Gaussian 09 GINC-KIMIK2158 CBGUSER 000010576 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:14,17,15,19,13,18,10,9,8,11,20,16,21,12,6,5,4,3,7,2,1/CRV:11.3,12.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s13;s12s15;s7;s12;s18;s16;s2s19s20;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7895.inp" -scrdir="/scratch/" chk=000010576.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010576 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 7 46 21 4 7 8 14 5 9 22 6 13 23 10 12 24 11 17 10 25 26 11 27 28 29 30 31 32 16 18 33 15 34 35 36 37 38 16 39 40 20 41 42 43 19 44 45 21 47 48 21 49 1.4252 0.9725 1.2289 1.5457 1.5623 1.5534 1.5397 1.542 1.5396 1.0996 1.5466 1.5358 1.1 1.5388 1.5624 1.0991 1.5383 1.5354 1.5292 1.0975 1.097 1.5316 1.0958 1.0946 1.0955 1.096 1.097 1.096 1.5225 1.5433 1.0994 1.5233 1.097 1.0967 1.0956 1.0951 1.0939 1.5078 1.0967 1.0975 1.3426 1.0954 1.0967 1.0936 1.5186 1.0956 1.0985 1.5063 1.0953 1.0954 1.4807 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 12 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 6 6 6 16 16 18 5 5 5 15 15 34 3 3 3 36 36 37 13 13 13 16 16 39 12 12 15 7 7 7 41 41 42 12 12 12 19 19 44 18 18 18 21 21 47 16 16 21 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 46 7 8 14 8 14 14 5 9 22 9 22 22 6 13 23 13 23 23 10 12 24 12 24 24 3 11 17 11 17 17 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 16 18 33 18 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 15 20 20 41 42 43 42 43 43 19 44 45 44 45 45 21 47 48 47 48 48 21 49 49 19 20 20 107.925 101.7552 110.5967 111.6713 111.3263 112.5951 108.7917 114.1904 104.2875 108.8177 115.577 106.7758 106.8588 113.4229 111.5133 106.657 110.4145 107.3497 107.1255 110.0005 111.4474 108.2386 111.9081 107.5881 107.4808 110.7247 110.0677 107.1766 103.5214 115.2172 110.0986 114.0015 109.915 110.6083 108.7515 107.4748 105.7287 106.7246 110.5088 112.56 110.8454 109.2605 106.9803 112.2993 110.2891 110.0661 107.4203 110.234 106.3282 106.4568 111.1784 112.3754 109.9571 110.9511 105.9763 111.4574 110.3284 108.4024 111.76 106.7131 107.9959 110.8993 110.6306 109.9294 109.2974 109.014 106.975 110.8282 111.8586 112.143 107.8735 107.5724 106.3126 111.8742 108.9059 109.4137 111.4526 108.4755 106.5636 116.0624 124.0011 119.9014 111.1347 110.4489 112.7065 105.5745 108.8519 107.8214 112.6859 110.1877 109.6683 108.4312 108.7627 106.9256 110.1451 111.3717 109.4412 108.6659 108.7691 108.3904 120.5983 122.2049 117.0499 122.0949 120.0707 117.6834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 13 13 13 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 12 12 12 24 24 24 5 5 5 10 10 10 24 24 24 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 11 11 11 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 18 18 33 33 6 6 6 16 16 16 33 33 33 5 5 5 34 34 34 35 35 35 13 13 39 39 40 40 12 12 15 15 12 12 12 44 44 44 45 45 45 18 18 47 47 48 48 16 16 49 49 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 3 11 17 5 9 22 5 9 22 5 9 22 1 11 17 1 11 17 1 11 17 10 25 26 10 25 26 10 25 26 36 37 38 36 37 38 36 37 38 6 13 23 6 13 23 6 13 23 11 27 28 11 27 28 11 27 28 10 12 24 10 12 24 10 12 24 15 34 35 15 34 35 15 34 35 8 29 30 8 29 30 8 29 30 16 18 33 16 18 33 16 18 33 9 31 32 9 31 32 9 31 32 41 42 43 41 42 43 41 42 43 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 15 20 15 20 15 20 19 44 45 19 44 45 19 44 45 16 39 40 16 39 40 16 39 40 12 20 12 20 12 20 21 49 21 49 21 47 48 21 47 48 21 47 48 2 20 2 20 2 20 2 19 2 19 171.8063 57.9552 -61.7705 165.9418 38.8719 -74.8911 47.5799 -79.49 166.7471 -73.7278 159.2023 45.4394 -158.128 -40.2031 80.056 -40.2896 77.6353 -162.1056 82.1922 -159.8829 -39.6238 -49.9585 -172.3422 71.281 -162.3146 75.3018 -41.075 73.0378 -49.3458 -165.7226 -172.2577 -51.8319 67.5072 -58.5031 61.9228 -178.7381 65.3937 -174.1804 -54.8413 -50.8317 -176.2374 67.1269 70.1619 -55.2438 -171.8795 -171.1462 63.448 -53.1876 -23.0917 -143.696 96.7633 -149.2966 90.099 -29.4417 92.0574 -28.547 -148.0876 52.8907 177.6128 -64.4009 178.8823 -56.3955 61.5908 -64.6654 60.0567 178.0431 -173.9271 64.6236 -53.3028 59.0148 -62.4345 179.6392 -57.5769 -179.0262 63.0475 -54.7756 -174.5509 68.4389 -179.2321 60.9925 -56.0176 62.92 -56.8554 -173.8655 49.5074 174.2856 -67.6488 173.1539 -62.068 55.9977 -68.9341 55.8441 173.9097 144.8437 25.0999 -93.5011 26.4622 -93.2815 148.1175 -97.2213 143.0349 24.4339 -56.2551 60.5752 -178.7542 67.4544 -175.7153 -55.0447 -175.9609 -59.1306 61.54 55.0338 176.4656 -68.0865 178.0532 -60.5149 54.933 -67.93 53.5018 168.9497 -2.3036 118.2295 -124.8605 118.085 -121.3818 -4.4719 -124.2646 -3.7315 113.1785 -46.9753 135.1889 -170.9482 11.216 71.2005 -106.6353 -166.6833 72.0645 -45.3757 -42.0783 -163.3305 79.2293 75.0017 -46.2504 -163.6906 -54.8906 -178.5379 65.3452 67.3387 -56.3087 -172.4256 -176.0558 60.2968 -55.82 49.9364 -132.1333 172.1382 -9.9315 -70.8459 107.0844 5.441 -179.0961 -172.3162 3.1466 55.9565 -64.6828 175.4894 178.2032 57.564 -62.2638 -65.8649 173.4958 53.6681 144.7307 -39.7367 -93.0177 82.515 24.7902 -159.6772 -174.8384 9.5347 9.4718 -166.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14983 LenP2D= 48148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.65D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00285 0.00310 0.00329 0.00462 0.00515 0.00551 0.00632 0.00848 0.00959 0.01123 0.01177 0.01397 0.01644 0.01973 0.02244 0.02408 0.02704 0.02772 0.03140 0.03309 0.03520 0.03710 0.03836 0.03955 0.03982 0.04288 0.04400 0.04548 0.04602 0.04691 0.04722 0.04794 0.04835 0.04948 0.05041 0.05228 0.05238 0.05310 0.05319 0.05372 0.05472 0.05488 0.05560 0.05584 0.05671 0.05784 0.05929 0.06038 0.06076 0.06408 0.07090 0.07300 0.07393 0.07560 0.08055 0.08084 0.08228 0.08269 0.08437 0.08534 0.08846 0.09395 0.09469 0.09900 0.10186 0.11489 0.11646 0.11738 0.12415 0.13591 0.14490 0.14659 0.15687 0.15981 0.15995 0.16000 0.16006 0.16030 0.16212 0.16397 0.16521 0.17679 0.17837 0.18838 0.19133 0.20313 0.22022 0.23435 0.24175 0.24886 0.25484 0.25762 0.26653 0.26924 0.27048 0.27252 0.27634 0.27811 0.28694 0.28851 0.28937 0.29058 0.29113 0.29328 0.29399 0.29742 0.30580 0.31336 0.32882 0.33696 0.33749 0.33771 0.33837 0.33888 0.33961 0.33977 0.34022 0.34043 0.34049 0.34060 0.34068 0.34126 0.34141 0.34150 0.34156 0.34172 0.34182 0.34197 0.34221 0.34247 0.34261 0.34351 0.34412 0.34513 0.35060 0.35858 0.39648 0.52846 0.54679 0.87915 RFO step: Lambda=-1.03524882D-06. 