Gaussian 09 GINC-KIMIK2032 CBGUSER 000227054 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:18,13,16,19,14,20,10,9,17,8,12,21,15,22,5,6,4,11,3,7,2,1/CRV:4.3,5.3,12.3,13.3,14.3,21.1/rA:50OO1CCCCCCCCCCCC3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s6;s7s9;s3;s5;s11;s7;s11;s11;s14s15;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s1;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27879.inp" -scrdir="/scratch/" chk=000227054.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227054 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 7 47 22 4 7 8 13 5 9 23 6 14 24 10 11 25 12 16 10 26 27 12 28 29 30 31 15 17 18 32 33 34 35 36 19 37 19 21 38 39 40 20 41 42 43 44 45 46 22 48 49 22 50 1.426 0.9713 1.2302 1.5489 1.5601 1.5392 1.5584 1.5359 1.5264 1.101 1.5634 1.5056 1.095 1.5487 1.5715 1.1037 1.5527 1.534 1.5424 1.0964 1.0965 1.5405 1.0948 1.0958 1.0942 1.0954 1.5365 1.5523 1.547 1.0961 1.0964 1.0928 1.0946 1.0964 1.34 1.0862 1.4563 1.3438 1.0967 1.0931 1.0955 1.5235 1.099 1.0964 1.0959 1.0943 1.095 1.0872 1.5075 1.0958 1.0945 1.4821 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 10 10 11 1 1 1 3 3 12 3 3 3 10 10 26 4 4 4 12 12 28 6 6 6 8 8 30 6 6 6 15 15 17 7 7 7 9 9 32 3 3 3 34 34 35 5 5 19 11 11 19 7 7 7 38 38 39 11 11 11 20 20 41 11 11 11 43 43 44 14 14 15 17 17 17 22 22 48 15 15 22 2 2 20 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 47 7 8 13 8 13 13 5 9 23 9 23 23 6 14 24 14 24 24 10 11 25 11 25 25 3 12 16 12 16 16 10 26 27 26 27 27 12 28 29 28 29 29 8 30 31 30 31 31 15 17 18 17 18 18 9 32 33 32 33 33 34 35 36 35 36 36 19 37 37 19 21 21 38 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 15 46 46 22 48 49 48 49 49 22 50 50 20 21 21 109.3461 100.5729 108.2544 113.5197 117.049 109.2179 108.2481 112.4313 103.2186 109.1143 118.9859 106.4939 106.2035 107.8751 113.436 108.7002 110.4932 110.3317 105.9883 111.3277 111.6762 106.6456 115.3918 105.0701 105.9723 111.0828 109.8762 106.6451 103.1457 115.3782 110.6964 112.0815 110.5463 110.5806 107.284 109.6676 106.4757 104.604 111.9738 111.4867 111.0072 110.34 107.4704 112.3741 110.5472 110.1238 109.8988 107.3367 106.334 108.6914 109.5432 111.6189 108.8837 108.8838 109.1743 106.9994 112.4943 111.2804 109.8381 109.933 106.3139 112.9894 112.6565 110.661 106.4793 106.2908 107.375 123.1776 118.4749 118.3301 117.6147 123.3241 119.0498 110.2189 113.0432 110.9392 107.8466 105.661 108.8195 113.3913 109.3832 110.7887 108.3481 108.0987 106.5765 111.7849 112.4705 111.3507 106.1263 107.1237 107.6623 123.6635 118.4209 117.9148 111.7833 108.8704 111.4385 108.2857 108.4207 107.9197 121.5744 122.1495 116.2756 121.4182 119.5782 118.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 14 14 14 24 24 24 4 4 6 6 24 24 5 5 5 11 11 11 25 25 25 5 5 5 10 10 10 25 25 25 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 12 12 12 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 17 17 18 18 6 6 6 15 15 15 18 18 18 6 6 6 15 15 15 17 17 17 5 5 37 37 11 11 21 21 11 11 19 19 11 11 11 41 41 41 42 42 42 17 17 48 48 49 49 15 15 50 50 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 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 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 3 12 16 5 9 23 5 9 23 5 9 23 1 12 16 1 12 16 1 12 16 10 26 27 10 26 27 10 26 27 34 35 36 34 35 36 34 35 36 6 14 24 6 14 24 6 14 24 12 28 29 12 28 29 12 28 29 10 11 25 10 11 25 10 11 25 19 37 19 37 19 37 8 30 31 8 30 31 8 30 31 15 17 18 15 17 18 15 17 18 9 32 33 9 32 33 9 32 33 38 39 40 38 39 40 38 39 40 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 19 21 19 21 19 21 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 15 46 15 46 14 46 14 46 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 20 73.3182 -40.1699 -160.1914 175.7725 46.3158 -66.3139 -60.9506 169.5927 56.963 59.2581 -70.1985 177.1717 -157.3218 -39.6619 81.1672 85.7361 -156.6039 -35.7748 -37.6534 80.0065 -159.1644 55.3877 -64.2464 178.0914 168.0535 48.4193 -69.2429 -68.0626 172.3033 54.641 -59.3271 61.4034 -178.3817 -170.6506 -49.9201 70.2948 60.8852 -178.3843 -58.1694 61.0379 -176.2287 -58.6048 -178.1982 -55.4648 62.1591 -58.414 64.3194 -178.0567 -34.67 -154.9752 84.5778 -159.9951 79.6997 -40.7473 80.0723 -40.2329 -160.6799 -55.8404 173.5768 58.2425 179.6414 49.0586 -66.2757 62.7644 -67.8184 176.8473 -141.8705 39.671 -20.5948 160.9467 98.9394 -79.5191 53.2972 -69.8895 172.9031 -178.0762 58.7371 -58.4704 -61.7645 175.0488 57.8413 -55.8309 -174.6893 64.2751 175.7149 56.8565 -64.1791 59.9157 -58.9427 -179.9783 137.6742 16.9645 -102.216 19.1697 -101.54 139.2794 -104.7978 134.4925 15.3119 59.1267 179.8956 -57.5491 -176.9991 -56.2301 66.3251 -60.3644 60.4046 -177.0402 -53.3936 70.1558 -174.6097 68.1326 -168.3181 -53.0835 -176.6132 -53.0638 62.1707 9.3758 131.7609 -111.5927 130.3238 -107.2911 9.3553 -110.6424 11.7427 128.3891 34.6033 -144.1514 153.8752 -24.8795 -87.1858 94.0595 169.3138 48.2648 -68.9332 50.5744 -70.4747 172.3274 -68.1827 170.7682 53.5703 -175.6781 -56.4032 64.5415 -55.6852 63.5897 -175.4656 63.0718 -177.6533 -56.7085 -1.1258 179.1877 177.3348 -2.3518 -6.6738 173.0142 172.1359 -8.1761 -0.645 179.6207 -179.3828 0.8829 -51.3885 -170.9705 70.1123 70.2414 -49.3407 -168.2578 -174.6324 65.7856 -53.1316 -157.5988 24.7551 -37.673 144.6809 79.1737 -98.4725 -176.4426 1.2477 3.3066 -179.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15945 LenP2D= 51168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00231 0.00280 0.00307 0.00429 0.00459 0.00572 0.00588 0.00847 0.00959 0.01111 0.01281 0.01412 0.01577 0.01608 0.01850 0.01970 0.02178 0.02371 0.02559 0.02818 0.03302 0.03409 0.03528 0.03612 0.04011 0.04091 0.04317 0.04461 0.04654 0.04731 0.04819 0.04850 0.05014 0.05040 0.05160 0.05180 0.05245 0.05359 0.05380 0.05428 0.05471 0.05509 0.05562 0.05618 0.05687 0.05748 0.05797 0.05979 0.06182 0.06390 0.06968 0.07179 0.07507 0.07639 0.07950 0.08108 0.08247 0.08342 0.08456 0.08594 0.09549 0.09968 0.11086 0.11744 0.11947 0.12818 0.13801 0.14128 0.14949 0.15240 0.15929 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16053 0.16078 0.16151 0.16251 0.17022 0.18181 0.19688 0.19915 0.20540 0.21203 0.23093 0.23622 0.24621 0.24857 0.25464 0.26361 0.26471 0.26848 0.27118 0.27544 0.27610 0.27807 0.28172 0.28601 0.28980 0.29081 0.29155 0.29694 0.30828 0.31181 0.31835 0.33288 0.33638 0.33807 0.34047 0.34066 0.34077 0.34084 0.34093 0.34105 0.34137 0.34153 0.34157 0.34181 0.34197 0.34225 0.34246 0.34268 0.34284 0.34324 0.34348 0.34355 0.34453 0.34654 0.34795 0.35173 0.35271 0.35511 0.35853 0.39361 0.52887 0.53870 0.54220 0.85751 RFO step: Lambda=-7.70212851D-07. 