Gaussian 09 GINC-KIMIK2021 CBGUSER 000179100 EM64L-G09RevD.01 8-Oct-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 320.2109999999998 0 1 AuxInfo=1/0/N:15,18,19,20,13,12,10,24,11,23,17,22,16,14,7,25,21,6,9,8,5,3,4,2,1/CRV:4.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:49OOO1OO1CCCCCCCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s6;s9s10;s7;s1s11;s6;s8;s2s8;s9;s13;s16s19;s2s3s16;s14;s4s22;s22;s4s5s24;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3975.inp" -scrdir="/scratch/" chk=000179100.chk nprocshared=4 mem=7GB #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 000179100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 22 22 23 23 24 24 9 14 17 21 21 23 25 25 7 9 11 15 8 13 26 10 16 17 12 18 12 27 28 14 29 30 31 32 19 33 34 22 35 36 37 38 20 21 39 40 41 42 43 20 44 45 46 23 24 47 48 25 49 1.4709 1.4459 1.4641 1.3991 1.2002 1.4604 1.4184 1.1958 1.5541 1.5717 1.5578 1.5401 1.5524 1.5518 1.1169 1.5424 1.5218 1.5572 1.5402 1.5208 1.5248 1.1092 1.1083 1.5418 1.1023 1.0999 1.1083 1.1095 1.5352 1.1085 1.1117 1.4973 1.1172 1.0982 1.0953 1.0964 1.3341 1.4845 1.1006 1.1017 1.0978 1.0966 1.0985 1.4937 1.1139 1.1113 1.0938 1.5168 1.3417 1.1023 1.1032 1.4881 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 23 7 7 7 9 9 11 6 6 6 8 8 13 7 7 7 10 10 16 1 1 1 6 6 12 8 8 8 12 12 27 6 6 6 14 14 29 9 9 9 10 10 31 7 7 7 19 19 33 1 1 1 11 11 22 6 6 6 36 36 37 8 8 20 2 2 2 8 8 39 9 9 9 41 41 42 13 13 13 20 20 44 16 16 19 2 2 3 14 14 23 4 4 4 22 22 47 22 22 25 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 14 21 25 9 11 15 11 15 15 8 13 26 13 26 26 10 16 17 16 17 17 6 12 18 12 18 18 12 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 19 33 34 33 34 34 11 22 35 22 35 35 36 37 38 37 38 38 20 21 21 8 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 19 46 46 3 16 16 23 24 24 22 47 48 47 48 48 25 49 49 5 24 24 110.503 110.2806 109.0278 113.3611 113.6407 110.2331 101.7604 111.1567 106.2345 114.183 110.5389 107.7457 107.6938 108.3744 108.1371 110.3314 109.8686 115.6616 110.0821 110.1505 100.2909 103.6422 106.1547 104.1224 113.3558 116.1274 112.0647 111.3149 110.0095 109.6512 109.9528 110.5105 105.229 104.4625 111.7354 112.217 111.6169 111.4854 105.4864 113.075 109.5688 109.1488 110.0669 110.3414 104.2677 114.1711 109.9841 108.8004 108.3423 109.4736 105.7313 107.2401 109.3068 103.7823 113.703 112.6572 109.6084 110.9824 111.4809 112.7545 107.6317 106.5366 107.1651 125.6703 108.2019 125.7072 106.8383 105.8878 104.0361 113.6787 114.4849 110.9645 111.6 111.2722 111.1737 108.7733 105.7683 108.0319 114.0627 109.7637 109.4137 107.9515 110.0687 105.197 121.4432 122.0062 116.4864 118.9844 107.9246 133.0797 121.2718 129.2385 109.4494 104.7607 105.9962 106.0544 114.3868 113.9555 110.8058 109.5249 128.8137 121.6545 118.4743 107.2348 134.2908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 21 21 21 17 17 25 25 25 23 23 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 9 9 9 11 11 11 6 6 6 13 13 13 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 16 16 16 17 17 17 7 7 10 10 17 17 7 7 7 10 10 10 16 16 16 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 12 12 12 8 8 8 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 33 33 33 34 34 34 1 1 11 11 35 35 8 8 21 21 8 8 20 20 13 13 44 44 45 45 14 14 14 24 24 24 14 14 23 23 22 22 49 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 24 24 24 24 9 9 9 14 14 14 17 17 17 21 21 23 23 23 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 6 12 18 11 22 35 8 39 40 3 16 22 47 48 5 24 8 13 26 8 13 26 8 13 26 1 12 18 1 12 18 1 12 18 14 29 30 14 29 30 14 29 30 36 37 38 36 37 38 36 37 38 10 16 17 10 16 17 10 16 17 19 33 34 19 33 34 19 33 34 12 27 28 12 27 28 12 27 28 20 21 20 21 20 21 2 39 40 2 39 40 2 39 40 10 31 32 10 31 32 10 31 32 41 42 43 41 42 43 41 42 43 9 31 32 9 31 32 9 31 32 1 22 35 1 22 35 1 22 35 20 44 45 20 44 45 20 44 45 23 24 23 24 23 24 19 46 19 46 2 3 2 3 16 46 16 46 16 46 4 47 48 4 47 48 25 49 25 49 4 5 4 5 -27.2833 92.3881 -149.1767 7.9371 -115.7531 127.3708 15.323 -106.1707 136.7899 179.4523 0.5166 -0.437 -121.7502 120.41 -179.8319 0.25 -45.0227 76.5802 -165.4551 70.5358 -167.8614 -49.8966 -170.3473 -48.7444 69.2203 157.221 42.5965 -89.2822 34.8026 -79.8219 148.2994 -77.9513 167.4242 35.5455 -152.3389 86.8375 -31.4131 -30.1126 -150.9363 90.8132 86.2845 -34.5392 -152.7897 179.427 -60.603 59.9928 52.858 172.828 -66.5762 -57.038 62.9319 -176.4723 52.4846 174.0357 -73.3605 -70.6735 50.8776 163.4814 172.5656 -65.8833 46.7205 176.2817 54.2595 -61.1166 -58.3587 179.6191 64.2429 58.5569 -63.4653 -178.8414 -58.0428 179.8217 64.5521 -179.4672 58.3973 -56.8723 70.8529 -51.2826 -166.5522 -26.3762 146.5072 95.3239 -91.7928 -148.6256 24.2578 -141.757 -25.3319 103.644 92.3057 -151.2691 -22.2932 -23.6935 92.7316 -138.2925 -162.3538 74.4673 -39.1304 -49.2401 -172.419 73.9832 84.5975 -38.5814 -152.1792 50.0358 171.7432 -67.7905 -63.1862 58.5212 178.9875 164.3386 -73.954 46.5123 57.4521 -179.6449 -65.1093 179.6204 -57.4767 57.059 -64.6468 58.2562 172.7918 14.9669 135.9185 -98.6011 135.8694 -103.179 22.3014 -106.444 14.5076 139.988 35.9587 -85.3144 159.7267 158.8776 37.6045 -77.3544 -86.2751 152.4519 37.493 -179.4058 -1.9707 60.8073 -121.7576 -66.2787 111.1565 3.0122 179.9956 -168.6542 8.3292 -16.6626 164.6121 156.2174 -22.5079 -7.1467 175.7112 115.1258 -62.0163 -130.5608 52.2971 178.3798 -66.004 62.9117 0.4863 116.1025 -114.9818 -178.0207 1.0228 -0.3454 178.6981 0.0671 -179.8322 -179.0574 1.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 17525 LenP2D= 55890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.28D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00260 0.00389 0.00481 0.00570 0.00661 0.00706 0.00837 0.00851 0.01046 0.01160 0.01192 0.01382 0.01449 0.01735 0.01796 0.01955 0.02295 0.03018 0.03174 0.03428 0.03694 0.03748 0.03954 0.04101 0.04248 0.04512 0.04584 0.04760 0.04800 0.04860 0.04972 0.04976 0.05193 0.05220 0.05348 0.05361 0.05420 0.05480 0.05512 0.05546 0.05747 0.05817 0.05997 0.06180 0.06348 0.06508 0.06884 0.07239 0.07667 0.07913 0.08133 0.08339 0.08467 0.08607 0.08750 0.09436 0.09505 0.09621 0.10684 0.11043 0.11231 0.11271 0.11307 0.11528 0.12036 0.12844 0.13599 0.15279 0.15637 0.15735 0.15853 0.15952 0.15989 0.16002 0.16012 0.16103 0.16179 0.16467 0.19335 0.20631 0.21548 0.22618 0.23104 0.23451 0.23768 0.24710 0.24934 0.24990 0.25430 0.26120 0.26388 0.26537 0.26980 0.27341 0.27708 0.27980 0.28506 0.29028 0.29625 0.29797 0.29978 0.30905 0.31847 0.31892 0.32019 0.32185 0.32239 0.32472 0.32563 0.32641 0.32663 0.32716 0.32782 0.32818 0.32955 0.33237 0.33340 0.33433 0.33490 0.33529 0.33608 0.33854 0.33936 0.33950 0.34043 0.34180 0.34281 0.34383 0.34832 0.34935 0.35166 0.36030 0.36261 0.36711 0.41085 0.43254 0.55247 0.55827 0.95014 1.05842 RFO step: Lambda=-7.22190281D-07. 