103.2356 108.8804 118.2362 105.9893 106.5956 109.7254 110.6916 109.3946 110.0602 109.5564 107.3733 111.5012 112.684 105.7373 114.0882 106.8249 105.2586 109.763 107.8332 103.4335 105.1886 113.2806 117.1666 103.6791 111.1846 111.8571 111.8751 110.8763 107.4302 111.7398 110.8971 111.9486 107.8953 107.532 106.58 110.8144 108.2477 111.3394 109.1064 107.992 109.3105 105.6681 116.9601 109.2582 110.9524 107.1069 106.5296 113.6341 110.7038 109.6701 108.403 107.9421 106.1823 113.6746 109.0236 110.6532 108.6372 107.8348 106.7718 111.9656 112.6829 112.4903 105.8738 107.0127 106.3501 122.8991 117.1745 119.9257 114.3637 109.5092 110.3782 107.786 108.1504 106.3143 124.7282 115.7283 119.5433 121.6403 121.637 116.7226 111.6929 112.3517 111.8081 106.0518 107.8831 106.7108 111.8279 112.9818 109.3636 110.475 105.4574 106.3022 111.8551 111.4823 109.6177 108.8544 109.9647 104.831 111.2174 110.6827 109.8117 110.1859 109.4621 105.3105 108.5541 109.5048 107.7581 111.1823 110.2581 109.5105 111.6905 111.4409 108.1619 110.9979 106.6007 107.7045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 54 59 59 59 8 8 8 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 10 10 10 4 4 4 9 9 9 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 13 13 13 28 28 28 6 6 6 11 11 11 28 28 28 1 1 1 4 4 4 19 19 19 1 1 4 4 12 12 5 5 5 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 7 7 17 17 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 17 17 17 8 8 8 9 9 9 33 33 33 6 6 36 36 37 37 11 11 22 22 11 11 11 18 18 18 11 11 11 41 41 41 42 42 42 2 2 2 8 8 8 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 8 8 8 24 24 24 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 12 19 22 23 55 6 9 26 6 9 26 6 9 26 1 12 19 1 12 19 1 12 19 13 31 32 13 31 32 13 31 32 38 39 40 38 39 40 38 39 40 7 14 27 7 14 27 7 14 27 12 29 30 12 29 30 12 29 30 11 13 28 11 13 28 11 13 28 18 36 37 18 36 37 18 36 37 16 17 20 16 17 20 16 17 20 10 34 35 10 34 35 10 34 35 9 21 33 9 21 33 9 21 33 2 25 2 25 2 25 8 21 33 8 21 33 8 21 33 7 34 35 7 34 35 7 34 35 18 22 18 22 18 22 23 41 42 23 41 42 23 41 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 43 16 43 16 43 14 43 14 43 24 50 51 24 50 51 24 52 53 24 52 53 24 52 53 56 57 58 56 57 58 3 23 55 3 23 55 3 23 55 3 22 55 3 22 55 3 22 55 -74.7162 39.3652 164.1122 -59.6554 178.7947 59.7509 176.2231 47.0012 -65.9863 -62.0695 168.7086 55.721 58.6255 -70.5964 176.416 80.6756 -35.0927 -164.2794 -34.1801 -149.9485 80.8648 -159.6181 84.6136 -44.5731 57.9329 -62.4878 178.6193 168.8508 48.4302 -70.4628 -65.2007 174.3786 55.4857 -173.19 -53.9659 66.2501 75.3842 -165.3917 -45.1757 -53.8585 65.3656 -174.4183 57.73 179.3942 -62.4834 178.8616 -59.4742 58.6482 -61.7245 59.9398 178.0621 -40.7834 79.5866 -160.3076 -167.0424 -46.6724 73.4334 73.86 -165.77 -45.6641 -178.4346 -48.635 65.8297 59.5237 -170.6766 -56.2119 -58.3196 71.48 -174.0553 -164.5152 74.1345 -43.005 -43.0482 -164.3985 78.462 76.1371 -45.2132 -162.3527 -44.354 -163.9616 75.8639 -173.4151 66.9773 -53.1972 70.7128 -48.8948 -169.0693 47.8667 -74.3945 168.7656 176.3299 54.0686 -62.7713 -66.8878 170.8509 54.011 -106.0473 129.9421 8.8891 11.0427 -112.9679 125.9791 137.8871 13.8766 -107.1765 -118.3511 61.5402 122.8834 -57.2253 0.1047 179.9959 17.9717 145.6775 -98.4348 -101.929 25.7768 141.6644 138.1642 -94.13 21.7577 -53.2084 70.3165 -175.072 68.9514 -167.5237 -52.9122 -176.4362 -52.9113 61.7002 14.3555 -165.3269 133.4469 -46.2355 -107.8376 72.48 168.6715 47.594 -69.119 47.9955 -73.082 170.205 -69.8935 169.029 52.316 66.6212 -174.3449 -54.385 -171.5091 -52.4752 67.4847 -52.9238 66.1101 -173.93 -72.226 53.1661 171.3453 166.4946 -68.1134 50.0658 50.2502 175.6422 -66.1786 13.41 -166.4269 134.9757 -44.8612 -109.6575 70.5056 1.4662 -178.7027 -178.8598 0.9714 50.3698 172.5128 -71.8733 -129.3225 -7.1795 108.4344 -54.945 67.8901 -176.2608 67.0796 -170.0853 -54.2363 -178.3621 -55.527 60.322 140.8918 -94.3219 23.8865 -38.9995 85.7868 -156.0048 -173.9807 -53.4647 68.1916 62.3835 -177.1005 -55.4442 -51.9364 68.5797 -169.7641 176.2508 56.2973 -65.7938 53.1304 -66.8231 171.0858 -62.2291 177.8174 55.7263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 23871 NPrTT= 118968 LenC2= 20758 LenP2D= 64810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.47D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00221 0.00232 0.00270 0.00331 0.00435 0.00454 0.00489 0.00531 0.00578 0.00693 0.00854 0.01008 0.01166 0.01193 0.01372 0.01599 0.01684 0.01753 0.02318 0.02451 0.02499 0.02770 0.02856 0.03134 0.03334 0.03597 0.03679 0.03857 0.03887 0.04316 0.04353 0.04422 0.04488 0.04673 0.04715 0.04756 0.04793 0.04832 0.04931 0.04961 0.05081 0.05234 0.05306 0.05328 0.05352 0.05389 0.05410 0.05429 0.05484 0.05605 0.05634 0.05699 0.05865 0.05975 0.06072 0.06191 0.06536 0.06687 0.06943 0.07040 0.07235 0.07314 0.07625 0.07718 0.07847 0.07991 0.08054 0.08326 0.08538 0.08610 0.09186 0.09375 0.09492 0.09557 0.10262 0.10367 0.10827 0.11455 0.12869 0.13574 0.13742 0.14163 0.14821 0.15326 0.15792 0.15845 0.15943 0.15961 0.15997 0.15999 0.16001 0.16001 0.16010 0.16019 0.16049 0.16097 0.16152 0.16179 0.16220 0.16850 0.17641 0.17836 0.18438 0.19461 0.19723 0.21298 0.21876 0.22365 0.23225 0.24991 0.26010 0.26144 0.26436 0.27014 0.27253 0.27416 0.27844 0.27921 0.28370 0.28405 0.28637 0.28687 0.28741 0.29124 0.29423 0.29473 0.29982 0.30843 0.31667 0.32198 0.33017 0.33287 0.33470 0.33737 0.33840 0.33848 0.33929 0.33970 0.33982 0.34012 0.34020 0.34032 0.34047 0.34058 0.34080 0.34116 0.34146 0.34174 0.34189 0.34221 0.34250 0.34267 0.34277 0.34322 0.34364 0.34389 0.34446 0.34525 0.34595 0.34650 0.34916 0.35115 0.35196 0.37112 0.38307 0.42228 0.52515 0.53097 0.53977 0.89437 RFO step: Lambda=-1.21358712D-07. 