Gaussian 09 GINC-KIMIK2069 CBGUSER 000216283 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 384.2085999999997 0 1 AuxInfo=1/0/N:18,19,27,28,23,17,24,22,25,20,26,21,16,11,29,15,14,13,12,10,7,9,6,5,4,3,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:53OOOOOOOOO1CCCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s1s2;s4s12;s5s13;s6s14;s2s15;s11;s10;s10;s17;s3s20;s7s16;s20;s21;s23;s8s24s25;s25;s27;s8s9s28;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s4;s5;s6;s24;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1641.inp" -scrdir="/scratch/" chk=000216283.chk nprocshared=4 mem=3GB #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 000216283 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 28 28 10 12 12 16 11 21 13 47 14 48 15 49 22 51 26 29 29 11 18 19 17 30 13 31 14 32 15 33 16 34 22 35 20 36 37 38 39 40 41 42 43 21 23 24 44 45 25 46 26 50 26 27 28 52 29 53 1.4633 1.4149 1.4466 1.4367 1.4902 1.3688 1.4378 0.9851 1.4355 0.9862 1.4325 0.9809 1.4225 0.9909 1.36 1.4521 1.1991 1.5571 1.5286 1.5178 1.5473 1.1099 1.5479 1.1069 1.5419 1.1198 1.5379 1.1161 1.541 1.1224 1.5465 1.1111 1.4976 1.1039 1.1118 1.0972 1.0957 1.0977 1.1051 1.099 1.0934 1.4404 1.3684 1.3787 1.1037 1.1145 1.4267 1.089 1.4147 1.0869 1.4165 1.4379 1.3543 1.0935 1.4471 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 11 13 14 15 22 26 1 1 1 11 11 18 3 3 3 10 10 17 1 1 1 2 2 13 4 4 4 12 12 14 5 5 5 13 13 15 6 6 6 14 14 16 2 2 2 15 15 22 11 11 11 20 20 36 10 10 10 38 38 39 10 10 10 41 41 42 17 17 21 3 3 20 7 7 7 16 16 44 20 20 25 21 21 26 23 23 26 8 8 24 25 25 28 27 27 29 8 8 9 1 2 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 16 21 47 48 49 51 29 11 18 19 18 19 19 10 17 30 17 30 30 2 13 31 13 31 31 12 14 32 14 32 32 13 15 33 15 33 33 14 16 34 16 34 34 15 22 35 22 35 35 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 23 23 20 24 24 16 44 45 44 45 45 25 46 46 26 50 50 26 27 27 24 25 25 28 52 52 29 53 53 9 28 28 119.4232 117.8616 108.2384 109.5033 110.3274 111.626 111.114 121.2006 102.304 109.4519 110.3435 109.5215 111.5438 113.1274 107.7122 107.0958 102.4527 115.3449 110.2401 112.99 103.2615 102.9665 113.4967 114.6523 108.3192 113.6999 102.5368 107.825 109.9759 115.3251 110.6041 110.2123 103.6026 110.5072 107.2713 113.0484 110.3381 111.6346 109.7232 110.2847 102.6484 110.8925 112.0012 111.0028 109.3083 102.5821 108.5062 112.8714 111.395 111.7182 103.673 111.6324 111.3048 112.3036 111.0023 107.0082 111.6961 112.0342 111.5069 106.3454 107.0358 107.9274 110.1801 111.8287 112.5924 105.7637 107.6404 108.5231 108.2104 131.7805 120.0025 112.7543 123.8298 123.4012 113.355 109.3072 103.0091 111.1192 109.9076 109.8317 119.0116 121.6319 119.3564 115.3668 123.592 121.0397 119.0648 122.7405 118.1943 115.1916 121.6563 123.1516 120.6741 118.2271 121.0988 122.0512 122.7674 115.1815 111.4911 116.2227 132.2861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 16 16 16 12 12 12 21 21 21 11 11 47 47 47 48 48 48 49 49 49 51 51 51 29 29 26 26 1 1 1 18 18 18 19 19 19 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 18 18 18 3 3 3 10 10 10 30 30 30 1 1 1 2 2 2 31 31 31 4 4 4 12 12 12 32 32 32 5 5 5 13 13 13 33 33 33 6 6 6 14 14 14 34 34 34 2 2 2 15 15 15 35 35 35 11 11 36 36 37 37 17 17 23 23 17 17 21 21 3 3 20 20 20 20 46 46 21 21 50 50 23 23 27 27 23 23 26 26 25 25 52 52 27 27 53 53 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 10 10 10 12 12 12 12 12 12 16 16 16 11 11 11 21 21 13 13 13 14 14 14 15 15 15 22 22 22 26 26 29 29 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 11 18 19 2 13 31 1 13 31 15 22 35 10 17 30 20 24 12 14 32 13 15 33 14 16 34 16 44 45 24 25 9 28 3 17 30 3 17 30 3 17 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 20 36 37 20 36 37 20 36 37 4 14 32 4 14 32 4 14 32 5 15 33 5 15 33 5 15 33 6 16 34 6 16 34 6 16 34 2 22 35 2 22 35 2 22 35 7 44 45 7 44 45 7 44 45 21 23 21 23 21 23 3 24 3 24 25 46 25 46 26 50 26 50 26 27 26 27 8 25 8 25 8 24 8 24 28 52 28 52 29 53 29 53 8 9 8 9 -176.2375 -60.1495 64.9649 -76.2953 164.0996 40.7425 -155.7707 -44.5593 83.5974 57.8802 177.8909 -63.7803 123.7097 -0.9267 -120.0302 1.6737 -179.6796 166.2659 -71.607 48.5939 161.1183 39.7481 -82.1567 -59.4599 62.9788 -178.6905 -54.0143 70.5361 -172.7276 -179.9746 -0.2001 179.8745 -0.04 -83.0208 36.5 165.939 160.9416 -79.5376 49.9014 34.9262 154.447 -76.114 73.2698 -167.5358 -46.445 -175.3229 -56.1284 64.9624 -50.2176 68.9769 -169.9323 57.7277 -59.5955 177.9018 -55.2719 -172.5952 64.9021 -179.2773 63.3994 -59.1033 -0.0979 -121.2062 119.2945 -119.9576 118.9342 -0.5651 111.9607 -9.1476 -128.6469 -99.4709 143.6467 17.754 149.1413 32.259 -93.6337 23.7511 -93.1313 140.976 90.0446 -150.3083 -24.5041 -156.1006 -36.4534 89.3507 -30.0072 89.6399 -144.5559 -72.6585 165.2646 40.6536 171.7456 49.6687 -74.9423 46.6398 -75.4371 159.952 179.2548 65.7823 -60.8454 -58.9965 -172.469 60.9033 66.1784 -47.2941 -173.9218 -122.5907 113.8459 -7.9355 -5.0843 -128.6476 109.5709 121.3711 -2.1923 -123.9737 1.039 -179.9202 121.6946 -59.2646 -118.5603 60.4805 -1.7549 179.5917 179.0711 0.4176 -179.3654 0.7055 -0.4175 179.6534 -178.7471 1.6929 -0.2419 -179.802 0.2797 -179.9426 -179.7895 -0.0118 179.8692 0.0985 -0.5586 179.6707 -179.8757 -0.1195 0.3365 -179.9073 179.9871 -0.023 -0.2334 179.7565 -0.0029 179.946 -179.9926 -0.0437 0.1409 -179.7515 -179.8116 0.296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20247 LenP2D= 61262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.40D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00148 0.00210 0.00374 0.00519 0.00603 0.00708 0.00721 0.00815 0.00966 0.01143 0.01288 0.01385 0.01415 0.01543 0.01572 0.01757 0.01825 0.01875 0.02000 0.02048 0.02062 0.02143 0.02158 0.02221 0.02249 0.02290 0.02837 0.03207 0.04038 0.04254 0.04320 0.04376 0.04507 0.04628 0.04680 0.04732 0.04975 0.05063 0.05292 0.05381 0.05651 0.05724 0.05743 0.05833 0.05862 0.05947 0.05949 0.06390 0.06759 0.06871 0.07002 0.07408 0.07971 0.08169 0.08300 0.08651 0.09081 0.09438 0.11330 0.11542 0.12024 0.14113 0.14825 0.15064 0.15406 0.15895 0.15924 0.15964 0.16000 0.16000 0.16002 0.16018 0.16025 0.16027 0.16083 0.16147 0.16267 0.16634 0.16795 0.17149 0.17462 0.18022 0.19676 0.19990 0.20868 0.21136 0.22434 0.23264 0.23948 0.24296 0.24632 0.24823 0.24973 0.25671 0.25779 0.26717 0.26860 0.27498 0.27969 0.28189 0.28675 0.30129 0.30607 0.31417 0.31483 0.31696 0.31896 0.32156 0.32305 0.32462 0.32609 0.32850 0.33114 0.33184 0.33242 0.33365 0.33513 0.33895 0.33983 0.34147 0.34297 0.34411 0.34615 0.34720 0.34854 0.34966 0.35183 0.35424 0.35991 0.36838 0.37271 0.37781 0.39346 0.39782 0.39918 0.40045 0.40108 0.40833 0.41774 0.42444 0.43484 0.47827 0.48660 0.48888 0.49526 0.49939 0.50270 0.50362 0.50446 0.51180 0.53678 1.00832 RFO step: Lambda=-6.07634039D-09. 