1 2 0.00145737 0.00000085 0.00000095 0.00000086 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 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 2.85117 2.79369 2.83110 2.69543 2.34815 2.78973 2.73556 2.34388 2.98178 2.98663 2.95952 2.93649 2.96123 2.95665 2.10409 2.95279 2.88791 2.95862 2.93638 2.90223 2.91631 2.09129 2.08988 2.94972 2.08685 2.07957 2.08981 2.09021 2.92410 2.08338 2.08939 2.84415 2.10078 2.08659 2.09112 2.08100 2.56214 2.81506 2.09127 2.07869 2.08091 2.08566 2.08636 2.84790 2.10071 2.09470 2.07625 2.87349 2.57182 2.09089 2.09112 2.80767 2.05622 1.91009 1.89330 1.88825 2.00171 1.95614 1.93402 1.75871 1.94423 1.85742 1.99861 1.96400 1.85865 1.89348 1.87921 1.86300 1.92493 1.93091 2.04534 1.93261 1.90282 1.71749 1.80508 1.88619 1.82177 1.95036 2.04920 1.93489 1.94379 1.90940 1.90983 1.91408 1.92956 1.85501 1.81541 1.94073 1.95718 1.94809 1.92273 1.88053 1.97869 1.89362 1.90214 1.91756 1.91962 1.84740 1.98979 1.91612 1.91087 1.88512 1.89850 1.85877 1.85727 1.94166 1.86528 1.99194 1.91356 1.89011 1.93354 1.92083 1.97382 1.88611 1.86504 1.88129 2.20730 1.90903 2.15702 1.84724 1.88008 1.83575 1.95442 2.00799 1.92815 1.95229 1.94988 1.89875 1.89936 1.87639 1.88454 1.97129 1.92680 1.91691 1.88347 1.92476 1.83552 2.11831 2.07927 2.08307 2.13248 1.86756 2.28301 2.13356 2.24877 1.90055 1.84162 1.88790 1.89061 1.97569 1.96360 1.90051 1.92442 2.21333 2.14515 2.12254 1.86984 2.29080 -0.46065 1.60915 -2.61355 0.05190 -2.12759 2.09561 0.44055 -1.65279 2.57349 3.01371 -0.11215 -0.00914 -2.12842 2.09734 -3.13695 0.00209 -0.76255 1.41045 -2.83735 1.22890 -2.88129 -0.84590 -2.98221 -0.80921 1.22618 2.77496 0.75019 -1.51346 0.67068 -1.35408 2.66545 -1.29379 2.96463 0.70098 -2.77632 1.40777 -0.69903 -0.63987 -2.73896 1.43743 1.39008 -0.70901 -2.81581 -3.02230 -0.93750 1.16760 1.01000 3.09481 -1.08329 -0.89144 1.19336 -2.98473 0.86620 3.01036 -1.32408 -1.34371 0.80045 2.74920 2.92938 -1.20965 0.73910 3.01993 0.90241 -1.13229 -1.03349 3.13217 1.09747 0.98714 -1.13038 3.11810 -0.99259 -3.11141 1.14603 -3.13576 1.02861 -0.99714 1.27633 -0.84249 -2.86824 -0.33715 2.65761 1.80254 -1.48589 -2.48934 0.50542 -2.62508 -0.58114 1.63944 1.45688 -2.78236 -0.56179 -0.55778 1.48617 -2.57645 -2.86629 1.28164 -0.72217 -0.89154 -3.02680 1.25257 1.43032 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-0.00009 0.00000 0.00006 0.00019 0.00000 -0.00021 -0.00027 0.00027 0.00014 -0.00007 0.00004 -0.00009 -0.00058 0.00038 0.00020 0.00001 0.00007 -0.00007 -0.00002 0.00015 -0.00022 0.00007 0.00006 -0.00003 0.00006 -0.00007 0.00002 -0.00009 -0.00001 0.00010 -0.00001 0.00005 -0.00004 -0.00010 -0.00005 0.00008 0.00009 0.00000 -0.00001 0.00011 0.00006 -0.00016 -0.00002 -0.00010 0.00012 -0.00080 -0.00078 -0.00059 0.00143 0.00138 0.00127 0.00072 0.00080 0.00070 -0.00075 -0.00080 -0.00043 -0.00045 -0.00045 -0.00110 0.00074 0.00029 0.00059 0.00050 0.00045 0.00075 0.00066 0.00055 0.00085 0.00076 -0.00057 -0.00043 -0.00114 -0.00026 -0.00012 -0.00082 -0.00048 -0.00035 -0.00105 0.00046 0.00013 0.00008 0.00086 0.00053 0.00048 0.00044 0.00011 0.00006 0.00071 0.00085 0.00078 0.00042 0.00056 0.00049 0.00030 0.00044 0.00038 -0.00023 -0.00027 -0.00023 -0.00050 -0.00055 -0.00051 -0.00057 -0.00062 -0.00058 0.00086 0.00057 0.00060 0.00092 0.00063 0.00067 0.00105 0.00075 0.00079 -0.00015 -0.00096 -0.00077 -0.00008 -0.00089 -0.00070 -0.00012 -0.00093 -0.00074 0.00010 -0.00001 0.00001 -0.00011 0.00004 -0.00008 -0.00034 -0.00021 -0.00036 -0.00030 -0.00017 -0.00032 -0.00033 -0.00020 -0.00035 0.00109 0.00058 0.00068 0.00077 0.00026 0.00036 0.00131 0.00079 0.00089 -0.00002 -0.00016 0.00012 0.00056 0.00042 0.00070 -0.00008 -0.00021 0.00007 -0.00032 0.00020 -0.00001 0.00044 0.00096 0.00075 0.00043 0.00095 0.00074 -0.00146 -0.00140 -0.00108 -0.00087 -0.00081 -0.00049 -0.00089 -0.00083 -0.00051 -0.00113 -0.00131 -0.00123 -0.00091 -0.00109 -0.00101 -0.00104 -0.00122 -0.00114 -0.00058 -0.00024 -0.00044 -0.00010 -0.00071 -0.00037 -0.00026 -0.00006 -0.00015 0.00005 0.00055 0.00050 0.00047 0.00042 0.00081 0.00061 0.00104 0.00084 0.00107 0.00087 0.00020 0.00013 0.00017 -0.00008 -0.00016 -0.00011 0.00024 0.00069 0.00055 0.00100 -0.00082 0.00127 -0.00125 0.00083 2.85117 2.79355 2.83098 2.69525 2.34825 2.78974 2.73544 2.34397 2.98187 2.98666 2.95976 2.93669 2.96106 2.95665 2.10411 2.95312 2.88781 2.95865 2.93642 2.90236 2.91657 2.09128 2.08979 2.94970 2.08676 2.07954 2.08974 2.09001 2.92395 2.08335 2.08928 2.84413 2.10087 2.08645 2.09101 2.08093 2.56210 2.81485 2.09125 2.07864 2.08091 2.08557 2.08625 2.84779 2.10071 2.09471 2.07621 2.87333 2.57193 2.09090 2.09116 2.80738 2.05610 1.91054 1.89336 1.88838 2.00219 1.95559 1.93414 1.75889 1.94368 1.85772 1.99842 1.96417 1.85844 1.89371 1.87924 1.86295 1.92486 1.93088 2.04540 1.93262 1.90284 1.71752 1.80475 1.88616 1.82147 1.95053 2.04927 1.93520 1.94421 1.90962 1.90923 1.91440 1.92918 1.85503 1.81576 1.94107 1.95664 1.94805 1.92247 1.88067 1.97844 1.89397 1.90215 1.91790 1.91943 1.84715 1.99032 1.91601 1.91076 1.88512 1.89807 1.85884 1.85703 1.94179 1.86504 1.99204 1.91363 1.89026 1.93378 1.92098 1.97346 1.88602 1.86504 1.88135 2.20749 1.90904 2.15682 1.84697 1.88035 1.83589 1.95435 2.00803 1.92806 1.95171 1.95027 1.89895 1.89937 1.87645 1.88447 1.97127 1.92696 1.91669 1.88354 1.92482 1.83549 2.11837 2.07920 2.08309 2.13240 1.86755 2.28311 2.13355 2.24882 1.90051 1.84152 1.88785 1.89069 1.97578 1.96360 1.90049 1.92452 2.21340 2.14499 2.12251 1.86974 2.29093 -0.46145 1.60837 -2.61414 0.05333 -2.12621 2.09688 0.44126 -1.65199 2.57418 3.01296 -0.11295 -0.00957 -2.12887 2.09690 -3.13805 0.00283 -0.76226 1.41104 -2.83685 1.22934 -2.88054 -0.84524 -2.98166 -0.80836 1.22694 2.77439 0.74976 -1.51460 0.67043 -1.35420 2.66463 -1.29427 2.96428 0.69993 -2.77586 1.40791 -0.69894 -0.63901 -2.73843 1.43791 1.39051 -0.70890 -2.81575 -3.02159 -0.93665 1.16838 1.01042 3.09536 -1.08280 -0.89114 1.19381 -2.98435 0.86597 3.01008 -1.32431 -1.34421 0.79990 2.74869 2.92881 -1.21027 0.73852 3.02079 0.90298 -1.13169 -1.03257 3.13280 1.09814 0.98819 -1.12963 3.11889 -0.99274 -3.11237 1.14526 -3.13583 1.02772 -0.99783 1.27621 -0.84342 -2.86897 -0.33704 2.65759 1.80255 -1.48600 -2.48930 0.50534 -2.62542 -0.58134 1.63908 1.45658 -2.78253 -0.56211 -0.55811 1.48596 -2.57680 -2.86519 1.28222 -0.72149 -0.89077 -3.02654 1.25293 1.43163 -0.70414 -2.70786 1.08289 -3.06624 -0.98716 -0.90202 1.23203 -2.97207 3.10967 -1.03947 1.03962 1.03338 -3.12738 -1.10074 -3.13296 -1.01053 1.01611 -1.09310 1.02933 3.05597 0.38088 2.52925 -1.63003 2.47559 -1.65923 0.46468 -1.71922 0.42914 2.55305 0.71307 -1.39754 2.86950 2.84791 0.73731 -1.27884 -1.42460 2.74798 0.73183 -3.03063 0.08140 1.15090 -2.02025 -0.98583 2.12620 0.00796 3.07282 -2.96707 0.09779 -0.27020 2.88894 2.72961 -0.39444 -0.18740 3.03109 1.94770 -1.11699 -2.33934 0.87915 3.13075 -1.09121 1.07265 0.01349 2.07471 -2.04462 -3.12726 -0.01019 -0.01209 3.10498 0.00600 -3.13640 -3.11221 0.02857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000031 0.006783 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118822e-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 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 22 22 23 23 24 24 9 14 17 21 21 23 25 25 7 9 11 15 8 13 26 10 16 17 12 18 12 27 28 14 29 30 31 32 19 33 34 22 35 36 37 38 20 21 39 40 41 42 43 20 44 45 46 23 24 47 48 25 49 1.5088 1.4784 1.4982 1.4264 1.2426 1.4763 1.4476 1.2403 1.5779 1.5805 1.5661 1.5539 1.567 1.5646 1.1134 1.5625 1.5282 1.5656 1.5539 1.5358 1.5432 1.1067 1.1059 1.5609 1.1043 1.1005 1.1059 1.1061 1.5474 1.1025 1.1057 1.5051 1.1117 1.1042 1.1066 1.1012 1.3558 1.4897 1.1067 1.1 1.1012 1.1037 1.1041 1.507 1.1116 1.1085 1.0987 1.5206 1.3609 1.1065 1.1066 1.4858 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 17 23 7 7 7 9 9 11 6 6 6 8 8 13 7 7 7 10 10 16 1 1 1 6 6 12 8 8 8 12 12 27 6 6 6 14 14 29 9 9 9 10 10 31 7 7 7 19 19 33 1 1 1 11 11 22 6 6 6 36 36 37 8 8 20 2 2 2 8 8 39 9 9 9 41 41 42 13 13 13 20 20 44 16 16 19 2 2 3 14 14 23 4 4 4 22 22 47 22 22 25 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 14 21 25 9 11 15 11 15 15 8 13 26 13 26 26 10 16 17 16 17 17 6 12 18 12 18 18 12 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 19 33 34 33 34 34 11 22 35 22 35 35 36 37 38 37 38 38 20 21 21 8 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 19 46 46 3 16 16 23 24 24 22 47 48 47 48 48 25 49 49 5 24 24 109.4402 108.4783 108.1886 114.6897 112.0785 110.8113 100.7668 111.396 106.4222 114.512 112.5287 106.4927 108.4886 107.6706 106.7423 110.2902 110.6328 117.1894 110.7302 109.0236 98.4051 103.4232 108.0706 104.3799 111.7471 117.4105 110.8609 111.3711 109.4004 109.4254 109.6688 110.5556 106.2842 104.0153 111.1958 112.1381 111.6173 110.1646 107.7463 113.3706 108.4966 108.9843 109.8682 109.9863 105.848 114.0063 109.7857 109.4847 108.0092 108.776 106.4995 106.4136 111.2489 106.8727 114.1295 109.6391 108.2955 110.7837 110.0554 113.0916 108.0663 106.8589 107.7901 126.469 109.3794 123.5883 105.8389 107.7204 105.1805 111.9799 115.0494 110.4746 111.8581 111.7202 108.7904 108.8253 107.5091 107.976 112.9468 110.3978 109.8308 107.9148 110.2806 105.1676 121.3703 119.1335 119.3511 122.1822 107.0033 130.8069 122.2437 128.8449 108.8935 105.5171 108.1687 108.3239 113.1987 112.5063 108.8909 110.261 126.8148 122.9082 121.6125 107.134 131.2533 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 9 9 9 21 21 21 17 17 25 25 25 23 23 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 9 9 9 11 11 11 6 6 6 13 13 13 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 16 16 16 17 17 17 7 7 10 10 17 17 7 7 7 10 10 10 16 16 16 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 12 12 12 8 8 8 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 33 33 33 34 34 34 1 1 11 11 35 35 8 8 21 21 8 8 20 20 13 13 44 44 45 45 14 14 14 24 24 24 14 14 23 23 22 22 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 24 24 24 9 9 9 14 14 14 17 17 17 21 21 23 23 23 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 6 12 18 11 22 35 8 39 40 3 16 22 47 48 5 24 8 13 26 8 13 26 8 13 26 1 12 18 1 12 18 1 12 18 14 29 30 14 29 30 14 29 30 36 37 38 36 37 38 36 37 38 10 16 17 10 16 17 10 16 17 19 33 34 19 33 34 19 33 34 12 27 28 12 27 28 12 27 28 20 21 20 21 20 21 2 39 40 2 39 40 2 39 40 10 31 32 10 31 32 10 31 32 41 42 43 41 42 43 41 42 43 9 31 32 9 31 32 9 31 32 1 22 35 1 22 35 1 22 35 20 44 45 20 44 45 20 44 45 23 24 23 24 23 24 19 46 19 46 2 3 2 3 16 46 16 46 16 46 4 47 48 4 47 48 25 49 25 49 4 5 4 -26.393 92.1978 -149.7455 2.9737 -121.9022 120.0694 25.2415 -94.698 147.4499 172.6729 -6.4255 -0.524 -121.9496 120.1689 -179.734 0.1197 -43.691 80.8127 -162.568 70.4105 -165.0858 -48.4664 -170.8681 -46.3644 70.2549 158.9934 42.9827 -86.715 38.4274 -77.5833 152.719 -74.1287 169.8606 40.163 -159.0717 80.6595 -40.0512 -36.6621 -156.9309 82.3584 79.6455 -40.6233 -161.334 -173.1651 -53.7145 66.8984 57.8689 177.3194 -62.0677 -51.0758 68.3748 -171.0124 49.6295 172.4807 -75.8644 -76.9888 45.8624 157.5173 167.841 -69.3078 42.3471 173.0292 51.7042 -64.8756 -59.2147 179.4603 62.8805 56.559 -64.766 178.6542 -56.8713 -178.2706 65.6626 -179.6656 58.9351 -57.1316 73.1282 -48.2711 -164.3379 -19.3172 152.2697 103.2778 -85.1352 -142.6285 28.9584 -150.4061 -33.2967 93.9327 83.4728 -159.4177 -32.1883 -31.9584 85.1511 -147.6195 -164.2261 73.4327 -41.3773 -51.0816 -173.4227 71.7672 81.9515 -40.3896 -155.1997 62.0467 -175.6739 -56.5668 -51.7138 70.5657 -170.3272 178.1753 -59.5452 59.5619 59.2267 -179.197 -63.067 -179.5305 -57.9542 58.1758 -62.6545 58.9218 175.0518 21.9064 144.9954 -93.332 141.8904 -95.0206 26.6521 -98.4534 24.6356 146.3083 40.9203 -79.9982 164.4807 163.2256 42.3072 -73.214 -81.564 157.5176 41.9964 -173.6092 4.6776 65.967 -115.7461 -56.4435 121.8434 0.4713 176.0634 -169.9918 5.6002 -15.5125 165.4956 156.3679 -22.624 -10.784 173.6334 111.5356 -64.0471 -134.0956 50.3217 179.367 -62.5291 61.4482 0.7772 118.8811 -117.1416 -179.1928 -0.6234 -0.7242 177.8452 0.3907 -179.775 -178.245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 320.2109999999998 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1.098704 2.731449 8.628062 9.366687 9.163584 10.177163 4.067742 4.628146 4.245569 6.758352 6.166805 6.581392 6.316126 4.380531 3.937909 8.484306 7.408737 6.257927 6.252822 4.529992 5.370595 7.201309 5.915305 7.448145 2.617183 2.575003 0.000000 4.365798 5.981004 8.255557 2.102911 4.223522 4.669631 5.483915 5.629953 5.074098 6.071816 3.114381 5.213051 6.990705 3.012429 5.411320 6.917590 4.785679 6.514595 7.990941 7.905308 7.135135 2.204977 1.106452 3.115031 3.113493 5.302812 6.462204 7.024368 3.062687 2.814171 5.931407 4.339023 7.217615 7.418013 3.343209 5.180939 5.492512 6.471774 4.464689 4.135722 6.760804 7.256331 6.863944 8.102646 9.004333 8.804832 0.000000 4.286839 7.529407 9.774729 2.105001 4.212407 5.199813 6.376260 6.782247 5.409825 7.021049 3.774670 5.884068 7.741037 2.994725 5.566444 8.189918 6.228111 6.623800 8.943182 9.089249 8.600779 2.196558 1.106575 3.097029 3.102760 6.306454 7.536480 7.849024 3.676666 3.941171 6.435220 