1 2 0.00093850 0.00000098 0.00000098 0.00000038 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 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 2.79883 1.87156 2.40496 2.94965 2.99481 2.92405 2.93891 2.92560 2.92999 2.10083 2.95337 2.85671 2.10390 2.93482 2.97796 2.10630 2.97989 2.90585 2.93993 2.09306 2.09285 2.95719 2.08649 2.09198 2.09214 2.08953 2.91163 2.94349 2.94928 2.09142 2.08612 2.08264 2.09090 2.08857 2.58526 2.07538 2.76704 2.60961 2.08538 2.08597 2.08418 2.91707 2.09611 2.08953 2.08570 2.08589 2.08833 2.07514 2.89188 2.08759 2.09580 2.77804 2.07515 1.89896 1.75751 1.89690 1.96424 2.04528 1.88722 1.91021 1.96031 1.81907 1.86386 2.08666 1.85050 1.87173 1.89786 1.97467 1.87752 1.93104 1.90523 1.87576 1.94620 1.94929 1.84468 2.00485 1.85929 1.84684 1.97582 1.95223 1.79188 1.79631 1.99731 1.95657 1.94717 1.91173 1.92998 1.88886 1.91780 1.86604 1.81571 1.95996 1.93178 1.95035 1.93935 1.86819 1.95737 1.92759 1.91308 1.91808 1.88910 1.85541 1.88240 1.92149 1.94445 1.90483 1.88680 1.92273 1.87471 1.91864 1.92269 1.94174 1.94978 1.85686 1.95931 1.96514 1.91445 1.86364 1.86632 1.89092 2.14275 2.05377 2.08666 2.05800 2.13110 2.09348 1.90425 1.95502 1.92878 1.89147 1.88150 1.90103 1.98274 1.89220 1.91380 1.90017 1.90399 1.86740 1.93397 1.94905 1.93386 1.86783 1.88439 1.89214 2.14439 2.09397 2.04483 1.97136 1.94302 1.93153 1.88726 1.87440 1.85087 2.16207 2.09969 2.02142 2.11943 2.12270 2.04092 1.16067 -0.85914 -2.96010 3.08079 0.79693 -1.18092 -1.04358 2.95575 0.97790 1.07513 -1.20873 3.09661 -2.79746 -0.68694 1.44044 1.43294 -2.73973 -0.61235 -0.73467 1.37585 -2.77995 0.97555 -1.11541 3.11560 2.95131 0.86036 -1.19182 -1.17593 3.01630 0.96412 -1.04653 1.05734 -3.11879 -2.97211 -0.86825 1.23881 1.06458 -3.11474 -1.00768 1.03491 -3.09537 -1.02634 -3.10924 -0.95633 1.11270 -0.99461 1.15829 -3.05586 -0.58482 -2.69692 1.49954 -2.79178 1.37931 -0.70742 1.38740 -0.72470 -2.81142 -0.96532 3.04843 1.04816 3.13906 0.86962 -1.13065 1.07833 -1.19111 3.09181 -2.47541 0.66373 -0.34091 2.79823 1.73773 -1.40632 0.94097 -1.20490 3.03969 -3.10210 1.03522 -1.00338 -1.06350 3.07382 1.03522 -1.01017 -3.08687 1.05783 3.03445 0.95775 -1.18073 0.98876 -1.08793 3.05677 2.46990 0.35480 -1.68599 0.34333 -1.77177 2.47062 -1.81137 2.35672 0.31593 1.06808 -3.12087 -0.99771 -3.06703 -0.97279 1.15036 -1.02987 1.06436 -3.09567 -0.95074 1.20048 -3.06334 1.15367 -2.97830 -0.95893 -3.09775 -0.94653 1.07284 0.14114 2.24167 -1.96917 2.25966 -1.92300 0.14935 -1.93806 0.16246 2.23481 0.63868 -2.53997 2.72597 -0.45269 -1.46588 1.63865 2.93277 0.81802 -1.21507 0.86983 -1.24491 3.00518 -1.19919 2.96925 0.93616 3.11735 -1.08531 1.02596 -1.10046 0.98006 3.09133 0.97958 3.06011 -1.11181 -0.03688 3.10535 3.10721 -0.03374 -0.13066 3.01031 3.04717 -0.09504 0.02997 -3.11470 3.13376 -0.01091 -0.88788 -3.01507 1.21431 1.22239 -0.90480 -2.95860 -3.02864 1.12735 -0.92645 -2.71940 0.43936 -0.56114 2.59762 1.42926 -1.69516 -3.13823 -0.01384 0.00631 3.13070 -0.00017 0.00014 0.00003 0.00007 0.00012 -0.00002 0.00002 -0.00001 0.00010 0.00004 -0.00002 0.00006 0.00011 0.00003 -0.00004 0.00005 0.00012 0.00008 0.00009 0.00005 0.00007 0.00011 0.00005 0.00003 0.00004 0.00007 0.00002 0.00004 -0.00001 0.00006 0.00005 0.00005 0.00003 0.00006 0.00010 0.00006 0.00006 0.00000 0.00004 0.00004 0.00002 0.00012 0.00004 0.00004 0.00004 0.00005 0.00006 0.00006 0.00016 0.00006 0.00005 0.00004 0.00009 0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00005 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00003 0.00000 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0.00224 0.00257 0.00263 0.00245 0.00002 0.00014 0.00001 0.00013 0.00021 0.00009 -0.00137 -0.00150 -0.00106 -0.00132 0.00059 0.00033 -0.00086 -0.00100 -0.00100 -0.00095 -0.00108 -0.00109 -0.00097 -0.00110 -0.00111 0.00067 0.00089 0.00068 0.00089 0.00097 0.00119 0.00018 -0.00004 0.00042 0.00021 -0.00061 0.00019 -0.00010 0.00014 0.00038 -0.00007 0.00011 -0.00004 0.00029 0.00012 -0.00008 0.00016 0.00026 0.00016 -0.00016 0.00015 0.00050 0.00016 0.00030 0.00017 0.00021 0.00044 0.00016 0.00009 0.00010 0.00021 0.00016 0.00013 -0.00010 0.00019 0.00016 0.00011 0.00011 0.00018 0.00014 0.00017 0.00028 -0.00007 0.00016 0.00012 0.00008 0.00040 0.00014 0.00012 0.00013 0.00015 0.00018 0.00018 0.00046 0.00018 0.00007 0.00033 0.00023 0.00032 0.00044 -0.00024 0.00026 0.00008 -0.00041 -0.00006 0.00024 0.00030 -0.00032 0.00010 -0.00022 -0.00018 0.00011 0.00020 -0.00003 0.00001 0.00000 -0.00030 -0.00008 0.00025 -0.00009 -0.00028 0.00020 0.00002 -0.00002 0.00035 0.00020 -0.00002 -0.00003 -0.00048 -0.00024 -0.00009 -0.00006 -0.00001 0.00027 0.00016 -0.00010 0.00021 -0.00037 -0.00003 0.00018 0.00010 -0.00020 -0.00020 0.00010 -0.00001 0.00014 0.00019 -0.00008 -0.00014 -0.00009 -0.00012 0.00030 0.00013 0.00028 -0.00044 -0.00040 0.00031 0.00003 0.00020 -0.00001 0.00002 0.00006 0.00011 -0.00004 -0.00014 -0.00011 0.00000 0.00012 0.00019 0.00000 -0.00014 -0.00012 -0.00021 0.00038 0.00002 -0.00001 -0.00005 -0.00008 0.00000 0.00020 -0.00010 -0.00018 0.00019 0.00019 -0.00006 -0.00011 0.00001 0.00011 -0.00014 -0.00006 0.00013 -0.00007 -0.00014 0.00003 -0.00026 0.00025 0.00011 0.00003 0.00035 0.00024 -0.00059 0.00047 -0.00003 -0.00045 -0.00082 -0.00101 -0.00073 -0.00023 -0.00076 -0.00056 -0.00001 -0.00054 -0.00035 -0.00009 -0.00062 -0.00042 0.00066 0.00106 0.00044 0.00062 0.00102 0.00040 0.00100 0.00140 0.00077 0.00058 0.00081 0.00072 0.00102 0.00125 0.00115 0.00046 0.00069 0.00059 0.00111 0.00125 0.00113 0.00069 0.00084 0.00071 0.00093 0.00108 0.00096 -0.00039 -0.00016 -0.00043 0.00036 0.00059 0.00032 0.00000 0.00024 -0.00004 0.00036 0.00035 0.00033 -0.00031 -0.00032 -0.00034 0.00007 0.00005 0.00004 0.00028 0.00052 0.00043 -0.00006 0.00019 0.00009 0.00031 0.00055 0.00046 -0.00047 -0.00056 -0.00018 -0.00027 -0.00036 -0.00044 0.00039 0.00069 0.00052 0.00042 0.00072 0.00055 0.00042 0.00072 0.00054 0.00025 0.00053 0.00052 0.00039 0.00066 0.00065 0.00029 0.00056 0.00055 -0.00074 -0.00103 -0.00077 -0.00089 -0.00117 -0.00091 -0.00058 -0.00086 -0.00060 -0.00066 -0.00085 -0.00080 -0.00057 -0.00076 -0.00070 -0.00096 -0.00115 -0.00110 -0.00091 -0.00131 -0.00101 -0.00118 -0.00158 -0.00128 -0.00085 -0.00126 -0.00096 0.00029 0.00010 0.00058 0.00046 0.00028 0.00075 0.00069 0.00051 0.00098 -0.00054 0.00092 -0.00082 0.00064 -0.00056 0.00090 0.00001 0.00019 -0.00014 0.00026 0.00044 0.00011 -0.00011 0.00007 -0.00026 0.00316 0.00326 0.00297 0.00320 0.00330 0.00301 0.00331 0.00341 0.00311 0.00000 0.00014 0.00009 0.00023 0.00038 0.00024 -0.00105 -0.00119 -0.00104 -0.00115 0.00046 0.00035 -0.00081 -0.00105 -0.00095 -0.00094 -0.00118 -0.00108 -0.00087 -0.00112 -0.00101 -0.00021 0.00038 -0.00008 0.00051 0.00013 0.00072 0.00105 0.00046 0.00115 0.00057 2.79822 1.87175 2.40486 2.94979 2.99519 2.92398 2.93902 2.92555 2.93028 2.10095 2.95329 2.85687 2.10416 2.93498 2.97780 2.10645 2.98038 2.90601 2.94023 2.09323 2.09307 2.95763 2.08665 2.09208 2.09224 2.08974 2.91179 2.94362 2.94917 2.09161 2.08628 2.08275 2.09101 2.08875 2.58540 2.07555 2.76733 2.60954 2.08554 2.08610 2.08426 2.91748 2.09625 2.08965 2.08583 2.08604 2.08852 2.07532 2.89233 2.08777 2.09587 2.77838 2.07538 1.89928 1.75795 1.89667 1.96450 2.04536 1.88680 1.91014 1.96055 1.81938 1.86354 2.08676 1.85027 1.87155 1.89797 1.97487 1.87750 1.93105 1.90523 1.87546 1.94612 1.94954 1.84460 2.00457 1.85949 1.84686 1.97580 1.95258 1.79208 1.79629 1.99728 1.95609 1.94693 1.91164 1.92992 1.88885 1.91807 1.86620 1.81561 1.96017 1.93141 1.95032 1.93953 1.86829 1.95718 1.92739 1.91319 1.91807 1.88924 1.85560 1.88233 1.92135 1.94436 1.90471 1.88710 1.92286 1.87499 1.91819 1.92229 1.94204 1.94981 1.85706 1.95929 1.96516 1.91452 1.86374 1.86627 1.89077 2.14264 2.05377 2.08678 2.05819 2.13110 2.09334 1.90412 1.95481 1.92916 1.89149 1.88149 1.90098 1.98266 1.89220 1.91399 1.90007 1.90381 1.86759 1.93416 1.94899 1.93376 1.86784 1.88451 1.89200 2.14433 2.09410 2.04476 1.97122 1.94305 1.93127 1.88751 1.87451 1.85090 2.16242 2.09993 2.02083 2.11990 2.12268 2.04047 1.15986 -0.86015 -2.96083 3.08056 0.79617 -1.18148 -1.04359 2.95520 0.97755 1.07504 -1.20935 3.09618 -2.79680 -0.68588 1.44088 1.43356 -2.73871 -0.61195 -0.73367 1.37725 -2.77918 0.97613 -1.11459 3.11632 2.95233 0.86160 -1.19067 -1.17546 3.01699 0.96472 -1.04542 1.05859 -3.11766 -2.97142 -0.86741 1.23952 1.06552 -3.11366 -1.00672 1.03453 -3.09552 -1.02677 -3.10888 -0.95574 1.11301 -0.99461 1.15853 -3.05590 -0.58446 -2.69657 1.49988 -2.79209 1.37898 -0.70776 1.38747 -0.72464 -2.81138 -0.96504 3.04895 1.04858 3.13900 0.86981 -1.13056 1.07864 -1.19056 3.09226 -2.47588 0.66317 -0.34109 2.79796 1.73737 -1.40677 0.94136 -1.20420 3.04020 -3.10168 1.03594 -1.00284 -1.06308 3.07454 1.03576 -1.00992 -3.08634 1.05835 3.03483 0.95841 -1.18008 0.98905 -1.08738 3.05732 2.46915 