1 2 0.00084127 0.00000038 0.00000025 0.00000010 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 A124 A125 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 2.81094 1.87218 2.38535 2.78836 1.87315 2.95302 3.01896 2.92417 2.93241 2.91587 2.91568 2.11687 2.95182 2.92330 2.09559 2.98336 2.94291 2.10805 3.02250 2.91207 2.96303 2.09163 2.08757 2.93553 2.09253 2.09440 2.91520 2.96585 2.94943 2.91556 2.09594 2.08902 2.09116 2.85755 2.09525 2.10496 2.08438 2.08517 2.08065 2.57117 2.88227 2.91909 2.09788 2.09041 2.08019 2.86746 2.08787 2.08513 2.08794 2.08697 2.08298 2.09166 2.92302 2.09468 2.09747 2.89440 2.09145 2.08943 2.10529 2.08801 2.08794 2.08120 1.88795 1.90054 1.74163 1.89101 1.95329 2.01525 1.93451 1.92166 1.99692 1.80753 1.86497 2.08652 1.82178 1.87388 1.91177 1.92720 1.90903 1.92215 1.90612 1.88728 1.95908 1.96183 1.84378 1.97016 1.85067 1.86747 1.92377 1.88834 1.81851 1.81657 1.99195 2.02375 1.82609 1.92656 1.97333 1.92573 1.94198 1.87097 1.93094 1.91321 1.93305 1.91704 1.90585 1.86253 1.92290 1.89222 1.94689 1.89018 1.89823 1.91262 1.84203 2.06678 1.81368 1.96534 1.90083 1.86514 1.99033 1.91612 1.90839 1.89845 1.89113 1.85439 1.97176 1.91858 1.90801 1.91198 1.90844 1.84043 1.93036 1.93597 1.96818 1.88072 1.86095 1.88387 2.14690 2.03440 2.10183 1.99847 1.89079 1.90707 1.89948 1.90047 1.86284 2.17849 2.03341 2.07127 2.10711 2.11357 2.06245 1.94302 1.94366 1.93884 1.87206 1.89106 1.87211 1.95580 1.95600 1.90240 1.87069 1.88237 1.89423 1.96120 1.91128 1.93664 1.92544 1.86233 1.86413 1.93173 1.94055 1.92359 1.89139 1.90993 1.86509 1.94642 1.86240 1.91783 1.92712 1.90045 1.90927 1.92283 1.92896 1.90809 1.83969 1.93003 1.93364 -0.99121 0.98460 -3.13549 -1.01512 -3.12094 1.09396 3.12952 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1.94200 1.87095 1.93097 1.91325 1.93315 1.91697 1.90577 1.86251 1.92294 1.89226 1.94695 1.89011 1.89819 1.91258 1.84218 2.06699 1.81362 1.96528 1.90065 1.86504 1.99032 1.91606 1.90850 1.89832 1.89122 1.85438 1.97179 1.91863 1.90790 1.91197 1.90846 1.84046 1.93036 1.93615 1.96813 1.88065 1.86092 1.88383 2.14692 2.03439 2.10182 1.99844 1.89080 1.90710 1.89948 1.90045 1.86285 2.17850 2.03343 2.07124 2.10740 2.11344 2.06228 1.94295 1.94363 1.93886 1.87209 1.89110 1.87214 1.95576 1.95598 1.90239 1.87061 1.88252 1.89424 1.96111 1.91132 1.93666 1.92543 1.86235 1.86416 1.93175 1.94052 1.92359 1.89134 1.90993 1.86515 1.94638 1.86242 1.91778 1.92708 1.90049 1.90933 1.92267 1.92903 1.90814 1.83962 1.93005 1.93371 -0.99224 0.98353 -3.13605 -1.01510 -3.12087 1.09397 3.12961 0.82911 -1.14648 -1.03961 2.94307 0.96748 1.08283 -1.21767 3.08992 1.36727 -0.65419 -2.87694 -0.65457 -2.67604 1.38440 -2.85471 1.40701 -0.81573 0.98006 -1.13662 3.09589 2.91506 0.79838 -1.25229 -1.16173 3.00478 0.95411 -3.05528 -0.96946 1.14596 1.30057 -2.89679 -0.78138 -0.95068 1.13515 -3.03263 0.97337 3.09313 -1.11517 3.13067 -1.03276 1.04213 -1.05869 1.06107 3.13596 -0.68532 1.38628 -2.80129 -2.93193 -0.86034 1.23527 1.28382 -2.92777 -0.83216 -3.10679 -0.86338 1.16720 1.05363 -2.98614 -0.95556 -1.01648 1.22693 -3.02568 -2.85316 1.28845 -0.72391 -0.73957 -2.88115 1.38968 1.34202 -0.79956 -2.81192 -0.78934 -2.85494 1.32070 -3.02827 1.18932 -0.91823 1.21568 -0.84992 -2.95747 0.88567 -1.24934 3.00583 3.12331 0.98829 -1.03972 -1.13063 3.01754 0.98952 -1.79101 2.27252 0.20805 0.25521 -1.96444 2.25427 2.45756 0.23790 -1.82657 -3.01614 0.13713 1.16806 -1.96186 -0.94285 2.21042 0.25416 2.53401 -1.68390 -1.81794 0.46191 2.52718 2.39076 -1.61257 0.45270 -0.94761 1.19710 -3.07730 1.16687 -2.97160 -0.96282 -3.07957 -0.93485 1.07392 0.25672 -2.89653 2.32363 -0.82962 -1.88228 1.24766 2.96073 0.83750 -1.18574 0.87442 -1.24881 3.01114 -1.19374 2.96622 0.94298 1.22176 -2.97311 -0.88745 -2.93701 -0.84869 1.23696 -0.87387 1.21445 -2.98308 -1.06836 1.03545 3.13252 3.05499 -1.12439 0.97268 0.96893 3.07274 -1.11337 0.22163 -2.91267 2.36691 -0.76738 -1.90731 1.24158 0.02897 -3.12007 -3.10053 0.03362 0.89479 3.04095 -1.18862 -2.25814 -0.11198 1.94163 -0.99130 1.11177 -3.10650 1.12717 -3.05295 -0.98803 -3.13162 -1.02856 1.03636 2.09182 -2.16545 -0.03248 -1.06149 0.96443 3.09739 -3.00588 -0.93841 1.15816 1.13910 -3.07661 -0.98005 -0.87960 1.18788 -2.99874 3.10305 0.98497 -1.10628 0.97094 -1.14715 3.04479 -1.05687 3.10823 1.01698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000012 0.004997 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.999986e-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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 8 54 19 24 59 5 8 10 15 6 9 26 7 14 27 11 13 28 12 19 12 29 30 13 31 32 16 17 20 21 33 34 35 18 36 37 38 39 40 18 22 23 41 42 43 25 44 45 46 47 48 49 24 50 51 24 52 53 55 56 57 58 1.4875 0.9907 1.2623 1.4755 0.9912 1.5627 1.5976 1.5474 1.5518 1.543 1.5429 1.1202 1.562 1.5469 1.1089 1.5787 1.5573 1.1155 1.5994 1.541 1.568 1.1068 1.1047 1.5534 1.1073 1.1083 1.5427 1.5695 1.5608 1.5428 1.1091 1.1055 1.1066 1.5122 1.1088 1.1139 1.103 1.1034 1.101 1.3606 1.5252 1.5447 1.1102 1.1062 1.1008 1.5174 1.1049 1.1034 1.1049 1.1044 1.1023 1.1069 1.5468 1.1085 1.1099 1.5317 1.1067 1.1057 1.1141 1.1049 1.1049 1.1013 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A124 A125 8 24 5 5 5 8 8 10 4 4 4 6 6 9 5 5 5 7 7 14 6 6 6 11 11 13 1 1 1 4 4 12 5 5 5 12 12 29 4 4 4 13 13 31 7 7 7 16 16 17 8 8 8 9 9 21 7 7 7 10 10 34 6 6 6 18 18 36 4 4 4 38 38 39 11 11 18 11 11 11 23 23 41 14 14 16 2 2 8 11 11 11 44 44 45 12 12 12 47 47 48 16 16 16 24 24 50 17 17 17 24 24 52 3 3 3 22 22 23 19 19 19 56 56 57 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 54 59 8 10 15 10 15 15 6 9 26 9 26 26 7 14 27 14 27 27 11 13 28 13 28 28 4 12 19 12 19 19 12 29 30 29 30 30 13 31 32 31 32 32 16 17 20 17 20 20 9 21 33 21 33 33 10 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 18 22 22 23 41 42 41 42 42 16 43 43 8 25 25 44 45 46 45 46 46 47 48 49 48 49 49 24 50 51 50 51 51 24 52 53 52 53 53 22 23 55 23 55 55 56 57 58 57 58 58 108.1716 108.8928 99.7883 108.3471 111.9151 115.4654 110.8395 110.1029 114.4149 103.5638 106.8549 119.5485 104.3804 107.3656 109.5361 110.4204 109.3794 110.1309 109.2125 108.133 112.2471 112.4044 105.6408 112.8816 106.0357 106.998 110.2241 108.1937 104.1927 104.082 114.1305 115.9522 104.627 110.3839 113.0635 110.3364 111.2671 107.1989 110.6349 109.619 110.7554 109.8382 109.1974 106.7151 110.1742 108.416 111.5484 108.2991 108.7606 109.585 105.5405 118.418 103.916 112.6058 108.9094 106.8644 114.0375 109.7856 109.3427 108.7731 108.354 106.2489 112.9738 109.9263 109.3211 109.5485 109.3454 105.449 110.6018 110.9229 112.7681 107.7571 106.6245 107.9376 123.0082 116.5624 120.426 114.5041 108.3343 109.2668 108.8321 108.8891 106.7326 124.8184 116.5056 118.6748 120.7283 121.0984 118.1698 111.3269 111.3634 111.0873 107.2611 108.3499 107.2642 112.059 112.0705 108.9998 107.1827 107.8518 108.5314 112.3686 109.5082 110.9615 110.3193 106.7036 106.8066 110.6797 111.1853 110.2135 108.3687 109.431 106.8619 111.5214 106.7075 109.8833 110.4157 108.888 109.3934 110.1698 110.5213 109.3253 105.4065 110.5824 110.