Gaussian 09 GINC-KIMIK2034 CBGUSER 000182493 EM64L-G09RevD.01 17-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:16,17,20,12,11,23,10,25,13,24,15,22,9,14,18,7,21,19,6,8,4,3,5,1,2/CRV:3.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:47OOO1O1OCCCCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s7;s6;s8;s1s8;s6;s12;s2s13;s2s3s9;s14s17;s1s4s14;s18;s22;s5s22;s5s23;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17961.inp" -scrdir="/scratch/" chk=000182493.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 000182493 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 20 22 22 23 23 24 25 15 21 18 19 19 21 24 25 7 9 13 16 8 12 26 10 14 15 11 19 27 11 28 29 30 31 17 32 33 18 34 35 20 21 36 37 38 39 40 20 41 42 22 43 44 23 24 25 45 46 47 1.4634 1.4011 1.458 1.3871 1.2041 1.1999 1.3951 1.4022 1.57 1.5551 1.5518 1.5351 1.5518 1.5476 1.1181 1.5456 1.5219 1.5603 1.5305 1.5092 1.1274 1.5358 1.1084 1.1087 1.1094 1.1082 1.5374 1.1088 1.1082 1.537 1.1078 1.1074 1.3342 1.4842 1.102 1.0999 1.0963 1.0958 1.1 1.494 1.1114 1.1137 1.4966 1.1214 1.0938 1.4478 1.3743 1.3672 1.0778 1.0657 1.0669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 24 7 7 7 9 9 13 6 6 6 8 8 12 7 7 7 10 10 14 6 6 6 11 11 19 8 8 8 11 11 28 9 9 9 10 10 30 7 7 7 17 17 32 6 6 6 18 18 34 8 8 20 1 1 1 8 8 36 6 6 6 38 38 39 12 12 12 20 20 41 2 2 2 13 13 22 2 2 3 14 14 17 1 1 4 18 18 23 22 22 25 5 5 22 5 5 23 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 21 19 25 9 13 16 13 16 16 8 12 26 12 26 26 10 14 15 14 15 15 11 19 27 19 27 27 11 28 29 28 29 29 10 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 20 21 21 8 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 13 22 43 22 43 43 3 9 9 17 44 44 4 14 14 23 24 24 25 45 45 22 46 46 23 47 47 110.1616 124.1925 106.0108 110.4927 109.5999 112.3901 105.0769 109.7272 109.2905 112.7989 112.9759 108.259 108.072 107.6127 106.8257 111.644 110.0368 114.1975 109.8301 110.5337 99.9804 111.638 109.9508 109.4491 113.2761 107.7657 104.4402 113.6825 109.0179 109.3017 109.4559 110.1003 104.9078 111.0718 109.8035 110.0057 110.4412 110.3609 104.9895 113.9349 109.2438 109.6884 109.0488 108.3438 106.2986 113.56 109.4367 109.7046 109.471 109.0904 105.2444 125.4587 108.0124 126.0425 106.5562 104.4676 106.1029 114.4699 113.6926 110.6659 111.9716 111.9733 112.2968 108.1802 106.2245 105.8107 114.2639 109.2483 109.7933 110.0355 107.9427 105.1571 115.4505 105.6594 100.7945 113.6752 110.6208 109.7715 114.8736 116.1087 128.7777 121.4925 122.0036 116.4366 118.8671 107.8522 133.2705 124.7955 128.5215 106.6419 106.6953 124.0334 129.2696 110.277 113.2124 136.5082 110.3746 113.0466 136.5786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 15 15 19 19 19 18 18 25 25 24 24 9 9 9 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 13 13 13 6 6 6 12 12 12 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 14 14 14 15 15 15 7 7 10 10 15 15 7 7 7 10 10 10 14 14 14 6 6 6 19 19 19 27 27 27 6 6 11 11 27 27 8 8 8 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 21 21 8 8 20 20 12 12 41 41 42 42 2 2 13 13 43 43 18 18 24 24 18 18 23 23 22 22 45 45 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 15 15 15 21 21 18 18 18 19 19 24 24 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 36 37 4 14 13 22 43 3 9 22 46 23 47 8 12 26 8 12 26 8 12 26 11 19 27 11 19 27 11 19 27 18 34 35 18 34 35 18 34 35 38 39 40 38 39 40 38 39 40 10 14 15 10 14 15 10 14 15 17 32 33 17 32 33 17 32 33 11 28 29 11 28 29 11 28 29 20 21 20 21 20 21 1 36 37 1 36 37 1 36 37 10 30 31 10 30 31 10 30 31 2 3 2 3 2 3 9 30 31 9 30 31 9 30 31 20 41 42 20 41 42 20 41 42 2 22 43 2 22 43 2 22 43 17 44 17 44 1 4 1 4 14 44 14 44 14 44 23 24 23 24 23 24 25 45 25 45 5 46 5 46 5 47 5 47 -16.7322 -138.2649 104.7443 -179.1307 -0.1411 11.3862 -115.145 130.5821 164.4371 -20.6903 -0.1197 179.419 -0.0232 -179.8988 5.8435 -117.0931 124.8107 -109.4876 127.5757 9.4795 128.7792 5.8425 -112.2537 51.1719 177.7745 -68.0505 169.3076 -64.0899 50.0852 -73.301 53.3015 167.4765 174.6064 -62.7445 52.2512 55.8692 178.5183 -66.486 -61.8189 60.8302 175.8259 -63.8262 57.8812 176.7627 59.5385 -178.7541 -59.8725 174.2645 -64.0281 54.8535 -54.1 -176.3217 72.2012 71.5307 -50.691 -162.1681 -173.4421 64.3362 -47.1409 -176.475 61.3055 -54.8381 57.9988 -64.2207 179.6357 -57.5447 -179.7642 64.0922 45.3692 -77.0349 168.8206 167.7095 45.3055 -68.8391 -82.9121 154.6839 40.5393 26.0374 -146.3407 -97.2517 90.3702 146.513 -25.8651 142.9132 -102.1481 26.3975 -90.2088 24.7299 153.2755 25.4954 140.4341 -91.0203 -60.7558 176.7955 61.73 174.4765 52.0278 -63.0378 59.4596 -62.9891 -178.0547 48.0116 -137.9583 173.6869 -12.283 -69.3276 104.7025 10.6929 132.7714 -111.587 132.855 -105.0665 10.5751 -112.3221 9.7565 125.398 -35.7899 -159.5315 85.6335 86.5367 -37.2049 -152.0399 -158.1682 78.0902 -36.7448 -30.4105 91.9378 -144.0322 -153.0407 -30.6924 93.3376 92.2838 -145.3678 -21.3378 -2.9596 -179.8712 168.0659 -8.8457 17.5419 -163.6735 -154.7798 24.0049 7.216 -175.7087 130.5336 -52.3911 -115.2223 61.853 -7.458 175.1944 -135.0634 47.589 100.4479 -76.8997 -178.0503 1.5059 -0.2159 179.3403 177.9345 -1.4495 0.2077 -179.1764 0.1473 179.9808 -179.3777 0.4558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16664 LenP2D= 53312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00203 0.00259 0.00378 0.00403 0.00594 0.00650 0.00898 0.01211 0.01256 0.01436 0.01471 0.01730 0.01916 0.02007 0.02033 0.02239 0.02282 0.02375 0.02726 0.02962 0.03316 0.03500 0.03639 0.03778 0.03898 0.04016 0.04128 0.04297 0.04433 0.04685 0.04721 0.04797 0.04842 0.04869 0.05050 0.05084 0.05262 0.05343 0.05430 0.05492 0.05569 0.05802 0.05926 0.06247 0.06531 0.07532 0.07977 0.08126 0.08395 0.08513 0.08582 0.08823 0.09096 0.09225 0.09636 0.09881 0.10172 0.10569 0.11470 0.11974 0.12463 0.13399 0.14474 0.15134 0.15818 0.15955 0.15979 0.16032 0.16085 0.16183 0.16500 0.17978 0.18472 0.19148 0.20644 0.21406 0.21724 0.22486 0.22756 0.23107 0.23859 0.24016 0.24869 0.25194 0.25743 0.26144 0.26549 0.26883 0.27098 0.27343 0.28407 0.28617 0.28905 0.29371 0.29431 0.30495 0.30928 0.31120 0.31677 0.31772 0.32090 0.32226 0.32422 0.32543 0.32658 0.32679 0.32741 0.32794 0.32859 0.32943 0.33010 0.33119 0.33406 0.33677 0.33721 0.33899 0.34169 0.34371 0.34393 0.34979 0.35894 0.37021 0.37616 0.37684 0.38732 0.41126 0.42485 0.43644 0.44314 0.48144 0.51231 0.55934 0.92924 1.01808 RFO step: Lambda=-2.05377130D-07. 