0.35377 -1.68676 0.34245 -1.77294 2.46971 -1.81194 2.35586 0.31533 1.06742 -3.12172 -0.99851 -3.06759 -0.97355 1.14966 -1.03083 1.06321 -3.09676 -0.95165 1.19917 -3.06435 1.15249 -2.97988 -0.96021 -3.09860 -0.94778 1.07188 0.14143 2.24177 -1.96859 2.26012 -1.92273 0.15010 -1.93737 0.16297 2.23579 0.63814 -2.53905 2.72514 -0.45205 -1.46644 1.63955 2.93277 0.81821 -1.21521 0.87009 -1.24447 3.00529 -1.19930 2.96932 0.93590 3.12051 -1.08205 1.02892 -1.09726 0.98336 3.09434 0.98289 3.06351 -1.10870 -0.03688 3.10549 3.10730 -0.03351 -0.13028 3.01056 3.04612 -0.09623 0.02892 -3.11585 3.13422 -0.01056 -0.88869 -3.01613 1.21337 1.22145 -0.90598 -2.95967 -3.02951 1.12623 -0.92746 -2.71961 0.43974 -0.56122 2.59813 1.42939 -1.69444 -3.13718 -0.01337 0.00747 3.13127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000033 0.006269 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126041e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 7 47 22 4 7 8 13 5 9 23 6 14 24 10 11 25 12 16 10 26 27 12 28 29 30 31 15 17 18 32 33 34 35 36 19 37 19 21 38 39 40 20 41 42 43 44 45 46 22 48 49 22 50 1.4811 0.9904 1.2727 1.5609 1.5848 1.5473 1.5552 1.5482 1.5505 1.1117 1.5629 1.5117 1.1133 1.553 1.5759 1.1146 1.5769 1.5377 1.5557 1.1076 1.1075 1.5649 1.1041 1.107 1.1071 1.1057 1.5408 1.5576 1.5607 1.1067 1.1039 1.1021 1.1065 1.1052 1.3681 1.0982 1.4643 1.3809 1.1035 1.1038 1.1029 1.5436 1.1092 1.1057 1.1037 1.1038 1.1051 1.0981 1.5303 1.1047 1.109 1.4701 1.0981 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 14 5 5 5 10 10 11 1 1 1 3 3 12 3 3 3 10 10 26 4 4 4 12 12 28 6 6 6 8 8 30 6 6 6 15 15 17 7 7 7 9 9 32 3 3 3 34 34 35 5 5 19 11 11 19 7 7 7 38 38 39 11 11 11 20 20 41 11 11 11 43 43 44 14 14 15 17 17 17 22 22 48 15 15 22 2 2 20 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 47 7 8 13 8 13 13 5 9 23 9 23 23 6 14 24 14 24 24 10 11 25 11 25 25 3 12 16 12 16 16 10 26 27 26 27 27 12 28 29 28 29 29 8 30 31 30 31 31 15 17 18 17 18 18 9 32 33 32 33 33 34 35 36 35 36 36 19 37 37 19 21 21 38 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 15 46 46 22 48 49 48 49 49 22 50 50 20 21 21 108.8024 100.6977 108.6846 112.5429 117.1859 108.1297 109.4469 112.3174 104.2252 106.7915 119.5567 106.0256 107.2423 108.7393 113.1402 107.5742 110.6405 109.1617 107.4733 111.5089 111.6861 105.6924 114.8695 106.5296 105.8162 113.2064 111.8544 102.6671 102.921 114.4372 112.1033 111.5648 109.5342 110.5799 108.2236 109.882 106.9162 104.0326 112.2972 110.6827 111.7466 111.1166 107.0395 112.1493 110.4426 109.6116 109.8981 108.2375 106.3073 107.8538 110.0933 111.4087 109.1386 108.1055 110.1642 107.4131 109.9299 110.162 111.2533 111.7141 106.3904 112.2599 112.5942 109.6901 106.7784 106.9322 108.3415 122.7705 117.6724 119.557 117.915 122.1033 119.9477 109.1054 112.0143 110.5107 108.373 107.802 108.9212 113.6027 108.4153 109.6524 108.8719 109.0905 106.9943 110.8083 111.6723 110.8023 107.0186 107.9678 108.4117 122.8642 119.9756 117.1601 112.9503 111.3268 110.6686 108.132 107.3954 106.0468 123.8774 120.3036 115.8188 121.4342 121.6219 116.9363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 14 14 14 24 24 24 4 4 6 6 24 24 5 5 5 11 11 11 25 25 25 5 5 5 10 10 10 25 25 25 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 12 12 12 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 17 17 18 18 6 6 6 15 15 15 18 18 18 6 6 6 15 15 15 17 17 17 5 5 37 37 11 11 21 21 11 11 19 19 11 11 11 41 41 41 42 42 42 17 17 48 48 49 49 15 15 50 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 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 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 3 12 16 5 9 23 5 9 23 5 9 23 1 12 16 1 12 16 1 12 16 10 26 27 10 26 27 10 26 27 34 35 36 34 35 36 34 35 36 6 14 24 6 14 24 6 14 24 12 28 29 12 28 29 12 28 29 10 11 25 10 11 25 10 11 25 19 37 19 37 19 37 8 30 31 8 30 31 8 30 31 15 17 18 15 17 18 15 17 18 9 32 33 9 32 33 9 32 33 38 39 40 38 39 40 38 39 40 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 19 21 19 21 19 21 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 15 46 15 46 14 46 14 46 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 66.5017 -49.2253 -169.6012 176.5162 45.6607 -67.6618 -59.7927 169.3518 56.0293 61.6005 -69.2551 177.4224 -160.2828 -39.3589 82.5309 82.1012 -156.9748 -35.085 -42.0932 78.8307 -159.2794 55.895 -63.9081 178.5107 169.0978 49.2948 -68.2864 -67.3756 172.8214 55.2402 -59.9615 60.5811 -178.6933 -170.2895 -49.7469 70.9786 60.9962 -178.4612 -57.7357 59.2962 -177.3515 -58.8047 -178.1462 -54.7939 63.7529 -56.9872 66.3652 -175.0881 -33.5077 -154.5221 85.9175 -159.9572 79.0284 -40.532 79.4923 -41.5221 -161.0826 -55.3088 174.6619 60.055 179.8549 49.8256 -64.7813 61.7837 -68.2456 177.1474 -141.8304 38.0289 -19.5328 160.3265 99.5644 -80.5763 53.9136 -69.0354 174.1614 -177.7373 59.3137 -57.4895 -60.9341 176.1169 59.3137 -57.8786 -176.8646 60.6094 173.861 54.8751 -67.6509 56.6519 -62.3341 175.1399 141.5147 20.3285 -96.6003 19.6714 -101.5148 141.5564 -103.7837 135.0301 18.1013 61.1967 -178.8125 -57.1647 -175.7277 -55.7369 65.9109 -59.0073 60.9835 -177.3687 -54.4733 68.7825 -175.5163 66.1002 -170.644 -54.9428 -177.4879 -54.2321 61.4691 8.087 128.4381 -112.825 129.469 -110.1798 8.5571 -111.0427 9.3085 128.0454 36.5939 -145.5297 156.1865 -25.9371 -83.9885 93.8879 168.0351 46.8692 -69.6185 49.8377 -71.3282 172.1841 -68.7084 170.1257 53.638 178.6111 -62.1836 58.7831 -63.0519 56.1534 177.1201 56.1258 175.3311 -63.7022 -2.113 177.9236 178.0303 -1.9331 -7.4861 172.4783 174.59 -5.4457 1.7169 -178.4593 179.5512 -0.625 -50.872 -172.751 69.575 70.0378 -51.8412 -169.5152 -173.5285 64.5925 -53.0815 -155.8104 25.1734 -32.151 148.8328 81.8905 -97.1257 -179.8072 -0.793 0.3618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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11.173957 0.000000 2.560260 8.664722 0.000000 3.765458 7.877306 1.560886 0.000000 5.069161 6.572189 2.582331 1.548159 0.000000 5.538374 5.655712 3.013035 2.528622 1.562854 0.000000 1.481076 9.997808 1.584787 2.422041 3.859605 4.425406 0.000000 3.391183 7.996313 1.547340 2.525489 3.013398 2.579560 2.673300 0.000000 3.751593 9.071610 2.455560 1.550483 2.677489 3.990517 2.532263 3.831365 0.000000 4.805651 6.656593 2.565967 2.956482 2.575708 1.553039 4.021215 1.555743 4.430505 0.000000 7.040556 4.293134 4.506719 3.943569 2.597309 1.575866 5.971136 4.011302 5.262339 2.637004 0.000000 2.533562 10.312415 2.473001 2.455500 3.900690 4.934505 1.576889 3.891420 1.564880 4.951352 6.378091 0.000000 2.843658 9.202779 1.555203 2.591583 3.113288 3.699357 2.542451 2.532839 3.038869 3.092719 4.911527 3.086980 0.000000 6.289962 6.106474 3.937964 2.553722 1.511706 2.528517 4.968026 4.421174 3.168695 3.908974 2.940193 4.643715 4.487733 0.000000 7.881962 3.664022 5.334733 4.351093 2.981529 2.519155 6.641126 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2.173673 4.300178 4.084818 3.494173 4.620520 5.200086 2.639509 4.611318 5.229708 5.313782 6.138932 6.298028 6.779411 2.475256 4.050317 2.603321 0.000000 3.229600 8.757444 2.196712 3.501969 4.018418 3.533689 3.009995 1.107491 4.640232 2.195173 4.823897 4.424374 2.741523 5.473257 6.040651 3.366636 5.119749 5.284272 6.256366 6.639921 7.198656 7.544788 3.713744 4.188256 3.797621 1.779652 0.000000 4.638665 9.073473 3.414665 2.218586 3.131013 4.456678 3.355528 4.645084 1.104121 5.160098 5.616179 2.224467 4.129355 3.115047 5.500118 3.975890 6.911385 6.138243 4.377029 8.093171 6.722549 7.967002 2.414914 3.582482 4.446288 4.718465 5.537821 0.000000 4.182501 9.253962 2.923109 2.200448 2.843233 4.308684 3.221545 4.349977 1.107030 4.745361 5.393692 2.218692 2.932485 3.276079 5.591452 4.418270 6.786024 5.482137 4.634124 7.984529 6.924583 