5.152000 7.780451 8.070748 2.808490 4.987128 5.748852 6.582271 5.993434 5.560386 6.653631 7.542994 6.852340 9.069466 9.877811 10.069359 1.800435 0.000000 2.729480 6.381332 8.430484 3.397253 2.894951 4.689851 5.784324 5.574097 3.698892 4.869467 4.071605 3.427137 6.933909 2.972281 5.663640 7.023690 5.373302 4.617383 8.199488 8.107652 7.342504 2.193376 3.407357 1.088107 2.268940 6.379964 5.095728 5.588006 4.961033 3.969574 3.295610 2.796877 7.346055 6.715125 3.723720 5.324734 6.456709 6.279963 5.899332 4.438193 5.168968 5.469473 4.272823 8.811189 8.914742 9.094864 4.135018 4.102020 0.000000 0.3643409 0.1448234 0.1200290 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= 288 288 289 289 290 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 17370 LenP2D= 55200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.25D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 286 286 286 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1150.63874592305 -1150.79345218407 -0.154706261023 -1150.88817487303 -0.094722688953 -1150.17257939644 0.715595476585 -1151.07095766217 -0.898378265729 -1151.12734348372 -0.056385821553 -1151.13063158943 -0.003288105707 -1151.13105632139 -0.000424731959 -1151.13109572648 -0.000039405093 -1151.13110673466 -0.000011008177 -1151.13131386022 -0.000207125566 -1151.13132047346 -0.000006613233 -1151.13131828382 0.000002189634 -1151.13132092767 -0.000002643845 -1151.13132095441 -0.000000026742 -1151.13132095791 -0.000000003502 -1151.13132095820 -0.000000000286 -1151.13132095822 -0.000000000023 -1151.13132095817 0.000000000055 -1151.13132096 19 1.146802945323e+03 -7.460464540771e+03 2.774668235462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 1.41848274e+00 3.77449188e+00 1.06923429e+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 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 -0.008410014 0.013262132 -0.012860242 -0.010105157 -0.008809482 -0.000731278 0.057498482 -0.043492241 -0.009410465 -0.003064241 -0.003396054 0.014471733 -0.035166795 -0.043188320 -0.052619496 -0.001194355 0.001666941 0.002880787 0.001818548 0.001879750 0.002625618 0.002418408 0.000348271 0.008083615 -0.002222465 -0.000323027 -0.003351117 0.005167532 -0.005030283 -0.010517661 0.003950006 -0.005036635 0.007538010 -0.002412649 -0.006789263 -0.003726667 0.001443624 0.007570446 -0.001736879 -0.011683809 0.003475588 0.000712918 -0.002471377 0.006921390 -0.004281203 -0.017963324 -0.012400249 -0.001073438 -0.007302669 -0.001184579 0.000424777 0.004381540 0.006155889 -0.005612495 0.005506897 0.009598501 0.000860321 0.018384909 0.008829966 0.000337172 -0.029918467 0.032401078 0.004605857 0.002187493 0.008778760 0.021493516 -0.003917200 -0.002874752 0.000903408 -0.008813000 -0.011205975 -0.012903578 0.028361360 0.033704147 0.032441587 0.000081772 0.000211379 -0.002870872 -0.000173745 0.000253821 0.001423706 -0.000774854 -0.001091978 0.000827611 0.000817271 0.002416689 0.000575722 -0.001893293 -0.000495913 -0.003062186 0.000756873 0.002320042 0.001418287 0.003024144 0.001759473 0.001322007 0.002376870 -0.004635545 -0.001366574 0.003051648 -0.001253553 0.005567957 0.001216645 -0.006748743 0.005562260 -0.004613601 0.001221436 0.000282989 0.002042979 -0.002005165 0.006783756 -0.000483879 0.003046567 -0.002041326 -0.001670087 0.003924487 0.002485623 -0.002639732 0.004457897 0.002304280 0.000349835 0.001772852 0.003549580 0.002615832 0.002131124 -0.002803318 -0.001623466 -0.003411974 -0.002867530 0.000659764 -0.000895372 -0.001496810 0.000130752 -0.000453594 0.001768221 0.000797387 -0.005634153 0.001518687 0.003542939 0.004350850 0.003366557 0.003852211 0.004264189 0.003004475 0.002082457 0.003633184 -0.003807904 0.057498482 0.011759450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.15306232448 -1151.15310258280 -0.000040258316 -1151.15310245533 0.000000127465 -1151.15310276692 -0.000000311588 -1151.15310294333 -0.000000176412 -1151.15310296124 -0.000000017906 -1151.15310296219 -0.000000000955 -1151.15310296219 0.000000000000 -1151.15310296225 -0.000000000052 -1151.15310296 9 1.145589564439e+03 -7.374750336754e+03 2.732543789576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806650 -18.805913 -18.778194 -18.762533 -18.760566 -10.028795 -10.028784 -9.987331 -9.982578 -9.978399 -9.972504 -9.956562 -9.950793 -9.948933 -9.940197 -9.937853 -9.934807 -9.932749 -9.932414 -9.929141 -9.921719 -9.919146 -9.912679 -9.909241 -9.902181 -1.005427 -1.003577 -0.954956 -0.942834 -0.941984 -0.810977 -0.775096 -0.766310 -0.744502 -0.724440 -0.705106 -0.690841 -0.674415 -0.659587 -0.648281 -0.633591 -0.599951 -0.591801 -0.567995 -0.554984 -0.536472 -0.527073 -0.522306 -0.491135 -0.482826 -0.472175 -0.464566 -0.459531 -0.457359 -0.448408 -0.441178 -0.433950 -0.426058 -0.420750 -0.418868 -0.403382 -0.397057 -0.389617 -0.383204 -0.379392 -0.376841 -0.373770 -0.367917 -0.367653 -0.365267 -0.358604 -0.357551 -0.355505 -0.343564 -0.341257 -0.336497 -0.330363 -0.328542 -0.317620 -0.313362 -0.311120 -0.305562 -0.297786 -0.288162 -0.277253 -0.264554 -0.256094 -0.250106 -0.246494 -0.229557 -0.226923 -0.223921 -0.091332 -0.090497 0.004101 0.013573 0.018017 0.028913 0.036612 0.041024 0.047062 0.054782 0.063939 0.068353 0.073926 0.081264 0.090923 0.094153 0.099548 0.100356 0.106397 0.109686 0.111909 0.112525 0.118075 0.124018 0.126398 0.129399 0.132671 0.137464 0.140368 0.143391 0.148216 0.152165 0.155886 0.163198 0.165157 0.169798 0.170385 0.178518 0.184415 0.184706 0.188916 0.191571 0.196805 0.202533 0.209234 0.218022 0.221508 0.231751 0.234845 0.236415 0.239071 0.244153 0.248614 0.250202 0.255408 0.258355 0.268792 0.277086 0.285018 0.286635 0.292585 0.301030 0.304523 0.313412 0.317196 0.320557 0.328282 0.335600 0.339470 0.343804 0.355921 0.361251 0.364200 0.369032 0.374220 0.377817 0.381800 0.387063 0.390988 0.393076 0.401896 0.406483 0.409855 0.424052 0.432284 0.435230 0.437411 0.449714 0.455209 0.460293 0.463921 0.475469 0.476305 0.486477 0.490943 0.494365 0.506207 0.516422 0.518939 0.527297 0.533262 0.544715 0.559665 0.564424 0.590344 0.597988 0.612042 0.618640 0.645822 0.656527 0.664999 0.677639 0.699863 0.714446 0.718848 0.730335 0.756437 0.756863 0.776816 0.780918 0.789860 0.794875 0.806646 0.821751 0.831491 0.838496 0.856085 0.872067 0.881293 0.882724 0.889578 0.895464 0.908544 0.920214 0.930769 0.934703 0.950059 0.973337 0.982603 0.998650 1.001825 1.011495 1.029699 1.042143 1.052986 1.063748 1.065550 1.068280 1.080969 1.091807 1.095148 1.108338 1.111199 1.127892 1.142112 1.149181 1.160718 1.174461 1.178949 1.189331 1.212378 1.225485 1.237859 1.254834 1.267006 1.294679 1.318128 1.328712 1.356912 