1 2 0.00069177 0.00000047 0.00000039 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.82824 2.70107 2.86200 2.67364 2.35077 2.34813 2.65298 2.66403 3.00874 2.98114 2.95998 2.93999 2.95523 2.95399 2.10179 2.97967 2.88536 2.95810 2.89834 2.87533 2.09815 2.94515 2.08694 2.09097 2.08612 2.08913 2.93029 2.08966 2.08340 2.94320 2.08817 2.09218 2.56295 2.81128 2.07882 2.09175 2.08541 2.08795 2.08483 2.85226 2.09528 2.10064 2.83892 2.09899 2.07614 2.74667 2.61956 2.60797 2.05537 2.05206 2.05174 1.89383 2.03544 1.85677 1.91361 1.94158 1.95221 1.85734 1.92290 1.87358 1.97626 2.00888 1.86928 1.87106 1.87573 1.85482 1.94156 1.91802 2.02406 1.91508 1.92930 1.72294 1.96527 1.88706 1.87012 2.00950 1.88171 1.84132 1.98439 1.90269 1.88575 1.91279 1.92492 1.84813 1.91819 1.92342 1.90739 1.92848 1.93864 1.84660 1.97179 1.91358 1.92507 1.90625 1.88661 1.85680 1.96626 1.89952 1.92975 1.92320 1.87000 1.87287 2.18918 1.91413 2.17451 1.84860 1.83990 1.87707 2.01095 1.95318 1.92413 1.96424 1.92812 1.93389 1.88581 1.88171 1.86648 1.98088 1.91677 1.92369 1.92088 1.88170 1.83394 1.97382 1.84784 1.82485 2.00831 1.89724 1.90201 2.08233 1.98112 2.21883 2.11776 2.08251 2.08100 2.12966 1.86752 2.28596 2.19115 2.23152 1.85963 1.86820 2.19608 2.21824 1.92179 2.01212 2.34912 1.91835 2.01621 2.34858 -0.43985 -2.57901 1.65123 -3.00407 0.12836 -0.89695 -3.11136 1.16413 -2.99936 0.18469 0.00571 3.13149 -0.00803 3.12502 0.33063 -1.83034 2.39515 -1.71898 2.40322 0.34553 2.46910 0.30813 -1.74957 0.73831 2.97829 -1.32775 2.83993 -1.20327 0.77387 -1.41749 0.82249 2.79964 2.58173 -1.56309 0.48989 0.49824 2.63660 -1.59360 -1.56039 0.57797 2.63095 -1.12513 0.98441 3.04969 1.00804 3.11757 -1.10033 3.02360 -1.15006 0.91523 -1.01608 -3.14053 1.20835 1.21858 -0.90587 -2.84017 -3.07685 1.08189 -0.85241 -2.99284 1.15983 -0.87928 1.07477 -1.05575 -3.09486 -0.92704 -3.05756 1.18652 0.60653 -1.53311 2.74928 2.73269 0.59305 -1.40775 -1.66841 2.47514 0.47434 0.42892 -2.60544 -1.71125 1.53757 2.55434 -0.48002 2.58825 -1.66865 0.54774 -1.46443 0.56186 2.77825 0.54214 2.56843 -1.49837 -1.15343 3.00034 0.97818 2.95554 0.82613 -1.19603 0.90582 -1.22360 3.03743 0.86432 -2.23084 3.07890 -0.01626 -1.13192 2.05611 0.42445 2.55085 -1.68849 2.55852 -1.59827 0.44558 -1.69664 0.42976 2.47360 -0.68101 -2.83926 1.43149 1.45362 -0.70463 -2.71707 -2.81623 1.30870 -0.70374 0.47851 2.60518 -1.53988 -1.64649 0.48018 2.61830 2.60455 -1.55197 0.58616 -0.01942 -3.09397 2.99945 -0.07510 0.24345 -2.90843 -2.79201 0.33929 0.13789 -3.07069 2.29390 -0.91468 -1.99804 1.07657 -0.74520 2.44777 -2.93860 0.25436 1.20902 -1.88120 -3.10283 0.07580 -0.00354 -3.10810 3.09658 -0.02493 -0.00141 -3.12292 0.00720 -3.12358 3.11114 -0.01963 0.00003 -0.00004 -0.00010 0.00021 -0.00013 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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-0.00002 -0.00005 0.00008 -0.00002 0.00014 -0.00013 0.00012 -0.00007 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00007 0.00006 0.00003 -0.00006 -0.00011 0.00003 -0.00013 0.00005 0.00006 0.00008 -0.00008 0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00006 -0.00010 0.00015 -0.00001 0.00006 0.00004 0.00001 -0.00002 -0.00002 -0.00009 0.00000 0.00001 -0.00013 0.00012 0.00001 -0.00002 0.00010 0.00007 0.00010 -0.00008 -0.00003 -0.00015 -0.00014 -0.00012 0.00026 -0.00005 -0.00004 0.00010 0.00006 0.00001 -0.00007 0.00012 -0.00005 -0.00006 0.00005 0.00014 -0.00021 0.00001 0.00004 -0.00005 -0.00006 0.00003 0.00004 0.00027 0.00039 0.00041 -0.00005 -0.00012 0.00016 0.00014 0.00023 -0.00022 -0.00019 0.00088 0.00055 -0.00129 -0.00062 -0.00007 0.00002 -0.00006 0.00003 0.00011 0.00003 -0.00004 0.00005 -0.00003 0.00000 -0.00024 -0.00015 -0.00006 -0.00029 -0.00020 -0.00011 -0.00034 -0.00025 0.00017 0.00016 0.00001 0.00025 0.00025 0.00009 0.00030 0.00029 0.00014 0.00089 0.00094 0.00086 0.00091 0.00096 0.00088 0.00083 0.00088 0.00080 -0.00024 -0.00014 -0.00028 -0.00028 -0.00018 -0.00032 -0.00025 -0.00016 -0.00030 0.00003 -0.00006 -0.00001 0.00009 0.00000 0.00006 0.00009 0.00000 0.00006 0.00058 0.00066 0.00080 0.00046 0.00054 0.00068 0.00054 0.00062 0.00076 0.00026 0.00008 0.00037 0.00019 0.00040 0.00022 -0.00027 -0.00030 -0.00026 -0.00030 -0.00034 -0.00030 -0.00030 -0.00034 -0.00029 0.00034 0.00030 0.00040 0.00052 0.00048 0.00058 0.00044 0.00039 0.00049 0.00020 0.00024 0.00009 0.00014 0.00017 0.00022 -0.00061 -0.00061 -0.00066 -0.00070 -0.00071 -0.00076 -0.00080 -0.00080 -0.00085 -0.00003 -0.00020 -0.00011 0.00008 -0.00009 0.00000 -0.00007 -0.00024 -0.00014 -0.00013 -0.00001 -0.00029 -0.00002 0.00010 -0.00018 0.00001 0.00012 -0.00015 -0.00020 -0.00026 0.00001 -0.00005 -0.00008 -0.00015 -0.00026 -0.00033 0.00006 0.00011 0.00017 0.00022 0.00021 0.00026 -0.00156 -0.00166 -0.00169 -0.00179 -0.00147 -0.00158 -0.00071 -0.00016 -0.00063 -0.00007 -0.00007 0.00034 -0.00016 0.00025 0.00119 0.00035 0.00064 -0.00021 2.82826 2.70091 2.86178 2.67435 2.35057 2.34814 2.65287 2.66399 3.00872 2.98126 2.95985 2.93989 2.95523 2.95389 2.10178 2.97951 2.88534 2.95812 2.89833 2.87525 2.09810 2.94516 2.08695 2.09099 2.08613 2.08915 2.93034 2.08969 2.08343 2.94323 2.08818 2.09218 2.56293 2.81135 2.07881 2.09173 2.08541 2.08796 2.08484 2.85222 2.09527 2.10065 2.83901 2.09902 2.07614 2.74663 2.61964 2.60799 2.05536 2.05203 2.05172 1.89395 2.03536 1.85682 1.91357 1.94158 1.95232 1.85728 1.92289 1.87357 1.97624 2.00890 1.86930 1.87100 1.87573 1.85487 1.94151 1.91796 2.02416 1.91506 1.92923 1.72304 1.96533 1.88700 1.87013 2.00933 1.88180 1.84142 1.98436 1.90264 1.88583 1.91277 1.92506 1.84800 1.91831 1.92335 1.90737 1.92850 1.93863 1.84655 1.97178 1.91365 1.92514 1.90628 1.88655 1.85669 1.96629 1.89939 1.92980 1.92326 1.87008 1.87279 2.18921 1.91412 2.17451 