8.068218 3.072114 2.704903 4.722340 4.831795 5.081447 1.777903 0.000000 4.984023 6.979908 2.885584 3.440476 2.902553 2.199704 4.413251 2.195100 4.742257 1.107115 2.894691 5.273909 2.812296 4.271961 4.315129 5.154067 3.413007 2.898996 4.782495 4.785598 5.451322 5.734780 3.978700 2.710837 3.085966 3.089544 2.496661 5.582374 4.814701 0.000000 5.521679 6.372004 3.505771 3.930830 3.528211 2.187999 4.822078 2.172488 5.444473 1.105734 2.867120 5.890000 4.087116 4.708430 4.227296 5.031696 2.686803 3.600906 4.951789 4.179347 5.138505 5.203844 3.978804 3.852815 2.472664 2.448410 2.516744 6.114748 5.827220 1.770825 0.000000 2.562660 11.108892 3.072358 3.277297 4.568471 5.685633 2.213867 4.558940 2.220205 5.592950 7.067480 1.106734 3.160718 5.332901 7.505710 3.409479 8.231656 7.282654 6.689739 9.615755 8.857616 9.889941 3.838100 4.551137 5.928701 4.924616 4.927574 2.913206 2.370812 5.725471 6.574735 0.000000 3.095906 10.827015 3.363253 3.167081 4.646306 5.637422 2.214777 4.622093 2.223911 5.750271 7.093266 1.103927 4.163319 5.183214 7.328992 2.593889 8.158630 7.662399 6.449849 9.542144 8.591710 9.671597 3.190642 5.032996 5.541145 4.581097 5.168502 2.387296 3.008447 6.201049 6.614620 1.770035 0.000000 3.930753 8.491774 2.220762 2.873495 2.801827 3.287779 3.523811 2.813432 3.521519 2.772461 4.226579 3.959703 1.102087 4.159074 5.262735 4.801607 5.263296 3.897475 5.140973 6.555588 6.584507 7.225282 3.858028 2.111731 4.183015 3.854359 3.101743 4.535635 3.236264 2.195452 3.776837 4.067389 5.037655 0.000000 2.945798 9.869824 2.228259 2.885278 3.520352 4.453765 2.727912 3.518471 2.736825 4.098519 5.619050 2.728333 1.106454 4.672748 6.396590 4.248178 6.764592 5.445132 5.913669 8.099237 7.772086 8.607191 3.890608 3.012629 5.113685 4.371566 3.771144 3.812979 2.352784 3.813955 5.136136 2.478340 3.823807 1.772810 0.000000 2.616742 9.880131 2.190535 3.541368 4.102458 4.422316 2.861734 2.749131 4.003227 3.464626 5.608873 3.715177 1.105223 5.533399 6.722102 4.125844 6.403983 5.489633 6.602636 7.819230 8.040114 8.610584 4.336704 3.706164 5.075896 3.733148 2.492845 5.101001 3.945462 3.080958 4.280584 3.660620 4.733158 1.773585 1.793151 0.000000 6.358251 6.994180 4.270729 2.776505 2.243539 3.518880 5.025814 5.047617 2.817597 4.785265 4.035134 4.360681 4.783358 1.098246 3.476727 5.662417 5.475076 4.476964 2.135423 6.335144 4.598155 5.956029 3.045124 2.699342 3.666476 5.222529 6.088383 2.476947 2.854600 5.121901 5.655901 4.983863 4.782180 4.603255 4.725899 5.875264 0.000000 2.582292 11.139513 3.563042 4.037294 5.535661 5.917213 2.166372 4.120332 3.997672 5.579155 7.486158 2.804323 4.689988 6.395408 7.994275 1.103537 8.146736 8.279361 7.484713 9.636626 9.179888 9.999126 3.686391 6.075385 5.609794 3.724151 4.338586 4.358241 4.912661 6.207928 6.126682 3.466348 2.451231 5.661355 4.834808 4.835958 6.349391 0.000000 3.357629 9.418885 2.874610 2.899326 4.234822 4.454411 2.203528 3.177642 3.348735 4.392894 5.976334 2.864866 4.352608 4.987551 6.372188 1.103850 6.603388 6.957982 5.928564 8.043726 7.491349 8.311413 2.192154 5.001676 3.968537 2.534311 3.777607 3.593153 4.401470 5.216405 4.900163 3.883556 2.735212 5.084476 4.709836 4.765959 5.088884 1.790027 0.000000 2.567893 10.154834 2.930413 3.779024 5.033942 4.974809 2.183894 2.823816 4.379910 4.320431 6.510576 3.543239 4.156680 6.137149 7.264205 1.102900 6.922511 7.343676 7.075367 8.444230 8.404796 9.008678 3.421025 5.581270 4.682263 2.315127 2.861748 4.955150 5.247122 5.003987 4.664946 4.268485 3.670713 4.991012 4.698345 4.135913 6.398058 1.782801 1.795668 0.000000 7.692519 3.923058 5.380055 5.039305 4.147138 2.677283 6.655746 4.357743 6.526679 3.174270 2.179027 7.378484 6.147111 4.532593 2.840586 6.644181 1.109216 3.503551 4.029134 2.172757 3.111887 2.885008 4.783130 4.745356 2.421927 4.208112 5.023866 6.820514 6.946781 3.827970 2.650850 8.225003 7.930918 5.681084 7.031100 6.634226 5.585952 7.708215 6.094205 6.464008 0.000000 7.583198 4.576978 5.328580 5.333060 4.325851 2.882093 6.784684 4.255589 6.814706 2.794273 2.192562 7.609725 5.673493 5.037688 3.483390 7.068129 1.105734 2.740473 4.717704 2.173016 3.923419 3.501987 5.416708 4.522972 3.260015 4.508253 4.664476 7.337755 7.023689 2.942628 2.205253 8.280530 8.355432 5.010452 6.621498 5.999106 6.126427 8.170856 6.768750 6.800894 1.780438 0.000000 8.476914 4.317958 6.030834 5.590073 4.103369 3.554447 7.583511 5.678702 6.674168 4.204771 2.208564 7.873329 5.909612 4.261221 2.784300 8.303485 2.778371 1.103705 3.749128 2.801401 3.214045 3.281608 6.037602 3.821341 4.351516 6.221242 6.290096 7.086200 6.464617 3.876251 4.409224 8.349234 8.717818 4.936447 6.493048 6.532097 5.209216 9.351768 7.981526 8.389907 3.828337 3.021268 0.000000 7.192172 5.554975 4.788005 4.238699 2.773176 2.875720 6.277824 4.851171 5.108316 3.648336 2.219576 6.358335 4.547365 3.016007 2.740809 7.183221 3.529331 1.103806 3.019102 4.127155 3.754318 4.403975 4.890519 2.228992 3.841894 5.508561 5.558139 5.559823 4.770489 3.274370 4.282417 6.749570 7.235579 3.599709 4.952010 5.330955 3.828046 8.163627 6.924833 7.439068 4.365431 3.788066 1.774736 0.000000 7.012342 5.667859 4.724758 4.691913 3.452100 2.835726 6.308461 4.305826 5.852039 2.886402 2.209534 6.806485 4.433044 4.231219 3.485455 7.123385 2.840292 1.105099 4.246381 3.615587 4.360285 4.497310 5.276101 2.999891 3.851722 5.040554 4.746283 6.501826 5.659751 2.254138 3.212100 7.208436 7.742398 3.443113 5.148165 4.900206 5.177774 8.176110 6.998091 7.112588 3.788767 2.572476 1.786596 1.791695 0.000000 8.378075 4.932031 6.004612 4.613424 3.523812 3.935864 7.007218 6.248550 5.150904 5.480015 3.558788 6.637636 6.584045 2.139776 2.194968 7.395072 4.699603 4.188325 1.098119 5.005326 2.665948 4.135102 4.584452 4.044114 3.904388 6.282913 7.311695 4.803610 5.243336 5.877590 6.009923 7.356644 7.015562 6.137427 6.782149 7.606022 2.458681 8.199768 6.642378 7.935127 4.831268 5.646886 4.460520 3.850113 5.210032 0.000000 0.990386 11.421563 2.791243 3.958701 5.142064 5.769603 2.029777 3.821774 3.750771 5.061342 7.191670 2.632079 2.537990 6.357838 8.045902 3.235054 8.069371 7.326813 7.612453 9.549645 9.400531 10.160764 4.525587 5.008035 6.115593 4.365998 3.655670 4.714447 3.917232 5.041429 5.874030 2.280548 3.367208 3.614356 2.369208 2.266339 6.372892 3.443593 4.149147 3.524702 8.082819 7.820926 8.415566 7.037315 6.925812 8.488759 0.000000 9.936956 2.606044 7.586079 7.251611 6.087609 4.747144 8.980581 6.569770 8.680380 5.175978 3.551125 9.659150 8.066127 6.245189 3.927027 9.082940 2.200820 4.178460 5.381912 1.104707 3.409740 2.148129 7.137003 6.422175 4.772615 6.577913 7.084794 8.963195 8.920401 5.442415 4.568922 10.425963 10.283001 7.373463 8.936211 8.499821 7.311241 10.159666 8.565624 8.861503 2.476949 2.559421 3.814654 5.187068 4.476660 5.946545 10.227403 0.000000 9.662836 2.890254 7.228819 6.862139 5.495918 4.407739 8.744267 6.450333 8.172729 4.917418 2.937266 9.272238 7.410540 5.631289 3.403604 9.141533 2.195763 2.918938 4.810956 1.109049 3.093817 2.141647 7.006320 5.556161 4.808633 6.727349 6.986332 8.519029 8.198198 4.875772 4.603423 9.906376 10.016786 6.551870 8.180107 7.902748 6.678207 10.230677 8.713419 9.037355 3.095508 2.478113 2.251908 3.882888 3.280056 5.409001 9.785357 1.768530 0.000000 9.886944 2.617343 7.377513 6.240903 4.977704 4.610129 8.566579 7.133095 7.156917 6.020381 3.558099 8.540472 7.983967 4.048166 2.154815 8.782401 3.944342 4.303449 2.685252 3.537424 1.098122 2.184755 6.084187 5.481321 4.480680 7.083163 8.098894 6.956725 7.317525 6.430379 6.144713 9.328384 8.963464 7.383520 8.432928 8.863866 4.727219 9.701764 7.996012 9.076644 4.080706 5.016015 4.093021 4.493776 5.340901 2.418488 10.085409 4.280963 4.030345 0.000000 0.7343393 0.1487388 0.1388403 