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 54 59 59 59 8 8 8 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 10 10 10 4 4 4 9 9 9 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 13 13 13 28 28 28 6 6 6 11 11 11 28 28 28 1 1 1 4 4 4 19 19 19 1 1 4 4 12 12 5 5 5 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 7 7 17 17 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 17 17 17 8 8 8 9 9 9 33 33 33 6 6 36 36 37 37 11 11 22 22 11 11 11 18 18 18 11 11 11 41 41 41 42 42 42 2 2 2 8 8 8 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 8 8 24 24 24 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 12 19 22 23 55 6 9 26 6 9 26 6 9 26 1 12 19 1 12 19 1 12 19 13 31 32 13 31 32 13 31 32 38 39 40 38 39 40 38 39 40 7 14 27 7 14 27 7 14 27 12 29 30 12 29 30 12 29 30 11 13 28 11 13 28 11 13 28 18 36 37 18 36 37 18 36 37 16 17 20 16 17 20 16 17 20 10 34 35 10 34 35 10 34 35 9 21 33 9 21 33 9 21 33 2 25 2 25 2 25 8 21 33 8 21 33 8 21 33 7 34 35 7 34 35 7 34 35 18 22 18 22 18 22 23 41 42 23 41 42 23 41 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 43 16 43 16 43 14 43 14 43 24 50 51 24 50 51 24 52 53 24 52 53 24 52 53 56 57 58 56 57 58 3 23 55 3 23 55 3 23 55 3 22 55 3 22 55 3 22 -56.792 56.4131 -179.6503 -58.162 -178.8168 62.6792 179.3086 47.4999 -65.6978 -59.567 168.6243 55.4266 62.0162 -69.7925 177.0098 78.3118 -37.5034 -164.8584 -37.5343 -153.3495 79.2956 -163.5937 80.5912 -46.7638 56.158 -65.1214 177.3871 167.0324 45.7531 -71.7385 -66.5331 172.1875 54.6959 -175.076 -55.5685 65.633 74.4846 -166.0079 -44.8064 -54.5089 64.9986 -173.7999 55.759 177.2108 -63.908 179.3595 -59.1887 59.6926 -60.6712 60.7805 179.6618 -39.2357 79.459 -160.471 -167.9574 -49.2627 70.8073 73.5918 -167.7135 -47.6435 -177.9925 -49.4543 66.8915 60.3815 -171.0803 -54.7345 -58.2231 70.315 -173.3391 -163.472 73.827 -41.4728 -42.3734 -165.0744 79.6258 76.8912 -45.8098 -161.1096 -45.2427 -163.595 75.6526 -173.5298 68.1179 -52.6345 69.633 -48.7193 -169.4717 50.7369 -71.6027 172.2019 178.942 56.6025 -59.5929 -64.7919 172.8686 56.6731 -102.5763 130.2587 11.9709 14.6563 -112.5088 129.2035 140.8729 13.7079 -104.5798 -172.8633 7.8082 66.8711 -112.4574 -54.095 126.5765 14.5295 145.1357 -96.5171 -104.1974 26.4089 144.7561 136.944 -92.4498 25.8975 -54.2933 68.5997 -176.304 66.8564 -170.2507 -55.1543 -176.4398 -53.5468 61.5495 14.7186 -165.9444 133.1427 -47.5203 -107.8321 71.5049 169.6309 47.9783 -67.9426 50.0954 -71.5572 172.5219 -68.4077 169.9397 54.0188 69.9991 -170.3469 -50.8495 -168.2839 -48.63 70.8674 -50.0674 69.5866 -170.9161 -61.1992 59.3488 179.5026 175.0705 -64.3815 55.7723 55.5298 176.0777 -63.7684 12.6884 -166.8954 135.5997 -43.9841 -109.2972 71.119 1.6644 -178.7601 -177.6478 1.9277 51.2543 174.2224 -68.1183 -129.3905 -6.4224 111.2369 -56.7956 63.7048 -177.9871 64.584 -174.9155 -56.6074 -179.4269 -58.9265 59.3816 119.8462 -124.0695 -1.8693 -60.8279 55.2564 177.4565 -172.2197 -53.7613 66.3592 65.2691 -176.2724 -56.1519 -50.3909 68.0676 -171.8119 177.7921 56.4323 -63.384 55.6279 -65.7319 174.4518 -60.5547 178.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.02819 -0.00171 -0.01277 -0.00207 0.00951 -0.02093 0.01615 -0.00971 0.00013 0.00142 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 2.2010 1.3485 -1.1028 2.8070 -191.4968 -145.7150 -150.9913 9.4106 -1.4213 -4.3992 -28.7625 17.0194 11.7431 9.4106 -1.4213 -4.3992 73.6128 0.6835 -18.4894 -1.9469 81.2290 -46.8977 6.2083 7.8465 -6.2949 5.2425 -13222.7329 -1919.7103 -779.6976 650.1716 -22.8208 73.8049 -5.6369 11.1757 -8.8915 -2063.8903 -2058.0108 -460.5352 -61.6407 -4.8039 -23.4491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:21,25,20,15,18,14,23,13,17,10,9,22,12,19,16,24,6,7,5,11,4,8,2,3,1/CRV:5.3,14.3,15.3,23.1/rA:59OO1OCCCCCCCCCCCCC3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s5;s4;s7;s8s9;s7s10;s6;s4;s11;s11;s14s16;s2s8;s11;s12;s16;s17;s3s22s23;s19;s5;s6;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s1;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831767 0.1061739 0.0990883 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= 303 303 303 304 304 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 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= 23871 NPrTT= 118968 LenC2= 20620 LenP2D= 64125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.99D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 298 298 299 300 301 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1082.29707547825 -1082.52515351283 -0.228078034584 -1082.81979097511 -0.294637462280 -1081.96207194319 0.857719031917 -1082.81777283658 -0.855700893382 -1082.91849665530 -0.100723818726 -1082.91877719898 -0.000280543681 -1082.91892422224 -0.000147023256 -1082.91893079434 -0.000006572099 -1082.91911399421 -0.000183199875 -1082.91912702350 -0.000013029291 -1082.91912366773 0.000003355777 -1082.91912750944 -0.000003841715 -1082.91912762593 -0.000000116489 -1082.91912762775 -0.000000001820 -1082.91912762806 -0.000000000307 -1082.91912762811 -0.000000000049 -1082.91912763 17 1.078805923320e+03 -7.441711586502e+03 2.820174060829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 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. 