1.84858 1.83993 1.87701 2.01085 1.95333 1.92412 1.96431 1.92817 1.93390 1.88579 1.88170 1.86639 1.98088 1.91679 1.92356 1.92100 1.88171 1.83391 1.97392 1.84791 1.82495 2.00823 1.89720 1.90186 2.08219 1.98100 2.21909 2.11771 2.08247 2.08109 2.12971 1.86753 2.28589 2.19127 2.23147 1.85956 1.86826 2.19622 2.21803 1.92180 2.01217 2.34907 1.91829 2.01624 2.34862 -0.43957 -2.57863 1.65164 -3.00412 0.12824 -0.89679 -3.11122 1.16436 -2.99958 0.18450 0.00658 3.13204 -0.00932 3.12440 0.33056 -1.83032 2.39508 -1.71896 2.40334 0.34556 2.46907 0.30818 -1.74960 0.73830 2.97806 -1.32790 2.83987 -1.20356 0.77367 -1.41760 0.82216 2.79938 2.58190 -1.56293 0.48990 0.49849 2.63685 -1.59351 -1.56010 0.57826 2.63109 -1.12423 0.98535 3.05055 1.00894 3.11853 -1.09945 3.02442 -1.14918 0.91603 -1.01632 -3.14068 1.20807 1.21829 -0.90606 -2.84050 -3.07710 1.08173 -0.85271 -2.99281 1.15977 -0.87929 1.07486 -1.05574 -3.09480 -0.92695 -3.05755 1.18658 0.60711 -1.53245 2.75009 2.73315 0.59359 -1.40706 -1.66787 2.47575 0.47510 0.42918 -2.60536 -1.71088 1.53776 2.55474 -0.47980 2.58798 -1.66895 0.54748 -1.46473 0.56152 2.77795 0.54184 2.56809 -1.49866 -1.15309 3.00063 0.97858 2.95606 0.82660 -1.19545 0.90625 -1.22321 3.03792 0.86451 -2.23060 3.07899 -0.01612 -1.13175 2.05632 0.42384 2.55024 -1.68915 2.55782 -1.59897 0.44482 -1.69744 0.42896 2.47275 -0.68104 -2.83946 1.43138 1.45370 -0.70472 -2.71707 -2.81630 1.30846 -0.70388 0.47839 2.60517 -1.54016 -1.64651 0.48028 2.61813 2.60455 -1.55184 0.58600 -0.01962 -3.09423 2.99945 -0.07515 0.24337 -2.90858 -2.79227 0.33896 0.13794 -3.07058 2.29407 -0.91446 -1.99783 1.07683 -0.74675 2.44611 -2.94029 0.25257 1.20755 -1.88278 -3.10354 0.07564 -0.00417 -3.10817 3.09651 -0.02459 -0.00158 -3.12268 0.00839 -3.12323 3.11178 -0.01984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000018 0.004887 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.138198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 20 22 22 23 23 24 25 15 21 18 19 19 21 24 25 7 9 13 16 8 12 26 10 14 15 11 19 27 11 28 29 30 31 17 32 33 18 34 35 20 21 36 37 38 39 40 20 41 42 22 43 44 23 24 25 45 46 47 1.4966 1.4293 1.5145 1.4148 1.244 1.2426 1.4039 1.4097 1.5922 1.5775 1.5664 1.5558 1.5638 1.5632 1.1122 1.5768 1.5269 1.5654 1.5337 1.5216 1.1103 1.5585 1.1044 1.1065 1.1039 1.1055 1.5506 1.1058 1.1025 1.5575 1.105 1.1071 1.3563 1.4877 1.1001 1.1069 1.1036 1.1049 1.1032 1.5093 1.1088 1.1116 1.5023 1.1107 1.0986 1.4535 1.3862 1.3801 1.0877 1.0859 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 15 18 24 7 7 7 9 9 13 6 6 6 8 8 12 7 7 7 10 10 14 6 6 6 11 11 19 8 8 8 11 11 28 9 9 9 10 10 30 7 7 7 17 17 32 6 6 6 18 18 34 8 8 20 1 1 1 8 8 36 6 6 6 38 38 39 12 12 12 20 20 41 2 2 2 13 13 22 2 2 3 14 14 17 1 1 4 18 18 23 22 22 25 5 5 22 5 5 23 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 21 19 25 9 13 16 13 16 16 8 12 26 12 26 26 10 14 15 14 15 15 11 19 27 19 27 27 11 28 29 28 29 29 10 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 20 21 21 8 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 13 22 43 22 43 43 3 9 9 17 44 44 4 14 14 23 24 24 25 45 45 22 46 46 23 47 47 108.5086 116.6219 106.385 109.6418 111.2441 111.8536 106.4179 110.1741 107.3484 113.2313 115.1006 107.1018 107.2037 107.4713 106.2734 111.2432 109.8945 115.97 109.7263 110.5405 98.7172 112.6018 108.1205 107.15 115.1361 107.8139 105.4999 113.6969 109.0162 108.0453 109.595 110.2896 105.8903 109.9043 110.204 109.2854 110.494 111.0756 105.8022 112.9753 109.6401 110.2985 109.22 108.0946 106.3869 112.6585 108.8347 110.5666 110.1912 107.143 107.3076 125.4307 109.6716 124.5904 105.917 105.4186 107.5483 115.219 111.9088 110.2445 112.5429 110.4733 110.8036 108.0487 107.8142 106.9414 113.496 109.8231 110.2192 110.0581 107.8132 105.0768 113.0917 105.8735 104.5562 115.0675 108.7037 108.9772 119.3086 113.51 127.1296 121.339 119.3189 119.2322 122.0204 107.0011 130.9759 125.5438 127.8568 106.5488 107.04 125.8259 127.0959 110.1106 115.2862 134.5946 109.9136 115.5203 134.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 21 15 15 19 19 19 18 18 25 25 24 24 9 9 9 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 13 13 13 6 6 6 12 12 12 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 14 14 14 15 15 15 7 7 10 10 15 15 7 7 7 10 10 10 14 14 14 6 6 6 19 19 19 27 27 27 6 6 11 11 27 27 8 8 8 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 21 21 8 8 20 20 12 12 41 41 42 42 2 2 13 13 43 43 18 18 24 24 18 18 23 23 22 22 45 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 15 15 15 21 21 18 18 18 19 19 24 24 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 36 37 4 14 13 22 43 3 9 22 46 23 47 8 12 26 8 12 26 8 12 26 11 19 27 11 19 27 11 19 27 18 34 35 18 34 35 18 34 35 38 39 40 38 39 40 38 39 40 10 14 15 10 14 15 10 14 15 17 32 33 17 32 33 17 32 33 11 28 29 11 28 29 11 28 29 20 21 20 21 20 21 1 36 37 1 36 37 1 36 37 10 30 31 10 30 31 10 30 31 2 3 2 3 2 3 9 30 31 9 30 31 9 30 31 20 41 42 20 41 42 20 41 42 2 22 43 2 22 43 2 22 43 17 44 17 44 1 4 1 4 14 44 14 44 14 44 23 24 23 24 23 24 25 45 25 45 5 46 5 46 5 47 5 -25.2015 -147.7667 94.6086 -172.1207 7.3545 -51.3913 -178.2676 66.6999 -171.8504 10.582 0.327 179.421 -0.46 179.0506 18.944 -104.8709 137.2318 -98.4906 137.6945 19.7973 141.4693 17.6544 -100.2428 42.3019 170.6435 -76.0747 162.716 -68.9424 44.3394 -81.2161 47.1255 160.4073 147.9223 -89.5587 28.0684 28.5471 151.0661 -91.3067 -89.404 33.1151 150.7422 -64.465 56.4023 174.7345 57.7562 178.6235 -63.0442 173.2393 -65.8935 52.4388 -58.2174 -179.9393 69.2336 69.8192 -51.9028 -162.7299 -176.2906 61.9875 -48.8396 -171.4771 66.4532 -50.3793 61.5799 -60.4898 -177.3223 -53.1153 -175.185 67.9825 34.7516 -87.8408 157.5224 156.5713 33.979 -80.6579 -95.5928 141.8148 27.178 24.5754 -149.2808 -98.0475 88.0963 146.3529 -27.5033 148.2956 -95.6065 31.3831 -83.9054 32.1924 159.1821 31.0622 147.16 -85.8503 -66.0869 171.9067 56.0455 169.3399 47.3335 -68.5277 51.8994 -70.107 174.0318 49.5218 -127.8176 176.4077 -0.9317 -64.8544 117.8062 24.3192 146.1529 -96.7435 146.5925 -91.5739 25.5297 -97.2103 24.6234 