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= 266 266 266 267 267 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15901 LenP2D= 50927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.86D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.586178000430 -927.693221617170 -0.107043616739 -927.993041580278 -0.299819963108 -925.014076724211 2.978964856067 -927.820749497589 -2.806672773378 -928.085073035438 -0.264323537850 -928.094775063006 -0.009702027568 -928.096391409225 -0.001616346219 -928.096991175805 -0.000599766580 -928.096995093321 -0.000003917516 -928.096805876718 0.000189216603 -928.096806536968 -0.000000660249 -928.096806657746 -0.000000120779 -928.096807163364 -0.000000505618 -928.096807181765 -0.000000018401 -928.096807183719 -0.000000001954 -928.096807183898 -0.000000000179 -928.096807183960 -0.000000000062 -928.096807183924 0.000000000035 -928.096807184 19 9.244115769672e+02 -6.043768403370e+03 2.248854882903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 983040000 MDV= 252156860 LenX= 252156860 LenY= 252080243 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72240866e+00 2.69244917e-01 7.56656823e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024289531 -0.026737945 -0.010944271 0.058489461 0.005269338 -0.016463201 0.012645276 -0.006651989 -0.001565325 0.003242892 0.001204272 0.009191202 0.004960752 -0.000621818 -0.011676310 0.000097707 0.001058611 0.005907211 0.005267724 0.011238802 -0.003078435 -0.000278164 0.000452724 -0.000057456 0.001267650 0.010881839 0.001455176 0.001768073 0.002608986 0.001469111 -0.000121549 -0.005944610 -0.002228060 0.002070477 0.011731741 -0.004128435 0.000007684 0.002473691 -0.004798493 -0.020695913 -0.003163092 0.004125606 -0.032257238 0.001019385 0.003107133 -0.004204178 -0.007439119 0.001302734 -0.004292469 -0.000050636 0.002736966 0.000404669 0.001449831 0.003124360 0.017096964 0.001876408 -0.000948768 -0.006333329 -0.002059011 -0.005352424 0.024976731 -0.017778272 -0.004427054 -0.036157717 0.011598445 0.011565693 0.001178345 -0.004258727 -0.006264671 -0.002561174 -0.004066352 0.010550818 0.000532712 0.004293601 -0.006132642 -0.001448087 0.002068201 -0.007453803 -0.003467963 -0.006209744 0.001702977 0.002136893 0.006307008 -0.001226354 0.002612121 0.001969585 0.006758349 0.000273886 -0.001692442 0.008050529 0.004984415 -0.004504348 -0.002694615 -0.006341472 -0.002481152 0.004319771 -0.004254954 0.000415242 -0.004122096 0.006282626 0.000567744 0.001224404 -0.003830213 0.006731061 0.003487906 -0.002863230 -0.004772503 -0.002091478 -0.006977340 0.005846756 0.000105281 -0.004842029 0.003770567 0.000914748 0.005547625 0.003299410 -0.001525081 0.002643038 -0.005855930 -0.000395740 -0.002702142 0.001529951 -0.006101244 -0.004800586 -0.004364794 0.002726679 0.005804013 0.000559227 -0.000001198 -0.004029237 0.005337484 0.002113356 -0.003034884 -0.006144425 0.000724702 0.006093058 0.005535424 -0.001687308 -0.003754455 0.003514030 0.013745164 0.006760242 -0.003681784 -0.000570700 0.002973793 -0.002245911 0.006938434 0.003419028 0.006115238 -0.001413146 0.058489461 0.009101083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.112100477774 -928.112130582140 -0.000030104366 -928.112128858832 0.000001723308 -928.112131040879 -0.000002182047 -928.112131117514 -0.000000076635 -928.112131149538 -0.000000032024 -928.112131154443 -0.000000004905 -928.112131154741 -0.000000000298 -928.112131154680 0.000000000060 -928.112131155 9 9.232472994612e+02 -6.006311941518e+03 2.230764239695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 983040000 MDV= 252156860 LenX= 252156860 LenY= 252080243 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755362 -18.736253 -9.972592 -9.959151 -9.932505 -9.929861 -9.919699 -9.916050 -9.914656 -9.914431 -9.912785 -9.908085 -9.903945 -9.902489 -9.901996 -9.900303 -9.899243 -9.898972 -9.895207 -9.894232 -9.893551 -9.883211 -0.927141 -0.924918 -0.803243 -0.779946 -0.735960 -0.727976 -0.701520 -0.685509 -0.669781 -0.665029 -0.646290 -0.624133 -0.610289 -0.581942 -0.572365 -0.557296 -0.545595 -0.518543 -0.510451 -0.483339 -0.474254 -0.458312 -0.448556 -0.439206 -0.429067 -0.422432 -0.417912 -0.400926 -0.399170 -0.393085 -0.383566 -0.375820 -0.372748 -0.365773 -0.361311 -0.359331 -0.355737 -0.351228 -0.347575 -0.341271 -0.336398 -0.334998 -0.328124 -0.324325 -0.317968 -0.315470 -0.309911 -0.302345 -0.291367 -0.288940 -0.284482 -0.282388 -0.280302 -0.271553 -0.270379 -0.260387 -0.253176 -0.213891 -0.209469 -0.184611 -0.100719 -0.015137 0.030722 0.035497 0.060868 0.065904 0.075459 0.075667 0.086684 0.089470 0.095764 0.100101 0.103397 0.107851 0.115288 0.117395 0.120199 0.122895 0.125394 0.126460 0.135265 0.137314 0.141475 0.143022 0.148689 0.152324 0.156235 0.159772 0.161471 0.169574 0.173664 0.174702 0.182078 0.187131 0.190194 0.195620 0.196722 0.205184 0.210349 0.213956 0.215808 0.218470 0.224254 0.229527 0.230822 0.240784 0.246138 0.250137 0.258367 0.262245 0.265656 0.274144 0.276602 0.292301 0.297797 0.301545 0.303693 0.312914 0.315611 0.322006 0.326606 0.333712 0.336515 0.345847 0.348983 0.353494 0.359861 0.363860 0.371749 0.373086 0.374152 0.386257 0.392162 0.394144 0.398684 0.411679 0.417516 0.427247 0.433781 0.434682 0.441981 0.446116 0.447336 0.456059 0.465399 0.471632 0.478941 0.480093 0.492477 0.498155 0.499143 0.510148 0.518031 0.527177 0.540662 0.549467 0.563836 0.577283 0.583285 0.587780 0.591682 0.603744 0.613435 0.623730 0.628928 0.651239 0.655199 0.675503 0.690146 0.705922 0.726802 0.735227 0.756630 0.784206 0.797918 0.815886 0.834453 0.838604 0.856177 0.871318 0.875245 0.875990 0.903491 0.908322 0.920925 0.926408 0.946233 0.962462 0.969256 0.982065 0.988632 0.993286 1.001871 1.014349 1.022148 1.028418 1.046854 1.056804 1.068691 1.082907 1.087642 1.102320 1.110665 1.123795 1.132567 1.137700 1.147236 1.154729 1.159715 1.179239 1.188437 1.197714 1.204522 1.221758 1.238636 1.251598 1.273221 1.278917 1.306229 1.319017 1.339677 1.351466 1.375644 1.411677 1.444682 1.459059 1.482213 1.511222 1.613935 1.646929 1.716495 1.798690 22.359573 22.475960 22.506032 22.549252 22.585175 22.600411 22.605962 22.619803 22.634509 22.641554 22.669965 22.675475 22.682483 22.701102 22.709900 22.734550 22.747872 22.755321 22.759129 22.788154 41.571986 41.576742 29.117355 29.117351 15.956566 15.961033 15.954219 15.958093 15.954467 15.955929 15.953850 15.958176 15.957749 15.956540 15.952579 15.956941 15.957391 15.956867 15.955342 15.956834 15.956664 15.955622 15.955635 15.955122 2.614590 2.483701 1.334865 1.394559 1.458438 1.423139 1.442483 1.501686 1.512282 1.449255 1.472546 1.386396 1.482109 1.393339 1.449770 1.346361 1.483744 1.423774 1.384720 1.254221 1.497590 1.170550 1.145666 1.035669 1.063123 1.152800 1.138142 1.069730 1.157420 1.200226 1.253661 1.186671 1.139886 1.351457 1.283770 1.310036 1.135345 1.385465 1.154987 1.260662 1.225897 1.232941 1.433863 1.263955 1.522418 1.173269 1.327751 1.288112 1.436035 1.413114 1.449401 1.467699 1.307217 1.564143 1.314421 1.647604 1.522163 2.036983 1.517342 2.334163 1.664643 1.703951 1.498011 1.339082 1.149337 1.219941 1.221600 1.163111 1.215321 1.114231 1.183224 1.193689 1.191536 1.128279 1.267528 1.129537 1.208022 1.104106 1.231934 1.202180 1.353332 1.180992 1.302944 1.403901 1.366333 1.158285 1.355351 1.240405 1.270971 1.220857 1.326758 1.555943 1.304787 1.244829 1.567236 1.290004 1.400464 1.359018 1.410135 1.495055 1.393579 1.337651 1.335632 1.437051 1.513551 1.460516 1.401341 1.588034 1.504321 1.653947 1.722918 1.572676 1.499710 1.608405 1.534758 1.585945 1.449300 1.608050 1.715872 1.499966 1.757366 1.860437 1.732351 1.887447 1.708910 2.029297 1.938375 1.913342 1.738475 2.044137 1.924438 1.933004 2.178131 2.115845 1.984098 