1 2 3 0.00148590 0.00000299 0.00000000 0.00000271 0.00000021 0.00000021 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 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 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 2.80396 1.87202 2.39956 2.95561 2.97280 2.95050 2.91893 2.93473 2.95867 2.10008 2.93424 2.91888 2.10634 2.92770 2.96616 2.10317 2.95080 2.91779 2.92016 2.08729 2.09127 2.95031 2.08706 2.08830 2.09009 2.09822 2.08780 2.08955 2.88974 2.93306 2.10986 2.92370 2.09318 2.09398 2.08908 2.08917 2.08701 2.86700 2.08899 2.10218 2.59385 2.08453 2.09382 2.08842 2.91503 2.08746 2.09588 2.88814 2.09854 2.08635 2.79063 2.07465 1.89112 1.77740 1.91131 1.97763 1.91301 1.96571 1.91432 1.99347 1.83138 1.88121 2.01663 1.85404 1.88127 1.97050 1.94707 1.86912 1.93466 1.86551 1.87105 1.91625 1.95539 1.88749 1.94820 1.88847 1.86520 1.87435 1.95959 1.89228 1.81202 1.99062 1.93483 1.97860 1.89904 1.91642 1.92668 1.89153 1.84702 1.85263 1.93540 1.93892 1.95190 1.92606 1.86038 1.95931 1.92663 1.89848 1.88995 1.93111 1.85567 1.85399 1.89580 1.94760 1.93618 1.95669 1.87361 1.95421 1.93840 1.85842 1.94773 1.86517 1.89521 1.93462 1.91673 1.92137 1.91023 1.91214 1.86752 1.92062 1.95460 1.94583 1.89104 1.87753 1.87141 1.96616 1.93969 1.88309 1.92367 1.88523 1.86167 2.03816 2.13717 2.10708 1.94124 1.91771 1.95215 1.88620 1.89430 1.86967 1.97372 1.91955 1.89203 1.90804 1.90168 1.86557 1.94631 1.91884 1.95221 1.87723 1.89934 1.86668 2.15659 2.10367 2.02105 2.13227 2.12811 2.02137 -3.05178 1.25035 -0.89322 2.89096 0.66502 -1.33656 0.86677 -1.35916 2.92244 -1.27653 2.78072 0.77914 -2.78419 -0.70573 1.40182 -0.76125 1.31721 -2.85843 1.37505 -2.82968 -0.72214 -0.90282 -3.05369 1.21549 -2.83893 1.29338 -0.72062 1.27764 -0.87322 -2.88723 -2.92798 -0.82349 1.27342 -0.92199 1.18250 -3.00378 1.21357 -2.96512 -0.86822 -0.91115 -3.10351 1.13741 1.21597 -0.97639 -3.01865 -2.98230 1.10852 -0.93374 -0.37380 -2.49729 1.72036 -2.58555 1.57415 -0.49139 1.62773 -0.49575 -2.56129 0.92899 3.10406 -1.12801 3.12803 -0.98009 1.07102 -1.12169 1.05338 3.10449 -3.05918 1.11109 -0.94079 1.01196 -1.10095 3.13036 -1.01809 -3.13100 1.10031 -0.96714 -3.07756 1.17588 3.13682 1.02640 -1.00335 1.08926 -1.02116 -3.05091 0.84304 3.03336 -1.18958 3.00028 -1.09258 0.96766 -1.22134 0.96898 3.02921 2.50250 0.41876 -1.64333 0.48341 -1.60033 2.62077 -1.66130 2.53814 0.47606 -0.97732 1.11046 -3.09866 1.10977 -3.08563 -1.01157 -3.13582 -1.04804 1.02603 0.98654 3.11795 -1.13795 3.12214 -1.02964 0.99764 -1.14568 0.98573 3.01301 -0.06996 1.98718 -2.20155 2.04293 -2.18311 -0.08866 -2.17247 -0.11533 1.97912 -0.77727 2.40628 -2.96245 0.22110 1.25128 -1.84836 -2.94536 1.19929 -0.83468 -0.75143 -2.88996 1.35925 1.30001 -0.83852 -2.87250 -0.92156 -3.09017 1.15778 1.19519 -0.97342 -3.00865 -3.04538 1.06919 -0.96604 0.82368 -2.35910 3.00109 -0.18169 -1.25441 1.84599 0.11657 -3.09362 -2.98144 0.09155 0.95932 -1.12123 3.09084 3.10425 1.02370 -1.04742 -1.14588 3.05675 0.98563 2.57920 -0.61890 -1.59888 1.48621 0.41749 -2.78060 -3.10566 0.09229 0.10156 -2.98368 -0.00034 0.00008 0.00007 0.00005 0.00018 -0.00005 0.00000 0.00001 0.00012 0.00005 0.00003 0.00004 0.00004 0.00000 -0.00005 0.00007 0.00018 0.00009 0.00008 0.00002 0.00003 0.00000 0.00001 0.00004 0.00003 0.00004 0.00005 0.00003 0.00000 0.00002 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-0.00014 0.00030 -0.00009 0.00045 -0.00055 -0.00005 0.00000 0.00010 -0.00016 0.00010 0.00001 0.00007 0.00024 -0.00027 0.00006 -0.00011 0.00001 -0.00015 -0.00018 0.00031 -0.00009 -0.00010 0.00022 0.00041 -0.00049 -0.00024 0.00011 0.00023 -0.00004 0.00010 0.00002 0.00013 0.00006 -0.00028 -0.00005 -0.00010 -0.00004 0.00010 0.00000 0.00007 -0.00003 0.00048 -0.00008 -0.00053 0.00000 0.00022 -0.00009 -0.00017 0.00029 -0.00003 -0.00012 -0.00004 0.00008 -0.00025 0.00016 0.00009 0.00011 -0.00023 0.00010 0.00006 0.00001 -0.00005 0.00036 -0.00018 -0.00004 -0.00022 -0.00003 0.00011 0.00022 0.00004 -0.00022 -0.00009 -0.00004 0.00009 0.00028 0.00022 -0.00047 0.00023 0.00008 -0.00030 0.00682 0.00699 0.00757 -0.00038 -0.00079 -0.00065 -0.00015 -0.00056 -0.00042 0.00079 0.00038 0.00052 0.00166 0.00146 0.00098 0.00179 0.00159 0.00111 0.00178 0.00159 0.00110 -0.00049 -0.00025 -0.00032 -0.00094 -0.00070 -0.00077 -0.00172 -0.00149 -0.00155 0.00025 0.00054 0.00000 0.00111 0.00140 0.00086 0.00102 0.00130 0.00076 0.00093 0.00087 0.00102 0.00137 0.00132 0.00146 0.00125 0.00119 0.00134 0.00003 -0.00021 -0.00021 -0.00035 -0.00060 -0.00060 -0.00020 -0.00045 -0.00045 -0.00086 -0.00065 -0.00078 -0.00054 -0.00032 -0.00045 -0.00101 -0.00080 -0.00093 0.00078 0.00087 0.00088 0.00048 0.00057 0.00058 0.00083 0.00092 0.00092 0.00034 0.00068 0.00033 0.00017 0.00050 0.00015 0.00021 0.00055 0.00020 0.00030 0.00048 0.00051 0.00067 0.00085 0.00088 0.00055 0.00073 0.00076 -0.00157 -0.00166 -0.00116 -0.00148 -0.00157 -0.00107 -0.00167 -0.00176 -0.00126 0.00164 0.00163 0.00148 0.00217 0.00217 0.00202 0.00197 0.00196 0.00181 0.00035 -0.00003 0.00013 0.00020 -0.00018 -0.00002 0.00018 -0.00020 -0.00004 0.00082 0.00053 0.00070 0.00119 0.00089 0.00107 0.00116 0.00087 0.00105 -0.00021 -0.00009 -0.00037 -0.00024 -0.00017 -0.00004 0.00084 0.00101 0.00100 0.00104 0.00121 0.00120 0.00070 0.00087 0.00086 -0.00053 -0.00047 -0.00070 -0.00065 -0.00058 -0.00082 -0.00064 -0.00058 -0.00082 0.00028 0.00016 0.00044 0.00032 0.00045 0.00033 -0.00086 -0.00033 -0.00073 -0.00019 -0.00077 -0.00082 -0.00083 -0.00091 -0.00097 -0.00097 -0.00093 -0.00098 -0.00098 -0.00043 -0.00015 -0.00031 -0.00003 -0.00027 0.00001 0.00134 0.00105 0.00080 0.00052 2.80289 1.87204 2.39940 2.95568 2.97332 2.95016 2.91901 2.93480 2.95885 2.10018 2.93433 2.91898 2.10641 2.92767 2.96587 2.10332 2.95150 2.91806 2.92044 2.08736 2.09134 2.95033 2.08710 2.08841 2.09018 2.09828 2.08795 2.08967 2.88980 2.93322 2.11003 2.92379 2.09331 2.09409 2.08917 2.08915 2.08719 2.86734 2.08908 2.10227 2.59370 2.08465 2.09396 2.08839 2.91529 2.08753 2.09596 2.88847 2.09853 2.08650 2.79093 2.07480 1.89182 1.77796 1.91134 1.97680 1.91256 1.96674 1.91402 1.99359 1.83153 1.88097 2.01679 1.85389 1.88117 1.97072 1.94733 1.86917 1.93441 1.86546 1.87079 1.91654 1.95535 1.88729 1.94822 1.88835 1.86521 1.87437 1.95945 1.89258 1.81193 1.99107 1.93428 1.97855 1.89904 1.91653 1.92653 1.89162 1.84703 1.85270 1.93564 1.93865 1.95196 1.92594 1.86040 1.95916 1.92645 1.89878 1.88986 1.93100 1.85590 1.85439 1.89531 1.94737 1.93628 1.95693 1.87356 1.95431 1.93842 1.85855 1.94780 1.86489 1.89516 1.93452 1.91669 1.92148 1.91023 1.91222 1.86749 1.92110 1.95452 1.94530 1.89105 1.87775 1.87132 1.96599 1.93999 1.88306 1.92355 1.88519 1.86175 2.03791 2.13733 2.10717 1.94135 1.91748 1.95224 1.88626 1.89431 1.86962 1.97408 1.91937 1.89199 1.90782 1.90165 1.86568 1.94653 1.91888 1.95199 1.87714 1.89930 1.86677 2.15687 2.10389 2.02058 2.13250 2.12819 2.02108 -3.04496 1.25734 -0.88565 2.89058 0.66424 -1.33721 0.86662 -1.35972 2.92202 -1.27574 2.78110 0.77966 -2.78253 -0.70426 1.40279 -0.75946 1.31881 -2.85732 1.37683 -2.82809 -0.72104 -0.90331 -3.05394 1.21517 -2.83987 1.29268 -0.72139 1.27592 -0.87471 -2.88878 -2.92772 -0.82295 1.27342 -0.92087 1.18390 -3.00292 1.21459 -2.96382 -0.86746 -0.91023 -3.10264 1.13843 1.21734 -0.97507 -3.01719 -2.98106 1.10972 -0.93241 -0.37377 -2.49750 1.72015 -2.58591 1.57354 -0.49199 1.62753 -0.49620 -2.56174 