1.369758 1.404984 1.420716 1.435289 1.469105 1.533241 1.561588 1.622716 1.675066 1.722312 1.756081 1.842047 22.324152 22.368406 22.456377 22.485780 22.522325 22.540071 22.550122 22.565643 22.604388 22.609387 22.615887 22.638654 22.651037 22.657330 22.691086 22.702711 22.707916 22.718835 22.740930 22.746406 41.486526 41.507673 41.544815 41.553290 41.588968 29.115807 29.116442 29.116792 29.116940 29.117018 15.955501 15.957076 15.958253 15.957229 15.960175 15.957130 15.953592 15.957009 15.958784 15.958010 15.954386 15.952288 15.955078 15.953175 15.956955 15.956724 15.956400 15.955586 15.955318 15.954829 2.449328 2.436850 2.319057 2.715576 2.722042 1.421616 1.698599 1.560458 1.445426 1.538911 1.617998 1.533047 1.631276 1.607914 1.509570 1.408073 1.514651 1.545365 1.525488 1.336438 1.547672 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1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85925 0.94576 0.94000 1.01422 1.31127 1.06927 0.26583 0.44967 0.28822 1.13248 0.85918 0.95919 0.90010 1.00724 1.14077 1.24143 0.18851 0.34493 0.42924 1.13254 0.85913 0.97973 0.85090 1.13498 1.21479 1.02248 0.30796 0.34240 0.36025 1.13250 0.85919 0.96222 0.88928 1.18517 1.16513 1.03608 0.38807 0.36634 0.23627 1.13255 0.85912 0.98209 0.84375 1.08810 1.07287 1.21000 0.32825 0.30971 0.37443 1.17441 0.81382 0.71861 0.57368 0.85237 0.86071 0.84338 -0.01540 -0.09547 -0.04031 1.17435 0.81392 0.71306 0.68895 0.85269 0.84901 0.90027 0.02368 0.04348 0.12608 1.17433 0.81376 0.71504 0.64100 0.85723 0.86384 0.86687 -0.06030 -0.03867 -0.02974 1.17457 0.81375 0.73995 0.53634 0.68167 0.90192 0.89000 -0.02831 -0.00921 -0.00831 1.17428 0.81407 0.71900 0.67294 0.87418 0.93069 0.85585 0.11753 0.24887 0.08945 1.17429 0.81400 0.71957 0.69716 0.83356 0.92185 0.90789 0.08053 0.20528 0.25299 1.17427 0.81406 0.72095 0.66139 0.87769 0.87261 0.92002 0.10684 0.11104 0.22990 1.17426 0.81412 0.71750 0.67112 0.84781 0.89826 0.91913 0.06658 0.19166 0.21637 1.17441 0.81392 0.73619 0.61865 0.89328 0.90726 0.76042 0.03822 0.16367 0.07406 1.17422 0.81421 0.72035 0.75056 0.93090 0.87553 0.90974 0.27172 0.15839 0.24365 1.17434 0.81384 0.74766 0.41389 0.91198 0.88712 0.80956 -0.17646 -0.04691 0.22588 1.17444 0.81400 0.74096 0.69366 0.87136 0.76188 0.94449 0.12946 0.09166 0.21060 1.17421 0.81421 0.72405 0.71881 0.92278 0.89661 0.90648 0.22704 0.19119 0.21648 1.17425 0.81420 0.72231 0.65762 0.89073 0.87233 0.91724 0.12177 0.09131 0.19932 1.17445 0.81395 0.75139 0.61143 0.94813 0.90632 0.72055 0.12469 0.10356 0.20614 1.17461 0.81385 0.79942 0.26422 0.79988 0.91346 0.74037 0.09241 0.15448 0.16580 1.17448 0.81385 0.76549 0.38806 0.82551 0.82087 0.90934 0.04304 0.02488 -0.12181 1.17435 0.81416 0.74305 0.66558 0.85320 0.84088 0.91959 0.14477 0.14711 0.12095 1.17435 0.81404 0.74987 0.58695 0.83028 0.83346 0.96422 0.15851 0.14581 0.21923 1.17467 0.81395 0.80474 0.25976 0.82755 0.83236 0.77850 0.13616 0.12845 0.06118 0.51416 0.28001 0.51233 0.24810 0.51470 0.25413 0.51350 0.24441 0.52032 0.22007 0.51252 0.26267 0.51659 0.25121 0.51718 0.24659 0.51681 0.26063 0.51339 0.25580 0.51293 0.23001 0.51104 0.27290 0.51454 0.24726 0.51404 0.26220 0.51747 0.24807 0.51211 0.24104 0.51226 0.27299 0.50862 0.24964 0.50765 0.26486 0.50889 0.26125 0.51004 0.23348 0.50893 0.24634 0.50745 0.24966 0.50603 0.19514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O 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 -0.275923 -0.203085 -0.205158 -0.220247 -0.200864 0.314223 -0.185501 0.196652 0.307648 -0.496863 -0.607128 -0.488776 -0.516809 -0.180070 -0.849274 0.239092 -0.432511 -0.791860 -0.461081 -0.360620 0.081492 0.356303 -0.423634 -0.476716 0.182696 0.205826 0.239570 0.231163 0.242089 0.259605 0.224811 0.232197 0.236229 0.222561 0.230814 0.257059 0.216066 0.238196 0.223763 0.234452 0.246849 0.214748 0.241744 0.227485 0.229854 0.256475 0.244730 0.242896 0.298832 0.00000 1.51624772e+00 3.70912112e+00 1.33726504e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8539 9.4276 3.3990 10.7371 -190.7884 -172.9895 -139.9177 4.0325 -6.9366 0.6205 -22.8898 -5.0910 27.9808 4.0325 -6.9366 0.6205 193.2508 66.1983 0.5007 -15.4237 205.0245 57.5121 -0.7000 -3.9691 10.8376 -3.0689 -9379.9870 -3099.7934 -1030.7589 -355.5927 -108.3320 104.8016 5.1477 -32.3088 6.9386 -2356.0609 -1520.5325 -653.6319 -36.5085 -38.6147 -60.5142 0 -1151.153103 6.067E-9 5.652E-5 -17.0180402,-3.785017,20.8030571,2.9980413,-5.1571878,0.461356 C01 [X(C20H24O5)] 1.5162477 3.7091211 1.337265 @ 0.000064726 -0.000005187 0.000162984 0.000083192 0.000113043 -0.000053156 0.000058367 -0.000078404 0.000017368 0.000088722 -0.000013700 -0.000091164 0.000003858 -0.000124816 -0.000027398 0.000039953 -0.000080755 -0.000102502 0.000028336 -0.000047613 -0.000027611 0.000080388 0.000012337 0.000122099 0.000077647 0.000048564 -0.000014434 -0.000028641 -0.000104673 -0.000038291 -0.000002149 0.000032914 0.000092321 -0.000133465 0.000036058 -0.000099942 0.000071480 -0.000054406 0.000053297 -0.000125224 -0.000077640 -0.000027097 -0.000071847 0.000107464 0.000008132 -0.000036850 -0.000018672 -0.000004243 -0.000037463 -0.000089055 0.000021607 0.000009795 0.000004565 -0.000102777 -0.000009395 -0.000005161 -0.000057962 -0.000008170 -0.000019287 0.000022305 -0.000100562 0.000100541 0.000006285 -0.000000234 0.000043156 0.000095938 0.000069262 0.000004238 -0.000006789 -0.000049026 -0.000115749 -0.000012238 -0.000097163 0.000271077 -0.000015948 -0.000010235 0.000013173 0.000014044 0.000029187 0.000013256 -0.000010963 -0.000024849 0.000002009 0.000059092 -0.000030128 -0.000012768 -0.000036494 0.000020224 0.000020008 -0.000044131 -0.000033525 -0.000044024 0.000032399 0.000054982 0.000042720 -0.000050637 0.000008849 -0.000028969 -0.000000645 0.000033979 -0.000029810 0.000042101 -0.000001641 0.000053061 -0.000004826 0.000067710 0.000006756 0.000019052 -0.000020581 0.000016843 -0.000045278 -0.000018666 -0.000042017 -0.000008178 -0.000019673 0.000035351 -0.000004293 0.000005620 0.000008677 0.000030193 -0.000003005 -0.000022462 0.000031882 -0.000042337 0.000020972 -0.000029023 0.000032930 0.000015747 0.000031414 0.000021976 0.000007660 -0.000002160 -0.000014407 0.000009781 -0.000014692 -0.000019910 -0.000000600 0.000006075 -0.000006859 0.000004819 0.000014145 -0.000002035 0.000023566 0.000000929 -0.000003143 -0.000052588 0.000049207 320.2109999999998 AuxInfo=1/0/N:15,18,19,20,13,12,10,24,11,23,17,22,16,14,7,25,21,6,9,8,5,3,4,2,1/CRV:4.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:49OOO1OO1CCCCCCCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s6;s9s10;s7;s1s11;s6;s8;s2s8;s9;s13;s16s19;s2s3s16;s14;s4s22;s22;s4s5s24;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000179100 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:15,18,19,20,13,12,10,24,11,23,17,22,16,14,7,25,21,6,9,8,5,3,4,2,1/CRV:4.