2.472043 1.683030 2.114525 1.961369 2.327970 2.164367 2.014606 2.114033 2.060062 2.233251 2.277437 1.941309 2.198909 2.091135 2.197778 2.288702 2.494553 2.052222 2.173580 2.302862 2.296514 2.230347 2.124504 2.317038 2.018254 2.012991 1.932728 2.122990 2.050184 1.984608 2.013939 2.296193 2.104219 2.322626 2.258619 2.048405 2.312602 2.160959 2.382011 2.223341 2.350994 2.112713 2.499896 2.435133 2.835105 2.941189 2.795178 2.891190 2.634864 2.856227 2.831746 2.960554 2.951722 3.035833 2.970856 2.891644 2.919756 2.989047 3.018399 2.936194 2.989717 2.975017 2.821328 2.862755 2.832106 2.859040 2.892155 2.714523 2.715083 2.702510 2.683738 2.721465 2.658878 2.822615 2.761101 2.867019 2.779033 2.696581 2.726576 2.723997 2.721754 2.782680 2.890684 2.830102 2.838472 2.997360 2.883765 2.989552 2.881121 2.988634 2.934708 3.197414 3.237410 3.380265 3.289696 5.088881 5.169393 57.414963 57.417980 57.408594 57.394691 57.412061 57.411777 57.410542 57.404493 57.399177 57.398767 57.389761 57.389311 57.403573 57.375674 57.396015 57.399534 57.396677 57.384635 57.395104 57.411579 105.842762 105.843536 9.232472994612D+02 PT5197.100S Mon Jan 8 10:39:03 2018 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.424008 -0.210528 0.456745 -0.192913 -0.215105 -0.115220 0.220859 -0.560736 -0.574777 -0.558920 0.245659 -0.551512 -0.904958 -0.236559 0.569725 -0.817019 -0.521220 -0.831557 -0.434762 -0.562117 -0.617365 0.144349 0.251406 0.253603 0.220207 0.222452 0.230152 0.226644 0.233247 0.226711 0.227763 0.220935 0.233024 0.241794 0.225867 0.253064 0.234394 0.239562 0.222351 0.243204 0.225581 0.225551 0.238977 0.239048 0.227777 0.230965 0.335140 0.247792 0.246621 0.268109 0.00000 -9.92986 -9.91970 -9.91605 -9.91466 -9.91443 -9.91279 -9.90808 -9.90394 -9.90249 -9.90200 -9.90030 -9.89924 -9.89897 -9.89521 -9.89423 -9.89355 -9.88321 -0.92714 -0.92492 -0.80324 -0.77995 -0.73596 -0.72798 -0.70152 -0.68551 -0.66978 -0.66503 -0.64629 -0.62413 -0.61029 -0.58194 -0.57237 -0.55730 -0.54560 -0.51854 -0.51045 -0.48334 -0.47425 -0.45831 -0.44856 -0.43921 -0.42907 -0.42243 -0.41791 -0.40093 -0.39917 -0.39309 -0.38357 -0.37582 -0.37275 -0.36577 -0.36131 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13237 0.85938 0.94626 0.92229 1.15886 1.22763 1.04748 0.41067 0.47254 0.26452 1.13255 0.85914 0.97631 0.86988 1.05284 1.34163 0.96453 0.23947 0.45334 0.34867 1.17439 0.81385 0.71887 0.53427 0.85610 0.86386 0.84612 -0.10907 -0.03951 -0.09726 1.17433 0.81393 0.71693 0.61656 0.86007 0.85557 0.89866 0.03261 0.04144 0.16970 1.17427 0.81389 0.71921 0.62690 0.87509 0.86570 0.90079 0.05967 0.02528 0.13757 1.17436 0.81396 0.71697 0.62823 0.84875 0.85888 0.89437 -0.01327 0.06376 0.13351 1.17457 0.81379 0.73787 0.54190 0.78251 0.81678 0.86996 -0.00475 0.02806 0.03232 1.17428 0.81409 0.71808 0.68365 0.86076 0.89658 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AuxInfo=1/0/N:18,13,16,19,14,20,10,9,17,8,12,21,15,22,5,6,4,11,3,7,2,1/CRV:4.3,5.3,12.3,13.3,14.3,21.1/rA:50OO1CCCCCCCCCCCC3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s6;s7s9;s3;s5;s11;s7;s11;s11;s14s15;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s1;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227054 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:18,13,16,19,14,20,10,9,17,8,12,21,15,22,5,6,4,11,3,7,2,1/CRV:4.3,5.3,12.3,13.3,14.3,21.1/rA:50OO1CCCCCCCCCCCC3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s6;s7s9;s3;s5;s11;s7;s11;s11;s14s15;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s1;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28572.inp" -scrdir="/scratch/" chk=000227054-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 000227054 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000072 0.010384 0.003265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.1882650583 276 640 276 82 82 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 50 50 50 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 0 272.21279999999985 AuxInfo=1/0/N:18,13,16,19,14,20,10,9,17,8,12,21,15,22,5,6,4,11,3,7,2,1/CRV:4.3,5.3,12.3,13.3,14.3,21.1/rA:50OO1CCCCCCCCCCCC3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s6;s7s9;s3;s5;s11;s7;s11;s11;s14s15;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s1;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.173957 0.000000 2.560260 8.664722 0.000000 3.765458 7.877306 1.560886 0.000000 5.069161 6.572190 2.582330 1.548159 0.000000 5.538374 5.655712 3.013035 2.528622 1.562854 0.000000 1.481076 9.997808 1.584788 2.422041 3.859605 4.425407 0.000000 3.391182 7.996313 1.547340 2.525489 3.013398 2.579560 2.673301 0.000000 3.751592 9.071611 2.455560 1.550483 2.677489 3.990518 2.532263 3.831365 0.000000 4.805651 6.656593 2.565967 2.956482 2.575708 1.553039 4.021215 1.555743 4.430505 0.000000 7.040555 4.293134 4.506718 3.943569 2.597308 1.575866 5.971136 4.011302 5.262338 2.637004 0.000000 2.533562 10.312415 2.473002 2.455501 3.900690 4.934506 1.576889 3.891421 1.564879 4.951353 6.378091 0.000000 2.843658 9.202779 1.555202 2.591583 3.113287 3.699357 2.542452 2.532839 3.038868 3.092719 4.911526 3.086980 0.000000 6.289963 6.106474 3.937964 2.553723 1.511706 2.528518 4.968027 4.421174 3.168696 3.908975 2.940192 4.643715 4.487733 0.000000 7.881962 3.664022 5.334732 4.351094 2.981529 2.519156 6.641126 5.090673 5.444115 3.942435 1.540767 6.757637 5.872542 2.487911 0.000000 2.357321 10.126098 2.625339 3.171362 4.598018 4.856131 1.537708 3.045203 3.486734 4.485375 6.426693 2.583780 3.915505 5.563181 7.010168 0.000000 7.807705 3.719271 5.405002 5.091748 3.964748 2.568291 6.830225 4.492208 6.539495 3.064925 1.557628 7.487608 5.904607 4.379472 2.524644 7.058454 0.000000 7.377600 4.898938 4.929452 4.536540 3.092591 2.591252 6.483794 4.638137 5.654748 3.220591 1.560689 6.800922 4.835204 3.502962 2.510836 7.236809 2.556936 0.000000 7.495966 4.859508 5.045660 3.756045 2.528966 2.854569 6.165670 5.211202 4.517171 4.391032 2.574961 5.961847 5.614041 1.368060 1.464257 6.607581 3.848924 3.289939 0.000000 9.324920 2.448036 6.884338 6.447144 5.176574 3.958471 8.324276 6.031118 7.816614 4.576860 2.595090 8.884367 7.295786 5.271727 2.941198 8.557942 1.543649 3.163268 4.405355 0.000000 9.201213 2.396378 6.662605 5.683975 4.357400 3.757260 7.948262 6.287281 6.761387 5.073063 2.557835 8.080205 7.226294 3.725167 1.380947 8.201081 2.862858 3.379360 2.463722 2.557576 0.000000 9.931740 1.272651 7.414226 6.665181 5.344891 4.402187 8.775462 6.770856 7.892885 5.416962 3.020655 9.112611 7.930659 5.000629 2.516220 8.969735 2.562609 3.714864 3.845672 1.530315 1.470076 0.000000 4.105771 7.712051 2.162142 1.111710 2.140788 2.676773 2.652146 2.681711 2.159108 3.215548 4.116359 2.819464 3.520250 2.807380 4.366528 2.814273 5.072229 5.037409 3.806072 6.426805 5.585911 6.557422 0.000000 5.139595 6.973994 2.785621 2.162677 1.113334 2.196423 4.148203 3.365674 2.949135 2.827603 2.900320 4.130832 2.706504 2.129663 3.465968 5.168509 4.325620 2.794342 3.089809 5.456281 4.824988 5.737085 3.054426 0.000000 5.721816 5.570433 3.337651 2.703308 2.151086 1.114606 4.492009 2.785221 4.166881 2.153896 2.164062 5.027867 4.380797 2.757855 2.665295 4.573047 2.768444 3.516495 2.944529 4.122448 3.729323 4.397169 2.372380 3.079520 0.000000 3.724904 7.945362 2.183379 2.786340 3.420145 2.852733 2.852430 1.107599 4.095625 2.173673 4.300178 4.084817 3.494172 4.620520 5.200086 2.639508 4.611318 5.229708 5.313782 6.138932 6.298028 6.779411 2.475256 4.050317 2.603321 0.000000 3.229600 8.757444 2.196712 3.501969 4.018417 3.533689 3.009995 1.107490 4.640232 2.195173 4.823897 4.424374 2.741523 5.473257 6.040650 3.366636 5.119749 5.284271 6.256366 6.639921 7.198656 7.544787 3.713744 4.188256 3.797620 1.779652 0.000000 4.638665 