8.65939157e-01 5.30555438e-01 -4.33875969e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 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 1 1 1 -0.011790137 -0.024486120 -0.026423191 -0.035615652 0.001884433 0.018698061 0.027797607 -0.018927253 0.008633678 0.010803922 -0.009890204 0.005402500 0.007287779 0.003949901 0.014184088 0.002926003 -0.002136585 -0.008453164 0.002635913 0.000871356 0.006282715 0.010170192 0.014620343 0.004463305 0.003132684 0.003486795 -0.004648502 0.004293386 -0.001963544 -0.001125851 -0.004759510 -0.002871098 -0.001733933 -0.000111268 0.008329644 0.015028288 0.002582810 0.006475366 0.002807165 -0.001211194 -0.001060453 0.004308272 0.001230482 0.005990253 -0.002218670 0.003293604 -0.004445123 -0.002475861 0.000720978 0.001540192 -0.001117084 -0.005861923 0.004616189 -0.000515593 0.012656056 -0.016045660 -0.006551940 0.000286092 -0.001836846 0.002414365 -0.006152855 0.017318019 -0.000918280 -0.010394638 0.001161425 -0.000592462 0.005431833 -0.001815445 -0.000064970 -0.012744689 -0.003919189 0.004972521 -0.015465087 -0.007539130 -0.009871016 0.001172467 -0.004349537 -0.009228206 -0.000602182 -0.000489632 0.008229863 0.002787321 0.002363373 -0.007678060 -0.000761224 0.000900537 0.006641027 0.001056405 0.006608180 -0.001264805 -0.004207306 0.002229228 -0.006429351 -0.004194301 -0.006189472 0.001656003 -0.003487143 -0.002689186 -0.007513315 0.001673870 -0.000872646 0.008124492 0.003930346 -0.004981437 -0.002980216 -0.003999783 0.007134341 0.001433829 -0.005520020 0.001875953 -0.009132506 -0.003995036 -0.006787157 -0.000203249 0.006754118 0.000351407 0.001079043 -0.004492621 0.005635076 0.002165767 -0.003519555 0.002561789 -0.006608096 -0.004163317 -0.004948109 0.002298871 0.005646763 0.006833339 -0.000843231 -0.002752149 -0.006683907 0.000343222 0.006062519 0.001617341 0.000766653 -0.004332192 0.004520459 0.002518688 -0.003624376 -0.003609651 0.003701476 -0.002664657 -0.003500714 0.003198304 0.005151241 0.009346982 -0.000488796 -0.001514617 0.008186464 -0.003053371 0.005215541 -0.006542048 0.005968469 0.002486369 0.002000446 0.007091639 0.003066032 -0.003477113 -0.004664257 0.008023667 0.009752986 -0.009116382 -0.009143248 0.002393424 -0.010523481 0.007800285 -0.000446080 -0.003298147 0.006556913 -0.003546967 0.005233593 -0.005583494 -0.002027632 0.003639839 0.010030973 0.013522695 -0.001549751 0.035615652 0.007570380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1082.94893069261 -1082.94889592060 0.000034772007 -1082.94889928598 -0.000003365381 -1082.94908665339 -0.000187367408 -1082.94909516990 -0.000008516506 -1082.94909225788 0.000002912019 -1082.94909554549 -0.000003287608 -1082.94909565799 -0.000000112503 -1082.94909565854 -0.000000000547 -1082.94909565885 -0.000000000312 -1082.94909565886 -0.000000000011 -1082.94909565882 0.000000000034 -1082.94909566 12 1.077303482022e+03 -7.376911398550e+03 2.788778304649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.895946 -9.894347 -9.893912 -9.893684 -9.890730 -9.890264 -9.888306 -9.885614 -9.883181 -9.878952 -9.876689 -0.949632 -0.931965 -0.920981 -0.790205 -0.769552 -0.729761 -0.718146 -0.697300 -0.686756 -0.673047 -0.663319 -0.650517 -0.624992 -0.615500 -0.612034 -0.591204 -0.570169 -0.550066 -0.539273 -0.528619 -0.507799 -0.501477 -0.484724 -0.459462 -0.458563 -0.451188 -0.436298 -0.431514 -0.420011 -0.416006 -0.411179 -0.400784 -0.396481 -0.392137 -0.389131 -0.378825 -0.369280 -0.367395 -0.362317 -0.360206 -0.355719 -0.354023 -0.344675 -0.341907 -0.337994 -0.336248 -0.333007 -0.331702 -0.326907 -0.320680 -0.316841 -0.312006 -0.307737 -0.302228 -0.299872 -0.295256 -0.294527 -0.289625 -0.285093 -0.279657 -0.274417 -0.269265 -0.265604 -0.264310 -0.247992 -0.242865 -0.219942 -0.218071 -0.201728 -0.193168 -0.063051 -0.014749 0.028174 0.043289 0.059938 0.071977 0.076249 0.081745 0.090106 0.092726 0.094592 0.098113 0.107002 0.109602 0.116567 0.120727 0.122968 0.125464 0.128149 0.132385 0.134382 0.135827 0.138107 0.141387 0.143361 0.146141 0.149328 0.151402 0.155319 0.158066 0.162349 0.167314 0.171646 0.174132 0.178502 0.180056 0.184342 0.187107 0.188680 0.192407 0.196783 0.198478 0.199543 0.207838 0.208638 0.210298 0.215500 0.220937 0.225862 0.230634 0.235439 0.240966 0.243191 0.246042 0.251565 0.252631 0.258069 0.260073 0.264393 0.276502 0.282670 0.286355 0.287115 0.296140 0.300209 0.307470 0.311589 0.316012 0.321784 0.327139 0.332448 0.337409 0.343412 0.347961 0.350942 0.354544 0.359879 0.371862 0.377392 0.384993 0.387915 0.393740 0.400773 0.403248 0.412795 0.417111 0.421720 0.426379 0.427910 0.434804 0.438775 0.447473 0.454613 0.456641 0.461184 0.472357 0.475810 0.477563 0.490725 0.496400 0.507989 0.515802 0.517388 0.523401 0.526055 0.533314 0.545418 0.553891 0.561655 0.565528 0.568869 0.581427 0.592780 0.596951 0.612984 0.618865 0.630324 0.631401 0.637642 0.653323 0.659949 0.689595 0.696541 0.716649 0.726566 0.740599 0.755927 0.779767 0.802896 0.805118 0.816870 0.827778 0.838969 0.868783 0.871549 0.879452 0.892432 0.899958 0.904081 0.914739 0.928859 0.934599 0.946901 0.958960 0.966415 0.972552 0.980126 0.983707 0.993538 1.009322 1.017269 1.028403 1.032900 1.038543 1.050996 1.067251 1.070670 1.076085 1.084288 1.093448 1.100637 1.105809 1.109846 1.125422 1.133901 1.142243 1.146775 1.148630 1.159611 1.167345 1.177255 1.182647 1.202448 1.205389 1.211678 1.224812 1.237548 1.264506 1.268226 1.278559 1.308428 1.317730 1.329912 1.363799 1.382208 1.388256 1.394545 1.426183 1.458195 1.461940 1.479526 1.506540 1.567075 1.635316 1.652869 1.758061 1.768641 1.846309 22.396575 22.476270 22.533486 22.552624 22.582813 22.606765 22.609348 22.634463 22.635685 22.655826 22.657441 22.662605 22.673333 22.684865 22.701946 22.707822 22.714450 22.730521 22.757437 22.769653 22.779819 22.801035 41.535958 41.576324 41.587071 29.116919 29.118238 29.116388 15.955305 15.958953 15.960533 15.958106 15.958510 15.958358 15.956031 15.955018 15.956826 15.957858 15.956349 15.955348 15.956306 15.954927 15.956944 15.956730 15.956556 15.956339 15.954286 15.955646 15.956422 15.955184 2.552623 2.554545 2.520820 1.329028 1.394756 1.411094 1.369608 1.436242 1.537359 1.525452 1.453844 1.436271 1.475933 1.467648 1.405571 1.416702 1.434223 1.413178 1.351838 1.416063 1.362098 1.360180 1.119007 1.771516 1.530729 1.233649 1.366904 0.990761 1.210020 1.129972 1.153883 1.048070 1.105199 1.232214 1.088251 