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:49OOO1OO1CCCCCCCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s6;s9s10;s7;s1s11;s6;s8;s2s8;s9;s13;s16s19;s2s3s16;s14;s4s22;s22;s4s5s24;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22755.inp" -scrdir="/scratch/" chk=000179100-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 000179100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000081 0.027759 0.008726 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.692443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.4639219627 298 696 298 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:15,18,19,20,13,12,10,24,11,23,17,22,16,14,7,25,21,6,9,8,5,3,4,2,1/CRV:4.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:49OOO1OO1CCCCCCCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s6;s9s10;s7;s1s11;s6;s8;s2s8;s9;s13;s16s19;s2s3s16;s14;s4s22;s22;s4s5s24;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.054187 0.000000 7.836167 2.338058 0.000000 4.815774 7.082782 9.413716 0.000000 5.378263 7.581984 9.809313 2.348665 0.000000 2.425149 4.804893 6.294209 5.970992 7.008533 0.000000 3.852840 3.840955 4.958539 6.954213 7.954016 1.577893 0.000000 4.306436 2.444596 3.671199 6.884005 7.563464 2.645174 1.567015 0.000000 1.508773 5.129233 6.635160 5.843081 6.369743 1.580457 2.659121 3.078256 0.000000 3.861769 3.153559 4.272643 6.898607 7.120874 3.019988 2.568128 1.562550 2.588158 0.000000 2.434363 4.790829 6.691785 4.570961 5.920205 1.566112 2.607710 3.268830 2.423909 3.774477 0.000000 2.478977 4.119531 5.668904 5.773971 5.919877 2.594640 3.006117 2.565273 1.553866 1.543245 3.080845 0.000000 4.753843 4.816160 5.284776 8.422450 9.321783 2.613326 1.564589 2.541346 3.396977 3.186949 3.987362 3.873775 0.000000 1.478357 5.890014 7.882642 3.828226 4.988207 2.464396 3.873726 4.415893 2.438578 4.429686 1.560922 3.232314 5.073697 0.000000 3.053468 6.226901 7.534644 6.777866 8.005264 1.553925 2.578124 3.995162 2.589289 4.405467 2.498683 3.962650 2.958240 3.063436 0.000000 5.799166 2.344420 2.486462 8.248649 8.899160 3.974476 2.545326 1.528216 4.484008 2.543127 4.676976 3.914463 2.839062 5.919743 5.105278 0.000000 4.732355 1.498155 3.557856 6.050604 6.810561 3.413254 2.673726 1.565636 3.891877 2.547080 3.295460 3.156889 3.959845 4.458544 4.847172 2.342249 0.000000 2.405410 6.250914 7.402106 7.145767 7.465565 2.662958 3.517442 4.044519 1.535793 3.295015 3.822448 2.544164 3.593698 3.662583 3.014066 5.199625 5.163077 0.000000 6.211191 4.767990 4.583957 9.528250 10.437937 4.005597 2.610018 3.049262 4.821891 3.923219 5.188370 4.995953 1.547369 6.435958 4.383512 2.497356 4.319423 5.034101 0.000000 6.549529 3.608014 3.084245 9.364548 10.125241 4.486040 2.941458 2.576206 5.150990 3.520265 5.423339 4.870914 2.546347 6.720136 5.280180 1.355824 3.583362 5.599217 1.507046 0.000000 6.634424 1.426359 1.242589 8.339402 8.838522 5.078143 3.795098 2.462796 5.459652 3.224265 5.452671 4.560300 4.319119 6.648789 6.359062 1.489668 2.373507 6.321611 3.889556 2.508403 0.000000 2.462423 6.056130 8.250580 2.385918 3.546932 3.760994 4.961089 5.134127 3.532968 5.051854 2.573415 3.787680 6.305083 1.505061 4.547884 6.625959 4.765994 4.805678 7.564800 7.614916 7.064406 0.000000 3.899886 6.577724 8.861216 1.476262 3.548481 4.770217 5.825614 6.013458 4.889310 6.205001 3.304502 5.112259 7.268070 2.649415 5.436184 7.412272 5.343706 6.222253 8.413649 8.409113 7.710576 1.520586 0.000000 2.913527 6.298596 8.485234 2.360139 2.485186 4.621429 5.734295 5.614484 3.973930 5.202110 3.666783 3.841644 7.028669 2.585895 5.557350 7.082277 5.205802 5.107870 8.268701 8.178014 7.366171 1.360948 2.346183 0.000000 4.374943 6.931970 9.205066 1.447593 1.240327 5.909400 6.917855 6.682730 5.408714 6.376202 4.749066 5.140368 8.306920 3.812289 6.849137 8.077141 5.984704 6.588687 9.460054 9.247154 8.153202 2.336685 2.368334 1.485754 0.000000 4.522138 3.942301 5.069052 7.017694 8.286096 2.174169 1.113434 2.180481 3.556808 3.507198 2.711986 3.936612 2.165951 4.195289 2.860981 2.840668 2.783425 4.509988 2.792548 3.108469 3.947400 5.221113 5.818421 6.152415 7.201585 0.000000 4.643562 2.789025 3.815662 7.114429 7.084081 4.046138 3.526368 2.194322 3.536223 1.106665 4.576907 2.180820 4.146887 5.170874 5.483627 2.774707 2.679472 4.227976 4.624876 3.897035 2.937125 5.533602 6.620677 5.475128 6.494471 4.340358 0.000000 4.291182 3.965733 4.572985 7.855185 8.026372 3.380571 2.846758 2.194093 2.870862 1.105918 4.469040 2.191612 2.883420 5.075467 4.509809 2.760413 3.494039 3.042731 3.571056 3.363730 3.671111 5.870642 7.105404 6.027754 7.288027 3.882307 1.770345 0.000000 3.323656 5.332636 7.173195 4.836174 6.520409 2.218743 3.042235 3.930607 3.394518 4.704129 1.104313 4.159343 4.336061 2.219473 2.595131 5.171516 3.858702 4.658046 5.426378 5.771739 5.961040 3.139982 3.436080 4.400813 5.306544 2.751409 5.515363 5.353246 0.000000 3.011485 3.903161 5.976687 4.271388 5.524273 2.227700 2.742300 2.873656 2.865179 3.461148 1.100461 2.940205 4.280131 2.198126 3.463609 4.248840 2.445028 4.379225 5.275023 5.198626 4.758788 2.627748 3.210972 3.518482 4.428488 2.793824 4.054097 4.353755 1.780827 0.000000 2.815871 4.876035 6.276470 6.152740 5.897126 3.537673 4.019702 3.523935 2.174345 2.182797 4.039513 1.105879 4.669103 3.860724 4.743162 4.719519 4.112819 2.622419 5.776542 5.640740 5.274196 4.256584 5.672732 3.992911 5.285535 5.003273 2.503758 2.523124 5.134441 3.940537 0.000000 2.563655 3.847441 5.744503 4.808008 4.982163 2.921377 3.405980 2.833949 2.180863 2.184471 2.812006 1.106090 4.577880 2.896001 4.372052 4.237998 2.834524 3.454446 5.630468 5.358642 4.619839 3.058357 4.268875 3.034643 4.199830 4.115983 2.507094 3.103518 3.885811 2.384961 1.764789 0.000000 4.912982 5.791513 6.311681 8.718027 9.772349 2.791045 2.197994 3.506544 3.733885 4.140540 4.168719 4.563837 1.102476 5.176494 2.513396 3.880082 4.813460 3.759028 2.159780 3.455573 5.350825 6.541730 7.457194 7.390260 8.693729 2.524060 5.159860 3.825835 4.323217 4.693795 5.337987 5.255285 0.000000 4.583740 5.105153 5.497561 8.629418 9.274891 2.891687 2.196462 2.790916 3.131960 2.854121 4.387773 3.521597 1.105656 5.216043 3.309013 3.152667 4.337025 2.955625 2.172134 2.966419 4.579382 6.427189 7.562414 6.979679 8.331717 3.086514 3.807895 2.225582 4.937673 4.685050 4.101870 4.422785 1.769269 0.000000 2.091746 6.867697 8.812984 4.178750 5.550055 2.990629 4.482800 5.283154 3.158690 5.386094 2.199713 4.218883 5.540343 1.111685 3.022431 6.743950 