1 2 0.00129570 0.00000051 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.83442 2.66798 2.82881 2.79336 2.85867 2.62954 2.76928 1.87456 2.76934 1.87471 2.80944 1.87685 2.76221 1.88029 2.64200 2.76993 2.35472 2.93240 2.91940 2.91064 2.95354 2.09055 2.90952 2.10467 2.90722 2.09469 2.89362 2.11145 2.91648 2.08052 2.93413 2.11505 2.87066 2.08647 2.08926 2.08618 2.08749 2.08732 2.07933 2.08325 2.09043 2.69143 2.63228 2.64893 2.09762 2.08197 2.70350 2.07120 2.66717 2.06254 2.70870 2.72538 2.60910 2.07262 2.75557 2.06474 2.10927 1.96552 1.88434 1.87021 1.89121 1.90564 1.88397 2.13225 1.79975 1.96377 1.89754 1.89786 1.95110 1.94914 1.90698 1.85805 1.83209 2.01069 1.88856 1.95848 1.89112 1.86479 1.97825 1.92872 1.88567 1.91547 1.86703 1.91847 1.94418 1.93800 1.89650 1.89978 1.84926 1.96232 1.91270 1.94487 1.89169 1.90136 1.93077 1.95624 1.81352 1.91824 1.93404 1.90893 1.88461 1.89131 1.90124 1.96045 1.90681 1.91827 1.80384 1.94331 1.92593 1.96354 1.92252 1.90330 1.93799 1.90749 1.95642 1.86859 1.90146 1.88919 1.91687 1.91503 1.93222 1.89748 1.89549 1.90628 1.89972 2.29796 2.08489 1.97198 2.15881 2.15236 1.99261 1.92887 1.84084 1.91185 1.88639 1.89978 2.08857 2.11437 2.08024 2.03080 2.14290 2.10949 2.07404 2.15589 2.05326 2.03579 2.11170 2.13569 2.12492 2.06951 2.08875 2.13278 2.13181 2.01859 2.03595 2.01146 2.23578 -2.64780 -0.60611 1.56231 -1.41343 2.79134 0.67932 -3.06766 -1.03004 1.06577 1.09185 -3.06365 -0.97710 2.27196 0.09027 -1.98923 -0.03334 3.09995 -3.11155 -1.00574 1.10146 2.90224 0.77379 -1.34344 -1.14402 1.00356 3.06281 -1.08307 1.08135 3.13185 -3.14075 -0.00155 3.14104 -0.00004 -1.22879 0.86119 3.06880 2.96662 -1.22659 0.98102 0.80663 2.89661 -1.17897 1.21358 -3.01211 -0.91767 -3.08721 -1.02972 1.06472 -0.92606 1.13143 -3.05731 0.95201 -1.13278 3.04509 -1.02328 -3.10808 1.06979 3.12907 1.04428 -1.06104 -0.10841 -2.22030 1.94678 -2.22515 1.94615 -0.16996 1.88658 -0.22530 -2.34141 -1.22912 2.96074 0.87179 3.00020 0.90688 -1.18207 0.92237 -1.17095 3.02328 1.17482 -2.96879 -0.87679 -3.04593 -0.90635 1.18565 -0.95893 1.18064 -3.01054 -1.06041 3.05331 0.94141 -3.13362 0.98010 -1.13180 1.06329 -1.10618 3.06510 3.07821 0.99378 -1.13958 -1.05034 -3.13477 1.01505 1.07659 -1.00784 -3.14120 -1.77535 2.33431 0.26682 0.30517 -1.86835 2.34734 2.43201 0.25849 -1.80900 0.09161 -3.08879 2.18973 -0.99067 -1.96597 1.13682 -0.04014 3.10972 3.13474 0.00142 -3.10496 0.03203 -0.00554 3.13145 -3.13059 0.01240 0.00185 -3.13835 0.00632 -3.13765 -3.13076 0.00845 3.13819 -0.00097 -0.00477 3.13926 3.14108 -0.00305 0.00173 3.14079 -3.13956 0.00151 -0.00032 3.14074 -0.00131 3.14094 3.14082 -0.00012 0.00147 -3.13955 -3.14074 0.00144 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00037 0.00038 0.00043 0.00035 0.00036 0.00041 0.00089 0.00094 0.00090 0.00090 0.00095 0.00091 0.00090 0.00096 0.00092 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00003 0.00008 0.00004 -0.00013 -0.00013 -0.00012 -0.00018 -0.00018 -0.00017 -0.00012 -0.00011 -0.00011 0.00018 0.00014 0.00015 0.00013 0.00010 0.00011 0.00015 0.00012 0.00013 0.00002 0.00002 0.00009 0.00006 0.00006 0.00013 0.00002 0.00002 0.00009 0.00018 0.00019 0.00018 0.00025 0.00025 0.00024 0.00017 0.00017 0.00016 -0.00062 -0.00056 -0.00065 -0.00058 -0.00069 -0.00062 0.00010 0.00011 0.00004 0.00005 -0.00010 -0.00008 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 2.83441 2.66795 2.82884 2.79328 2.85866 2.62954 2.76932 1.87456 2.76935 1.87471 2.80939 1.87685 2.76222 1.88028 2.64199 2.76999 2.35471 2.93242 2.91939 2.91066 2.95355 2.09053 2.90951 2.10466 2.90721 2.09468 2.89364 2.11144 2.91651 2.08052 2.93411 2.11507 2.87066 2.08647 2.08925 2.08618 2.08748 2.08733 2.07933 2.08326 2.09043 2.69141 2.63228 2.64893 2.09761 2.08197 2.70349 2.07120 2.66717 2.06254 2.70871 2.72537 2.60911 2.07263 2.75555 2.06474 2.10929 1.96560 1.88438 1.87022 1.89123 1.90566 1.88398 2.13225 1.79977 1.96387 1.89743 1.89788 1.95116 1.94907 1.90699 1.85808 1.83207 2.01063 1.88856 1.95852 1.89106 1.86486 1.97828 1.92873 1.88565 1.91544 1.86700 1.91845 1.94418 1.93800 1.89656 1.89978 1.84933 1.96232 1.91266 1.94481 1.89169 1.90139 1.93080 1.95626 1.81351 1.91823 1.93399 1.90895 1.88468 1.89128 1.90128 1.96045 1.90677 1.91824 1.80387 1.94330 1.92598 1.96348 1.92249 1.90331 1.93797 1.90744 1.95649 1.86860 1.90144 1.88920 1.91689 1.91498 1.93225 1.89749 1.89551 1.90625 1.89974 2.29795 2.08489 1.97198 2.15880 2.15237 1.99259 1.92888 1.84085 1.91185 1.88639 1.89978 2.08857 2.11436 2.08024 2.03080 2.14289 2.10950 2.07405 2.15588 2.05325 2.03580 2.11171 2.13568 2.12493 2.06952 2.08874 2.13279 2.13180 2.01860 2.03593 2.01144 2.23581 -2.64712 -0.60534 1.56297 -1.41363 2.79113 0.67907 -3.06755 -1.02988 1.06589 1.09165 -3.06384 -0.97732 2.27104 0.08940 -1.99016 -0.03284 3.10044 -3.11176 -1.00598 1.10120 2.90146 0.77305 -1.34420 -1.14374 1.00386 3.06314 -1.08347 1.08094 3.13145 -3.14076 -0.00153 3.14105 -0.00007 -1.22867 0.86131 3.06894 2.96660 -1.22661 0.98102 0.80665 2.89663 -1.17893 1.21329 -3.01244 -0.91797 -3.08742 -1.02996 1.06450 -0.92623 1.13123 -3.05749 0.95236 -1.13242 3.04550 -1.02291 -3.10770 1.07022 3.12942 1.04464 -1.06062 -0.10753 -2.21936 1.94768 -2.22425 1.94711 -0.16904 1.88749 -0.22434 -2.34049 -1.22914 2.96076 0.87177 3.00021 0.90692 -1.18206 0.92240 -1.17088 3.02332 1.17469 -2.96892 -0.87691 -3.04611 -0.90653 1.18548 -0.95905 1.18053 -3.01065 -1.06023 3.05345 0.94156 -3.13348 0.98020 -1.13169 1.06344 -1.10606 3.06523 3.07823 0.99380 -1.13949 -1.05028 -3.13471 1.01519 1.07661 -1.00783 -3.14111 -1.77517 2.33450 0.26700 0.30541 -1.86810 2.34759 2.43218 0.25866 -1.80883 0.09099 -3.08934 2.18909 -0.99125 -1.96666 1.13619 -0.04005 3.10983 3.13478 0.00147 -3.10506 0.03195 -0.00557 3.13144 -3.13061 0.01241 0.00182 -3.13835 0.00631 -3.13767 -3.13079 0.00841 3.13822 -0.00098 -0.00478 3.13921 3.14107 -0.00302 0.00173 3.14082 -3.13956 0.00150 -0.00033 3.14074 -0.00131 3.14093 3.14082 -0.00013 0.00149 -3.13957 -3.14071 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.005775 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.353971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 28 28 10 12 12 16 11 21 13 47 14 48 15 49 22 51 26 29 29 11 18 19 17 30 13 31 14 32 15 33 16 34 22 35 20 36 37 38 39 40 41 42 43 21 23 24 44 45 25 46 26 50 26 27 28 52 29 53 1.4999 1.4118 1.4969 1.4782 1.5127 1.3915 1.4654 0.992 1.4655 0.9921 1.4867 0.9932 1.4617 0.995 1.3981 1.4658 1.2461 1.5518 1.5449 1.5402 1.5629 1.1063 1.5397 1.1137 1.5384 1.1085 1.5312 1.1173 1.5433 1.101 1.5527 1.1192 1.5191 1.1041 1.1056 1.104 1.1047 1.1046 1.1003 1.1024 1.1062 1.4242 1.3929 1.4018 1.11 1.1017 1.4306 1.096 1.4114 1.0915 1.4334 1.4422 1.3807 1.0968 1.4582 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 12 11 13 14 15 22 26 1 1 1 11 11 18 3 3 3 10 10 17 1 1 1 2 2 13 4 4 4 12 12 14 5 5 5 13 13 15 6 6 6 14 14 16 2 2 2 15 15 22 11 11 11 20 20 36 10 10 10 38 38 39 10 10 10 41 41 42 17 17 21 3 3 20 7 7 7 16 16 44 20 20 25 21 21 26 23 23 26 8 8 24 25 25 28 27 27 29 8 8 9 1 2 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 16 21 47 48 49 51 29 11 18 19 18 19 19 10 17 30 17 30 30 2 13 31 13 31 31 12 14 32 14 32 32 13 15 33 15 33 33 14 16 34 16 34 34 15 22 35 22 35 35 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 23 23 20 24 24 16 44 45 44 45 45 25 46 46 26 50 50 26 27 27 24 25 25 28 52 52 29 53 53 9 28 28 120.852 112.6161 107.9649 107.155 108.3583 109.1849 107.9437 122.169 103.1183 112.5155 108.7212 108.7391 111.7898 111.6774 109.2621 106.4587 104.9708 115.2038 108.2065 112.2124 108.3532 106.8445 113.3455 110.5077 108.0408 109.7481 106.973 109.9202 111.3936 111.0392 108.6617 108.8494 105.9548 112.4327 109.5896 111.4331 108.386 108.9398 110.625 112.0844 103.907 109.9071 110.8121 109.3736 107.9805 108.3641 108.9329 112.3258 109.2524 109.9089 103.3523 111.3436 110.3476 112.5023 110.1522 109.0511 111.0389 109.2914 112.0947 107.0623 108.9456 108.2423 109.8283 109.7232 110.7081 108.7179 108.6035 109.2217 108.8462 131.6636 119.4552 112.986 123.6909 123.3213 114.168 110.5161 105.4726 109.541 108.0821 108.8491 119.6664 121.1443 119.1888 116.3562 122.7792 120.8646 118.8339 123.5232 117.6429 116.6421 120.9918 122.366 121.7487 118.5744 119.6768 122.1995 122.1438 115.6567 116.6512 115.248 128.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 12 12 12 10 10 10 16 16 16 12 12 12 21 21 21 11 11 47 47 47 48 48 48 49 49 49 51 51 51 29 29 26 26 1 1 1 18 18 18 19 19 19 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 18 18 18 3 3 3 10 10 10 30 30 30 1 1 1 2 2 2 31 31 31 4 4 4 12 12 12 32 32 32 5 5 5 13 13 13 33 33 33 6 6 6 14 14 14 34 34 34 2 2 2 15 15 15 35 35 35 11 11 36 36 37 37 17 17 23 23 17 17 21 21 3 3 20 20 20 20 46 46 21 21 50 50 23 23 27 27 23 23 26 26 25 25 52 52 27 27 53 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 10 10 10 12 12 12 12 12 12 16 16 16 11 11 11 21 21 13 13 13 14 14 14 15 15 15 22 22 22 26 26 29 29 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 11 18 19 2 13 31 1 13 31 15 22 35 10 17 30 20 24 12 14 32 13 15 33 14 16 34 16 44 45 24 25 9 28 3 17 30 3 17 30 3 17 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 20 36 37 20 36 37 20 36 37 4 14 32 4 14 32 4 14 32 5 15 33 5 15 33 5 15 33 6 16 34 6 16 34 6 16 34 2 22 35 2 22 35 2 22 35 7 44 45 7 44 45 7 44 45 21 23 21 23 21 23 3 24 3 24 25 46 25 46 26 50 26 50 26 27 26 27 8 25 8 25 8 24 8 24 28 52 28 52 29 53 29 53 8 9 8 -151.708 -34.7273 89.5139 -80.9834 159.9323 38.9222 -175.7638 -59.0169 61.0643 62.5586 -175.5344 -55.984 130.1739 5.172 -113.9744 -1.91 177.614 -178.2785 -57.6246 63.109 166.2861 44.3349 -76.9733 -65.5476 57.4997 175.4863 -62.0552 61.9568 179.4416 -179.9517 -0.0889 179.9683 -0.0024 -70.4044 49.3427 175.8294 169.9745 -70.2784 56.2083 46.2165 165.9635 -67.5497 69.5333 -172.5813 -52.5787 -176.8842 -58.9988 61.0038 -53.0592 64.8262 -175.1712 54.5463 -64.9038 174.4706 -58.6298 -178.0799 61.2945 179.2828 59.8327 -60.793 -6.2117 -127.2136 111.5423 -127.4917 111.5063 -9.7378 108.0933 -12.9086 -134.1528 -70.4234 169.638 49.9499 171.899 51.9604 -67.7277 52.8479 -67.0907 173.2212 67.3124 -170.099 -50.2361 -174.5188 -51.9302 67.9327 -54.9428 67.6458 -172.4912 -60.7569 174.9417 53.9385 -179.5429 56.1556 -64.8475 60.9221 -63.3794 175.6175 176.3684 56.9392 -65.2932 -60.18 -179.6093 58.1583 61.684 -57.7452 -179.9776 -101.7202 133.7462 15.2879 17.4848 -107.0488 134.4929 139.3441 14.8105 -103.6478 5.2487 -176.9746 125.4623 -56.761 -112.6419 65.1348 -2.3001 178.1739 179.6073 0.0812 -177.9011 1.8353 -0.3176 179.4188 -179.3696 0.7102 0.106 -179.8142 0.3622 -179.7743 -179.3794 0.4841 179.8051 -0.0557 -0.2731 179.8661 179.9706 -0.1746 0.099 179.9539 -179.8834 0.0863 -0.0183 179.9514 -0.0748 179.9624 179.9558 -0.007 0.084 -179.8827 -179.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:18,19,27,28,23,17,24,22,25,20,26,21,16,11,29,15,14,13,12,10,7,9,6,5,4,3,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:53OOOOOOOOO1CCCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s1s2;s4s12;s5s13;s6s14;s2s15;s11;s10;s10;s17;s3s20;s7s16;s20;s21;s23;s8s24s25;s25;s27;s8s9s28;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s4;s5;s6;s24;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190303 0.0930424 0.0825296 -18.77609 -18.77472 -18.74972 -18.74272 -10.01636 -10.00972 -9.97647 -9.97466 -9.97338 -9.97243 -9.97084 -9.97008 -9.96988 -9.96873 -9.94602 -9.93301 -9.92258 -9.91949 -9.91834 -9.91623 -9.91488 -9.90621 -9.89823 -9.87419 -1.02252 -1.00536 -0.99709 -0.98764 -0.96458 -0.95596 -0.94730 -0.94284 -0.93150 -0.79760 -0.76116 -0.75515 -0.72741 -0.72595 -0.70290 -0.68464 -0.67079 -0.64270 -0.63422 -0.61584 -0.60557 -0.58759 -0.57887 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0.02186 -0.03049 0.10853 -0.01095 -0.11216 0.05161 -0.05521 -0.08151 0.01910 -0.02073 -0.03044 -0.03382 -0.02816 0.03085 -0.00956 -0.00300 -0.06388 -0.08307 -0.01769 0.00277 -0.03516 -0.02720 -0.01326 -0.00561 -0.01231 -0.07097 -0.05515 -0.02214 -0.00177 -0.00342 0.00034 -0.00010 0.00025 -0.00023 -0.00010 0.01585 -0.00005 0.00006 0.00005 -0.00015 0.00013 0.00007 -0.00012 0.00020 0.00095 -0.00539 0.00949 0.00242 -0.00108 0.01341 0.02346 0.00413 0.01266 -0.05182 -0.03571 -0.02425 -0.02009 -0.00234 -0.02834 -0.00099 0.00578 0.00035 0.01627 -0.01846 -0.04558 0.00967 -0.01857 0.01710 -0.02735 -0.02864 0.02778 -0.01899 0.04724 0.06123 -0.03965 0.00923 0.01483 0.02984 -0.02992 0.03520 -0.01834 0.00386 -0.09995 -0.07091 0.01435 -0.03200 -0.00105 -0.01614 -0.00204 0.00870 0.00523 -0.01041 -0.01739 -0.05983 0.00321 -0.01007 0.00360 0.02172 -0.01841 0.01265 0.01287 0.00733 -0.00467 0.02230 -0.04566 0.02520 0.00019 -0.00746 0.02845 0.01487 -0.02532 -0.01722 -0.09274 0.02721 0.06556 -0.05321 0.06627 0.00696 -0.00158 0.00469 0.05570 0.00459 0.05784 0.00444 -0.00848 0.01012 0.01394 0.03692 -0.00160 0.03171 0.02074 -0.04302 0.02867 0.03463 0.00077 0.00489 0.00494 -0.03933 0.00635 0.04202 0.05869 0.00489 0.00057 0.00160 -0.02456 -0.02572 -0.00565 -0.03713 0.05758 0.03477 0.00555 0.02944 -0.08249 0.00530 -0.00648 -0.00274 -0.01115 -0.01099 0.01437 -0.00291 -0.06659 -0.03177 -0.05306 0.01506 -0.00845 -0.06248 0.00361 -0.01012 0.09020 -0.02200 -0.00449 0.01242 -0.02603 0.02516 -0.00613 -0.07070 0.02914 -0.02279 -0.09386 0.01059 0.00368 -0.06921 0.02380 -0.03569 -0.04103 0.02095 -0.06329 0.01132 0.02240 0.11833 0.21505 0.09560 -0.22209 -0.03977 0.01426 -0.05991 0.04442 -0.16677 0.04848 -0.01482 -0.04442 0.01233 -0.11933 0.13539 0.11151 -0.01626 0.05647 0.03180 0.20505 0.21298 0.17624 0.04359 0.05897 0.29378 -0.51801 0.40673 0.43658 0.47707 -0.12434 -0.12616 -0.24544 -0.02779 -0.05379 0.11358 0.21998 0.46794 0.71765 0.30191 -0.50338 0.10891 -0.03619 0.04118 -0.00618 -0.04293 -0.01011 0.04155 0.00330 0.01176 -0.00375 -0.01392 -0.00456 0.01391 -0.00088 0.01414 -0.00063 0.00224 0.00082 -0.01140 -0.00073 0.00242 0.00054 -0.00106 0.00015 -0.00028 -0.00007 -0.00107 -0.00021 0.00070 0.01295 -0.00528 -0.00209 0.00008 0.00011 -0.00036 -0.00263 0.00004 -0.00110 0.00027 -0.00002 -0.00034 0.00010 -0.00001 -0.00014 0.00000 -0.00006 0.00001 0.00001 0.00001 -0.00004 0.00128 -0.00005 -0.00088 0.00001 -0.00001 0.00002 -0.00022 -0.00002 0.00012 -0.00010 -0.00003 0.00182 -0.00169 0.00019 0.00076 0.00056 0.00023 0.00045 -0.00009 0.00008 0.01161 -0.00084 -0.00248 -0.00063 -0.00017 0.00624 -0.00008 0.00050 0.00017 -0.00276 -0.00113 -0.00282 -0.00079 -0.00298 -0.00251 -0.00216 0.01035 0.00180 -0.00210 0.00463 -0.01024 0.03445 -0.01714 -0.00014 -0.00825 -0.00675 0.01110 0.00747 -0.01938 0.01837 -0.01868 0.00161 -0.01995 0.00539 -0.00339 -0.00980 0.00627 0.00530 -0.04419 0.01450 -0.01467 0.04581 -0.01569 -0.08972 0.04675 -0.04476 -0.03787 0.02265 -0.01962 -0.01435 -0.00041 -0.01031 0.04057 -0.01065 -0.00238 -0.07399 -0.09986 -0.02388 0.00037 -0.04291 -0.03527 -0.01815 -0.00904 -0.01630 -0.07558 -0.04189 -0.02014 -0.00160 -0.00797 0.00137 -0.00045 -0.00032 -0.00090 -0.00023 0.03136 0.00089 0.00009 0.00093 -0.00039 0.00077 0.00058 -0.00122 -0.00156 0.01420 -0.02953 0.07218 0.01077 -0.00784 0.06599 0.07112 0.01293 0.11914 -0.38122 -0.34820 -0.30117 -0.13768 -0.07600 -0.42711 -0.05065 -0.05368 -0.11505 0.00934 -0.11634 -0.22651 0.02695 -0.07068 0.18966 -0.29556 -0.38443 0.09304 -0.10821 0.31783 0.49873 -0.29096 0.06464 0.09771 0.12124 -0.22812 0.28001 0.05091 0.07619 -0.45540 -0.20762 -0.03163 -0.00295 0.14322 0.16070 0.14246 0.00953 -0.02699 0.05665 -0.02270 -0.41075 0.26246 -0.08008 0.16288 0.42089 -0.24760 0.16951 0.30418 0.13643 -0.09287 0.45279 -0.48313 0.34594 -0.02732 -0.07679 0.58678 0.43437 -0.62821 -0.54322 -1.04644 0.70280 1.03196 -0.59318 0.90985 -0.18655 -0.07809 -0.84482 0.70505 0.06955 0.53983 -0.03550 -0.03211 0.27395 0.13319 0.45919 -0.02224 0.52006 0.49786 -0.86148 0.86834 0.78438 -0.15655 0.35899 0.27336 -0.23175 0.58309 1.87960 0.64274 0.02936 0.09800 0.27290 -0.88583 -0.81867 0.45862 0.49276 0.32277 -0.29938 -0.01700 1.14214 -1.08392 -0.69461 0.01180 -0.08044 -0.40157 -0.61959 1.07773 -0.00946 -1.29089 -0.30570 -0.48720 0.35568 -0.29403 0.37262 0.10786 -0.20698 1.27260 -0.18435 -0.11779 0.03611 -0.15202 0.17038 -0.02182 -0.54481 0.20022 -0.10893 -0.73234 0.12147 0.13457 -0.66086 0.30003 0.29480 0.11130 0.15539 -0.00527 0.36104 0.01967 -1.10265 -1.05134 -1.01266 0.35490 0.17265 0.13116 0.40107 -0.06701 0.48755 -0.33741 0.62652 0.33863 -0.22763 0.42290 -0.25063 -0.29204 0.42858 0.23193 -0.20379 -0.37942 -0.24634 -0.50902 0.05783 -0.62955 -0.93989 1.89793 -1.18685 -1.57958 -1.07310 0.30991 0.26039 0.59428 0.08577 0.32640 -0.44149 -1.09149 -1.52148 -2.39371 -0.98387 1.76970 -0.49711 0.13380 0.25509 -0.01476 -0.19717 0.02402 0.08243 0.02297 -0.09615 0.04619 0.08819 0.01660 -0.03507 0.00548 -0.06899 0.00681 -0.03304 -0.00383 0.07846 0.00242 -0.00857 0.00199 0.02090 0.00036 0.00648 0.00071 0.00313 -0.00092 0.01522 -0.09229 -0.02780 0.05061 -0.00035 -0.00239 0.00129 0.00180 -0.00186 -0.02694 -0.00005 0.00382 -0.00024 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 7.4851 -1.1809 -8.3375 11.2666 -159.4412 -158.7205 -188.0073 8.9262 21.9151 -7.6640 9.2818 10.0025 -19.2843 8.9262 21.9151 -7.6640 207.4622 9.5153 -102.1086 -12.3807 36.0937 -140.6303 -21.2997 -27.8998 -37.9341 39.2534 -10989.8351 -3340.9985 -2892.6876 697.4657 1143.1967 280.7335 -350.3599 500.9529 -579.0773 -2381.7152 -2923.7346 -1036.4240 -444.6357 194.8749 216.4754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:18,19,27,28,23,17,24,22,25,20,26,21,16,11,29,15,14,13,12,10,7,9,6,5,4,3,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:53OOOOOOOOO1CCCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s1s2;s4s12;s5s13;s6s14;s2s15;s11;s10;s10;s17;s3s20;s7s16;s20;s21;s23;s8s24s25;s25;s27;s8s9s28;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s4;s5;s6;s24;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2672486 0.0742330 0.0678156 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= 313 313 313 313 313 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 19567 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.56D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 