1.122890 1.176244 1.195882 1.086456 1.196285 1.264440 1.545615 1.200013 1.171966 1.420785 1.178499 1.200020 1.205857 1.416226 1.273238 1.355553 1.296211 1.295022 1.407943 1.463957 1.362281 1.480105 1.513325 1.560926 1.377120 1.478347 1.350583 1.579171 1.425827 1.636945 1.477793 2.158550 2.076624 1.379183 2.318528 2.039419 1.430484 1.464002 1.429213 1.467428 1.226816 1.159579 1.106406 1.173864 1.127570 1.221067 1.083933 1.197242 1.205430 1.117885 1.249038 1.105672 1.111276 1.214461 1.175106 1.086588 1.400640 1.198554 1.378702 1.302818 1.567550 1.359996 1.461666 1.340414 1.252333 1.387448 1.337883 1.240781 1.344813 1.209084 1.413568 1.333259 1.367310 1.340312 1.408392 1.398552 1.292613 1.307149 1.426798 1.395660 1.406709 1.343595 1.474701 1.366345 1.430925 1.320120 1.578608 1.504151 1.335674 1.552757 1.612892 1.690898 1.497909 1.580892 1.501101 1.524458 1.725940 1.636647 1.410193 1.820029 1.593505 1.532604 1.548320 1.530921 1.867576 1.678788 1.519392 1.813152 1.798526 1.532704 1.727721 1.739953 2.002013 2.221000 1.931141 2.143528 2.037334 2.128142 2.162245 2.250728 2.294795 2.101372 2.545914 2.650852 2.288910 2.129816 1.890232 1.982495 2.257990 2.087860 2.144452 2.728531 2.492059 1.898852 2.091722 2.080966 2.032647 1.955513 2.209921 2.087143 2.064104 2.027899 2.240505 2.189611 2.156978 1.893490 1.987808 2.135759 1.971340 2.296356 2.121130 2.134380 2.058573 2.275645 2.460179 1.998508 1.974429 2.190631 2.177322 2.175428 2.190259 2.160043 2.165878 2.650448 2.515195 2.447823 2.695274 2.511159 2.686641 2.729384 2.959174 2.794069 2.504221 2.858271 3.008011 3.049426 2.836304 2.816824 2.921778 2.997847 3.049297 2.903201 2.836562 2.973053 2.946483 2.844345 2.898467 2.970267 2.822290 2.929704 2.756567 2.951029 2.700969 2.768791 2.716247 2.762735 2.705242 2.791994 2.856167 2.705624 2.717910 2.765399 2.817268 2.757333 2.824398 2.850338 2.809931 2.862797 2.754783 2.761459 2.807807 2.784467 2.848989 2.775968 2.758330 2.816881 2.818969 2.936718 2.911248 2.868930 3.008056 2.966279 2.950033 3.234044 3.163344 3.089597 3.043660 3.271202 3.436416 3.413166 5.120279 4.787633 5.174773 57.417765 57.416074 57.414850 57.409668 57.413445 57.405761 57.406535 57.395453 57.401490 57.399226 57.393640 57.393806 57.393006 57.387074 57.390225 57.400120 57.379837 57.399803 57.398019 57.398769 57.393429 57.405388 105.847147 105.842128 105.843202 1.077303482022D+03 PT19990.200S 2017-07-30T08:20:17.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13225 0.85947 0.93769 0.91235 1.26949 1.21738 0.98864 0.46326 0.41262 0.24474 1.13248 0.85916 0.97441 0.86330 1.08987 1.32427 0.97818 0.25718 0.38078 0.31982 1.13228 0.85950 0.94209 0.90846 1.03224 1.10969 1.32659 0.28650 0.32152 0.50372 1.17433 0.81379 0.71659 0.56487 0.85188 0.88081 0.85678 -0.07317 -0.02819 -0.17197 1.17428 0.81384 0.71651 0.61368 0.88271 0.86517 0.89031 0.06229 0.04671 0.09462 1.17427 0.81389 0.71764 0.60289 0.86615 0.86479 0.90695 0.05560 0.04014 0.14792 1.17434 0.81395 0.71638 0.62450 0.85516 0.86061 0.89571 0.00798 0.04071 0.10495 1.17439 0.81366 0.73595 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0.26642 0.25146 0.16195 1.17422 0.81422 0.72704 0.69520 0.91248 0.90998 0.89908 0.19530 0.20083 0.21503 1.17421 0.81405 0.72230 0.68250 0.88329 0.90736 0.91446 0.17546 0.19435 0.22426 1.17422 0.81414 0.72252 0.63255 0.87722 0.88051 0.93263 0.09377 0.12379 0.22171 1.17439 0.81409 0.74548 0.51406 0.72748 0.91430 0.92727 -0.01121 0.09934 0.15972 1.17414 0.81419 0.72753 0.70889 0.95153 0.87399 0.94119 0.24736 0.15250 0.22193 0.52341 0.27738 0.52423 0.21649 0.52003 0.28165 0.52004 0.23571 0.52164 0.25030 0.51720 0.25384 0.52470 0.23886 0.52055 0.25284 0.52356 0.24692 0.52131 0.25636 0.51849 0.25728 0.51742 0.26437 0.51766 0.26214 0.51769 0.23505 0.51733 0.24042 0.51893 0.26727 0.52041 0.25549 0.52259 0.25878 0.51708 0.25530 0.51693 0.24903 0.51654 0.25399 0.51335 0.23995 0.51618 0.26740 0.51807 0.27669 0.51954 0.27473 0.51407 0.24428 0.51656 0.26013 0.51697 0.25893 0.49562 0.16602 0.52511 0.26732 0.50888 0.20896 0.51126 0.25523 0.50884 0.23596 0.50030 0.16610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O 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 H H H -0.437903 -0.179445 -0.422576 0.414266 -0.160122 -0.190226 -0.094279 0.112628 -0.620258 -0.552283 0.276075 -0.142974 -0.561784 -0.508765 -0.872705 0.496118 -0.534363 -0.510185 0.139848 -0.850522 -0.743387 -0.692242 -0.473075 -0.064927 -0.813258 0.199204 0.259285 0.198314 0.244251 0.228063 0.228967 0.236441 0.226607 0.229517 0.222337 0.224228 0.218205 0.220197 0.247267 0.242249 0.213802 0.224091 0.218628 0.227620 0.234047 0.229471 0.246694 0.216414 0.205248 0.205727 0.241657 0.223311 0.224106 0.338360 0.207570 0.282161 0.233511 0.255198 0.333594 0.00000 -9.94632 -9.91710 -9.91661 -9.91085 -9.90578 -9.90314 -9.90238 -9.90139 -9.89793 -9.89595 -9.89435 -9.89391 -9.89368 -9.89073 -9.89026 -9.88831 -9.88561 -9.88318 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0.20784 0.20864 0.21030 0.21550 0.22094 0.22586 0.23063 0.23544 0.24097 0.24319 0.24604 0.25156 0.25263 0.25807 0.26007 0.26439 0.27650 0.28267 0.28635 0.28712 0.29614 0.30021 0.30747 0.31159 0.31601 0.32178 0.32714 0.33245 0.33741 0.34341 0.34796 0.35094 0.35454 0.35988 0.37186 0.37739 0.38499 0.38791 0.39374 0.40077 0.40325 0.41279 0.41711 0.42172 0.42638 0.42791 0.43480 0.43878 0.44747 0.45461 0.45664 0.46118 0.47236 0.47581 0.47756 0.49072 0.49640 0.50799 0.51580 0.51739 0.52340 0.52606 0.53331 0.54542 0.55389 0.56166 0.56553 0.56887 0.58143 0.59278 0.59695 0.61298 0.61886 0.63032 0.63140 0.63764 0.65332 0.65995 0.68960 0.69654 0.71665 0.72657 0.74060 0.75593 0.77977 0.80290 0.80512 0.81687 0.82778 0.83897 0.86878 0.87155 0.87945 0.89243 0.89996 0.90408 0.91474 0.92886 0.93460 0.94690 0.95896 0.96641 0.97255 0.98013 0.98371 0.99354 1.00932 1.01727 1.02840 1.03290 1.03854 1.05100 1.06725 1.07067 1.07608 1.08429 1.09345 1.10064 1.10581 1.10985 1.12542 1.13390 1.14224 1.14677 1.14863 1.15961 1.16735 1.17726 1.18265 1.20245 1.20539 1.21168 1.22481 1.23755 1.26451 1.26823 1.27856 1.30843 1.31773 1.32991 