5.399389 4.105655 6.945152 7.412318 7.571415 2.133429 2.893310 3.278640 4.360796 4.684891 6.200950 5.927327 2.389757 3.052427 4.797356 3.990033 5.424528 5.738629 0.000000 2.723383 6.967927 8.451835 6.365804 7.617983 2.202628 3.542105 4.832116 2.824397 5.069742 2.660558 4.312923 4.027337 2.671284 1.104176 6.067501 5.528358 3.193195 5.480431 6.340795 7.247088 4.150541 5.023154 5.182044 6.454516 3.811864 6.114004 5.235481 2.713721 3.743216 4.968422 4.612378 3.571959 4.252402 2.294708 0.000000 3.984774 6.366978 7.608370 7.106973 8.575803 2.195120 2.767921 4.289154 3.549898 5.028948 2.798638 4.777538 3.138057 3.660460 1.106576 5.225423 5.006026 4.084526 4.316919 5.271026 6.464590 5.061589 5.690926 6.205288 7.378420 2.612299 6.076515 5.183955 2.466206 3.694791 5.662224 5.073548 2.538186 3.790892 3.512747 1.789288 0.000000 3.584134 6.701373 7.740094 7.745148 8.806626 2.229270 2.917787 4.319383 2.891523 4.563667 3.490978 4.267497 2.705631 3.950065 1.101217 5.257954 5.434396 2.750728 4.136065 5.227392 6.629277 5.443199 6.447485 6.328619 7.695394 3.375435 5.670163 4.395885 3.680880 4.381146 4.908904 4.903537 2.060629 2.845074 3.916823 1.771205 1.783764 0.000000 5.115841 2.116223 4.000959 6.025498 7.131871 3.557841 2.805787 2.229991 4.404998 3.502787 3.199238 3.982901 4.156967 4.553544 4.804114 2.816121 1.106650 5.734623 4.432879 3.823976 2.899244 4.885540 5.199550 5.546135 6.221789 2.466919 3.765843 4.372449 3.444341 2.377819 5.014124 3.601981 4.852315 4.773425 5.357845 5.486735 4.726320 5.505892 0.000000 4.265799 2.077867 4.334594 5.131952 5.735348 3.535183 3.267207 2.262643 3.701387 2.671837 3.112377 2.798976 4.653633 3.963873 5.043510 3.302598 1.099994 5.081849 5.239834 4.583094 3.223072 3.986129 4.587618 4.255794 4.960841 3.504073 2.681301 3.757657 3.827390 2.120782 3.658214 2.135098 5.456190 4.889293 4.991107 5.535375 5.340554 5.713176 1.812808 0.000000 2.676708 7.080210 8.230450 7.468331 7.978889 2.895327 3.919238 4.773011 2.197843 4.263815 4.042938 3.516353 3.853906 3.796263 2.646923 5.905829 5.892988 1.101171 5.349772 6.151918 7.129253 5.091703 6.429353 5.558702 7.034553 4.772335 5.255931 3.993461 4.685699 4.815291 3.669622 4.315708 3.694659 3.350378 3.936314 2.628594 3.716579 2.206688 6.313030 5.857974 0.000000 3.399010 6.057611 6.875704 8.002738 8.287938 3.033331 3.387857 3.807385 2.198033 3.025189 4.408914 2.808607 3.067981 4.550406 3.423389 4.697611 5.143518 1.103684 4.352982 4.932295 5.888922 5.692666 7.078186 5.982293 7.441061 4.446787 3.943094 2.428957 5.213911 4.852416 2.889600 3.867250 3.356654 2.187453 5.051004 3.879430 4.376920 2.933398 5.774756 5.245191 1.793053 0.000000 2.584662 6.761950 7.955323 7.173508 7.166877 3.579290 4.476905 4.762185 2.161002 3.727591 4.503394 2.764034 4.618709 4.030682 4.006280 5.931466 5.758504 1.104056 5.997840 6.435718 6.914784 4.934640 6.429640 4.959620 6.423068 5.490467 4.469051 3.495222 5.419610 4.970284 2.393518 3.610228 4.845952 3.885673 4.502097 3.995416 5.099935 3.788359 6.435702 5.511182 1.778498 1.785828 0.000000 6.750979 5.224255 5.053519 9.805339 10.928538 4.395496 3.036933 3.697405 5.475280 4.809916 5.419927 5.785159 2.197534 6.775109 4.559312 3.144018 4.734531 5.788663 1.111645 2.130163 4.405872 7.923634 8.616486 8.761279 9.894533 2.806388 5.521421 4.591222 5.433320 5.545633 6.654098 6.309092 2.397450 3.073172 7.175610 5.657085 4.217718 4.398647 4.585894 5.711027 5.966070 5.216932 6.814491 0.000000 6.858719 5.632600 5.135301 10.475936 11.282641 4.795063 3.543355 3.936015 5.425487 4.523339 6.110365 5.621447 2.187876 7.249248 5.017655 3.292574 5.296343 5.342035 1.108468 2.158228 4.613468 8.430479 9.366425 9.078768 10.329014 3.847275 5.182202 3.923467 6.387163 6.260761 6.260727 6.383300 2.584953 2.399127 7.724916 6.087598 5.024858 4.545094 5.500446 6.181297 5.611220 4.502062 6.254951 1.763310 0.000000 7.633594 4.038101 2.847941 10.281310 11.015972 5.576232 4.019566 3.552395 6.232325 4.435370 6.457576 5.862353 3.560393 7.784216 6.336227 2.120347 4.342256 6.642449 2.258661 1.098704 2.731450 8.628062 9.366688 9.163584 10.177163 4.067742 4.628146 4.245569 6.758352 6.166806 6.581392 6.316127 4.380530 3.937909 8.484306 7.408736 6.257926 6.252822 4.529991 5.370595 7.201309 5.915305 7.448145 2.617182 2.575002 0.000000 4.365799 5.981004 8.255556 2.102910 4.223521 4.669631 5.483916 5.629953 5.074099 6.071816 3.114381 5.213051 6.990705 3.012429 5.411320 6.917590 4.785679 6.514596 7.990941 7.905309 7.135136 2.204977 1.106451 3.115031 3.113492 5.302812 6.462203 7.024368 3.062688 2.814171 5.931406 4.339024 7.217615 7.418013 3.343210 5.180939 5.492513 6.471774 4.464689 4.135722 6.760804 7.256332 6.863944 8.102646 9.004333 8.804833 0.000000 4.286839 7.529406 9.774729 2.105001 4.212407 5.199813 6.376260 6.782247 5.409825 7.021049 3.774670 5.884068 7.741036 2.994724 5.566444 8.189917 6.228111 6.623800 8.943182 9.089248 8.600779 2.196558 1.106574 3.097029 3.102760 6.306453 7.536479 7.849024 3.676666 3.941170 6.435219 5.151999 7.780451 8.070748 2.808490 4.987128 5.748852 6.582271 5.993434 5.560386 6.653631 7.542994 6.852339 9.069465 9.877811 10.069359 1.800435 0.000000 2.729480 6.381332 8.430483 3.397253 2.894952 4.689851 5.784324 5.574097 3.698892 4.869467 4.071604 3.427137 6.933908 2.972281 5.663640 7.023690 5.373302 4.617382 8.199487 8.107652 7.342504 2.193377 3.407358 1.088107 2.268941 6.379963 5.095728 5.588005 4.961033 3.969574 3.295609 2.796877 7.346055 6.715124 3.723720 5.324734 6.456709 6.279963 5.899332 4.438193 5.168968 5.469473 4.272822 8.811189 8.914742 9.094864 4.135018 4.102020 0.000000 C20H24O5 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 0 320.2109999999998 AuxInfo=1/0/N:15,18,19,20,13,12,10,24,11,23,17,22,16,14,7,25,21,6,9,8,5,3,4,2,1/CRV:4.3,8.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:49OOO1OO1CCCCCCCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s6;s9s10;s7;s1s11;s6;s8;s2s8;s9;s13;s16s19;s2s3s16;s14;s4s22;s22;s4s5s24;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643409 0.1448234 0.1200290 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= 19701 NPrTT= 100278 LenC2= 17370 LenP2D= 55200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.25D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1150.66967126814 -1150.80677637967 -0.137105111536 -1150.84893330654 -0.042156926868 -1150.31152183543 0.537411471107 -1151.11908935498 -0.807567519548 -1151.14743986411 -0.028350509126 -1151.15215393381 -0.004714069707 -1151.15295262986 -0.000798696045 -1151.15299496398 -0.000042334125 -1151.15300879585 -0.000013831866 -1151.15306684344 -0.000058047595 -1151.15307307018 -0.000006226735 -1151.15306998993 0.000003080245 -1151.15307392300 -0.000003933068 -1151.15307400535 -0.000000082344 -1151.15307400852 -0.000000003176 -1151.15307400912 -0.000000000599 -1151.15307400919 -0.000000000068 -1151.15307400909 0.000000000101 -1151.15307401 19 1.145589732176e+03 -7.374750450282e+03 2.732543722134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523304 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= 790000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.21D+02 6.97D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.35D+02 2.95D+00. 