312 312 312 313 314 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1451.15202718058 -1451.32428424860 -0.172257068015 -1451.45478966734 -0.130505418742 -1450.34898001707 1.105809650269 -1451.58360140973 -1.234621392654 -1451.66779379108 -0.084192381357 -1451.68344596601 -0.015652174928 -1451.68574898052 -0.002303014505 -1451.68593080979 -0.000181829279 -1451.68597168158 -0.000040871783 -1451.68587800316 0.000093678421 -1451.68588627447 -0.000008271315 -1451.68588308834 0.000003186130 -1451.68588720930 -0.000004120954 -1451.68588735180 -0.000000142506 -1451.68588735596 -0.000000004155 -1451.68588735646 -0.000000000503 -1451.68588735650 -0.000000000042 -1451.68588735647 0.000000000030 -1451.68588736 19 1.446568405481e+03 -9.283372893408e+03 3.442676323675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94487681e+00 -4.64593089e-01 -3.28023310e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009485812 0.005565377 -0.009620748 -0.003251903 -0.003592032 0.005587172 0.001126209 -0.003227210 0.006972026 0.000961255 -0.002985302 -0.027438194 -0.012347839 0.021593411 -0.004769965 0.016425082 0.024710798 0.016647017 -0.005454216 0.020496803 0.021730283 -0.000254958 -0.000108019 0.002534782 -0.045242555 0.033201965 0.058317616 -0.006747184 -0.006981503 -0.006273663 0.005987597 -0.014383289 0.000721616 -0.013044298 0.007041492 0.007126716 0.011851708 -0.004896071 0.000726931 -0.009532912 -0.007312704 0.011297705 -0.010810725 -0.010482574 -0.002851233 -0.002702042 -0.003646173 0.005110178 0.004777813 0.000599246 -0.016047371 0.003791717 -0.003998817 -0.006520267 0.002908754 -0.001298867 0.017428935 0.007875824 -0.012187398 0.014974480 -0.003020733 0.005466271 -0.016199819 0.002693945 -0.008441858 0.004594843 -0.008385976 0.009148267 -0.000224465 -0.006563991 0.007290040 0.002258738 -0.000200730 0.003588718 -0.010355572 0.013530792 -0.014915907 -0.000611512 0.012542978 -0.009749638 -0.015180754 -0.016764520 0.014844339 0.013594210 0.027132455 -0.020068474 -0.035047698 0.005338215 0.002605170 -0.004240513 0.000970394 0.005079037 -0.005921945 0.009882307 -0.003175933 0.008529905 0.001613165 -0.010130981 0.004018125 0.006273700 -0.008702291 -0.010594523 0.005576579 0.005244716 -0.001130395 -0.001189776 -0.001924418 0.000352849 -0.001968568 -0.004576080 0.003477859 0.004708164 -0.000191754 0.001681308 -0.002773018 -0.005446148 0.001439844 -0.002554702 0.002823931 -0.003538849 0.000458325 -0.001741473 -0.003006005 0.001331500 -0.001914622 -0.004011381 -0.003241699 -0.008352109 -0.001951824 0.003396893 -0.006102657 -0.002492628 0.008016643 0.001078113 -0.008302175 -0.000651020 0.001817897 -0.004299018 -0.000696697 0.003301691 -0.002165107 0.002891885 0.003394987 0.001174911 0.007227507 -0.001784650 -0.006245924 -0.000204390 -0.000728187 0.002543542 -0.000325719 0.001655563 -0.001879956 -0.000960551 0.001391224 -0.001389370 -0.000914873 0.001108083 -0.000530720 0.058317616 0.010895647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1451.72578708178 -1451.72580164411 -0.000014562330 -1451.72580137253 0.000000271581 -1451.72580177777 -0.000000405240 -1451.72580177870 -0.000000000930 -1451.72580179025 -0.000000011552 -1451.72580179088 -0.000000000622 -1451.72580179100 -0.000000000126 -1451.72580179091 0.000000000096 -1451.72580179 9 1.445094695016e+03 -9.127858639879e+03 3.365564591558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811066 -18.810731 -18.802355 -18.786707 -18.785791 -18.785141 -18.776666 -18.762261 -18.746049 -10.020801 -10.017234 -9.984229 -9.982691 -9.981381 -9.980938 -9.980546 -9.975475 -9.974619 -9.972349 -9.958626 -9.936579 -9.929551 -9.925123 -9.924492 -9.920357 -9.917427 -9.913852 -9.912914 -9.886628 -1.001209 -0.992552 -0.984898 -0.976680 -0.957602 -0.938814 -0.936838 -0.935372 -0.927949 -0.795947 -0.762567 -0.749446 -0.740341 -0.724275 -0.709232 -0.683245 -0.671109 -0.650147 -0.639002 -0.610930 -0.604817 -0.584193 -0.573504 -0.571586 -0.558609 -0.554696 -0.532893 -0.502976 -0.501342 -0.495947 -0.477637 -0.475176 -0.468378 -0.456161 -0.449984 -0.448118 -0.441396 -0.439519 -0.426330 -0.414078 -0.410391 -0.406751 -0.403950 -0.397756 -0.395518 -0.392183 -0.384207 -0.378802 -0.376460 -0.368667 -0.364943 -0.363154 -0.356761 -0.354809 -0.350312 -0.345877 -0.337125 -0.335333 -0.326741 -0.322223 -0.318075 -0.312519 -0.310310 -0.301121 -0.300389 -0.297403 -0.291643 -0.290264 -0.278520 -0.269273 -0.250315 -0.246511 -0.245111 -0.235693 -0.231195 -0.225340 -0.220499 -0.217880 -0.191409 -0.091729 -0.044727 -0.027289 -0.022595 0.009040 0.029093 0.037600 0.040864 0.052920 0.054962 0.056370 0.058634 0.070659 0.077098 0.079868 0.084948 0.093537 0.095481 0.100689 0.106297 0.108671 0.114199 0.115392 0.118595 0.122622 0.128151 0.131970 0.133181 0.136722 0.140181 0.142812 0.147283 0.152022 0.154336 0.156213 0.159363 0.163418 0.167934 0.172507 0.178331 0.185918 0.189620 0.196589 0.201166 0.203676 0.206255 0.208328 0.218393 0.220972 0.229038 0.235500 0.235713 0.239719 0.246849 0.249276 0.259999 0.269907 0.276560 0.279054 0.287187 0.289781 0.294390 0.299298 0.304378 0.304547 0.308729 0.315453 0.315942 0.327567 0.331226 0.336492 0.337570 0.349903 0.350953 0.354861 0.356635 0.361266 0.366073 0.368574 0.372862 0.378811 0.381811 0.385688 0.388743 0.391707 0.394888 0.400916 0.404189 0.405277 0.410045 0.416474 0.421685 0.424200 0.432060 0.444295 0.448062 0.462294 0.473135 0.474462 0.477398 0.491386 0.493491 0.496993 0.504748 0.519677 0.525589 0.528334 0.539011 0.549577 0.560223 0.562083 0.579744 0.584767 0.590577 0.610534 0.619962 0.622864 0.635352 0.651005 0.655488 0.663131 0.686665 0.704361 0.712346 0.722086 0.748315 0.749368 0.759039 0.770182 0.777150 0.789927 0.801320 0.809863 0.823192 0.828283 0.829449 0.835018 0.848317 0.859603 0.871509 0.879289 0.890488 0.894618 0.905229 0.908724 0.912449 0.920677 0.936385 0.942586 0.949242 0.958033 0.962988 0.966387 0.972795 0.984600 0.988713 1.000822 1.014887 1.019544 1.027439 1.040040 1.043509 1.056182 1.062508 1.074702 1.080301 1.087885 1.103996 1.105728 1.124267 1.130698 1.140303 1.146177 1.156647 1.172889 1.175729 1.184430 1.201172 1.208435 1.219919 1.258612 1.267258 1.289295 1.314010 1.335771 1.351952 1.369357 1.397251 