9.073473 3.414665 2.218586 3.131013 4.456678 3.355529 4.645084 1.104121 5.160098 5.616179 2.224467 4.129355 3.115047 5.500118 3.975890 6.911385 6.138243 4.377029 8.093171 6.722549 7.967002 2.414914 3.582482 4.446287 4.718465 5.537821 0.000000 4.182501 9.253962 2.923110 2.200448 2.843233 4.308685 3.221545 4.349977 1.107030 4.745361 5.393692 2.218692 2.932485 3.276079 5.591453 4.418269 6.786025 5.482138 4.634124 7.984530 6.924583 8.068218 3.072114 2.704904 4.722340 4.831794 5.081447 1.777902 0.000000 4.984023 6.979908 2.885583 3.440476 2.902552 2.199703 4.413251 2.195100 4.742256 1.107115 2.894690 5.273910 2.812296 4.271960 4.315128 5.154067 3.413007 2.898996 4.782495 4.785597 5.451321 5.734779 3.978700 2.710837 3.085966 3.089543 2.496661 5.582374 4.814701 0.000000 5.521678 6.372005 3.505771 3.930830 3.528211 2.187999 4.822077 2.172488 5.444473 1.105734 2.867121 5.890000 4.087116 4.708431 4.227296 5.031696 2.686803 3.600906 4.951789 4.179347 5.138505 5.203844 3.978804 3.852816 2.472665 2.448410 2.516743 6.114748 5.827220 1.770825 0.000000 2.562660 11.108892 3.072358 3.277297 4.568471 5.685633 2.213867 4.558939 2.220204 5.592950 7.067479 1.106734 3.160718 5.332901 7.505710 3.409478 8.231655 7.282653 6.689739 9.615755 8.857615 9.889940 3.838100 4.551136 5.928701 4.924615 4.927574 2.913205 2.370812 5.725471 6.574734 0.000000 3.095905 10.827016 3.363253 3.167081 4.646306 5.637423 2.214777 4.622093 2.223910 5.750271 7.093266 1.103927 4.163319 5.183214 7.328993 2.593889 8.158629 7.662399 6.449849 9.542144 8.591711 9.671596 3.190643 5.032995 5.541145 4.581097 5.168503 2.387296 3.008446 6.201048 6.614620 1.770035 0.000000 3.930753 8.491773 2.220761 2.873495 2.801826 3.287779 3.523812 2.813432 3.521519 2.772461 4.226578 3.959703 1.102087 4.159073 5.262734 4.801607 5.263295 3.897474 5.140972 6.555588 6.584506 7.225281 3.858028 2.111730 4.183014 3.854358 3.101743 4.535634 3.236264 2.195452 3.776837 4.067389 5.037655 0.000000 2.945799 9.869824 2.228259 2.885279 3.520352 4.453765 2.727913 3.518471 2.736825 4.098519 5.619049 2.728333 1.106454 4.672748 6.396590 4.248178 6.764592 5.445132 5.913669 8.099237 7.772086 8.607191 3.890609 3.012629 5.113684 4.371565 3.771143 3.812979 2.352784 3.813954 5.136136 2.478340 3.823808 1.772810 0.000000 2.616743 9.880131 2.190535 3.541368 4.102457 4.422315 2.861734 2.749131 4.003227 3.464626 5.608872 3.715177 1.105223 5.533398 6.722102 4.125843 6.403982 5.489632 6.602636 7.819229 8.040114 8.610583 4.336704 3.706163 5.075896 3.733147 2.492845 5.101001 3.945462 3.080957 4.280583 3.660620 4.733158 1.773585 1.793150 0.000000 6.358251 6.994180 4.270728 2.776505 2.243539 3.518880 5.025814 5.047618 2.817597 4.785265 4.035133 4.360681 4.783358 1.098246 3.476727 5.662417 5.475077 4.476964 2.135424 6.335144 4.598156 5.956029 3.045124 2.699342 3.666476 5.222529 6.088383 2.476947 2.854600 5.121901 5.655901 4.983863 4.782180 4.603254 4.725899 5.875263 0.000000 2.582292 11.139513 3.563042 4.037294 5.535660 5.917212 2.166371 4.120332 3.997671 5.579155 7.486157 2.804322 4.689988 6.395408 7.994275 1.103536 8.146736 8.279361 7.484713 9.636626 9.179888 9.999125 3.686391 6.075385 5.609793 3.724150 4.338585 4.358241 4.912661 6.207928 6.126682 3.466348 2.451231 5.661354 4.834808 4.835957 6.349391 0.000000 3.357629 9.418885 2.874611 2.899325 4.234822 4.454411 2.203528 3.177642 3.348736 4.392894 5.976333 2.864866 4.352608 4.987551 6.372188 1.103850 6.603388 6.957982 5.928564 8.043726 7.491349 8.311413 2.192154 5.001676 3.968537 2.534310 3.777607 3.593154 4.401471 5.216405 4.900163 3.883556 2.735213 5.084475 4.709837 4.765959 5.088884 1.790028 0.000000 2.567892 10.154835 2.930414 3.779024 5.033942 4.974809 2.183894 2.823816 4.379910 4.320431 6.510575 3.543239 4.156680 6.137150 7.264205 1.102901 6.922511 7.343676 7.075368 8.444230 8.404796 9.008678 3.421025 5.581270 4.682263 2.315126 2.861748 4.955151 5.247122 5.003987 4.664946 4.268485 3.670713 4.991012 4.698346 4.135914 6.398058 1.782801 1.795668 0.000000 7.692519 3.923058 5.380055 5.039305 4.147138 2.677282 6.655746 4.357743 6.526679 3.174270 2.179027 7.378484 6.147111 4.532593 2.840585 6.644181 1.109216 3.503551 4.029134 2.172757 3.111886 2.885007 4.783129 4.745356 2.421927 4.208112 5.023866 6.820514 6.946781 3.827970 2.650851 8.225002 7.930918 5.681083 7.031100 6.634226 5.585952 7.708215 6.094205 6.464009 0.000000 7.583199 4.576978 5.328580 5.333060 4.325851 2.882093 6.784684 4.255589 6.814706 2.794273 2.192562 7.609725 5.673494 5.037688 3.483390 7.068130 1.105734 2.740472 4.717704 2.173016 3.923418 3.501987 5.416709 4.522973 3.260015 4.508254 4.664476 7.337756 7.023690 2.942628 2.205254 8.280530 8.355432 5.010452 6.621498 5.999106 6.126427 8.170856 6.768751 6.800894 1.780438 0.000000 8.476914 4.317958 6.030833 5.590072 4.103369 3.554446 7.583511 5.678702 6.674168 4.204771 2.208564 7.873329 5.909611 4.261220 2.784299 8.303485 2.778370 1.103705 3.749128 2.801401 3.214045 3.281607 6.037601 3.821341 4.351515 6.221241 6.290095 7.086199 6.464618 3.876251 4.409225 8.349233 8.717818 4.936446 6.493047 6.532096 5.209216 9.351767 7.981525 8.389907 3.828336 3.021267 0.000000 7.192171 5.554975 4.788004 4.238699 2.773176 2.875720 6.277824 4.851171 5.108316 3.648336 2.219576 6.358335 4.547365 3.016006 2.740809 7.183221 3.529331 1.103806 3.019102 4.127156 3.754318 4.403974 4.890519 2.228992 3.841894 5.508560 5.558138 5.559822 4.770490 3.274369 4.282418 6.749570 7.235578 3.599708 4.952009 5.330954 3.828045 8.163626 6.924832 7.439068 4.365431 3.788067 1.774736 0.000000 7.012342 5.667859 4.724758 4.691913 3.452100 2.835726 6.308462 4.305826 5.852040 2.886403 2.209534 6.806486 4.433044 4.231219 3.485455 7.123385 2.840292 1.105099 4.246381 3.615587 4.360285 4.497309 5.276101 2.999892 3.851722 5.040554 4.746283 6.501826 5.659752 2.254138 3.212101 7.208436 7.742399 3.443113 5.148165 4.900206 5.177774 8.176110 6.998091 7.112589 3.788767 2.572476 1.786596 1.791695 0.000000 8.378076 4.932031 6.004612 4.613424 3.523813 3.935865 7.007219 6.248551 5.150905 5.480016 3.558788 6.637636 6.584046 2.139776 2.194969 7.395073 4.699603 4.188325 1.098120 5.005327 2.665948 4.135102 4.584453 4.044115 3.904389 6.282913 7.311696 4.803610 5.243337 5.877591 6.009924 7.356644 7.015563 6.137427 6.782150 7.606022 2.458682 8.199769 6.642378 7.935127 4.831268 5.646886 4.460520 3.850113 5.210033 0.000000 0.990386 11.421563 2.791243 3.958701 5.142064 5.769604 2.029777 3.821774 3.750770 5.061342 7.191670 2.632079 2.537990 6.357839 8.045903 3.235053 8.069370 7.326813 7.612453 9.549645 9.400531 10.160764 4.525587 5.008035 6.115593 4.365997 3.655670 4.714447 3.917233 5.041429 5.874029 2.280548 3.367208 3.614356 2.369208 2.266339 6.372892 3.443592 4.149147 3.524702 8.082819 7.820926 8.415566 7.037315 6.925813 8.488760 0.000000 9.936957 2.606044 7.586079 7.251611 6.087609 4.747144 8.980582 6.569770 8.680381 5.175978 3.551126 9.659151 8.066127 6.245189 3.927026 9.082941 2.200820 4.178460 5.381912 1.104707 3.409740 2.148129 7.137003 6.422176 4.772615 6.577914 7.084794 8.963195 8.920401 5.442415 4.568923 10.425963 10.283002 7.373463 8.936211 8.499821 7.311241 10.159666 8.565624 8.861504 2.476949 2.559422 3.814654 5.187068 4.476660 5.946545 10.227403 0.000000 9.662836 2.890254 7.228819 6.862139 5.495918 4.407739 8.744267 6.450333 8.172729 4.917417 2.937267 9.272238 7.410539 5.631289 3.403603 9.141533 2.195763 2.918938 4.810956 1.109050 3.093817 2.141647 7.006320 5.556161 4.808633 6.727349 6.986331 8.519029 8.198198 4.875772 4.603423 9.906375 10.016786 6.551869 8.180106 7.902747 6.678207 10.230677 8.713419 9.037355 3.095508 2.478113 2.251908 3.882888 3.280055 5.409001 9.785357 1.768530 0.000000 9.886944 2.617343 7.377513 6.240903 4.977705 4.610129 8.566579 