1.36380 1.38221 1.38826 1.39454 1.42618 1.45820 1.46194 1.47953 1.50654 1.56707 1.63532 1.65287 1.75806 1.76864 1.84631 22.39657 22.47627 22.53349 22.55262 22.58281 22.60677 22.60935 22.63446 22.63568 22.65583 22.65744 22.66260 22.67333 22.68487 22.70195 22.70782 22.71445 22.73052 22.75744 22.76965 22.77982 22.80103 41.53596 41.57632 41.58707 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76379 -18.75416 -18.75008 -9.98347 -9.96335 -9.94632 -9.91710 -9.91661 -9.91085 -9.90578 -9.90314 -9.90238 -9.90139 -9.89793 -9.89595 -9.89435 -9.89391 -9.89368 -9.89073 -9.89026 -9.88831 -9.88561 -9.88318 -9.87895 -9.87669 -0.94963 -0.93197 -0.92098 -0.79020 -0.76955 -0.72976 -0.71815 -0.69730 -0.68676 -0.67305 -0.66332 -0.65052 -0.62499 -0.61550 -0.61203 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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 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13235 0.85938 0.94172 0.93761 1.18980 1.25390 0.99356 0.40065 0.46246 0.28690 1.13253 0.85913 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0.51309 0.27203 0.51466 0.27701 0.51430 0.26018 0.51811 0.24947 0.51684 0.26775 0.51336 0.26411 0.51060 0.28177 0.51079 0.25255 0.51473 0.26301 0.51283 0.24676 0.51393 0.27981 0.51647 0.26633 0.51627 0.27498 0.51282 0.26188 0.51367 0.25941 0.51247 0.26197 0.51122 0.26732 0.50924 0.25156 0.51099 0.28005 0.51452 0.28168 0.50915 0.26241 0.51242 0.26968 0.51276 0.26328 0.48869 0.18286 0.51685 0.28590 0.50106 0.24247 0.50246 0.24510 0.50669 0.25549 0.49075 0.17835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O 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 H H H -0.458333 -0.226860 -0.443973 0.362908 -0.098879 -0.192213 -0.078850 0.085424 -0.600741 -0.521862 0.262970 -0.084984 -0.539455 -0.499014 -0.822210 0.492767 -0.516463 -0.487918 0.156492 -0.829597 -0.742210 -0.671110 -0.452507 -0.048966 -0.770433 0.152048 0.248932 0.188168 0.231535 0.222248 0.214875 0.208324 0.225520 0.232429 0.215413 0.222533 0.207631 0.236656 0.222256 0.240409 0.206263 0.217200 0.208749 0.225298 0.226925 0.225561 0.221454 0.239198 0.208969 0.203805 0.228438 0.217899 0.223958 0.328449 0.197257 0.256469 0.252434 0.237813 0.330899 0.00000 5.32264952e-01 8.65044477e-01 -8.78209170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3529 2.1987 -2.2322 3.4128 -179.7765 -147.4118 -155.2955 5.7952 4.7208 -1.4811 -18.9486 13.4161 5.5324 5.7952 4.7208 -1.4811 -36.6819 16.4210 -35.0553 -3.6179 103.6705 -77.5189 18.2437 13.2009 -12.0338 -10.9553 -12846.8559 -1859.5964 -903.3057 542.1044 117.6047 -42.9077 -6.1504 45.5114 2.0194 -2161.6312 -2214.3994 -478.4950 -12.0550 0.4401 -63.5141 0 -1082.9490957 4.364E-9 2.881E-5 -14.0878024,9.9745668,4.1132356,4.3085594,3.5098002,-1.101127 C01 [X(C22H34O3)] 0.532265 0.8650445 -0.8782092 @ 0.000013796 0.000032003 0.000129213 0.000005858 -0.000030899 -0.000049562 -0.000009624 0.000012395 -0.000007700 0.000141443 -0.000004593 0.000073276 -0.000036696 0.000000090 0.000017121 -0.000016879 -0.000013483 -0.000010405 -0.000004209 0.000001922 -0.000004555 -0.000102177 -0.000037991 -0.000214041 -0.000019565 -0.000017381 -0.000053893 -0.000019335 0.000011928 0.000010585 -0.000000578 -0.000001937 0.000006098 0.000036820 -0.000007211 0.000036601 0.000011604 -0.000000151 -0.000020262 0.000010058 0.000012497 -0.000003137 -0.000034204 0.000015408 -0.000030476 0.000003754 -0.000007076 -0.000013369 0.000008140 -0.000004928 0.000005511 -0.000013273 0.000001890 -0.000009723 0.000014997 0.000022639 0.000107610 0.000007235 0.000011008 0.000016878 -0.000008082 0.000049622 -0.000022826 0.000009385 0.000027647 0.000014543 -0.000007441 -0.000015781 0.000010129 0.000001689 0.000003187 -0.000022704 -0.000005546 -0.000038899 0.000042098 -0.000009639 -0.000009369 -0.000009374 -0.000007691 -0.000003200 -0.000003023 0.000000622 -0.000003495 0.000012969 0.000001208 0.000000983 -0.000002654 -0.000006593 -0.000010280 0.000005750 0.000006650 -0.000010582 0.000019543 0.000015273 0.000004507 0.000003219 -0.000001756 -0.000006702 -0.000020265 -0.000002882 0.000008149 0.000000894 -0.000003651 0.000004395 0.000022405 0.000005224 -0.000007180 -0.000019074 -0.000004723 -0.000013023 -0.000002156 -0.000000623 0.000000917 0.000005257 -0.000004832 0.000009561 0.000015262 0.000007410 -0.000001675 -0.000005276 0.000002642 -0.000004096 0.000011718 0.000006403 0.000007857 0.000004917 -0.000005393 -0.000008388 -0.000007687 0.000003648 0.000017835 -0.000003057 -0.000003626 0.000012597 -0.000005893 0.000008017 0.000004660 -0.000006982 0.000015307 -0.000008449 0.000001697 -0.000008564 -0.000002884 -0.000009820 0.000010164 -0.000021522 -0.000006511 -0.000004746 -0.000009128 -0.000006573 -0.000004958 0.000006195 -0.000013000 -0.000002968 0.000016351 -0.000001957 -0.000002681 0.000010777 0.000011837 -0.000014991 -0.000012745 -0.000011290 0.000009434 -0.000004071 0.000011495 0.000008159 -0.000000863 -0.000000410 -0.000004174 0.000004347 0.000003710 0.000013038 0.000007822 0.000000626 -0.000005876 -0.000001206 -0.000003307 312.2335999999998 AuxInfo=1/0/N:21,25,20,15,18,14,23,13,17,10,9,22,12,19,16,24,6,7,5,11,4,8,2,3,1/CRV:5.3,14.3,15.3,23.1/rA:59OO1OCCCCCCCCCCCCC3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s5;s4;s7;s8s9;s7s10;s6;s4;s11;s11;s14s16;s2s8;s11;s12;s16;s17;s3s22s23;s19;s5;s6;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s1;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000103024 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:21,25,20,15,18,14,23,13,17,10,9,22,12,19,16,24,6,7,5,11,4,8,2,3,1/CRV:5.3,14.3,15.3,23.1/rA:59OO1OCCCCCCCCCCCCC3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s5;s4;s7;s8s9;s7s10;s6;s4;s11;s11;s14s16;s2s8;s11;s12;s16;s17;s3s22s23;s19;s5;s6;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s1;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14612.inp" -scrdir="/scratch/" chk=000103024-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 000103024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000315 0.000046 0.039153 0.012157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.507049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2427.8804960453 