1.399305 1.416131 1.477558 1.491999 1.597352 1.670136 1.687377 1.740820 1.752123 1.761598 1.780455 1.864719 1.891666 22.267731 22.380816 22.431950 22.473031 22.495791 22.510045 22.539427 22.540142 22.582047 22.583534 22.602863 22.623743 22.627762 22.635211 22.648477 22.658598 22.671937 22.716077 22.727490 22.784760 41.437094 41.486568 41.506313 41.515128 41.527946 41.549212 41.564711 41.581961 41.600251 29.115026 29.118512 29.115767 29.116605 29.118113 29.115892 29.118146 29.118386 29.116876 15.957384 15.959460 15.961106 15.955205 15.957906 15.958047 15.957387 15.958240 15.953978 15.957301 15.959002 15.954500 15.953224 15.952941 15.954200 15.954479 15.955368 15.953123 15.955278 15.955224 2.503853 2.318458 2.415563 2.475915 2.511126 2.616208 2.578283 2.734107 2.612346 1.632253 1.591253 1.642986 1.844245 1.634631 1.743755 1.762143 1.690538 1.634862 1.489710 1.699881 1.702586 1.741494 1.719059 1.615377 1.516466 1.411913 1.620098 1.581206 1.708272 1.575541 1.393470 1.434436 1.332915 1.513775 1.270501 1.524267 1.519759 1.756877 1.534394 1.536032 1.387285 1.303462 1.403320 1.557774 1.460040 1.432616 1.348599 1.617407 1.400344 1.464020 1.707772 1.502689 1.664496 1.175966 1.628423 1.504324 1.747874 1.689612 1.513072 1.584036 1.996772 2.232220 1.729492 1.656837 1.942957 2.189539 2.049552 2.079669 2.118783 2.234917 2.207172 1.617030 2.250962 2.304301 2.294769 2.287482 2.449126 1.714733 1.780674 1.790473 1.537307 1.833494 1.803955 1.857362 2.163242 1.776717 1.904754 1.917824 1.870261 1.958302 2.026336 1.736846 1.747828 1.570080 1.614958 1.398621 1.724304 1.511415 1.338123 1.838986 1.771941 1.750976 1.583509 1.597844 1.469252 1.458348 1.606998 1.525279 1.483999 1.458156 1.460493 1.820441 1.627051 1.988682 1.416250 1.621109 1.692053 1.551928 1.432305 1.641009 1.623545 1.644974 1.824458 1.480377 1.541804 1.607295 1.991826 1.948210 1.454648 1.782483 2.083367 1.637865 1.367542 2.007002 2.041090 2.096840 1.438069 1.664221 1.599934 1.582980 1.769128 1.507780 1.831041 1.805773 1.508106 1.510249 1.646981 1.643614 1.532294 1.655816 1.731979 1.619465 1.998753 2.007264 1.936005 1.840236 2.427278 1.957350 2.205499 2.194958 2.067216 2.046718 2.256317 2.094034 1.804165 1.875632 1.754733 1.954938 1.963177 1.864376 2.152245 2.317222 1.914587 2.019113 1.594069 2.054050 2.143354 2.256927 2.398989 2.020252 1.864532 1.919841 2.007332 2.496878 1.802193 2.049025 2.003738 2.518352 2.034585 2.088229 1.992650 2.277808 2.139314 2.529089 2.417201 2.479003 3.065653 2.446083 2.724855 2.594652 2.356907 2.335274 2.468087 2.419151 2.659334 2.333677 2.574226 2.657840 2.193326 2.799745 2.712576 2.652899 2.701600 2.804957 2.742326 2.916274 2.809022 2.872699 2.921983 2.862214 2.732555 2.686610 2.901126 2.781175 2.888935 2.828374 2.807813 2.882957 2.762639 2.878445 2.818451 2.909893 2.928333 2.744423 2.930768 2.828107 2.930620 2.917892 2.957979 2.900451 2.857345 2.811402 2.833105 2.845856 2.886374 2.798751 2.866032 2.843055 2.905720 2.790264 2.872081 2.764547 2.772879 2.969830 2.810677 2.800687 2.937179 2.970348 2.870457 3.195793 3.107020 2.917067 2.939903 3.036488 3.025229 2.879665 3.097558 3.334350 3.156925 3.380584 3.122769 4.550695 5.171641 4.689075 5.377623 5.242678 4.898711 5.082132 5.437921 5.387858 57.408420 57.416205 57.407148 57.417635 57.403866 57.413676 57.401254 57.400687 57.393868 57.404998 57.401514 57.385781 57.379954 57.391107 57.400814 57.392691 57.387472 57.391472 57.398890 57.384824 105.853897 105.849657 105.846648 105.846713 105.845103 105.842381 105.840866 105.839442 105.842183 1.445094695016D+03 PT22583.700S 2017-11-22T19:40:43.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13230 0.85938 0.93669 0.92190 1.06519 1.04119 1.34414 0.25823 0.25058 0.49212 1.13236 0.85927 0.94408 0.91012 1.17117 1.22002 1.04753 0.32710 0.41068 0.25239 1.13234 0.85928 0.94700 0.91604 1.15838 1.16189 1.11320 0.34033 0.31943 0.30545 1.13230 0.85951 0.94196 0.91162 1.30764 1.15531 0.99725 0.50644 0.38068 0.25575 1.13228 0.85952 0.94049 0.91082 1.22653 1.00194 1.23495 0.45708 0.24017 0.44196 1.13227 0.85954 0.93935 0.90731 1.00984 1.22440 1.23311 0.21799 0.45526 0.45398 1.13227 0.85955 0.94221 0.89111 1.23285 1.02441 1.21196 0.43177 0.22995 0.45024 1.13236 0.85923 0.95476 0.88967 1.12492 1.13865 1.17742 0.30421 0.31857 0.33213 1.13244 0.85920 0.97621 0.82730 1.11714 1.16947 1.12616 0.34249 0.37851 0.23849 1.17449 0.81388 0.75531 0.42278 0.88334 0.70593 0.92126 -0.01686 -0.06229 0.00787 1.17451 0.81380 0.74631 0.61932 0.87971 0.94778 0.70287 0.04697 0.18704 0.00974 1.17450 0.81388 0.76219 0.55628 0.79772 0.91910 0.78749 0.06317 0.08928 0.04098 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H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85936 0.93896 0.92919 1.09244 1.02405 1.31525 0.28528 0.24062 0.45976 1.13247 0.85921 0.95050 0.92673 1.00099 1.24801 1.14096 0.20470 0.44315 0.34986 1.13239 0.85925 0.94916 0.92400 1.09920 1.18172 1.13026 0.30694 0.34872 0.33739 1.13233 0.85947 0.94219 0.92905 1.27147 1.07612 1.09322 0.47942 0.30739 0.37246 1.13233 0.85948 0.94200 0.92321 1.13445 0.96758 1.34139 0.38334 0.24993 0.51924 1.13237 0.85945 0.94466 0.92543 1.04649 1.22824 1.15446 0.30710 0.47654 0.37761 1.13235 0.85948 0.94789 0.90530 1.30163 1.02315 1.11441 0.47860 0.24778 0.40336 1.13240 0.85925 0.95357 0.89945 1.07359 1.15090 1.19360 0.26131 0.35428 0.36957 1.13254 0.85913 0.97942 0.85398 1.08306 1.13208 1.15657 0.31495 0.38503 0.30807 1.17456 0.81388 0.75332 0.45235 0.88189 0.69402 0.90370 -0.01081 -0.02513 0.01173 1.17453 0.81383 0.74573 0.61533 0.84868 0.94516 0.72545 0.03335 0.16752 0.02352 1.17451 0.81392 0.75565 0.55460 0.75939 0.89536 0.83879 0.03124 0.05011 0.12300 1.17441 0.81396 0.74268 0.55666 0.85828 0.89359 0.80841 0.10922 0.10463 0.03674 1.17441 0.81396 0.73757 0.55328 0.90386 0.73238 0.92299 0.15169 0.02031 0.14204 1.17444 0.81399 0.74223 0.56221 0.75228 0.84313 0.95670 0.08983 0.09926 0.24844 1.17446 0.81397 0.74375 0.54433 0.76499 0.84880 0.93121 0.03869 0.05910 0.09546 1.17420 0.81412 0.71888 0.69831 0.90188 0.89547 0.89953 0.15737 0.13433 0.16906 1.17421 0.81426 0.72272 0.72115 0.91302 0.92151 0.89002 0.20603 0.24895 0.16905 1.17422 0.81425 0.72560 0.70429 0.93916 0.90147 0.88215 0.23184 0.17553 