141.727 -39.0188 -162.6777 82.0182 83.2863 -40.3726 -155.6767 -161.3582 74.9829 -40.3212 27.4168 149.266 -88.2286 -94.337 27.5122 150.0176 149.2297 -88.9211 33.5843 -1.1127 -177.2712 171.8557 -4.3029 13.9487 -166.6407 -159.9706 19.44 7.9003 -175.9378 131.4308 -52.4073 -114.4791 61.6828 -42.6965 140.2469 -168.3695 14.5739 69.2719 -107.7847 -177.779 4.343 -0.203 -178.0811 177.421 -1.4285 -0.0809 -178.9304 0.4124 -178.9678 178.2553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.181898 6.401715 5.322809 6.322433 5.950158 7.304861 3.702793 3.881464 4.111963 4.935798 3.855581 2.340394 2.475492 2.403439 3.617840 4.350833 5.343617 5.444025 0.000000 6.582533 3.914874 4.621488 7.716913 6.055725 2.200846 2.826306 4.325490 3.537000 4.827819 4.237168 2.845833 2.801299 5.265533 5.259116 1.104897 4.175436 3.875555 3.878059 5.240853 6.585544 4.621650 5.796151 4.856256 6.518937 3.057771 4.335819 5.157359 5.834715 5.194228 3.867142 3.276486 2.144348 2.400570 3.612724 5.576400 5.145707 1.787225 0.000000 6.907430 2.471509 3.096039 8.402627 5.518238 2.203813 3.568680 4.752869 2.842562 4.858040 3.778789 3.968891 2.692509 6.025337 5.480563 1.103244 5.477652 3.020040 2.499131 6.321532 7.195361 3.794022 4.681963 4.450526 5.604341 4.056182 3.717658 5.374625 5.722645 4.467775 3.494780 4.041923 3.580763 2.631220 3.769411 5.443307 5.515174 1.783230 1.774358 0.000000 5.622457 7.606775 7.479194 5.142667 10.141555 4.841942 3.529987 3.887228 5.649504 4.359011 5.099659 2.190882 5.995005 3.279850 5.285742 4.946688 1.108773 7.377405 6.883499 2.157651 4.607699 8.542737 9.876991 8.773381 10.723094 3.803637 6.176764 3.767533 5.244974 6.051609 4.715858 2.401238 2.601619 6.115168 6.023204 6.145331 5.539698 4.579433 4.741774 6.039101 0.000000 5.288615 7.227282 7.637875 5.077393 9.020126 4.416527 3.036345 3.713126 5.563394 4.748158 5.474195 2.198099 5.170553 3.163040 4.809739 4.685525 1.111609 6.687023 6.806826 2.130807 4.439477 7.673786 9.086901 7.672285 9.773961 2.774647 5.937974 4.540490 5.616197 6.535638 5.297293 3.073775 2.388572 5.129086 5.031419 5.775944 4.708115 4.716494 4.237713 5.756736 1.762454 0.000000 5.220801 2.091180 3.861215 7.418586 4.273894 3.072112 4.172670 4.411768 2.775789 4.797340 4.213399 5.607704 2.183794 5.810559 3.861831 4.127442 6.759133 1.110737 2.751974 6.767692 6.229180 2.139129 2.993029 3.220292 4.139786 4.310119 2.188579 5.847582 4.994451 4.550149 4.938182 5.889804 5.868327 3.056134 2.321467 3.269575 3.707714 4.931330 4.748886 3.938157 7.694562 7.042980 0.000000 4.070877 8.315334 8.435424 2.873092 10.521490 5.575929 3.992502 3.545590 6.180899 4.384777 5.693287 3.571941 6.408307 2.122664 4.371038 6.324624 2.259372 7.751837 7.656251 1.098645 2.752947 8.943741 10.319597 9.131603 11.153887 3.950888 6.260712 3.994331 4.835665 6.542758 5.799154 3.979577 4.382906 6.751954 5.993972 5.391151 4.584722 6.234563 6.244142 7.398503 2.582990 2.601781 7.746751 0.000000 8.380004 2.826317 4.580019 10.582850 3.337623 5.407426 6.862578 7.398471 5.117188 7.545121 6.512220 8.054897 4.477318 8.853713 7.025692 5.685007 9.401425 2.983961 4.086771 9.689311 9.383080 2.268533 1.087657 3.325755 2.213218 7.013888 4.951168 8.517312 7.792589 6.605818 6.957603 8.238750 7.998394 4.737343 5.016058 6.375450 6.839387 6.470618 6.234786 4.886055 10.241617 9.611520 3.173413 10.717783 0.000000 7.295713 4.307081 6.516180 9.056032 2.110083 4.487102 5.289586 6.277244 5.418409 7.269572 6.867451 6.399118 3.000117 7.280330 5.970245 4.852650 7.316653 3.098273 5.420640 7.728795 7.947351 2.283517 3.355654 1.085903 3.252859 4.744729 5.299342 8.106043 7.808211 7.582520 7.201586 7.135719 6.133796 2.418636 3.062329 5.998634 5.201721 5.956196 4.632063 4.638562 8.285671 7.033930 3.723090 8.584584 4.388641 0.000000 10.150692 5.147292 7.162272 12.282846 2.117793 7.193792 8.508271 9.270293 7.380870 9.758114 8.880002 9.671727 5.906316 10.581283 8.808025 7.330279 10.889370 4.786131 6.547656 11.274126 11.117708 3.357542 2.277340 3.253005 1.085732 8.337248 7.205503 10.718284 10.090904 9.159865 9.258860 10.090064 9.423328 5.718054 6.276313 8.346258 8.311189 8.281279 7.506392 6.546932 11.788538 10.832232 5.142930 12.236040 2.799582 4.173898 0.000000 0.4074000 0.1264027 0.1185702 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= 282 283 283 283 283 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16482 LenP2D= 52427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.40D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 281 281 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.45700473769 -1149.39064031857 0.066364419119 -1149.75272038700 -0.362080068428 -1149.79098420606 -0.038263819062 -1149.90832322996 -0.117339023906 -1149.91560227738 -0.007279047420 -1149.91675474478 -0.001152467400 -1149.91691903538 -0.000164290595 -1149.91693682158 -0.000017786197 -1149.91714291469 -0.000206093115 -1149.91715008687 -0.000007172175 -1149.91714437752 0.000005709345 -1149.91715286341 -0.000008485888 -1149.91715302475 -0.000000161339 -1149.91715302719 -0.000000002439 -1149.91715302733 -0.000000000145 -1149.91715302747 -0.000000000136 -1149.91715302750 -0.000000000031 -1149.91715303 18 1.145628079898e+03 -7.346039413583e+03 2.718598081551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.24207209e-01 7.85625237e-01 1.80937246e+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 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 -0.001865682 -0.001392753 -0.013670780 -0.005753592 -0.000091183 -0.005319822 -0.004062651 -0.068433667 -0.012635006 0.072227512 0.008126907 0.004327240 -0.003735884 0.000056749 0.002869372 -0.005732294 0.007348284 -0.006376895 0.002592913 0.003999277 0.002805932 -0.000976931 0.010156301 0.000008068 0.006471048 -0.000719169 -0.005577512 0.012243878 -0.008195575 0.002334288 -0.006401658 -0.013322431 -0.005011917 -0.002612415 -0.002881868 0.005911692 0.007213933 0.010221749 0.000501776 -0.005088946 -0.003635535 -0.021584257 -0.004775178 -0.001976284 -0.005728868 -0.007770958 -0.006483801 0.002560977 -0.003069415 0.000467923 0.010771469 -0.005481537 0.017986263 -0.011813736 