0.92813 3.10342 -1.12879 3.12749 -0.98041 1.07057 -1.12270 1.05258 3.10356 -3.05840 1.11196 -0.93991 1.01244 -1.10038 3.13094 -1.01726 -3.13008 1.10123 -0.96680 -3.07688 1.17621 3.13699 1.02691 -1.00319 1.08947 -1.02061 -3.05071 0.84335 3.03384 -1.18907 3.00096 -1.09173 0.96854 -1.22079 0.96971 3.02997 2.50093 0.41710 -1.64448 0.48193 -1.60191 2.61970 -1.66297 2.53638 0.47480 -0.97568 1.11209 -3.09718 1.11195 -3.08347 -1.00955 -3.13385 -1.04608 1.02784 0.98690 3.11792 -1.13782 3.12234 -1.02982 0.99762 -1.14550 0.98553 3.01297 -0.06914 1.98771 -2.20085 2.04412 -2.18222 -0.08759 -2.17131 -0.11446 1.98016 -0.77748 2.40620 -2.96282 0.22086 1.25111 -1.84840 -2.94452 1.20030 -0.83368 -0.75038 -2.88875 1.36046 1.30071 -0.83765 -2.87163 -0.92209 -3.09064 1.15708 1.19454 -0.97400 -3.00947 -3.04602 1.06861 -0.96686 0.82396 -2.35895 3.00154 -0.18137 -1.25397 1.84631 0.11571 -3.09396 -2.98217 0.09136 0.95856 -1.12206 3.09001 3.10334 1.02273 -1.04839 -1.14680 3.05577 0.98465 2.57876 -0.61905 -1.59919 1.48619 0.41722 -2.78059 -3.10432 0.09334 0.10237 -2.98316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000037 0.007719 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.801425e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 7 46 21 4 7 8 14 5 9 22 6 13 23 10 12 24 11 17 10 25 26 11 27 28 29 30 31 32 16 18 33 15 34 35 36 37 38 16 39 40 20 41 42 43 19 44 45 21 47 48 21 49 1.4838 0.9906 1.2698 1.564 1.5731 1.5613 1.5446 1.553 1.5657 1.1113 1.5527 1.5446 1.1146 1.5493 1.5696 1.113 1.5615 1.544 1.5453 1.1045 1.1066 1.5612 1.1044 1.1051 1.106 1.1103 1.1048 1.1057 1.5292 1.5521 1.1165 1.5472 1.1077 1.1081 1.1055 1.1055 1.1044 1.5171 1.1054 1.1124 1.3726 1.1031 1.108 1.1051 1.5426 1.1046 1.1091 1.5283 1.1105 1.104 1.4767 1.0979 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 13 5 5 5 10 10 12 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 6 6 6 16 16 18 5 5 5 15 15 34 3 3 3 36 36 37 13 13 13 16 16 39 12 12 15 7 7 7 41 41 42 12 12 12 19 19 44 18 18 18 21 21 47 16 16 21 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 46 7 8 14 8 14 14 5 9 22 9 22 22 6 13 23 13 23 23 10 12 24 12 24 24 3 11 17 11 17 17 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 16 18 33 18 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 15 20 20 41 42 43 42 43 43 19 44 45 44 45 45 21 47 48 47 48 48 21 49 49 19 20 20 108.353 101.8374 109.5097 113.3099 109.6076 112.6269 109.6824 114.2174 104.9302 107.7851 115.5444 106.2284 107.7886 112.9015 111.5588 107.0926 110.8477 106.8859 107.2032 109.7928 112.0356 108.145 111.6234 108.2012 106.8678 107.3922 112.2762 108.4196 103.8212 114.0541 110.8576 113.3653 108.807 109.8029 110.3908 108.3764 105.8262 106.1476 110.8901 111.0919 111.8358 110.3549 106.5921 112.26 110.3879 108.7746 108.2861 110.6442 106.3222 106.2256 108.6216 111.5895 110.9347 112.1103 107.3498 111.9679 111.0621 106.4797 111.5968 106.8664 108.5876 110.8456 109.8207 110.0864 109.4481 109.5576 107.0011 110.0432 111.9905 111.488 108.3487 107.5747 107.224 112.6528 111.1362 107.8932 110.2183 108.0155 106.6659 116.7781 122.451 120.7267 111.225 109.8768 111.8497 108.0711 108.5354 107.1239 113.0859 109.9822 108.4053 109.3225 108.9582 106.8893 111.5155 109.9414 111.8534 107.5575 108.8242 106.9529 123.5637 120.5311 115.7976 122.1698 121.9318 115.8162 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 46 46 46 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 13 13 13 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 12 12 12 24 24 24 5 5 5 10 10 10 24 24 24 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 11 11 11 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 18 18 33 33 6 6 6 16 16 16 33 33 33 5 5 5 34 34 34 35 35 35 13 13 39 39 40 40 12 12 15 15 12 12 12 44 44 44 45 45 45 18 18 47 47 48 48 16 16 49 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 3 11 17 5 9 22 5 9 22 5 9 22 1 11 17 1 11 17 1 11 17 10 25 26 10 25 26 10 25 26 36 37 38 36 37 38 36 37 38 6 13 23 6 13 23 6 13 23 11 27 28 11 27 28 11 27 28 10 12 24 10 12 24 10 12 24 15 34 35 15 34 35 15 34 35 8 29 30 8 29 30 8 29 30 16 18 33 16 18 33 16 18 33 9 31 32 9 31 32 9 31 32 41 42 43 41 42 43 41 42 43 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 15 20 15 20 15 20 19 44 45 19 44 45 19 44 45 16 39 40 16 39 40 16 39 40 12 20 12 20 12 20 21 49 21 49 21 47 48 21 47 48 21 47 48 2 20 2 20 2 20 2 19 2 -174.8543 71.64 -51.1775 165.6397 38.1029 -76.5791 49.6625 -77.8743 167.4436 -73.1398 159.3234 44.6413 -159.5221 -40.4351 80.3181 -43.6163 75.4706 -163.7761 78.7843 -162.1288 -41.3755 -51.728 -174.9636 69.6424 -162.659 74.1054 -41.2886 73.2035 -50.0321 -165.4262 -167.7607 -47.1823 72.9615 -52.8259 67.7524 -172.1038 69.5326 -169.8891 -49.7453 -52.2052 -177.8181 65.1687 69.6701 -55.9428 -172.9561 -170.8735 63.5137 -53.4996 -21.4174 -143.084 98.5693 -148.1414 90.192 -28.1547 93.2622 -28.4044 -146.7511 53.2274 177.8497 -64.6304 179.2227 -56.1549 61.365 -64.2681 60.3542 177.8741 -175.2783 63.6606 -53.903 57.9811 -63.08 179.3564 -58.3321 -179.3932 63.0432 -55.4131 -176.3311 67.3729 179.7265 58.8085 -57.4875 62.4097 -58.5083 -174.8043 48.3029 173.799 -68.158 171.9035 -62.6004 55.4426 -69.9778 55.5183 173.5612 143.3825 23.993 -94.1556 27.6972 -91.6923 150.1591 -95.1857 145.4248 27.2762 -55.9965 63.6246 -177.5402 63.5853 -176.7936 -57.9584 -179.6694 -60.0483 58.7869 56.5247 178.6455 -65.1999 178.8852 -58.994 57.1605 -65.6428 56.478 172.6325 -4.0082 113.8572 -126.1398 117.0515 -125.083 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 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4.661772 4.652011 5.228787 6.300965 5.472434 4.291307 3.690064 7.299803 6.464054 5.939147 2.549875 2.371094 3.773253 8.282333 7.443635 0.000000 2.733930 11.823242 3.563990 4.050807 5.592741 6.387333 2.185183 4.733744 3.877556 6.090049 2.798358 7.904314 6.406407 4.035030 7.885791 8.487618 1.108003 8.859980 10.325184 9.745039 10.657736 3.831859 5.915488 6.415193 4.922216 4.773759 4.078533 4.846416 6.885331 6.433449 3.554409 2.452586 8.111504 6.431694 6.193640 4.025035 3.833550 5.127173 8.571817 8.085311 1.789615 0.000000 3.434535 10.746852 2.879987 2.878348 4.322050 5.426897 2.208057 4.367983 3.136491 5.406650 2.817211 6.823877 5.001750 3.201591 6.445051 7.235823 1.105147 7.992855 9.359938 8.528182 9.570844 2.292451 4.523073 5.623693 4.824170 4.634769 3.184925 4.231151 6.375704 5.625218 3.862497 2.780923 6.950573 5.206338 4.630468 3.632256 2.694400 4.173177 7.102448 6.540809 1.792542 1.780479 0.000000 6.946963 4.547304 5.378480 5.390200 4.337876 2.887504 6.678206 4.232164 5.976513 2.807163 6.708249 2.191129 5.093740 5.857635 4.767865 3.488657 7.978277 1.104635 2.174250 3.921817 3.487756 6.308996 4.504013 3.189747 4.645731 4.446385 6.817959 5.367585 2.174108 3.013772 6.458695 7.781015 2.439681 5.309021 6.125045 6.368165 6.708802 5.192746 5.628128 5.044766 8.225769 8.842315 8.096763 