0.15696 1.17432 0.81392 0.75092 0.40629 0.86984 0.86311 0.87936 0.03957 0.08323 -0.11478 1.17445 0.81381 0.77735 0.33478 0.81376 0.78642 0.93783 0.04201 0.10922 -0.03916 1.17439 0.81420 0.74095 0.63107 0.94303 0.84948 0.79959 0.21676 0.13654 0.08862 1.17434 0.81398 0.74535 0.59699 0.85975 0.84259 0.92188 0.18628 0.22125 0.20890 1.17424 0.81411 0.74124 0.56343 0.86307 0.86037 0.93980 0.17771 0.19638 0.18710 1.17425 0.81398 0.74836 0.40605 0.88664 0.86653 0.89080 0.01187 0.06428 -0.26371 1.17444 0.81382 0.77151 0.36439 0.80889 0.86016 0.86198 0.05525 0.08853 -0.00284 1.17444 0.81399 0.76049 0.52758 0.84694 0.81448 0.93543 0.08510 0.14220 0.17535 1.17433 0.81418 0.75091 0.52530 0.89483 0.86730 0.87126 0.16620 0.21981 0.03364 1.17463 0.81394 0.80121 0.25769 0.77410 0.76303 0.90736 0.10760 0.15760 0.12895 0.51740 0.25324 0.51525 0.29351 0.50762 0.23440 0.51155 0.29106 0.50941 0.16051 0.51407 0.29218 0.51166 0.25867 0.50179 0.20471 0.51004 0.25530 0.50849 0.25849 0.51023 0.24145 0.50610 0.22536 0.50807 0.25736 0.50914 0.29358 0.51544 0.29746 0.51022 0.23554 0.51441 0.23721 0.47948 0.15131 0.47877 0.15803 0.48568 0.17477 0.50565 0.20825 0.47841 0.15168 0.51460 0.24196 0.50918 0.24163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277232 -0.256577 -0.269039 -0.463133 -0.452950 -0.452343 -0.413957 -0.247921 -0.204840 0.350491 -0.093111 0.003451 -0.098572 -0.152495 -0.282515 -0.014760 -0.563149 -0.780916 -0.705470 0.234243 0.249534 -0.394646 -0.571321 -0.517457 0.400971 0.203879 -0.275990 -0.317761 0.113898 0.229356 0.191244 0.257986 0.197392 0.330082 0.193753 0.229678 0.293495 0.234654 0.233028 0.248317 0.268536 0.234573 0.197285 0.187099 0.254241 0.248381 0.369209 0.363199 0.339549 0.286097 0.369915 0.243434 0.249189 0.00000 3.60583672e+00 -6.96989249e-01 -3.72761369e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1651 -1.7716 -9.4746 13.3006 -179.7350 -158.5080 -182.2285 7.3614 8.4848 -4.7322 -6.2445 14.9826 -8.7380 7.3614 8.4848 -4.7322 406.6036 4.5641 -56.7274 8.1079 2.3828 -283.0344 -40.5855 -8.4360 -31.9649 40.9682 -16234.3942 -3158.6229 -1910.5468 714.2545 407.3955 167.0839 -130.4406 -171.3150 -189.7391 -3037.1740 -3489.4479 -815.2011 -472.0800 27.7990 117.0633 0 -1451.7258018 3.439E-9 5.59E-6 -4.6426554,11.1391648,-6.4965093,5.473056,6.3082632,-3.5183055 C01 [X(C20H24O9)] 3.6058367 -0.6969892 -3.7276137 @ 0.000019017 0.000001638 0.000026418 -0.000011780 -0.000003494 -0.000001776 -0.000005780 -0.000005126 0.000000661 0.000004586 0.000001476 0.000000739 0.000004551 0.000003256 -0.000012365 -0.000011170 -0.000006735 -0.000005439 -0.000005272 0.000010317 -0.000006272 0.000006587 -0.000001031 -0.000002341 -0.000000798 0.000006935 -0.000002334 -0.000008356 -0.000000674 -0.000020210 0.000001304 0.000001188 0.000000997 -0.000011797 -0.000001666 -0.000001294 0.000001459 -0.000010675 -0.000001688 -0.000004386 -0.000001300 -0.000006991 0.000025338 -0.000005509 0.000003942 0.000002827 0.000009028 0.000005580 0.000003948 -0.000001487 0.000004852 -0.000005928 -0.000008319 0.000002088 -0.000006937 0.000005909 0.000009631 -0.000002746 -0.000002037 0.000001134 -0.000003607 0.000004994 -0.000000469 0.000000271 -0.000000805 0.000006789 0.000002979 0.000001589 -0.000000877 0.000001308 0.000002325 -0.000000641 0.000000279 0.000000904 -0.000002405 -0.000002450 0.000002602 0.000001635 0.000003176 -0.000000449 -0.000005298 -0.000000116 0.000002537 -0.000002191 -0.000007274 0.000007400 -0.000006294 0.000002454 0.000000361 0.000005864 0.000000403 -0.000000018 -0.000000833 0.000002079 0.000006123 -0.000003332 -0.000004456 -0.000000588 -0.000001863 -0.000002405 0.000000443 -0.000004328 -0.000000261 -0.000002178 0.000001171 -0.000001293 -0.000004394 0.000003142 -0.000001475 -0.000005696 -0.000002646 0.000001865 -0.000001234 0.000002993 -0.000000203 -0.000001679 0.000009972 0.000004048 -0.000002592 0.000002720 0.000000860 0.000002381 0.000002476 0.000004809 0.000001387 0.000004261 0.000002536 0.000000443 0.000006369 -0.000001445 0.000001954 -0.000001403 0.000000337 0.000001785 0.000001004 0.000000006 -0.000002675 -0.000002382 -0.000002136 -0.000007080 -0.000004795 0.000001442 -0.000002114 0.000002548 0.000000760 0.000000876 -0.000001833 -0.000000456 0.000004974 0.000001148 0.000001754 -0.000004299 0.000004494 0.000000723 -0.000001029 -0.000004383 0.000000818 0.000002058 -0.000005947 384.2085999999997 AuxInfo=1/0/N:18,19,27,28,23,17,24,22,25,20,26,21,16,11,29,15,14,13,12,10,7,9,6,5,4,3,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:53OOOOOOOOO1CCCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s1s2;s4s12;s5s13;s6s14;s2s15;s11;s10;s10;s17;s3s20;s7s16;s20;s21;s23;s8s24s25;s25;s27;s8s9s28;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s4;s5;s6;s24;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216283 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H24O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 384.2085999999997 0 1 AuxInfo=1/0/N:18,19,27,28,23,17,24,22,25,20,26,21,16,11,29,15,14,13,12,10,7,9,6,5,4,3,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:53OOOOOOOOO1CCCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s1s2;s4s12;s5s13;s6s14;s2s15;s11;s10;s10;s17;s3s20;s7s16;s20;s21;s23;s8s24s25;s25;s27;s8s9s28;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s4;s5;s6;s24;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3024.inp" -scrdir="/scratch/" chk=000216283-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216283 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000079 0.067472 0.023758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.735632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2865.4735512748 338 792 338 108 108 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 53 53 53 1.00e+00 60 F C20H24O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:18,19,27,28,23,17,24,22,25,20,26,21,16,11,29,15,14,13,12,10,7,9,6,5,4,3,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.3,22.1/rA:53OOOOOOOOO1CCCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s1s2;s4s12;s5s13;s6s14;s2s15;s11;s10;s10;s17;s3s20;s7s16;s20;s21;s23;s8s24s25;s25;s27;s8s9s28;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s4;s5;s6;s24;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2672486 