147 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.54D-01 9.00D-02. 147 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.63D-04 1.23D-03. 91 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 5.52D-08 1.82D-05. 13 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.22D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.01D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 695 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.152 -18.596 213.519 -9.166 14.769 183.387 417.960 -55.799 387.534 -33.066 54.042 367.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10627.500S Sun Oct 8 08:41:32 2017 -18.80665 -18.80591 -18.77820 -18.76253 -18.76057 -10.02880 -10.02878 -9.98734 -9.98258 -9.97839 -9.97251 -9.95657 -9.95079 -9.94893 -9.94020 -9.93785 -9.93481 -9.93276 -9.93242 -9.92914 -9.92172 -9.91914 -9.91267 -9.90923 -9.90218 -1.00543 -1.00358 -0.95496 -0.94283 -0.94198 -0.81098 -0.77510 -0.76631 -0.74450 -0.72444 -0.70511 -0.69084 -0.67442 -0.65959 -0.64828 -0.63359 -0.59995 -0.59180 -0.56800 -0.55499 -0.53648 -0.52708 -0.52231 -0.49113 -0.48283 -0.47218 -0.46457 -0.45953 -0.45736 -0.44841 -0.44118 -0.43395 -0.42606 -0.42075 -0.41887 -0.40338 -0.39706 -0.38961 -0.38321 -0.37939 -0.37684 -0.37377 -0.36792 -0.36765 -0.36527 -0.35860 -0.35755 -0.35550 -0.34356 -0.34126 -0.33650 -0.33036 -0.32854 -0.31762 -0.31336 -0.31112 -0.30556 -0.29779 -0.28816 -0.27725 -0.26456 -0.25610 -0.25011 -0.24649 -0.22956 -0.22692 -0.22392 -0.09133 -0.09050 0.00410 0.01357 0.01801 0.02891 0.03660 0.04102 0.04706 0.05478 0.06396 0.06835 0.07393 0.08126 0.09092 0.09415 0.09955 0.10036 0.10640 0.10969 0.11191 0.11253 0.11808 0.12402 0.12640 0.12940 0.13267 0.13746 0.14037 0.14339 0.14822 0.15217 0.15589 0.16320 0.16516 0.16980 0.17038 0.17852 0.18442 0.18470 0.18892 0.19157 0.19681 0.20254 0.20924 0.21803 0.22150 0.23176 0.23484 0.23642 0.23907 0.24415 0.24862 0.25022 0.25540 0.25835 0.26880 0.27709 0.28502 0.28663 0.29259 0.30103 0.30452 0.31341 0.31719 0.32056 0.32828 0.33560 0.33947 0.34380 0.35592 0.36125 0.36420 0.36903 0.37422 0.37781 0.38180 0.38706 0.39099 0.39308 0.40190 0.40649 0.40986 0.42405 0.43227 0.43523 0.43741 0.44971 0.45522 0.46029 0.46392 0.47547 0.47631 0.48648 0.49093 0.49437 0.50620 0.51642 0.51894 0.52729 0.53328 0.54471 0.55967 0.56444 0.59033 0.59801 0.61205 0.61865 0.64582 0.65653 0.66500 0.67764 0.69986 0.71444 0.71883 0.73038 0.75644 0.75686 0.77683 0.78091 0.78987 0.79489 0.80664 0.82175 0.83149 0.83849 0.85607 0.87207 0.88129 0.88273 0.88958 0.89547 0.90854 0.92022 0.93077 0.93472 0.95006 0.97334 0.98260 0.99865 1.00183 1.01150 1.02969 1.04214 1.05298 1.06375 1.06556 1.06828 1.08096 1.09180 1.09515 1.10835 1.11120 1.12788 1.14211 1.14918 1.16072 1.17445 1.17894 1.18933 1.21237 1.22550 1.23785 1.25483 1.26701 1.29468 1.31812 1.32870 1.35691 1.36975 1.40498 1.42071 1.43529 1.46910 1.53324 1.56157 1.62271 1.67506 1.72232 1.75608 1.84205 22.32415 22.36841 22.45638 22.48578 22.52233 22.54007 22.55012 22.56564 22.60439 22.60939 22.61589 22.63865 22.65104 22.65733 22.69109 22.70272 22.70792 22.71884 22.74093 22.74641 41.48653 41.50767 41.54482 41.55329 41.58896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O 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 -0.275923 -0.203078 -0.205156 -0.220275 -0.200861 0.314731 -0.186027 0.196830 0.307476 -0.496904 -0.607342 -0.488531 -0.516790 -0.180084 -0.849249 0.239144 -0.432577 -0.791830 -0.461048 -0.360683 0.081524 0.356261 -0.423600 -0.476701 0.182697 0.205882 0.239561 0.231165 0.242093 0.259648 0.224786 0.232136 0.236225 0.222578 0.230841 0.257033 0.216033 0.238177 0.223781 0.234465 0.246829 0.214746 0.241742 0.227487 0.229855 0.256478 0.244731 0.242899 0.298824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O C C C C C C C C C C C C C C C C C C C C -0.275923 -0.203078 -0.205156 -0.220275 -0.200861 0.314731 0.019855 0.196830 0.307476 -0.026178 -0.105601 -0.031609 -0.057987 0.050757 -0.138005 0.239144 0.025669 -0.088513 -0.003706 -0.104205 0.081524 0.356261 0.064030 -0.177877 0.182697 0.00000 1.61161668e+00 -3.64763534e+00 -1.39370577e+00 2.58152168e+02 -1.85960858e+01 2.13518850e+02 -9.16600728e+00 1.47689656e+01 1.83386762e+02 -0.0001 0.0005 0.0007 4.5923 9.4043 16.0026 29.3228 35.3007 52.6457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0174 35.2763 52.5873 73.6015 109.5864 114.4740 148.9002 153.5899 170.6356 179.5663 195.0422 206.2473 215.8811 238.5723 245.2419 248.6626 274.0943 285.5746 298.9950 304.1042 338.5417 354.0378 368.6169 377.0971 414.2979 421.9217 429.0242 463.2964 470.2982 490.5290 505.5449 527.8712 543.1997 588.1614 605.9274 626.8447 637.9090 652.9154 659.0184 671.2226 679.6655 702.7144 719.4381 736.1540 792.1729 798.2280 809.4497 839.3400 852.6207 866.6319 883.8973 887.0743 893.6580 913.2241 923.3819 928.2359 935.4015 943.9183 948.7802 954.9355 973.1426 977.3317 981.9732 985.6108 1007.1615 1012.8858 1035.0748 1047.2628 1057.3001 1084.1944 1088.6029 1099.2636 1112.5009 1121.9773 1133.6733 1139.0888 1150.5434 1157.4658 1167.0961 1180.6554 1181.8080 1189.6242 1205.8883 1231.9217 1234.5888 1241.0156 1251.6397 1257.6229 1275.3936 1288.1322 1302.3233 1308.5426 1310.5407 1313.5969 1328.4711 1334.4571 1342.8738 1346.3953 1350.3534 1354.5804 1389.8107 1400.2289 1447.2618 1447.4524 1458.6235 1460.9042 1465.4596 1472.7499 1475.4549 1476.6208 1487.6278 1495.1254 1512.3806 1645.2466 1695.3557 1698.7698 1709.6725 2938.8135 2940.4702 2954.1538 2985.5689 2993.0516 2995.2378 2999.2961 3000.5346 3002.1814 3003.5479 3018.0837 3026.4764 3044.8402 3044.9878 3056.4218 3072.3104 3074.9990 3091.9695 3098.6647 3101.4387 3102.3428 3113.5050 3118.6604 3235.4335 9.3415 4.8648 4.7715 4.6852 4.3116 6.3570 2.7987 4.7555 2.0608 1.9750 4.6393 2.8998 3.3463 2.2292 2.5382 2.0585 3.4825 2.4266 3.7387 3.4995 3.2207 2.1554 2.1984 1.9416 2.7611 2.8830 3.2429 4.5839 3.6638 3.1738 3.6680 3.3102 4.0651 5.6594 3.3264 3.4538 3.2095 4.5224 5.2267 4.5045 5.2395 5.3862 4.5512 3.2340 2.8594 4.0021 2.0840 2.3780 2.7174 3.0270 1.9231 1.7311 1.8959 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