0.000000 7.031619 3.801533 5.498861 5.151037 4.135042 2.695570 6.592345 4.458764 5.320991 3.284963 6.208801 2.173972 4.497191 6.361958 4.252176 2.928758 7.933226 1.109092 2.172839 3.127971 2.821455 6.121235 4.684430 2.391190 5.146502 4.304342 6.030610 4.475473 2.822979 3.930124 5.896727 7.188019 3.077962 4.362238 5.603502 7.000948 7.126362 5.917015 4.907374 4.897986 8.407745 8.688790 7.956442 1.778248 0.000000 0.990630 11.421870 3.329238 4.433922 5.792930 6.003510 2.026977 3.713062 4.223284 5.256741 2.795864 7.536021 6.935752 4.001058 8.282366 8.460233 2.553004 8.121771 9.660735 9.652069 10.265432 4.780275 6.191836 5.940324 3.501248 3.570320 4.920387 4.807875 5.736528 5.718102 2.791474 3.012503 7.789021 6.893124 7.101029 3.615165 4.423516 4.967646 9.117128 8.565758 2.837179 2.407807 3.599198 7.875847 7.868617 0.000000 9.125920 2.964589 7.191761 6.829828 5.414647 4.353594 8.614008 6.368736 7.534868 4.839603 8.586798 2.869385 5.625054 7.477845 4.609635 3.237323 9.738527 2.186594 1.110499 2.988737 2.143129 7.534882 5.360945 4.758114 6.898171 6.673406 8.143535 6.935459 4.542890 4.751846 8.508729 9.600369 2.793763 5.974142 6.567628 8.156960 8.110731 6.643884 5.175851 4.692175 9.974935 10.680585 9.631104 2.504743 3.094829 10.070195 0.000000 9.295716 2.598226 7.660637 7.341791 6.081648 4.764190 8.912930 6.606425 7.723783 5.207407 8.671094 3.546206 6.275963 8.226225 5.461538 3.947402 10.202195 2.205970 1.104047 3.442032 2.154912 8.204431 6.315678 4.783185 7.121829 6.636483 8.373240 6.926776 4.625796 5.442826 8.385190 9.667783 3.931662 6.326045 7.329460 8.836539 8.973098 7.536267 5.936521 5.852563 10.555604 11.036700 10.189513 2.539059 2.513331 10.183469 1.779640 0.000000 9.573419 2.629725 7.426912 6.306198 4.916900 4.616311 8.574891 7.174565 6.589177 6.011919 8.045853 3.544615 4.003958 8.065971 2.731047 2.149513 9.449741 3.952998 3.524298 1.097859 2.190241 6.749325 5.233259 4.607203 8.124999 7.226886 6.673432 5.969253 6.209563 6.283646 8.202524 8.771179 4.091359 4.006619 4.720905 9.047950 8.338699 7.552906 2.361111 3.356833 9.990573 10.267688 8.979024 5.017598 4.116405 10.366107 3.907708 4.322590 0.000000 0.7866869 0.1559936 0.1454432 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= 258 258 258 258 258 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14928 LenP2D= 47889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.80D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.547235581514 -889.734027479026 -0.186791897512 -889.960903632535 -0.226876153509 -887.081585383685 2.879318248850 -889.740002431637 -2.658417047952 -890.045748182975 -0.305745751339 -890.059303428941 -0.013555245966 -890.059986694037 -0.000683265096 -890.060145956242 -0.000159262205 -890.060149005069 -0.000003048826 -890.060114084386 0.000034920683 -890.060115125430 -0.000001041044 -890.060114998913 0.000000126516 -890.060115203572 -0.000000204659 -890.060115211808 -0.000000008236 -890.060115212344 -0.000000000536 -890.060115212551 -0.000000000207 -890.060115212566 -0.000000000015 -890.060115212618 -0.000000000052 -890.060115213 19 8.865944300151e+02 -5.706474452862e+03 2.112194116173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285968. IVT= 235704 IEndB= 235704 NGot= 2818572288 MDV= 2187803269 LenX= 2187803269 LenY= 2187732072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02572091e+00 -4.87012839e-01 -5.01657882e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000828477 0.035258351 -0.006339764 -0.054032335 -0.002255364 0.027326095 0.003634348 0.005034486 -0.012433151 -0.005904313 0.003138585 0.002450855 0.000755109 -0.001266652 0.005522383 0.001258066 -0.000981614 -0.009623104 -0.002722299 -0.015651304 0.001907318 0.003494902 -0.000845676 0.003166616 -0.005214501 -0.009496098 0.006713167 -0.001960660 -0.001785749 0.001168325 -0.001127615 -0.006431110 0.008818833 -0.000463585 0.000229697 0.011889078 0.006658400 0.001311131 -0.003462701 0.001846101 -0.000306054 0.000863436 -0.002888500 -0.001452576 0.003213716 0.021815268 -0.006979663 -0.010542856 -0.000257268 -0.000489696 -0.006617682 0.005768126 0.001236031 -0.005978765 0.002277017 0.003256981 0.006448282 -0.013986733 0.017324797 0.005055084 0.028683057 -0.010984372 -0.018583188 0.002730876 -0.003667165 -0.005848112 -0.001317151 0.001145794 -0.008658439 -0.001481426 -0.001460988 0.008220636 0.005300095 0.002537145 -0.000842945 0.002251809 -0.001236063 0.007070528 -0.002319296 -0.005898862 0.001671599 -0.007319883 0.000847810 0.001799074 -0.003898890 0.005485284 0.002325766 -0.001690949 0.000095612 -0.008822665 0.000365603 0.007505913 0.001005770 0.006360317 -0.003633128 0.001234238 0.002937639 0.001317520 -0.009551318 0.000637393 0.000089824 0.006697274 0.004761419 -0.005989092 -0.001994946 0.004039126 0.005119557 -0.000540337 0.003322820 -0.005680792 -0.002047585 -0.006566175 0.002272443 -0.002430886 -0.006589434 -0.003104605 0.000957391 0.001850100 0.000194608 -0.008959713 -0.000431372 0.002600395 -0.006062392 0.003121619 -0.002269168 0.007115528 -0.001994925 -0.006791285 -0.002126509 0.004383497 0.004921926 -0.001572199 0.002457386 -0.001134749 0.005946087 0.012651679 0.000497073 0.009299231 -0.001809052 0.001122924 -0.008009986 -0.006419624 0.003646247 0.000499942 -0.003794261 -0.006398309 0.002662992 0.054032335 0.008474801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.074925335599 -890.074997959490 -0.000072623890 -890.074993195165 0.000004764325 -890.074999099084 -0.000005903919 -890.074907236174 0.000091862910 -890.074907679750 -0.000000443576 -890.074907531660 0.000000148090 -890.074908124973 -0.000000593313 -890.074908207685 -0.000000082712 -890.074908209017 -0.000000001332 -890.074908209342 -0.000000000325 -890.074908209374 -0.000000000032 -890.074908209359 0.000000000015 -890.074908209 13 8.854001041193e+02 -5.668268865795e+03 2.093824144738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285968. IVT= 235704 IEndB= 235704 NGot= 2818572288 MDV= 2187803269 LenX= 2187803269 LenY= 2187732072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754629 -18.735166 -9.971171 -9.955225 -9.930036 -9.916416 -9.907214 -9.906786 -9.905179 -9.903214 -9.900882 -9.900199 -9.899141 -9.898775 -9.896909 -9.893975 -9.891632 -9.890599 -9.890540 -9.882826 -9.878755 -0.926796 -0.923297 -0.791422 -0.770560 -0.729027 -0.719375 -0.692191 -0.676112 -0.666948 -0.645995 -0.642157 -0.596792 -0.589146 -0.571843 -0.553448 -0.540332 -0.526234 -0.507865 -0.492880 -0.466537 -0.455305 -0.440377 -0.427618 -0.421943 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0.62330 -0.40603 0.10152 -0.82050 0.45776 -0.01569 -0.14348 -0.08907 0.01239 -0.06691 0.12915 0.00953 -0.00793 -0.01281 0.00809 -0.00625 -0.00626 -0.07744 0.04418 0.00728 -0.01402 -0.03773 0.11367 -0.00969 -0.02652 0.00328 0.00018 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13235 0.85941 0.94332 0.92963 1.07884 1.08117 1.27603 