0.008619275 0.041833855 0.005180011 0.007598643 0.003340867 0.018592268 -0.043406816 -0.005736077 0.005266982 -0.005034583 -0.000467605 0.000193217 0.004495870 0.000978426 -0.005067867 -0.002315709 -0.000674527 0.002147909 -0.003586365 0.005132476 0.006261724 0.000346576 -0.004118538 -0.000618143 -0.006540826 -0.003333164 0.010371630 -0.000069182 0.001901104 -0.001465998 0.000114930 0.002486767 0.000773933 -0.001376046 0.002329556 0.002363176 -0.001216710 0.001444340 -0.001871457 0.000244450 0.002235188 0.000407932 0.003343983 -0.001565795 -0.001198920 -0.002000792 -0.001330135 -0.000288039 0.002172857 -0.002476449 -0.000852059 -0.001797985 0.001699672 0.001128841 -0.006183621 0.001724411 0.001998362 0.002431193 -0.002637097 0.002558274 -0.001048063 0.002799121 0.002792604 -0.001284512 -0.000339941 -0.001428760 -0.000126472 0.001852476 -0.000433101 0.001469377 -0.000958872 -0.000206111 0.002817081 0.001841228 0.010337171 0.003850178 0.002455615 -0.003738750 -0.002187187 -0.006224507 -0.002388910 0.008591437 0.013614509 0.000709942 -0.011343125 -0.009038091 0.004102118 0.072227512 0.011344779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.93863323372 -1149.93869672030 -0.000063486577 -1149.93869435873 0.000002361569 -1149.93869803600 -0.000003677267 -1149.93872954240 -0.000031506407 -1149.93873533126 -0.000005788861 -1149.93873300362 0.000002327644 -1149.93873574328 -0.000002739659 -1149.93873584684 -0.000000103564 -1149.93873584896 -0.000000002114 -1149.93873584929 -0.000000000331 -1149.93873584930 -0.000000000011 -1149.93873584938 -0.000000000085 -1149.93873585 13 1.144439925519e+03 -7.253672101679e+03 2.673124102016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.27500 0.51605 0.26255 0.51445 0.25201 0.51440 0.24160 0.51100 0.24333 0.51462 0.26033 0.51659 0.24934 0.51680 0.25225 0.51429 0.25402 0.51504 0.26647 0.51843 0.25266 0.51503 0.26546 0.51332 0.25333 0.51251 0.27580 0.51045 0.22010 0.50849 0.25952 0.50769 0.26597 0.51418 0.26029 0.51003 0.23386 0.50781 0.21333 0.51268 0.21759 0.51021 0.22440 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 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 -0.203143 -0.229711 -0.196786 -0.204965 -0.205591 0.369391 -0.238709 0.241826 -0.194874 -0.497262 -0.534778 -0.484545 -0.546079 0.220410 -0.432553 -0.815132 -0.472745 -0.101072 0.140282 -0.365324 0.084942 0.334564 -0.365844 -0.334056 -0.179355 0.209377 0.221395 0.233536 0.243995 0.245678 0.225047 0.234069 0.230951 0.231691 0.218493 0.228911 0.219508 0.233353 0.211689 0.269444 0.231992 0.226339 0.225536 0.256110 0.278863 0.269737 0.265395 0.00000 -5.32785505e-01 5.17705602e-01 1.60879007e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3542 1.3159 4.0891 4.5040 -172.3315 -165.8034 -145.0411 -19.4536 24.1127 6.1584 -11.2728 -4.7447 16.0175 -19.4536 24.1127 6.1584 -192.8547 58.9831 2.5648 34.9373 -60.8208 55.7759 -13.3144 -13.9078 15.0132 35.4885 -9131.2917 -2233.8918 -1483.3083 -286.6844 683.9922 -123.9727 43.2508 96.2007 105.8796 -2089.0999 -1827.1381 -588.8087 153.0388 33.4618 -48.5124 0 -1149.9387358 5.7E-9 4.776E-5 -8.3810537,-3.5275994,11.9086531,-14.4632604,17.9271677,4.5786311 C01 [X(C20H22O5)] -0.5327855 0.5177056 1.6087901 @ 0.000049426 -0.000006974 0.000003699 -0.000170558 0.000227917 0.000027269 -0.000014238 0.000131364 0.000028586 0.000014244 -0.000001342 0.000004617 0.000036852 0.000018374 -0.000081321 0.000001424 0.000061644 0.000055293 0.000006793 0.000006110 -0.000016649 0.000001583 -0.000019237 0.000014432 -0.000038542 0.000022508 0.000009450 -0.000009706 0.000007081 0.000007864 0.000017467 -0.000003153 0.000007496 -0.000012659 0.000016569 -0.000039055 0.000031842 -0.000011244 0.000003391 -0.000001212 0.000006172 0.000048889 -0.000043160 -0.000012640 0.000005502 -0.000001645 0.000008198 -0.000032374 0.000029685 0.000002437 -0.000003300 0.000019721 -0.000140757 -0.000016976 0.000208866 -0.000303431 -0.000024710 -0.000000369 0.000003771 -0.000018806 -0.000039315 -0.000014261 -0.000095862 -0.000045365 -0.000042824 -0.000024417 0.000040214 0.000029733 -0.000018072 -0.000036541 0.000024333 0.000041334 -0.000027104 -0.000027904 0.000064212 0.000003537 -0.000000925 -0.000011413 -0.000009095 -0.000014044 0.000000533 -0.000000402 -0.000000861 0.000012635 0.000010468 -0.000015305 0.000001194 -0.000006919 -0.000002824 0.000013235 0.000000019 -0.000002615 0.000023861 -0.000001725 -0.000002026 0.000010254 0.000007953 0.000009624 0.000009689 0.000005030 0.000007402 0.000005110 0.000007214 -0.000006796 -0.000009081 -0.000000324 -0.000013716 -0.000002709 -0.000003180 -0.000007421 -0.000014370 0.000009599 0.000011157 0.000022127 -0.000014266 0.000010973 0.000011841 -0.000005332 0.000009597 0.000004958 -0.000005048 0.000020472 0.000000594 -0.000008405 0.000020093 -0.000011108 -0.000005597 0.000006381 0.000004150 0.000004696 0.000001280 -0.000011832 -0.000005434 -0.000004839 -0.000004314 0.000005503 -0.000000703 -0.000008225 -0.000005994 -0.000007346 0.000002382 320.2109999999998 AuxInfo=1/0/N:16,17,20,12,11,23,10,25,13,24,15,22,9,14,18,7,21,19,6,8,4,3,5,1,2/CRV:3.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:47OOO1O1OCCCCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s7;s6;s8;s1s8;s6;s12;s2s13;s2s3s9;s14s17;s1s4s14;s18;s22;s5s22;s5s23;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182493 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:16,17,20,12,11,23,10,25,13,24,15,22,9,14,18,7,21,19,6,8,4,3,5,1,2/CRV:3.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:47OOO1O1OCCCCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s7;s6;s8;s1s8;s6;s12;s2s13;s2s3s9;s14s17;s1s4s14;s18;s22;s5s22;s5s23;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18383.inp" -scrdir="/scratch/" chk=000182493-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 000182493 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000749 0.000170 0.078549 0.015163 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.263911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2286.1693149802 294 688 294 91 91 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 47 47 47 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 0 320.2109999999998 AuxInfo=1/0/N:16,17,20,12,11,23,10,25,13,24,15,22,9,14,18,7,21,19,6,8,4,3,5,1,2/CRV:3.