7.133096 7.156918 6.020381 3.558099 8.540472 7.983967 4.048165 2.154815 8.782401 3.944342 4.303449 2.685252 3.537425 1.098122 2.184756 6.084186 5.481321 4.480680 7.083163 8.098894 6.956725 7.317525 6.430378 6.144714 9.328384 8.963464 7.383519 8.432928 8.863865 4.727219 9.701763 7.996011 9.076644 4.080706 5.016016 4.093021 4.493776 5.340901 2.418488 10.085409 4.280963 4.030345 0.000000 C20H28O2 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 0 272.21279999999985 AuxInfo=1/0/N:18,13,16,19,14,20,10,9,17,8,12,21,15,22,5,6,4,11,3,7,2,1/CRV:4.3,5.3,12.3,13.3,14.3,21.1/rA:50OO1CCCCCCCCCCCC3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s6;s7s9;s3;s5;s11;s7;s11;s11;s14s15;s17;s15;s2s20s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s1;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7343393 0.1487388 0.1388403 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= 17766 NPrTT= 88956 LenC2= 15901 LenP2D= 50927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.86D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.627918497949 -927.800931345826 -0.173012847876 -927.952103409952 -0.151172064127 -924.648371648210 3.303731761742 -927.812616677543 -3.164245029333 -928.099678609121 -0.287061931578 -928.108556816197 -0.008878207076 -928.110857952448 -0.002301136251 -928.112307589871 -0.001449637423 -928.112313267075 -0.000005677204 -928.112132623452 0.000180643623 -928.112132540963 0.000000082489 -928.112133479433 -0.000000938469 -928.112133770375 -0.000000290942 -928.112133827825 -0.000000057450 -928.112133835983 -0.000000008158 -928.112133836157 -0.000000000175 -928.112133836198 -0.000000000040 -928.112133836168 0.000000000030 -928.112133836 19 9.232472658162e+02 -6.006311837500e+03 2.230764172790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273995. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 8.23D+02 2.36D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.83D+02 3.13D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 9.33D-01 6.11D-02. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.83D-04 1.01D-03. 70 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.47D-08 1.02D-05. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.67D-12 1.01D-07. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.71D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 675 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.885 -12.161 192.340 -17.466 -1.051 162.303 599.918 -42.151 332.501 -74.725 1.856 301.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6849.100S Mon Jan 8 11:07:55 2018 -18.75536 -18.73625 -9.97259 -9.95915 -9.93251 -9.92986 -9.91970 -9.91605 -9.91466 -9.91443 -9.91279 -9.90809 -9.90394 -9.90249 -9.90200 -9.90030 -9.89924 -9.89897 -9.89521 -9.89423 -9.89355 -9.88321 -0.92714 -0.92492 -0.80324 -0.77995 -0.73596 -0.72798 -0.70152 -0.68551 -0.66978 -0.66503 -0.64629 -0.62413 -0.61029 -0.58194 -0.57237 -0.55730 -0.54560 -0.51854 -0.51045 -0.48334 -0.47425 -0.45831 -0.44856 -0.43921 -0.42907 -0.42243 -0.41791 -0.40093 -0.39917 -0.39309 -0.38357 -0.37582 -0.37275 -0.36577 -0.36131 -0.35933 -0.35574 -0.35123 -0.34757 -0.34127 -0.33640 -0.33500 -0.32812 -0.32433 -0.31797 -0.31547 -0.30991 -0.30235 -0.29137 -0.28894 -0.28448 -0.28239 -0.28030 -0.27155 -0.27038 -0.26039 -0.25318 -0.21389 -0.20947 -0.18461 -0.10072 -0.01514 0.03072 0.03550 0.06087 0.06590 0.07546 0.07567 0.08668 0.08947 0.09576 0.10010 0.10340 0.10785 0.11529 0.11739 0.12020 0.12290 0.12539 0.12646 0.13526 0.13731 0.14147 0.14302 0.14869 0.15232 0.15623 0.15977 0.16147 0.16957 0.17366 0.17470 0.18208 0.18713 0.19019 0.19562 0.19672 0.20518 0.21035 0.21395 0.21581 0.21847 0.22425 0.22953 0.23082 0.24078 0.24614 0.25014 0.25837 0.26224 0.26565 0.27414 0.27660 0.29230 0.29780 0.30154 0.30369 0.31291 0.31561 0.32201 0.32661 0.33371 0.33651 0.34585 0.34898 0.35349 0.35986 0.36386 0.37175 0.37309 0.37415 0.38625 0.39216 0.39414 0.39868 0.41168 0.41751 0.42725 0.43378 0.43468 0.44198 0.44611 0.44733 0.45606 0.46540 0.47163 0.47894 0.48009 0.49247 0.49815 0.49914 0.51015 0.51803 0.52718 0.54066 0.54947 0.56384 0.57728 0.58328 0.58778 0.59168 0.60374 0.61343 0.62373 0.62893 0.65124 0.65520 0.67550 0.69015 0.70592 0.72680 0.73523 0.75663 0.78421 0.79792 0.81588 0.83445 0.83860 0.85618 0.87132 0.87524 0.87599 0.90349 0.90832 0.92092 0.92641 0.94623 0.96246 0.96926 0.98207 0.98863 0.99329 1.00187 1.01435 1.02215 1.02842 1.04686 1.05680 1.06869 1.08291 1.08765 1.10232 1.11067 1.12380 1.13257 1.13770 1.14724 1.15473 1.15971 1.17924 1.18844 1.19772 1.20452 1.22176 1.23864 1.25160 1.27322 1.27892 1.30623 1.31902 1.33968 1.35147 1.37565 1.41168 1.44468 1.45906 1.48221 1.51122 1.61393 1.64693 1.71650 1.79869 22.35957 22.47596 22.50603 22.54925 22.58517 22.60041 22.60596 22.61980 22.63451 22.64155 22.66997 22.67548 22.68248 22.70110 22.70990 22.73455 22.74787 22.75532 22.75913 22.78815 41.57198 41.57674 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.442001 -0.238365 0.438381 -0.179836 -0.198454 -0.119408 0.207020 -0.546199 -0.547817 -0.538655 0.233634 -0.513140 -0.883262 -0.232889 0.539136 -0.789487 -0.499359 -0.810211 -0.416572 -0.557104 -0.572257 0.157135 0.232900 0.239687 0.216597 0.219111 0.224583 0.219151 0.223817 0.215277 0.225793 0.215423 0.226463 0.236876 0.226902 0.239758 0.230263 0.236346 0.211825 0.242063 0.221414 0.218239 0.235645 0.236904 0.221426 0.227900 0.329877 0.247511 0.232993 0.254966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.112124 -0.238365 0.438381 0.053064 0.041233 0.097189 0.207020 -0.102505 -0.104849 -0.097586 0.233634 -0.071255 -0.179726 -0.002626 0.539136 -0.099252 -0.059705 -0.116236 -0.188672 -0.076600 -0.317292 0.157135 0.00000 -1.82028146e+00 2.74922728e-01 9.00152937e-01 3.13885287e+02 -1.21612660e+01 1.92340136e+02 -1.74655261e+01 -1.05128031e+00 1.62302886e+02 -18.1281 -4.9647 -2.6384 -0.0006 0.0002 0.0007 34.1939 53.5471 80.3796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1068 53.4614 80.3299 101.0875 118.9698 147.7082 180.0710 182.5228 196.3827 204.1194 225.4055 233.1735 246.4112 257.4855 265.4638 283.4016 298.2502 322.3358 326.8672 335.3449 358.0470 368.0353 378.3755 386.9018 412.4138 417.3639 444.6268 458.3007 473.7363 495.8571 501.5439 530.5443 552.1031 563.7620 568.8724 608.2450 633.2736 651.3188 695.6930 727.4123 748.6750 779.1364 786.0082 789.1920 830.0230 843.3446 851.4355 866.8253 898.2409 899.8485 907.2465 921.2923 938.0667 945.5114 962.4249 975.0514 979.3078 986.5908 990.8631 996.6496 1028.4236 1031.4374 1049.7368 1063.3073 1074.2405 1084.6148 1094.2715 1103.3648 1121.3686 1129.7053 1139.3567 1149.7883 1154.2528 1175.3623 1180.7440 1198.2742 1202.7827 1207.1618 1215.2356 1226.5613 1229.4441 1240.7365 1259.2202 1268.0470 1274.8060 1279.0140 1290.6568 1307.4790 1313.5734 1319.8383 1330.3496 1332.7075 1333.2909 1343.4312 1351.5747 1355.2270 1359.6350 1384.8072 1388.2646 1390.3242 1398.3339 1445.2569 1456.4909 1462.6242 1466.2288 1466.4841 1470.2706 1476.2137 1479.1147 1483.7784 1485.6100 1494.5981 1499.3076 1561.5188 1595.5363 1625.3087 2922.4391 2933.6652 2954.6824 2974.9978 2976.8247 2980.1726 2981.8317 2985.1697 2986.1530 2989.1189 2996.0037 3001.4623 3033.5711 3041.9583 3043.8408 3048.3817 3058.1827 3064.1301 3069.1352 3081.4733 3083.4119 3084.4908 3093.2429 3098.9476 3099.1422 3119.7521 3127.3651 3562.9381 6.1352 3.2007 3.8202 2.3655 4.2097 2.9083 1.5809 1.8721 2.1149 4.0712 2.1967 1.5378 1.3929 3.3336 1.6435 2.3296 2.8853 2.9063 2.3490 2.6192 1.6127 2.1636 2.3500 2.4762 3.5343 2.8406 3.7166 4.0189 2.9497 2.9136 3.7417 2.6507 2.7147 3.0442 3.9185 3.5434 4.0386 2.7520 2.6524 3.4167 2.8886 1.8956 1.8695 1.7561 1.9603 2.2414 2.6442 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