0.29429 0.38862 0.47496 1.13255 0.85914 0.97647 0.86710 1.04630 1.34815 0.96639 0.24535 0.45551 0.34033 1.17438 0.81385 0.71935 0.54642 0.84714 0.86172 0.85856 -0.07318 -0.06099 -0.07876 1.17435 0.81391 0.71431 0.65360 0.86759 0.87727 0.86178 0.08395 0.10749 0.05361 1.17431 0.81397 0.71723 0.62058 0.86354 0.86151 0.89479 -0.00830 0.02094 0.15187 1.17434 0.81397 0.71982 0.58603 0.84470 0.86956 0.89525 0.00889 0.03170 0.12410 1.17456 0.81380 0.74258 0.49956 0.86232 0.73289 0.87912 0.05347 -0.03085 0.06033 1.17427 0.81410 0.71796 0.67498 0.86279 0.89254 0.90792 0.07926 0.15984 0.20910 1.17429 0.81419 0.71995 0.64076 0.87681 0.91096 0.86872 0.16822 0.22055 0.12000 1.17427 0.81412 0.71834 0.66275 0.87264 0.88525 0.90558 0.09505 0.17215 0.21445 1.17430 0.81413 0.72093 0.64661 0.87323 0.90485 0.88014 0.12642 0.22220 0.15666 1.17431 0.81391 0.71741 0.64901 0.87049 0.85974 0.89574 0.08024 0.00855 0.16033 1.17428 0.81416 0.72020 0.66037 0.85866 0.89005 0.91307 0.06850 0.15656 0.22305 1.17422 0.81423 0.72120 0.73916 0.92122 0.92117 0.87382 0.25648 0.25502 0.16744 1.17424 0.81413 0.71950 0.70048 0.88673 0.88865 0.90689 0.15703 0.16537 0.22283 1.17453 0.81381 0.76240 0.40433 0.91238 0.89782 0.71457 -0.14096 -0.19850 0.12271 1.17424 0.81422 0.72370 0.71296 0.88971 0.90787 0.91726 0.21186 0.23071 0.21491 1.17427 0.81420 0.72073 0.64288 0.85811 0.89828 0.90730 0.06152 0.19782 0.19316 1.17425 0.81413 0.72277 0.66233 0.87693 0.88761 0.92020 0.10280 0.16324 0.21708 1.17437 0.81393 0.74458 0.63317 0.90743 0.91928 0.79786 0.13363 0.20994 0.24322 1.17465 0.81389 0.79267 0.35155 0.83857 0.92697 0.69187 0.04797 0.03345 0.15022 0.51900 0.26730 0.51651 0.26531 0.51567 0.26707 0.51280 0.25604 0.51682 0.26633 0.51722 0.26292 0.51702 0.25713 0.51693 0.26277 0.51477 0.28861 0.51261 0.24652 0.51567 0.28296 0.50964 0.26277 0.51545 0.25261 0.51479 0.27358 0.50924 0.25111 0.51319 0.26905 0.51372 0.26852 0.51375 0.25151 0.50831 0.27418 0.51058 0.23919 0.51060 0.28311 0.51103 0.25908 0.51612 0.26179 0.51248 0.27395 0.49038 0.17898 0.50707 0.26822 0.50916 0.24769 0.51133 0.23193 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.458619 -0.237277 0.391505 -0.207868 -0.110444 -0.068358 0.212215 -0.492761 -0.514439 -0.514599 -0.519472 -0.229733 -0.478908 -0.843963 -0.635857 0.536920 -0.797436 -0.468273 -0.541328 -0.577420 0.178193 0.213702 0.218176 0.217253 0.231164 0.216858 0.219860 0.225844 0.220307 0.196613 0.240876 0.201370 0.227591 0.231939 0.211637 0.239652 0.217754 0.217762 0.234734 0.217509 0.250229 0.206293 0.229890 0.222088 0.213571 0.330646 0.224715 0.243148 0.256739 0.00000 2.33350271e+00 -5.31043866e-01 -5.20711051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9312 -1.3498 -1.3235 6.2251 -160.3774 -125.3973 -126.5971 -6.4665 12.9077 0.5235 -22.9201 12.0600 10.8602 -6.4665 12.9077 0.5235 334.0426 -9.6796 7.7257 -37.4564 -12.6065 -27.5008 0.9625 3.3119 0.5202 2.1953 -9428.4183 -1362.9522 -748.6496 17.9051 500.6782 6.2823 3.6080 8.3024 10.4104 -1534.0237 -1452.4899 -353.0875 8.9656 -9.0691 9.1526 0 -890.0749082 2.268E-9 8.294E-5 -17.0405507,8.9662926,8.074258,-4.8076772,9.5965839,0.3891868 C01 [X(C19H28O2)] 2.3335027 -0.5310439 -0.5207111 @ -0.000266072 -0.000311033 -0.000050484 -0.000055250 -0.000013612 0.000056813 0.000009062 0.000078926 -0.000122437 -0.000135800 0.000063044 -0.000053201 0.000046304 -0.000012395 0.000048113 -0.000028514 0.000045549 -0.000106718 0.000280146 0.000498966 0.000060121 0.000091752 -0.000065308 0.000030087 0.000095153 -0.000082424 0.000029603 -0.000093219 0.000020754 -0.000018401 -0.000128214 -0.000225594 0.000212302 0.000059621 -0.000011144 0.000135498 0.000012012 0.000028708 -0.000060209 -0.000024047 -0.000018419 -0.000014211 0.000001557 -0.000099063 0.000002058 -0.000100132 -0.000008002 0.000050864 0.000098007 -0.000075349 -0.000011698 0.000028609 0.000003831 -0.000031560 0.000038333 0.000074297 0.000051607 0.000188982 0.000189403 -0.000098812 -0.000108581 -0.000151052 -0.000025517 0.000024023 -0.000011650 -0.000054145 -0.000022428 0.000002661 -0.000043426 -0.000004242 -0.000025249 0.000070418 0.000011966 0.000013028 0.000008743 -0.000001510 -0.000018624 0.000036086 0.000005755 -0.000009237 0.000018218 -0.000044344 0.000036279 -0.000009792 -0.000020608 0.000008865 0.000039909 0.000023855 0.000001908 -0.000032932 -0.000006763 0.000058938 0.000008031 0.000055432 -0.000026483 -0.000039043 0.000019185 0.000001842 -0.000098420 -0.000000482 0.000001246 0.000046690 0.000012442 -0.000035845 -0.000018375 0.000036795 0.000015229 -0.000016597 -0.000015192 0.000014052 0.000012914 -0.000081048 0.000022199 0.000017139 -0.000045852 0.000005808 -0.000022058 0.000035108 0.000034877 -0.000066122 -0.000004325 0.000024309 -0.000002313 -0.000000261 -0.000020801 0.000052796 -0.000011891 -0.000005922 0.000002402 -0.000003994 0.000021527 -0.000021248 0.000012712 -0.000021034 0.000044785 0.000091473 0.000011066 0.000011552 0.000003256 -0.000009442 -0.000042823 -0.000016486 0.000045684 0.000011451 -0.000062285 -0.000065315 0.000002336 260.20209999999986 AuxInfo=1/0/N:14,17,15,19,13,18,10,9,8,11,20,16,21,12,6,5,4,3,7,2,1/CRV:11.3,12.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s13;s12s15;s7;s12;s18;s16;s2s19s20;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000010576 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:14,17,15,19,13,18,10,9,8,11,20,16,21,12,6,5,4,3,7,2,1/CRV:11.3,12.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s13;s12s15;s7;s12;s18;s16;s2s19s20;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32725.inp" -scrdir="/scratch/" chk=000010576-Freq.chk nprocshared=8 mem=21GB #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 000010576 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000473 0.000083 0.017799 0.003935 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.493971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.9697003076 266 616 266 79 79 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:14,17,15,19,13,18,10,9,8,11,20,16,21,12,6,5,4,3,7,2,1/CRV:11.3,12.