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:47OOO1O1OCCCCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s7;s6;s8;s1s8;s6;s12;s2s13;s2s3s9;s14s17;s1s4s14;s18;s22;s5s22;s5s23;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.503940 0.000000 6.857123 2.296148 0.000000 2.338900 8.492316 8.611526 0.000000 8.800204 4.584028 6.842861 10.774028 0.000000 4.724568 2.836282 3.562263 6.262076 5.865329 0.000000 3.817070 4.385023 4.872132 4.934075 6.978753 1.592160 0.000000 2.444437 4.994060 5.176688 3.674816 7.865715 2.635299 1.563840 0.000000 4.559988 2.456497 2.479442 6.317697 6.421813 1.577550 2.590791 2.781603 0.000000 3.193186 4.983981 4.468229 4.304524 8.614515 3.109740 2.592042 1.576773 2.531572 0.000000 4.459222 3.834108 2.950779 5.838115 7.949752 2.588587 2.900782 2.624959 1.533736 1.558504 0.000000 4.810772 5.426544 5.510109 5.301662 8.124401 2.662722 1.563184 2.516982 3.612494 3.102002 3.429088 0.000000 5.066724 2.563143 4.212714 6.851815 4.424012 1.566353 2.606858 3.539101 2.517725 4.320292 3.890464 3.893624 0.000000 2.345131 6.492990 6.636303 2.486255 9.038664 3.969254 2.530214 1.526867 4.290965 2.538257 3.905966 2.850691 4.799137 0.000000 1.496640 5.068055 5.622884 3.557634 7.452161 3.307570 2.653279 1.565361 3.237110 2.582366 3.488351 3.946737 3.586545 2.346521 0.000000 6.175883 3.105986 3.548057 7.484799 6.083161 1.555774 2.607584 3.894906 2.569426 4.118436 3.288630 2.868295 2.515385 5.053951 4.814824 0.000000 4.783209 6.859716 6.984297 4.597933 9.204670 4.034321 2.596213 3.026854 4.942968 3.819142 4.611484 1.550641 5.056000 2.499383 4.336353 4.375561 0.000000 5.781983 1.514504 3.636008 7.830739 3.749384 2.599770 3.925274 4.548208 2.712629 4.985957 4.245750 5.221835 1.557474 5.953787 4.323466 3.338380 6.478234 0.000000 5.966194 1.414828 1.243972 7.817490 5.953878 2.509359 3.912306 4.300810 1.521557 3.919159 2.578764 4.792629 3.000803 5.808079 4.626933 2.836251 6.245202 2.493152 0.000000 3.625075 7.238688 7.360078 3.096944 9.612866 4.493128 2.919502 2.563539 5.110670 3.461111 4.676292 2.559069 5.400682 1.356254 3.600901 5.255288 1.509349 6.730927 6.572693 0.000000 1.429346 7.256102 7.441938 1.242578 9.633355 5.038808 3.770836 2.464496 5.103561 3.252702 4.734480 4.326383 5.635019 1.487663 2.375108 6.306728 3.899058 6.607195 6.606058 2.518617 0.000000 7.018467 2.407324 4.701694 9.075837 2.287088 3.892029 5.173517 5.925503 4.191759 6.474028 5.723868 6.410441 2.581717 7.252528 5.595997 4.323572 7.625524 1.502289 3.727198 7.956464 7.876957 0.000000 8.159518 2.934979 5.028189 10.311571 2.284143 5.119672 6.501915 7.165602 5.135680 7.531709 6.624069 7.712680 3.962330 8.552934 6.775652 5.412305 8.992481 2.628337 4.319870 9.316863 9.115125 1.453475 0.000000 7.512658 3.664578 5.946107 9.438620 1.403896 4.524748 5.581881 6.483948 5.187968 7.284424 6.701855 6.755365 3.045786 7.645852 6.135422 4.868887 7.823224 2.595083 4.927549 8.213206 8.285159 1.386211 2.276387 0.000000 9.123719 4.212524 6.338738 11.232548 1.409743 6.129235 7.425982 8.194153 6.363102 8.713945 7.876865 8.606527 4.822493 9.500448 7.760452 6.330144 9.815737 3.730704 5.620976 10.189179 10.059981 2.278777 1.380077 2.252752 0.000000 3.901839 4.822309 5.709438 4.960354 6.621866 2.193969 1.112219 2.174172 3.414166 3.534602 3.954109 2.157536 2.554418 2.756742 2.795316 3.162713 2.738489 4.041722 4.638969 3.008664 3.858180 5.080630 6.496250 5.225280 7.257798 0.000000 3.919549 2.706534 3.117514 5.939544 6.263753 2.180456 2.926201 2.719293 1.110294 2.670647 2.151051 4.222760 2.571852 4.219041 2.605678 3.483990 5.362091 2.560374 2.109695 5.251709 4.734567 4.038824 4.964082 5.047408 6.190926 3.542634 0.000000 3.771486 5.858206 5.114427 4.278890 9.530230 3.806840 3.060422 2.200137 3.416823 1.104363 2.191575 3.011921 5.159877 2.584423 3.438640 4.540799 3.486149 5.944427 4.720004 3.169132 3.420113 7.419673 8.500136 8.182124 9.669662 4.010867 3.731359 0.000000 2.817766 5.438317 4.874296 4.060906 9.052707 3.942354 3.499470 2.188938 3.099285 1.106494 2.202100 4.154993 4.942708 2.934340 2.570323 5.081115 4.704893 5.405755 4.383568 4.057773 3.124144 6.888095 7.855973 7.763204 9.071578 4.310973 2.894007 1.764395 0.000000 4.931563 4.111249 2.764372 6.364193 8.454675 3.541019 3.976305 3.504792 2.177266 2.202792 1.103926 4.505929 4.685188 4.722471 4.113182 4.174245 5.630933 4.728765 2.756206 5.582293 5.334531 6.177647 6.888001 7.290251 8.211000 5.000571 2.555172 2.751681 2.370233 0.000000 5.301800 4.167167 3.039163 6.407601 8.309716 2.790712 3.094941 3.194584 2.166686 2.211392 1.105519 3.139535 4.272409 4.302488 4.342811 2.954152 4.414003 4.748143 2.900324 4.780302 5.348470 6.152143 7.053196 7.072084 8.267201 4.196628 3.067790 2.371051 3.049037 1.762245 0.000000 5.078782 5.475837 5.094877 5.535573 8.707492 2.962628 2.197346 2.744281 3.486268 2.714703 2.891453 1.105803 4.425264 3.174525 4.286127 3.014082 2.180881 5.548687 4.595644 3.000126 4.593297 6.836859 8.035117 7.359946 9.038714 3.080170 4.230255 2.385449 3.798187 3.874597 2.370983 0.000000 5.791314 5.441760 5.662709 6.323411 7.844174 2.848946 2.203350 3.490879 4.047254 4.066466 4.086422 1.102489 3.934422 3.888889 4.810070 2.515815 2.163772 5.285440 4.974005 3.462275 5.356352 6.304956 7.593602 6.530660 8.387203 2.544961 4.778496 4.007859 5.145873 5.156527 3.627442 1.768099 0.000000 5.923959 3.106513 4.852505 7.534178 4.039068 2.189083 3.085779 4.303129 3.430132 5.175060 4.729481 4.093596 1.105014 5.403930 4.487158 2.528860 5.211307 2.198822 3.729030 5.779674 6.352299 2.656410 4.053542 2.689196 4.663528 2.811932 3.647719 5.898560 5.900668 5.583070 4.916492 4.750480 3.848179 0.000000 4.355301 3.425269 5.036084 6.181330 4.673407 2.213058 2.640831 3.276231 3.033394 4.339208 4.274738 4.096001 1.107136 4.375011 2.952217 3.437740 4.986438 2.160555 3.795938 5.073362 5.007379 3.044461 4.440210 3.295164 5.199958 2.280556 2.733304 5.219762 4.822877 