318 736 318 95 95 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 C22H34O3 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 0 312.2335999999998 AuxInfo=1/0/N:21,25,20,15,18,14,23,13,17,10,9,22,12,19,16,24,6,7,5,11,4,8,2,3,1/CRV:5.3,14.3,15.3,23.1/rA:59OO1OCCCCCCCCCCCCC3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s5;s4;s7;s8s9;s7s10;s6;s4;s11;s11;s14s16;s2s8;s11;s12;s16;s17;s3s22s23;s19;s5;s6;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s1;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831767 0.1061739 0.0990883 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= 23871 NPrTT= 118968 LenC2= 20620 LenP2D= 64125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.99D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 298 299 299 300 302 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1082.35274945174 -1082.56695329375 -0.214203842011 -1082.80715476011 -0.240201466358 -1081.37007517085 1.437079589254 -1082.76701389278 -1.396938721926 -1082.94815531893 -0.181141426155 -1082.94858992963 -0.000434610701 -1082.94896123550 -0.000371305866 -1082.94897920369 -0.000017968195 -1082.94905123374 -0.000072030042 -1082.94906139563 -0.000010161894 -1082.94905503647 0.000006359162 -1082.94906315684 -0.000008120377 -1082.94906342384 -0.000000266993 -1082.94906343140 -0.000000007567 -1082.94906343182 -0.000000000420 -1082.94906343191 -0.000000000090 -1082.94906343 17 1.077303618699e+03 -7.376911524491e+03 2.788778346315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326392 IEndB= 326392 NGot= 939524096 MDV= 939315787 LenX= 939315787 LenY= 939214222 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= 939523184 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= 760000000 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= 2.12D-14 1.00D-09 XBig12= 2.55D+02 6.26D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 5.65D+01 1.85D+00. 177 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 7.78D-02 2.40D-02. 177 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.16D-05 4.78D-04. 81 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.36D-09 3.42D-06. 5 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.79D-13 5.97D-08. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.42D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 797 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.028 -1.994 224.911 0.346 -1.683 188.689 402.937 -12.781 392.856 0.002 -7.555 378.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14311.900S 2017-07-30T09:20:32.000+02:00 -18.76380 -18.75416 -18.75009 -9.98348 -9.96336 -9.94632 -9.91710 -9.91660 -9.91085 -9.90578 -9.90313 -9.90238 -9.90138 -9.89793 -9.89594 -9.89435 -9.89390 -9.89368 -9.89072 -9.89026 -9.88831 -9.88561 -9.88318 -9.87895 -9.87669 -0.94963 -0.93197 -0.92098 -0.79020 -0.76955 -0.72976 -0.71814 -0.69730 -0.68676 -0.67305 -0.66332 -0.65052 -0.62499 -0.61550 -0.61203 -0.59120 -0.57017 -0.55006 -0.53927 -0.52862 -0.50780 -0.50148 -0.48472 -0.45946 -0.45856 -0.45119 -0.43630 -0.43151 -0.42001 -0.41600 -0.41118 -0.40078 -0.39648 -0.39214 -0.38913 -0.37882 -0.36928 -0.36740 -0.36232 -0.36021 -0.35572 -0.35402 -0.34467 -0.34191 -0.33799 -0.33625 -0.33301 -0.33170 -0.32691 -0.32068 -0.31684 -0.31201 -0.30774 -0.30223 -0.29987 -0.29526 -0.29453 -0.28962 -0.28509 -0.27966 -0.27442 -0.26926 -0.26560 -0.26431 -0.24799 -0.24286 -0.21995 -0.21807 -0.20172 -0.19317 -0.06306 -0.01475 0.02817 0.04329 0.05994 0.07198 0.07625 0.08175 0.09010 0.09273 0.09460 0.09811 0.10701 0.10960 0.11657 0.12073 0.12297 0.12546 0.12815 0.13239 0.13438 0.13583 0.13811 0.14139 0.14336 0.14615 0.14933 0.15140 0.15532 0.15807 0.16235 0.16731 0.17165 0.17413 0.17850 0.18006 0.18434 0.18711 0.18868 0.19241 0.19679 0.19848 0.19954 0.20784 0.20864 0.21030 0.21550 0.22094 0.22586 0.23063 0.23544 0.24096 0.24319 0.24604 0.25157 0.25263 0.25807 0.26007 0.26440 0.27650 0.28267 0.28636 0.28711 0.29614 0.30021 0.30748 0.31159 0.31602 0.32179 0.32714 0.33245 0.33741 0.34341 0.34796 0.35094 0.35454 0.35988 0.37186 0.37739 0.38500 0.38792 0.39374 0.40077 0.40325 0.41280 0.41711 0.42172 0.42638 0.42791 0.43480 0.43878 0.44747 0.45461 0.45664 0.46118 0.47236 0.47581 0.47756 0.49073 0.49640 0.50799 0.51579 0.51739 0.52340 0.52606 0.53331 0.54542 0.55389 0.56166 0.56553 0.56886 0.58144 0.59279 0.59695 0.61299 0.61886 0.63032 0.63140 0.63765 0.65332 0.65995 0.68960 0.69654 0.71665 0.72657 0.74060 0.75592 0.77976 0.80289 0.80512 0.81687 0.82778 0.83897 0.86878 0.87155 0.87945 0.89243 0.89996 0.90408 0.91474 0.92886 0.93460 0.94690 0.95896 0.96642 0.97255 0.98012 0.98371 0.99354 1.00932 1.01727 1.02840 1.03290 1.03855 1.05100 1.06725 1.07067 1.07609 1.08429 1.09345 1.10064 1.10581 1.10985 1.12542 1.13390 1.14224 1.14677 1.14863 1.15961 1.16734 1.17725 1.18265 1.20244 1.20539 1.21167 1.22481 1.23754 1.26451 1.26823 1.27856 1.30843 1.31773 1.32992 1.36380 1.38221 1.38825 1.39454 1.42618 1.45819 1.46194 1.47953 1.50654 1.56707 1.63532 1.65287 1.75806 1.76864 1.84631 22.39658 22.47627 22.53349 22.55263 22.58281 22.60677 22.60935 22.63446 22.63569 22.65583 22.65744 22.66260 22.67333 22.68487 22.70195 22.70783 22.71445 22.73052 22.75744 22.76966 22.77982 22.80104 41.53596 41.57632 41.58706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O 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 H H H -0.458275 -0.226845 -0.443975 0.362931 -0.099012 -0.192447 -0.078450 0.085249 -0.600624 -0.521923 0.263005 -0.084947 -0.539505 -0.498971 -0.822176 0.492856 -0.516496 -0.487937 0.156508 -0.829624 -0.742202 -0.671152 -0.452473 -0.049002 -0.770431 0.152074 0.248995 0.188090 0.231512 0.222227 0.214891 0.208332 0.225520 0.232406 0.215398 0.222515 0.207611 0.236659 0.222260 0.240402 0.206242 0.217183 0.208751 0.225298 0.226922 0.225558 0.221454 0.239193 0.208966 0.203816 0.228438 0.217897 0.223954 0.328454 0.197267 0.256476 0.252439 0.237817 0.330900 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 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 -0.129821 -0.226845 -0.113075 0.362931 0.053062 0.056548 0.109640 0.085249 -0.146885 -0.098699 0.263005 0.140572 -0.091702 -0.068845 -0.122855 0.492856 -0.093072 -0.279185 0.156508 -0.151846 -0.072589 -0.238898 -0.010621 0.148265 -0.023700 0.00000 5.51824111e-01 8.59652317e-01 -8.71399127e-01 2.96027524e+02 -1.99384429e+00 2.24911390e+02 3.46235611e-01 -1.68329034e+00 1.88689131e+02 -17.6984 -6.6330 -0.0006 -0.0003 0.0005 3.0929 30.5926 38.6184 49.1330 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 30.3242 38.3855 49.1197 63.9033 86.0455 97.8574 119.9082 163.1201 174.1786 179.2322 187.8293 191.5761 219.4050 221.5546 229.9974 243.3400 245.7534 267.2427 276.1673 283.2611 285.8114 293.2619 299.6364 313.9759 318.7347 323.8587 329.0466 353.4069 358.0322 379.9091 399.0100 409.4467 431.7708 438.9382 450.7146 458.2354 466.4176 482.5333 498.2836 527.6210 564.2512 570.6237 578.2125 591.8133 600.2734 615.4445 664.0799 696.1049 723.9167 787.1132 798.5452 811.5417 824.0727 839.1103 845.6879 877.7066 887.9566 891.9070 905.9444 918.4259 926.3441 937.3209 943.3576 949.2765 960.9806 977.4067 987.1126 989.9225 1000.9785 1005.9258 1018.4228 1022.0003 1027.1828 1033.3051 1066.0824 1069.4480 1074.0840 1089.4474 1102.0609 1111.5229 1114.5270 1119.3041 1129.1596 1135.2501 1140.4846 1148.9071 1151.6623 1165.5335 1170.5955 1185.5696 1191.7860 1197.5303 1211.4356 1220.6768 1244.0387 1248.8714 1252.6898 1265.0969 1271.4878 1276.8330 1282.5955 1291.5265 1294.3149 1297.7104 1309.2655 1316.8063 1320.6752 1327.1344 1333.2124 1335.2057 1340.5065 1345.2501 1350.3008 1357.6153 1364.7878 1366.7592 1386.1643 1392.1655 1404.4849 1404.9057 1434.3013 1435.2804 1454.6284 1458.3432 1458.9793 1461.0277 1463.2616 1468.5973 1472.9071 1474.7724 1475.9497 1483.3764 1488.0563 1490.0031 1494.9989 1615.5394 1683.7046 2854.1979 2916.2226 2921.4203 2930.6975 2961.2673 2961.4067 2973.0731 2976.1239 2976.5853 2983.9828 2984.9106 2990.6024 2992.2264 2993.7739 2998.1526 2998.7221 3003.2111 3017.5692 3027.4906 3035.1846 3048.6057 3054.4625 3058.5196 3070.8466 3076.3732 3079.0524 3081.9545 3083.8634 3084.6497 3100.9321 3107.4537 3125.3600 3551.8192 3553.2461 4.5787 3.4569 3.2364 3.2616 3.6583 5.4215 2.7533 3.2567 1.6689 3.0876 1.4606 1.5878 2.0167 1.4713 1.9101 1.7305 2.0988 2.9967 1.4782 2.3427 1.4895 2.0048 2.3869 1.2407 3.0467 2.8575 2.5920 2.8743 3.1401 3.1437 3.3253 3.6052 3.2228 3.3410 2.8706 2.2898 3.2940 3.9399 2.4619 2.9127 4.4567 3.3112 3.5521 2.8893 2.7719 3.6334 2.6602 3.2878 2.9023 2.2677 2.0546 1.6898 1.9034 2.4378 2.3185 2.1853 1.8484 1.6446 2.1482 2.0025 1.8525 1.8062 1.8701 2.2613 1.6685 2.1341 2.3050 2.1207 2.7137 2.2990 1.8657 2.0660 1.8943 1.9285 2.0214 2.6233 2.2066 1.9039 1.9143 2.3264 1.6846 1.8132 1.7625 1.9201 2.2363 1.8405 1.9253 1.9564 2.1289 1.8358 2.3227 1.6498 1.6249 1.8936 1.3997 1.3447 1.4756 1.4719 1.5034 1.3146 1.3151 1.3369 1.4948 1.5608 1.4100 1.3601 1.3899 1.4510 1.5168 1.3811 1.4501 1.6321 1.4555 1.5868 1.4429 1.2575 1.2283 1.2020 1.4131 1.3468 1.0886 1.0531 1.0670 1.0811 1.0883 1.0768 1.0567 1.0735 1.0698 1.0714 1.0772 1.0702 1.0728 1.0570 1.0610 7.7022 7.7762 1.0789 1.0809 1.0679 1.0838 1.0610 1.0615 1.0601 1.0802 1.0793 1.0440 1.0391 1.0573 1.0627 1.0353 1.0620 1.0630 1.0650 1.1012 1.1004 1.0956 1.1005 1.1021 1.1027 1.0981 1.0991 1.0944 1.0902 1.0981 1.0975 1.0991 1.0974 1.1032 1.0659 1.0653 0.0025 0.0030 0.0046 0.0078 0.0160 0.0306 0.0233 0.0511 0.0298 0.0584 0.0304 0.0343 0.0572 0.0426 0.0595 0.0604 0.0747 0.1261 0.0664 0.1108 0.0717 0.1016 0.1263 0.0721 0.1824 0.1766 0.1653 0.2115 0.2372 0.2673 0.3119 0.3561 0.3540 0.3793 0.3436 0.2833 0.4222 0.5405 0.3601 0.4777 0.8360 0.6352 0.6997 0.5962 0.5885 0.8109 0.6912 0.9386 0.8961 0.8278 0.7719 0.6557 0.7616 1.0113 0.9770 0.9919 0.8587 0.7708 1.0388 0.9952 0.9366 0.9350 0.9806 1.2006 0.9079 1.2012 1.3233 1.2244 1.6020 1.3706 1.1401 1.2714 1.1776 1.2132 1.3536 1.7677 1.4999 1.3314 1.3698 1.6935 1.2329 1.3384 1.3240 1.4580 1.7138 1.4314 1.5045 1.5658 1.7188 1.5203 1.9437 1.3940 1.4050 1.6624 1.2763 1.2357 1.3643 1.3880 1.4320 1.2627 1.2746 1.3138 1.4754 1.5487 1.4241 1.3895 1.4283 1.5058 1.5885 1.4507 1.5353 1.7402 1.5636 1.7231 1.5835 1.3840 1.3906 1.3726 1.6424 1.5662 1.3195 1.2782 1.3302 1.3547 1.3649 1.3543 1.3330 1.3641 1.3674 1.3729 1.3826 1.3875 1.3996 1.3827 1.3972 11.8441 12.9883 5.1786 5.4160 5.3699 5.4847 5.4820 5.4847 5.5210 5.6372 5.6343 5.4769 5.4544 5.5717 5.6057 5.4669 5.6247 5.6318 5.6594 5.9081 5.9423 5.9466 6.0263 6.0584 6.0776 6.1013 6.1285 6.1132 6.1010 6.1527 6.1525 6.2267 6.2432 6.3489 7.9229 7.9248 0.4743 0.9724 1.8416 0.5281 0.7022 2.0389 0.5939 3.1964 1.7764 0.2897 0.3431 0.3288 1.1674 1.8267 3.8547 0.3351 0.6820 2.7355 41.2093 18.2317 73.3005 13.0818 7.5522 108.0602 7.6044 6.5823 32.7520 3.0607 6.2648 0.9511 1.3742 1.8060 3.5977 4.6714 0.5767 2.6334 4.5115 6.1048 0.9300 1.7938 5.2193 10.7207 1.0346 3.3186 3.0015 4.9087 4.1553 0.8477 4.7540 2.3926 1.6281 9.5220 7.3825 2.1541 12.1843 4.4531 3.0798 0.9351 2.9937 4.5342 6.4445 3.9934 33.5195 38.0970 9.1711 20.6794 22.5819 27.8571 27.1308 3.7512 16.4660 4.8591 22.2849 6.5760 6.6908 3.9480 7.8437 21.7436 0.1404 14.7346 38.9927 2.1539 3.4057 1.8621 19.6871 20.5154 4.7371 94.7405 10.4368 5.1709 2.7236 21.3018 6.5880 3.4965 8.0955 6.5846 26.3274 6.5937 3.3704 2.3784 2.3727 0.5447 14.4273 7.8554 2.0502 0.5571 4.2300 1.4165 1.5192 15.9085 6.1936 18.3510 1.2625 6.8379 5.1326 69.2468 16.1686 10.8716 15.0778 28.2692 22.6101 16.3903 6.4516 11.0182 6.4319 1.1806 6.4772 8.7664 14.7503 13.2319 3.3491 25.0323 2.2303 0.2705 12.3778 76.2999 3.0393 35.6638 12.1816 42.0277 37.5106 3.2446 72.6608 25.4710 23.6021 2.1267 35.7202 16.9414 24.6521 24.2012 3.0858 42.5062 7.2804 51.3821 39.6631 4.1039 61.0506 43.1172 40.3962 51.5578 26.2059 29.2418 6.3535 38.6037 79.1728 6.2683 32.4305 13.5543 18.5801 3.3371 1.4506 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 1 1 1 -0.10 0.04 0.01 0.08 -0.04 0.10 0.02 0.00 0.23 0.01 0.00 -0.06 -0.01 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.11 -0.02 0.01 0.02 0.00 0.00 -0.04 -0.01 0.01 -0.11 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