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s13;s12s15;s7;s12;s18;s16;s2s19s20;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.580898 0.000000 2.464110 8.674141 0.000000 3.724676 7.896437 1.564043 0.000000 4.977995 6.506803 2.617387 1.552991 0.000000 5.118017 5.608702 3.068085 2.588347 1.552736 0.000000 1.483791 9.879196 1.573139 2.435251 3.869262 4.362449 0.000000 2.758148 7.965858 1.561335 2.552467 2.980859 2.569422 2.561449 0.000000 3.740473 8.144636 2.481799 1.565659 2.638183 3.264918 2.497621 3.116653 0.000000 4.296184 6.623865 2.596029 2.977621 2.537797 1.549274 3.939917 1.545280 3.781849 0.000000 2.529126 9.394292 2.467122 2.499673 3.861098 4.272710 1.561497 3.073248 1.561236 4.263466 0.000000 6.625402 4.280595 4.528542 3.982936 2.589111 1.569622 5.904745 3.963400 4.702054 2.579961 5.821001 0.000000 6.222240 6.063065 3.977799 2.561340 1.544605 2.550270 4.968334 4.413475 3.098737 3.913839 4.604870 3.017349 0.000000 3.173210 9.324448 1.544631 2.596933 3.280524 3.869050 2.594296 2.539330 3.868565 3.192972 3.860141 5.048837 4.671840 0.000000 7.496283 4.913230 5.162422 3.930116 2.545637 2.996999 6.341644 5.341550 4.569076 4.426499 6.053964 2.594347 1.547154 5.650331 0.000000 7.612125 3.658533 5.403731 4.448947 2.964568 2.568641 6.674155 5.134099 5.007418 3.935461 6.374347 1.529184 2.550198 5.975218 1.517149 0.000000 2.456311 11.005862 2.615127 3.157918 4.656414 5.507000 1.544030 3.945499 3.348077 5.201845 2.557176 6.983119 5.573708 2.970788 6.998537 7.598695 0.000000 7.218484 3.674004 5.466808 5.160963 3.957085 2.573675 6.747721 4.502097 5.643728 3.087589 6.584657 1.552106 4.406707 6.079437 3.938861 2.548460 8.005120 0.000000 8.754496 2.452495 6.925811 6.500348 5.151672 3.954820 8.242707 6.027413 6.993924 4.572045 8.042520 2.581887 5.295743 7.437420 4.412977 2.912736 9.448992 1.542565 0.000000 8.818864 2.403473 6.702823 5.740252 4.303214 3.755029 7.922694 6.304900 6.117071 5.055796 7.492339 2.544597 3.706860 7.325793 2.512732 1.372607 8.895644 2.865485 2.546037 0.000000 9.403724 1.269790 7.445700 6.709057 5.299219 4.381113 8.695307 6.763410 7.062994 5.398785 8.300790 3.013741 4.989805 8.059764 3.894887 2.511192 9.811025 2.538624 1.528338 1.476736 0.000000 4.185231 8.578287 2.177859 1.111313 2.147427 3.505472 2.773093 3.493727 2.179318 3.926963 3.003654 4.728555 2.783061 2.705495 4.168713 4.996659 2.911095 6.046372 7.295085 6.302564 7.402226 0.000000 5.335092 6.809237 2.873091 2.161418 1.114630 2.158431 4.286695 3.354770 3.556627 2.770900 4.620295 2.792397 2.155601 2.968010 2.736347 3.238144 4.879724 4.250508 5.328237 4.606898 5.575545 2.392167 0.000000 5.143480 5.514330 3.431590 2.852539 2.173937 1.112951 4.417814 2.814993 2.949151 2.171654 3.957902 2.171672 2.781497 4.551005 3.366287 2.861038 5.673289 2.736747 4.113703 3.815953 4.390160 3.862387 3.074531 0.000000 2.546397 8.730198 2.183972 3.505712 3.985842 3.525828 2.901767 1.104548 4.081139 2.190276 3.716949 4.765534 5.467262 2.682729 6.333997 6.057911 4.196811 5.133610 6.633530 7.203664 7.534775 4.319821 4.178606 3.820223 0.000000 2.759985 7.939838 2.198450 2.869528 3.401047 2.841175 2.652075 1.106650 2.840617 2.165827 2.641221 4.275022 4.617647 3.487820 5.619554 5.339340 4.180738 4.618373 6.157222 6.393204 6.809116 3.899681 4.049334 2.633975 1.763922 0.000000 4.578271 8.482838 3.379800 2.214541 3.154370 4.034216 3.239921 4.194518 1.104424 4.765731 2.222585 5.320056 3.124608 4.599236 4.641115 5.331473 3.678583 6.359608 7.598094 6.374727 7.464594 2.355614 4.028843 3.705798 5.153088 3.940507 0.000000 4.279491 7.333259 3.067678 2.217602 2.722426 2.876819 3.279252 3.174818 1.105083 3.572991 2.204292 4.216939 3.044236 4.523279 4.330584 4.501924 4.355502 4.954638 6.275073 5.470411 6.309231 3.051359 3.793546 2.224228 4.197927 2.659398 1.771438 0.000000 4.805531 6.376539 3.531933 3.984117 3.505136 2.194872 4.703446 2.164188 4.551223 1.106030 4.917566 2.819968 4.733926 4.150615 5.071240 4.276793 6.074613 2.721875 4.196334 5.181137 5.224513 4.986254 3.788731 2.501204 2.498011 2.451649 5.564984 4.143454 0.000000 4.729600 6.906078 2.901292 3.391160 2.823918 2.177239 4.391068 2.197853 4.514488 1.110330 4.998328 2.785817 4.239206 2.923110 4.573777 4.159992 5.451985 3.429023 4.742945 5.321058 5.657512 4.128068 2.596357 3.085195 2.524789 3.093707 5.432261 4.475581 1.773809 0.000000 2.547356 9.276129 2.961197 3.209469 4.344505 4.369328 2.181890 3.003211 2.211491 4.215224 1.104818 5.891232 5.142639 4.420855 6.483130 6.563034 3.425940 6.401909 7.880954 7.583741 8.226340 3.930233 5.173610 3.876652 3.540256 2.230383 2.988896 2.343415 4.635302 5.089641 0.000000 3.090639 10.247694 3.407421 3.309108 4.724142 5.284228 2.220711 4.159389 2.227029 5.360900 1.105740 6.806204 5.258463 4.649263 6.767767 7.224836 2.615857 7.606106 9.033138 8.311592 9.191953 3.532180 5.470513 4.922936 4.731011 3.713416 2.389941 2.923002 6.019999 6.068400 1.780978 0.000000 6.837535 4.794555 4.646005 4.264309 2.857744 2.168990 6.150631 4.187080 5.278140 2.740319 6.328654 1.116488 3.458725 4.813849 2.915751 2.139082 7.111548 2.181817 2.940166 3.141277 3.547421 4.867341 2.605519 3.070459 4.844769 4.746659 5.906409 4.981096 3.076963 2.478900 6.491344 7.329775 0.000000 6.258044 6.001518 4.278686 2.835617 2.184713 2.817260 5.026153 4.587457 2.771439 4.231407 4.323354 3.402969 1.107660 5.260453 2.182149 2.868747 5.736861 4.541694 5.449169 3.790804 5.025897 3.214640 3.082262 2.589581 5.687893 4.522218 2.679406 2.456871 4.920014 4.797160 4.747817 4.897062 4.111591 0.000000 6.464512 6.980432 4.252043 2.761728 2.188441 3.513969 5.088560 5.019318 3.337589 4.720415 4.793715 4.031001 1.108084 4.780771 2.183879 3.496138 5.384409 5.476395 6.320867 4.590849 5.951052 2.527312 2.509256 3.792813 6.034135 5.285504 3.074572 3.584307 5.641071 4.931845 5.519503 5.276036 4.302784 1.781153 0.000000 2.844168 10.145360 2.185973 3.538545 4.307965 4.691806 2.785532 2.858589 4.607480 3.729027 4.252344 5.875461 5.738370 1.105493 6.708858 6.928929 3.098442 6.740726 8.129979 8.255320 8.882076 3.685770 4.025877 5.312181 2.562200 3.766057 5.393123 5.249695 4.510838 3.436372 4.680308 4.987974 5.615894 6.267645 5.871164 0.000000 3.756422 9.845523 2.210653 2.784963 3.559048 4.502862 2.933503 3.514532 4.080074 4.111532 4.156701 5.625721 4.720175 1.105543 5.751669 6.336037 2.749034 6.819534 8.109021 7.708169 8.589552 2.429520 3.138424 5.188497 3.754758 4.368126 4.575646 4.903987 5.135549 3.811812 4.924553 4.753640 5.352867 5.379672 4.569734 1.792713 0.000000 4.071097 8.692019 2.203484 2.974767 3.106764 3.526155 3.556065 2.718582 4.406321 2.812901 4.659596 4.434997 4.531170 1.104400 5.233117 5.435997 4.052279 5.465506 6.726305 6.764904 7.422465 3.173023 2.522232 4.407570 2.869862 3.790795 5.156452 4.887328 3.750505 2.202713 5.131274 5.539788 4.007496 5.259342 4.750036 1.783008 1.779043 0.000000 8.383251 4.886498 6.103380 4.754215 3.513785 3.991108 7.165170 6.336551 5.181987 5.473857 6.725102 3.527420 2.202071 6.644779 1.105448 2.164019 7.746814 4.695823 4.935121 2.612144 4.087082 4.890722 3.764473 4.173021 7.360725 6.519747 5.053254 4.905334 6.072529 5.672085 7.170062 7.329140 3.910964 2.509929 2.546595 7.720264 6.661278 6.282955 0.000000 7.746621 5.421129 5.311339 4.207116 2.815028 3.432695 6.600176 5.604717 5.144575 4.641710 6.555335 2.930433 2.165356 5.488994 1.112425 2.140832 7.122107 4.361576 4.755402 3.123487 4.389209 4.272514 2.542948 4.074179 6.505661 6.076093 5.242974 5.081114 5.361443 4.520553 7.070970 7.284192 2.814795 3.082339 2.461918 6.548308 5.493603 4.942504 1.779002 0.000000 2.690515 11.492150 2.913211 3.735272 5.094970 5.926539 2.198645 4.212777 4.252817 5.424874 3.526183 7.330407 6.144908 2.693605 7.467356 8.048902 1.103084 8.361325 9.793216 9.387195 