0.0742330 0.0678156 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= 24753 NPrTT= 126934 LenC2= 19567 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.56D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 311 312 312 312 312 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1451.21522723506 -1451.36496203370 -0.149734798637 -1451.42669329598 -0.061731262280 -1450.58163183245 0.845061463528 -1451.66455023646 -1.082918404005 -1451.71048627933 -0.045936042878 -1451.72396826558 -0.013481986244 -1451.72527975495 -0.001311489375 -1451.72543569174 -0.000155936785 -1451.72546941558 -0.000033723847 -1451.72581099746 -0.000341581876 -1451.72581962055 -0.000008623092 -1451.72581609875 0.000003521799 -1451.72582009790 -0.000003999149 -1451.72582029091 -0.000000193010 -1451.72582029484 -0.000000003928 -1451.72582029528 -0.000000000437 -1451.72582029532 -0.000000000047 -1451.72582029541 -0.000000000084 -1451.72582030 19 1.445094567822e+03 -9.127857993365e+03 3.365564053973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 402653184 MDV= 402418403 LenX= 402418403 LenY= 402303718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 7.11D+02 2.09D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 2.37D+02 2.07D+00. 159 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.22D+00 9.26D-02. 159 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 8.18D-04 1.93D-03. 113 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.21D-07 2.06D-05. 13 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.55D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 4.81D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 765 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.164 -72.423 240.701 12.735 -0.550 217.697 557.134 -193.570 442.640 55.463 -10.329 445.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12693.800S 2017-11-22T20:33:54.000+01:00 -18.81107 -18.81075 -18.80236 -18.78674 -18.78579 -18.78512 -18.77669 -18.76227 -18.74604 -10.02080 -10.01724 -9.98422 -9.98270 -9.98139 -9.98093 -9.98056 -9.97546 -9.97462 -9.97236 -9.95862 -9.93658 -9.92955 -9.92513 -9.92450 -9.92036 -9.91742 -9.91386 -9.91291 -9.88663 -1.00121 -0.99256 -0.98490 -0.97669 -0.95761 -0.93882 -0.93685 -0.93537 -0.92796 -0.79594 -0.76256 -0.74945 -0.74036 -0.72427 -0.70923 -0.68324 -0.67111 -0.65015 -0.63900 -0.61093 -0.60482 -0.58419 -0.57351 -0.57159 -0.55861 -0.55470 -0.53289 -0.50299 -0.50134 -0.49595 -0.47764 -0.47518 -0.46838 -0.45616 -0.44998 -0.44812 -0.44140 -0.43952 -0.42633 -0.41408 -0.41039 -0.40675 -0.40395 -0.39776 -0.39552 -0.39218 -0.38421 -0.37880 -0.37646 -0.36867 -0.36494 -0.36316 -0.35676 -0.35481 -0.35031 -0.34588 -0.33713 -0.33534 -0.32674 -0.32222 -0.31808 -0.31253 -0.31031 -0.30112 -0.30039 -0.29741 -0.29165 -0.29026 -0.27852 -0.26928 -0.25032 -0.24652 -0.24511 -0.23570 -0.23121 -0.22535 -0.22050 -0.21788 -0.19141 -0.09173 -0.04472 -0.02729 -0.02261 0.00904 0.02909 0.03760 0.04086 0.05292 0.05496 0.05636 0.05862 0.07066 0.07708 0.07986 0.08494 0.09352 0.09549 0.10068 0.10630 0.10867 0.11418 0.11539 0.11860 0.12263 0.12815 0.13197 0.13317 0.13672 0.14017 0.14281 0.14730 0.15202 0.15434 0.15621 0.15936 0.16343 0.16793 0.17250 0.17832 0.18589 0.18961 0.19658 0.20116 0.20367 0.20626 0.20832 0.21838 0.22096 0.22902 0.23549 0.23570 0.23971 0.24681 0.24927 0.25999 0.26990 0.27652 0.27905 0.28717 0.28975 0.29438 0.29928 0.30437 0.30450 0.30873 0.31545 0.31592 0.32754 0.33120 0.33648 0.33757 0.34988 0.35092 0.35487 0.35662 0.36127 0.36608 0.36857 0.37286 0.37881 0.38180 0.38569 0.38874 0.39167 0.39486 0.40087 0.40418 0.40527 0.41003 0.41647 0.42167 0.42419 0.43207 0.44429 0.44808 0.46232 0.47314 0.47448 0.47741 0.49134 0.49351 0.49698 0.50476 0.51969 0.52558 0.52833 0.53902 0.54960 0.56024 0.56206 0.57972 0.58478 0.59057 0.61053 0.61997 0.62287 0.63535 0.65099 0.65550 0.66314 0.68664 0.70436 0.71236 0.72209 0.74832 0.74940 0.75904 0.77017 0.77716 0.78992 0.80131 0.80984 0.82319 0.82827 0.82944 0.83502 0.84829 0.85959 0.87151 0.87927 0.89048 0.89460 0.90523 0.90873 0.91245 0.92068 0.93634 0.94258 0.94925 0.95802 0.96297 0.96638 0.97279 0.98460 0.98871 1.00085 1.01490 1.01953 1.02744 1.04004 1.04350 1.05618 1.06251 1.07470 1.08029 1.08788 1.10399 1.10572 1.12426 1.13069 1.14029 1.14617 1.15665 1.17290 1.17572 1.18444 1.20117 1.20843 1.21992 1.25861 1.26723 1.28931 1.31402 1.33578 1.35195 1.36934 1.39725 1.39930 1.41613 1.47757 1.49197 1.59734 1.67014 1.68737 1.74079 1.75212 1.76161 1.78048 1.86473 1.89168 22.26773 22.38081 22.43195 22.47304 22.49579 22.51004 22.53942 22.54013 22.58205 22.58353 22.60286 22.62375 22.62776 22.63521 22.64847 22.65859 22.67194 22.71607 22.72748 22.78476 41.43708 41.48656 41.50630 41.51512 41.52793 41.54920 41.56472 41.58195 41.60025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277267 -0.256445 -0.269065 -0.463084 -0.452922 -0.452364 -0.413986 -0.247950 -0.204856 0.350849 -0.093110 0.003678 -0.099155 -0.152307 -0.282459 -0.014978 -0.562872 -0.780955 -0.705715 0.233774 0.249773 -0.394546 -0.571004 -0.517530 0.400766 0.203935 -0.275952 -0.317837 0.113960 0.229293 0.191240 0.258128 0.197373 0.330072 0.193777 0.229645 0.293398 0.234641 0.232999 0.248277 0.268574 0.234613 0.197314 0.187053 0.254220 0.248351 0.369219 0.363209 0.339551 0.286113 0.369914 0.243433 0.249221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.277267 -0.256445 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.8242 10.4270 29.2799 47.7232 50.8467 72.6779 75.5702 95.8003 103.4913 113.5477 138.9812 155.6653 167.1911 188.7121 201.6677 205.9917 213.0133 222.9697 226.1366 247.7323 258.6176 262.7338 274.2908 282.6766 299.9108 317.7435 326.1847 352.3753 367.5924 385.7018 391.0645 403.6614 409.3937 413.0086 413.9702 433.9604 442.2853 453.9190 468.3462 488.3091 493.1014 522.4857 540.5692 550.3400 565.5974 587.7198 594.9984 614.3793 634.5511 665.7857 666.2986 687.7073 691.8076 726.6547 740.8230 744.7474 776.8381 806.0363 818.7570 823.3788 844.9196 855.3162 859.6706 881.8262 886.4094 906.2307 919.6097 927.1031 934.7169 942.0702 968.9796 977.1257 980.4009 995.4194 1001.3791 1019.8213 1032.5069 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