5.069074 4.820180 4.751660 4.312741 1.781777 0.000000 2.079788 4.571049 5.066493 4.339422 7.212894 3.434763 3.260796 2.264489 2.914949 2.716191 3.285404 4.625874 3.610171 3.305234 1.100063 4.960155 5.240739 3.940027 4.122482 4.590912 3.228599 5.239882 6.258849 5.972373 7.333842 3.557433 2.013618 3.738182 2.454100 3.668571 4.296874 4.808786 5.440633 4.645865 3.095373 0.000000 2.112855 5.127390 6.097504 3.994970 6.800690 3.387569 2.767424 2.229045 3.698242 3.532504 4.273557 4.160953 3.240726 2.826887 1.106904 4.881762 4.488058 4.099775 4.976537 3.866791 2.897948 5.174534 6.432766 5.494375 7.266865 2.473445 3.065558 4.351849 3.659146 4.987426 5.046635 4.740422 4.865800 4.005136 2.350924 1.810543 0.000000 6.421648 3.767678 3.516800 7.525197 7.140682 2.225910 2.921766 4.025260 2.825971 3.917289 3.017298 2.709649 3.504728 5.082623 5.185224 1.103552 4.227735 4.250117 3.124120 5.181898 6.401715 5.322809 6.322434 5.950158 7.304862 3.702793 3.881464 4.111963 4.935798 3.855581 2.340393 2.475491 2.403439 3.617841 4.350833 5.343617 5.444025 0.000000 6.582533 3.914874 4.621488 7.716913 6.055725 2.200846 2.826306 4.325490 3.537001 4.827819 4.237168 2.845834 2.801300 5.265534 5.259117 1.104897 4.175436 3.875555 3.878060 5.240853 6.585544 4.621650 5.796152 4.856255 6.518937 3.057771 4.335820 5.157359 5.834716 5.194229 3.867142 3.276487 2.144348 2.400571 3.612724 5.576400 5.145707 1.787225 0.000000 6.907429 2.471509 3.096039 8.402627 5.518237 2.203813 3.568681 4.752870 2.842562 4.858040 3.778789 3.968891 2.692509 6.025337 5.480563 1.103245 5.477652 3.020040 2.499131 6.321532 7.195361 3.794022 4.681963 4.450525 5.604341 4.056182 3.717657 5.374626 5.722645 4.467775 3.494780 4.041923 3.580763 2.631220 3.769411 5.443307 5.515174 1.783230 1.774358 0.000000 5.622458 7.606776 7.479195 5.142667 10.141555 4.841942 3.529987 3.887229 5.649504 4.359012 5.099660 2.190882 5.995006 3.279851 5.285743 4.946689 1.108774 7.377406 6.883500 2.157651 4.607699 8.542737 9.876992 8.773381 10.723095 3.803638 6.176765 3.767533 5.244974 6.051609 4.715858 2.401239 2.601619 6.115168 6.023205 6.145331 5.539698 4.579433 4.741774 6.039102 0.000000 5.288615 7.227283 7.637874 5.077393 9.020126 4.416527 3.036344 3.713126 5.563394 4.748158 5.474195 2.198098 5.170553 3.163041 4.809739 4.685524 1.111609 6.687023 6.806825 2.130807 4.439477 7.673786 9.086901 7.672284 9.773961 2.774646 5.937974 4.540490 5.616196 6.535637 5.297292 3.073775 2.388571 5.129086 5.031419 5.775944 4.708115 4.716494 4.237712 5.756736 1.762454 0.000000 5.220801 2.091181 3.861215 7.418586 4.273893 3.072112 4.172671 4.411769 2.775790 4.797340 4.213399 5.607705 2.183794 5.810560 3.861831 4.127443 6.759133 1.110737 2.751973 6.767692 6.229180 2.139129 2.993029 3.220292 4.139786 4.310119 2.188580 5.847583 4.994451 4.550149 4.938182 5.889804 5.868327 3.056134 2.321467 3.269575 3.707715 4.931331 4.748887 3.938156 7.694563 7.042980 0.000000 4.070877 8.315335 8.435425 2.873092 10.521490 5.575929 3.992501 3.545590 6.180899 4.384778 5.693287 3.571940 6.408307 2.122664 4.371038 6.324624 2.259371 7.751837 7.656251 1.098645 2.752947 8.943741 10.319597 9.131603 11.153887 3.950888 6.260712 3.994332 4.835665 6.542758 5.799154 3.979577 4.382906 6.751954 5.993973 5.391152 4.584722 6.234563 6.244142 7.398504 2.582990 2.601781 7.746752 0.000000 8.380004 2.826317 4.580019 10.582850 3.337623 5.407426 6.862579 7.398472 5.117188 7.545121 6.512220 8.054898 4.477318 8.853714 7.025692 5.685007 9.401425 2.983961 4.086771 9.689311 9.383080 2.268533 1.087657 3.325756 2.213217 7.013888 4.951168 8.517312 7.792589 6.605818 6.957603 8.238750 7.998394 4.737344 5.016058 6.375450 6.839387 6.470619 6.234786 4.886055 10.241618 9.611520 3.173413 10.717783 0.000000 7.295713 4.307081 6.516180 9.056032 2.110083 4.487102 5.289586 6.277245 5.418409 7.269572 6.867451 6.399118 3.000117 7.280331 5.970245 4.852649 7.316652 3.098272 5.420640 7.728795 7.947352 2.283517 3.355654 1.085902 3.252860 4.744729 5.299342 8.106043 7.808211 7.582520 7.201585 7.135718 6.133796 2.418636 3.062329 5.998634 5.201721 5.956197 4.632062 4.638561 8.285671 7.033930 3.723090 8.584584 4.388641 0.000000 10.150692 5.147292 7.162272 12.282846 2.117794 7.193793 8.508272 9.270294 7.380871 9.758114 8.880002 9.671727 5.906317 10.581284 8.808025 7.330279 10.889370 4.786132 6.547656 11.274127 11.117709 3.357543 2.277340 3.253006 1.085732 8.337249 7.205503 10.718284 10.090904 9.159865 9.258860 10.090064 9.423328 5.718055 6.276313 8.346258 8.311189 8.281280 7.506393 6.546932 11.788539 10.832232 5.142930 12.236040 2.799582 4.173899 0.000000 C20H22O5 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 0 320.2109999999998 AuxInfo=1/0/N:16,17,20,12,11,23,10,25,13,24,15,22,9,14,18,7,21,19,6,8,4,3,5,1,2/CRV:3.3,6.3,8.3,10.3,12.3,14.3,17.3,18.3,21.1,22.1/rA:47OOO1O1OCCCCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s7;s6;s8;s1s8;s6;s12;s2s13;s2s3s9;s14s17;s1s4s14;s18;s22;s5s22;s5s23;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074001 0.1264027 0.1185702 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= 18915 NPrTT= 96732 LenC2= 16482 LenP2D= 52427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.40D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 282 282 283 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.48753438091 -1149.33706668946 0.150467691448 -1149.73208582547 -0.395019136015 -1149.77153723974 -0.039451414271 -1149.92105147608 -0.149514236334 -1149.93653237709 -0.015480901014 -1149.93816926719 -0.001636890101 -1149.93846337205 -0.000294104855 -1149.93849471499 -0.000031342939 -1149.93866234127 -0.000167626283 -1149.93866369886 -0.000001357591 -1149.93865661990 0.000007078957 -1149.93867104710 -0.000014427193 -1149.93867123319 -0.000000186097 -1149.93867123775 -0.000000004560 -1149.93867123812 -0.000000000371 -1149.93867123821 -0.000000000082 -1149.93867123822 -0.000000000015 -1149.93867124 18 1.144440184986e+03 -7.253672231187e+03 2.673124059983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 770000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 2.99D+02 1.03D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.33D+02 2.67D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 4.27D-01 7.87D-02. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.83D-04 1.70D-03. 94 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.65D-08 2.68D-05. 10 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.91D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.81D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 671 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.686 -0.002 188.937 -9.483 -7.987 190.804 410.943 -2.895 359.917 -19.235 -29.060 375.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9492.100S 2017-10-17T05:23:38.000+02:00 -18.84144 -18.80965 -18.80692 -18.76631 -18.76291 -10.03387 -10.02908 -9.99383 -9.97304 -9.96711 -9.96400 -9.95155 -9.94948 -9.93821 -9.93733 -9.93632 -9.93410 -9.93366 -9.92890 -9.92785 -9.91890 -9.91858 -9.91702 -9.91451 -9.90106 -1.02868 -1.00783 -1.00507 -0.94212 -0.94130 -0.81448 -0.77784 -0.76500 -0.73810 -0.71607 -0.70926 -0.69760 -0.67728 -0.66107 -0.64511 -0.61926 -0.60209 -0.58212 -0.56148 -0.55361 -0.54109 -0.52648 -0.51166 -0.49384 -0.49061 -0.48554 -0.47296 -0.46177 -0.45025 -0.44137 -0.43549 -0.42301 -0.41894 -0.41393 -0.41124 -0.40559 -0.40317 -0.39538 -0.38850 -0.38109 -0.37706 -0.37508 -0.37248 -0.36896 -0.36540 -0.35963 -0.34992 -0.33886 -0.33515 -0.33277 -0.33177 -0.32945 -0.32429 -0.31628 -0.31356 -0.30927 -0.28806 -0.28663 -0.28169 -0.26480 -0.25604 -0.25282 -0.24456 -0.23095 -0.22711 -0.22152 -0.09176 -0.05545 -0.04830 -0.01189 0.00865 0.02550 0.03867 0.04521 0.04937 0.05948 0.06665 0.07278 0.07486 0.08387 0.08536 0.09384 0.09707 0.10188 0.10297 0.10953 0.11368 0.11696 0.11914 0.12412 0.12724 0.12877 0.13349 0.14064 0.14466 0.14806 0.15345 0.15689 0.15909 0.16412 0.17345 0.18071 0.18324 0.18594 0.19588 0.19810 0.20242 0.20775 0.21178 0.21604 0.21959 0.23238 0.23485 0.24141 0.24503 0.25077 0.25647 0.25808 0.26541 0.26989 0.27300 0.27734 0.28367 0.29006 0.29805 0.29949 0.30595 0.31339 0.31506 0.32090 0.32634 0.33165 0.33380 0.34248 0.34285 0.35067 0.35644 0.36464 0.36990 0.37375 0.37722 0.38385 0.39179 0.39486 0.40283 0.40536 0.41404 0.41525 0.42167 0.43079 0.43595 0.44288 0.44546 0.45539 0.45977 0.46988 0.47332 0.48368 0.49077 0.49522 0.50361 0.51383 0.52173 0.53091 0.54358 0.55167 0.56357 0.57475 0.57718 0.58478 0.59206 0.61607 0.63045 0.63519 0.63838 0.64994 0.67151 0.68544 0.69124 0.70578 0.71942 0.73297 0.74425 0.77263 0.78584 0.80008 0.80538 0.81596 0.82193 0.83005 0.84619 0.85829 0.86332 0.88358 0.89472 0.89923 0.91662 0.91963 0.92242 0.92754 0.95004 0.96602 0.96978 0.97606 0.98126 0.98518 1.00985 1.01166 1.01590 1.03651 1.05593 1.06531 1.07160 1.08575 1.08596 1.10320 1.12602 1.13051 1.13511 1.15735 1.17389 1.17812 1.20465 1.21027 1.21471 1.23324 1.24365 1.25664 1.27650 1.27986 1.31045 1.31675 1.35792 1.37891 1.40846 1.48597 1.51384 1.54393 1.60707 1.67147 1.69512 1.72844 1.76130 1.81565 22.32867 22.38429 22.45432 22.47883 22.51298 22.54432 22.54764 22.56478 22.58317 22.60425 22.62047 22.63997 22.65114 22.66709 22.68684 22.69927 22.71593 22.72471 22.74826 22.76587 41.47062 41.50510 41.52442 41.55287 41.56175 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 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 -0.203174 -0.229739 -0.196725 -0.204969 -0.205611 0.369131 -0.238492 0.242108 -0.194320 -0.497298 -0.535061 -0.484430 -0.546251 0.220575 -0.432692 -0.815069 -0.472871 -0.100720 0.139936 -0.365503 0.084920 0.334402 -0.365809 -0.334074 -0.179353 0.209283 0.221375 0.233531 0.243979 0.245685 0.225129 0.234071 0.230892 0.231679 0.218519 0.228939 0.219472 0.233347 0.211668 0.269442 0.232031 0.226381 0.225509 0.256141 0.278835 0.269766 0.265413 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 -0.203174 -0.229739 -0.196725 -0.204969 -0.205611 0.369131 -0.029208 0.242108 0.027054 -0.019788 -0.064247 -0.019467 -0.096052 0.220575 0.015719 -0.100611 -0.014458 0.124789 0.139936 -0.109362 0.084920 0.334402 -0.086973 -0.064308 0.086060 0.00000 5.37150611e-01 -2.17715927e-01 1.67456927e+00 2.64685542e+02 -1.58071033e-03 1.88937332e+02 -9.48274975e+00 -7.98704663e+00 1.90803614e+02 -12.3829 -9.7802 -0.0006 0.0004 0.0007 8.5228 24.7164 30.1465 60.7156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4659 30.0859 60.6930 68.4665 88.2726 103.5628 121.4323 143.2845 163.4535 173.5191 198.1657 206.7998 229.9599 233.7632 250.2134 275.3343 289.7391 299.7319 312.8040 329.0686 344.3594 353.6995 371.4414 438.2146 457.0601 465.8874 489.5700 493.8547 512.3673 530.8203 570.3334 581.4981 586.9073 600.8080 625.5021 642.3416 667.8838 683.4393 712.4679 726.2976 727.2594 753.0035 771.8400 791.7828 807.5939 813.1931 833.6871 852.5553 863.1459 873.1684 887.3251 898.2934 913.7534 922.7784 929.3209 935.8477 946.4617 964.6312 976.3742 979.9117 984.1509 990.5371 1010.7890 1022.0378 1028.3075 1050.3650 1054.2986 1059.1052 1083.7589 1102.6249 1110.9458 1127.8870 1135.6500 1138.4707 1156.0249 1162.3018 1171.3433 1187.2543 1195.2048 1215.0919 1222.6253 1235.4704 1238.5476 1249.3614 1254.9369 1283.0345 1286.0431 1292.4520 1299.2770 1308.1770 1311.3035 1316.5418 1331.3992 1336.0127 1342.5704 1347.4789 1353.8764 1366.3355 1386.3284 1403.2437 1446.4004 1462.5924 1469.0739 1471.0525 1475.9344 1484.2177 1486.5548 1496.4572 1500.5434 1586.5301 1679.1254 1693.1622 1697.7482 2948.1268 2953.0732 2954.3514 2963.2937 2987.9508 2989.6961 2996.6643 2998.5700 2998.6858 3009.1581 3016.4800 3050.8956 3053.6287 3070.7209 3074.2219 3081.1880 3092.9575 3096.2107 3119.4333 3233.4929 3257.5953 3274.0018 4.3829 5.3232 4.2543 5.5381 4.8058 5.8355 5.8139 3.1104 4.1360 3.7156 4.4533 3.5962 3.5663 4.0321 4.0271 2.3768 3.7697 2.7948 2.4731 3.1693 1.8372 2.6317 2.6324 3.0023 4.7398 4.0559 4.0284 3.9949 4.0508 3.9174 4.1698 5.1296 3.9439 5.1273 4.0328 3.7957 3.5661 3.2624 3.5048 1.7048 2.0356 2.8160 1.9821 2.8094 2.2335 1.8902 3.3231 5.9346 2.9855 1.3692 2.7633 1.7523 2.4701 4.3959 3.8838 3.1594 1.9658 2.7438 2.2778 2.3753 3.0437 2.8767 2.1742 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