10.262260 3.424597 5.094122 6.257168 4.244639 4.661772 4.652011 5.228787 6.300966 5.472435 4.291307 3.690063 7.299803 6.464054 5.939147 2.549876 2.371095 3.773253 8.282333 7.443635 0.000000 2.733929 11.823241 3.563989 4.050807 5.592740 6.387333 2.185183 4.733744 3.877555 6.090049 2.798357 7.904314 6.406407 4.035030 7.885790 8.487618 1.108002 8.859979 10.325183 9.745039 10.657736 3.831859 5.915488 6.415192 4.922216 4.773757 4.078532 4.846416 6.885330 6.433449 3.554408 2.452585 8.111504 6.431693 6.193640 4.025035 3.833550 5.127173 8.571816 8.085311 1.789615 0.000000 3.434535 10.746852 2.879987 2.878348 4.322049 5.426897 2.208057 4.367983 3.136490 5.406650 2.817211 6.823877 5.001749 3.201591 6.445050 7.235822 1.105147 7.992855 9.359938 8.528182 9.570843 2.292451 4.523072 5.623693 4.824170 4.634768 3.184925 4.231151 6.375704 5.625218 3.862497 2.780923 6.950573 5.206337 4.630467 3.632256 2.694400 4.173177 7.102447 6.540808 1.792542 1.780479 0.000000 6.946963 4.547304 5.378480 5.390200 4.337877 2.887504 6.678206 4.232164 5.976513 2.807163 6.708249 2.191129 5.093741 5.857636 4.767865 3.488658 7.978278 1.104635 2.174249 3.921816 3.487755 6.308997 4.504014 3.189747 4.645731 4.446385 6.817960 5.367585 2.174109 3.013772 6.458694 7.781015 2.439681 5.309020 6.125045 6.368165 6.708802 5.192746 5.628128 5.044766 8.225770 8.842315 8.096763 0.000000 7.031618 3.801533 5.498861 5.151036 4.135042 2.695569 6.592344 4.458763 5.320991 3.284962 6.208801 2.173972 4.497191 6.361958 4.252175 2.928759 7.933226 1.109092 2.172839 3.127971 2.821455 6.121235 4.684430 2.391189 5.146501 4.304342 6.030610 4.475472 2.822979 3.930124 5.896726 7.188019 3.077962 4.362237 5.603502 7.000948 7.126361 5.917016 4.907374 4.897986 8.407745 8.688789 7.956442 1.778248 0.000000 0.990630 11.421870 3.329237 4.433922 5.792930 6.003510 2.026977 3.713062 4.223284 5.256741 2.795863 7.536021 6.935752 4.001057 8.282365 8.460233 2.553004 8.121771 9.660734 9.652068 10.265431 4.780275 6.191835 5.940324 3.501248 3.570319 4.920387 4.807875 5.736528 5.718102 2.791474 3.012503 7.789021 6.893123 7.101029 3.615165 4.423516 4.967646 9.117128 8.565757 2.837179 2.407807 3.599199 7.875847 7.868617 0.000000 9.125919 2.964589 7.191760 6.829827 5.414647 4.353593 8.614007 6.368735 7.534868 4.839602 8.586797 2.869384 5.625054 7.477845 4.609635 3.237323 9.738527 2.186594 1.110499 2.988736 2.143129 7.534882 5.360945 4.758113 6.898171 6.673406 8.143535 6.935458 4.542890 4.751845 8.508728 9.600369 2.793762 5.974141 6.567628 8.156960 8.110730 6.643884 5.175851 4.692175 9.974935 10.680584 9.631103 2.504742 3.094829 10.070194 0.000000 9.295716 2.598226 7.660637 7.341791 6.081649 4.764190 8.912930 6.606425 7.723784 5.207407 8.671094 3.546206 6.275963 8.226225 5.461538 3.947402 10.202196 2.205970 1.104047 3.442032 2.154912 8.204432 6.315679 4.783185 7.121829 6.636483 8.373240 6.926776 4.625796 5.442826 8.385190 9.667783 3.931663 6.326046 7.329461 8.836539 8.973098 7.536268 5.936522 5.852563 10.555605 11.036700 10.189513 2.539059 2.513331 10.183469 1.779640 0.000000 9.573419 2.629725 7.426913 6.306197 4.916900 4.616311 8.574891 7.174565 6.589177 6.011919 8.045853 3.544615 4.003957 8.065972 2.731047 2.149513 9.449741 3.952997 3.524298 1.097859 2.190241 6.749326 5.233260 4.607203 8.124999 7.226887 6.673432 5.969252 6.209563 6.283646 8.202523 8.771179 4.091359 4.006620 4.720906 9.047950 8.338699 7.552906 2.361111 3.356833 9.990573 10.267687 8.979023 5.017598 4.116405 10.366106 3.907708 4.322590 0.000000 C19H28O2 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 0 260.20209999999986 AuxInfo=1/0/N:14,17,15,19,13,18,10,9,8,11,20,16,21,12,6,5,4,3,7,2,1/CRV:11.3,12.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s6;s5;s3;s13;s12s15;s7;s12;s18;s16;s2s19s20;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7866869 0.1559936 0.1454432 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= 16653 NPrTT= 83146 LenC2= 14928 LenP2D= 47889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.80D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.590178544410 -889.763144285941 -0.172965741532 -889.929540868328 -0.166396582387 -886.602424291116 3.327116577212 -889.718697846372 -3.116273555256 -890.062598703701 -0.343900857329 -890.073742201875 -0.011143498174 -890.075047289722 -0.001305087847 -890.075071766653 -0.000024476931 -890.075079074760 -0.000007308108 -890.074891772412 0.000187302348 -890.074892563868 -0.000000791456 -890.074892246232 0.000000317637 -890.074892704224 -0.000000457992 -890.074892756159 -0.000000051935 -890.074892756856 -0.000000000697 -890.074892756939 -0.000000000083 -890.074892756905 0.000000000034 -890.074892757006 -0.000000000101 -890.074892757 19 8.854001656894e+02 -5.668268896099e+03 2.093824137345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285352. IVT= 235088 IEndB= 235088 NGot= 2818572288 MDV= 2187803885 LenX= 2187803885 LenY= 2187732688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064469. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.75D+02 1.42D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.77D+02 3.66D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.36D-01 5.64D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.30D-04 8.43D-04. 68 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.05D-08 6.56D-06. 4 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.02D-12 1.06D-07. 1 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.00D-15 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.69D-15 Solved reduced A of dimension 661 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.315 4.997 183.138 10.654 -0.109 158.432 422.663 10.483 312.188 44.507 2.955 297.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4647.200S 2017-04-17T01:08:37.000+02:00 -18.75463 -18.73516 -9.97117 -9.95522 -9.93003 -9.91642 -9.90721 -9.90679 -9.90518 -9.90322 -9.90088 -9.90020 -9.89914 -9.89877 -9.89691 -9.89398 -9.89163 -9.89060 -9.89054 -9.88283 -9.87876 -0.92680 -0.92330 -0.79142 -0.77056 -0.72903 -0.71938 -0.69219 -0.67611 -0.66695 -0.64600 -0.64216 -0.59679 -0.58915 -0.57184 -0.55345 -0.54033 -0.52623 -0.50787 -0.49288 -0.46654 -0.45530 -0.44038 -0.42762 -0.42194 -0.41992 -0.40785 -0.39868 -0.39370 -0.39000 -0.38198 -0.38045 -0.36662 -0.36024 -0.35764 -0.35404 -0.35113 -0.34113 -0.33791 -0.33552 -0.33355 -0.32690 -0.31633 -0.31368 -0.30925 -0.30307 -0.30064 -0.29224 -0.28902 -0.28378 -0.27749 -0.27417 -0.27067 -0.26248 -0.24994 -0.24366 -0.22352 -0.21445 -0.18245 -0.08128 0.01910 0.03714 0.06303 0.07149 0.07576 0.08592 0.09087 0.09559 0.09939 0.10595 0.10902 0.11303 0.11639 0.12134 0.12396 0.12583 0.13393 0.13566 0.13969 0.14445 0.14727 0.15042 0.15320 0.15644 0.15677 0.16427 0.16512 0.17283 0.17433 0.18368 0.18744 0.19011 0.19217 0.19460 0.19667 0.20061 0.21512 0.21701 0.21889 0.22295 0.22933 0.23293 0.23987 0.24090 0.24594 0.24981 0.26045 0.26365 0.26648 0.28113 0.28481 0.29033 0.29307 0.30327 0.30874 0.31394 0.31918 0.32309 0.33002 0.33560 0.34244 0.35104 0.35549 0.35697 0.37155 0.37415 0.37664 0.38381 0.38792 0.39885 0.39957 0.41346 0.42161 0.42651 0.43285 0.44161 0.44517 0.45025 0.45664 0.46107 0.47224 0.47642 0.48829 0.49019 0.50177 0.51106 0.51782 0.52775 0.53107 0.53869 0.54826 0.55281 0.55736 0.56925 0.57332 0.58575 0.59600 0.61544 0.62980 0.63221 0.65061 0.66829 0.68077 0.69083 0.72158 0.72652 0.76053 0.78791 0.79830 0.81706 0.82513 0.83855 0.84652 0.85179 0.86896 0.88313 0.89985 0.90381 0.92099 0.93376 0.93732 0.95276 0.95581 0.96614 0.97974 0.99272 0.99947 1.01440 1.02046 1.04345 1.04857 1.06326 1.06933 1.07480 1.08741 1.10762 1.11447 1.12314 1.13887 1.14742 1.15846 1.16525 1.17015 1.19705 1.21583 1.22502 1.23445 1.24404 1.25355 1.27725 1.28684 1.29971 1.30625 1.32670 1.34477 1.37448 1.40586 1.42012 1.47497 1.50597 1.51429 1.59013 1.63833 1.71439 1.79784 22.37784 22.47251 22.53247 22.58082 22.59085 22.59968 22.62062 22.63239 22.65402 22.66557 22.67186 22.67810 22.68986 22.70665 22.71533 22.73417 22.74346 22.75193 22.76686 41.57065 41.57193 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.458618 -0.237276 0.391535 -0.207876 -0.110478 -0.068383 0.212230 -0.492787 -0.514445 -0.514573 -0.519485 -0.229785 -0.478891 -0.843955 -0.635869 0.536974 -0.797443 -0.468255 -0.541347 -0.577425 0.178200 0.213707 0.218190 0.217269 0.231159 0.216863 0.219860 0.225847 0.220303 0.196614 0.240876 0.201370 0.227599 0.231941 0.211636 0.239653 0.217751 0.217761 0.234732 0.217509 0.250230 0.206292 0.229887 0.222087 0.213570 0.330645 0.224718 0.243149 0.256734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.127973 -0.237276 0.391535 0.005830 0.107712 0.148886 0.212230 -0.044765 -0.068738 -0.097656 -0.077239 -0.002186 -0.035313 -0.168789 -0.183628 0.536974 -0.111034 -0.032599 -0.073481 -0.320691 0.178200 0.00000 2.33282204e+00 5.28675954e-01 5.26307875e-01 2.69315132e+02 4.99701405e+00 1.83138287e+02 1.06536028e+01 -1.09193262e-01 1.58431897e+02 -15.8796 -9.9119 -0.0007 -0.0007 -0.0006 12.3193 31.5495 50.3608 82.7430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3888 50.3118 82.7234 107.4188 134.6061 149.7599 167.3652 173.1350 199.6162 212.8965 219.0946 234.0922 255.2040 274.0952 280.2024 288.1975 318.7212 331.0727 347.8838 360.8695 368.7871 388.2402 399.1742 419.9739 452.7247 463.3714 470.5482 480.8754 510.9754 530.8398 544.0664 563.0272 589.0642 610.6247 639.4418 686.6969 710.9700 755.4504 783.4229 801.2739 816.3212 830.3175 842.4702 849.3095 866.9874 895.6345 903.0189 911.5100 927.5808 952.6563 961.6237 970.8082 974.1756 997.4342 1005.7317 1017.5562 1024.5841 1038.0439 1043.8617 1065.5196 1070.8090 1074.9187 1086.2987 1102.8161 1112.5834 1125.1250 1132.5136 1145.4273 1159.0748 1167.3059 1173.2641 1182.3025 1192.5697 1205.9479 1218.3350 1221.3538 1232.2976 1240.8825 1254.3569 1261.7052 1267.3446 1280.5248 1283.1719 1289.1610 1294.2459 1296.5798 1312.6823 1318.2570 1321.3705 1328.7657 1334.7914 1340.6189 1344.2503 1351.2174 1353.2031 1354.9191 1369.3073 1380.2793 1387.5346 1443.5439 1452.9649 1458.3820 1465.9696 1466.7918 1467.7578 1468.6556 1472.9158 1477.6238 1483.1433 1491.8157 1494.8664 1585.9143 1626.7056 2898.8895 2917.1273 2942.4405 2944.2229 2949.2021 2964.4101 2969.7563 2972.0307 2974.0563 2977.6938 2979.3537 2996.4440 2996.9235 3010.4456 3031.1092 3032.0517 3040.8254 3045.7783 3050.9439 3056.3641 3058.2591 3066.0481 3068.7766 3071.5970 3073.2802 3092.3468 3121.3591 3558.3648 5.7929 3.2779 3.9422 3.2918 3.1004 3.2392 2.7894 2.5202 2.5515 1.3707 2.4410 2.3075 1.8386 1.7928 1.1401 1.8707 3.0928 2.3595 2.5096 2.6998 2.4765 3.2905 3.0569 3.1015 3.4034 3.3664 3.4860 3.0932 2.9707 2.4313 2.8964 3.1320 3.4975 4.0167 3.3052 2.5311 3.0973 2.2453 1.9069 2.0323 2.2082 1.8418 2.2836 2.0661 2.2910 1.4526 2.1400 1.8425 1.7204 1.7780 1.7460 2.2087 2.1789 1.9631 2.4932 2.0339 2.7713 1.7825 2.0522 2.0355 1.9942 1.5928 1.8897 2.0057 1.9088 1.7283 2.2947 1.8176 1.7412 2.0296 2.1868 1.9063 1.4162 1.4008 1.4374 1.3560 2.1527 1.4672 1.4217 1.4577 1.6317 1.3054 1.3467 1.4464 1.4474 1.3610 1.5140 1.4695 1.4668 1.3899 1.4586 1.5171 1.8035 2.2258 1.5816 1.5204 1.4543 1.2339 1.2115 1.0824 1.0902 1.0671 1.0670 1.0857 1.0890 1.0607 1.0849 1.0729 1.0555 1.0676 1.0824 9.9171 7.7391 1.0791 1.0801 1.0771 1.0711 1.0836 1.0654 1.0674 1.0380 1.0598 1.0368 1.0619 1.0598 1.0630 1.0631 1.0977 1.0955 1.0974 1.1027 1.0976 1.0975 1.0993 1.0950 1.0982 1.1034 1.0990 1.0988 1.0913 1.0658 0.0034 0.0049 0.0159 0.0224 0.0331 0.0428 0.0460 0.0445 0.0599 0.0366 0.0690 0.0745 0.0706 0.0794 0.0527 0.0915 0.1851 0.1524 0.1789 0.2071 0.1984 0.2922 0.2870 0.3223 0.4110 0.4259 0.4548 0.4214 0.4570 0.4037 0.5051 0.5850 0.7150 0.8824 0.7963 0.7032 0.9224 0.7550 0.6895 0.7688 0.8670 0.7481 0.9550 0.8781 1.0146 0.6865 1.0281 0.9020 0.8721 0.9507 0.9513 1.2264 1.2183 1.1507 1.4858 1.2408 1.7141 1.1316 1.3175 1.3616 1.3472 1.0844 1.3138 1.4372 1.3921 1.2891 1.7341 1.4050 1.3782 1.6294 1.7736 1.5700 1.1867 1.2003 1.2571 1.1918 1.9260 1.3311 1.3179 1.3672 1.5442 1.2611 1.3064 1.4163 1.4285 1.3480 1.5371 1.5046 1.5089 1.4458 1.5311 1.6065 1.9201 2.3943 1.7064 1.6445 1.6066 1.3851 1.3743 1.3290 1.3560 1.3372 1.3511 1.3762 1.3822 1.3480 1.3868 1.3801 1.3680 1.3999 1.4251 14.6959 12.0659 5.3429 5.4152 5.4942 5.4702 5.5532 5.5161 5.5465 5.4020 5.5230 5.4163 5.5536 5.6062 5.6249 5.6765 5.9421 5.9337 5.9784 6.0273 6.0196 6.0404 6.0576 6.0646 6.0935 6.1336 6.1155 6.1910 6.2645 7.9514 2.3496 1.5922 0.8041 0.6982 0.3214 0.9754 0.2927 2.7150 1.2484 0.8581 1.1991 2.9013 4.6654 4.8184 106.0902 7.9729 3.8995 1.6534 2.6837 5.3154 0.5972 3.8403 0.9393 0.3827 6.1884 3.8051 8.9974 0.8553 0.4118 2.5560 0.7290 4.7536 1.5068 0.8624 1.7675 3.3845 6.4142 7.0384 4.2571 2.6830 0.1634 2.4641 2.8133 5.8529 10.6616 22.0597 27.5300 9.5532 5.7312 2.2713 1.4769 18.8433 0.8890 1.1937 2.5883 1.4399 2.5657 22.1052 4.4516 38.2465 18.7286 13.1446 2.1780 12.4982 6.5999 7.8188 3.7217 4.8666 4.1916 1.7956 20.6605 5.1438 20.5493 19.7631 16.2481 1.1090 2.3602 1.0870 4.2987 11.4553 46.3465 4.6789 3.3258 5.4001 4.1591 2.0026 0.9143 14.6629 2.9073 2.2551 0.9453 0.7643 9.0643 15.8921 1.4901 0.9665 5.9381 14.4556 30.6785 14.0324 15.0311 0.3921 14.0771 8.8068 5.7661 5.2738 6.8048 7.0873 10.2881 9.0495 7.6774 169.7334 201.0454 7.9422 8.8016 2.6983 27.7889 43.3422 41.0778 10.1192 23.8775 45.8538 42.0400 41.9885 18.6793 27.7139 41.5148 6.9477 79.9848 39.5469 3.9780 38.4477 31.0698 35.5414 21.9867 28.3406 68.2653 29.6895 25.1687 10.5759 2.5223 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.00 0.10 -0.15 -0.01 0.34 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.10 0.01 0.01 -0.12 0.05 0.00 0.08 0.02 0.01 -0.06 0.09 0.00 -0.02 0.00 0.00 -0.13 0.12 0.02 0.05 0.01 0.00 -0.12 0.01 0.00 -0.13 -0.09 -0.02 0.02 0.01 0.01 -0.12 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