Gaussian 09 GINC-KIMIK2026 CBGUSER 000180203 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.1849999999998 0 1 AuxInfo=1/0/N:22,23,24,14,10,13,11,16,18,12,9,15,8,17,20,21,19,7,3,5,6,4,2,1/E:(1,2)/CRV:4.3,10.3,15.3,16.3,20.1,21.1/rA:49OOOOO1O1NCCCCC3CC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;;s2s12;s3s15;s15;s4s17;s1s5s15;s2s6s19;s18;s18;s19;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s17;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-698.inp" -scrdir="/scratch/" chk=000180203.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 000180203 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 15 16 16 17 17 18 18 18 19 19 22 22 22 23 23 23 24 24 24 9 20 16 21 17 48 19 49 20 21 8 11 13 9 12 25 10 26 11 27 28 29 30 14 16 14 31 32 33 17 18 20 34 36 37 19 35 22 23 38 21 24 39 40 41 42 43 44 45 46 47 1.4608 1.3864 1.4732 1.3683 1.4094 1.008 1.4276 0.9906 1.2061 1.2073 1.5101 1.5002 1.5119 1.5506 1.517 1.1254 1.5299 1.1097 1.5428 1.1089 1.102 1.1066 1.1128 1.342 1.485 1.5119 1.1131 1.1072 1.0762 1.5462 1.5573 1.5093 1.1306 1.1103 1.1059 1.5664 1.1259 1.5314 1.5314 1.1217 1.5452 1.5233 1.0963 1.0965 1.0966 1.0962 1.0963 1.0979 1.1033 1.0991 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 17 19 8 8 11 7 7 7 9 9 12 1 1 1 8 8 10 9 9 9 11 11 27 7 7 7 10 10 29 8 8 14 7 7 7 14 14 31 12 12 13 17 17 17 18 18 20 2 2 2 12 12 36 3 3 3 15 15 19 15 15 15 22 22 23 4 4 4 17 17 21 1 1 5 2 2 6 18 18 18 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46 1 2 3 4 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 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 21 48 49 11 13 13 9 12 25 12 25 25 8 10 26 10 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 16 16 14 31 32 31 32 32 13 33 33 18 20 34 20 34 34 12 36 37 36 37 37 15 19 35 19 35 35 22 23 38 23 38 38 17 21 24 21 24 24 5 15 15 6 19 19 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.2104 116.8499 112.2015 111.3251 107.8861 106.2881 114.9698 107.7161 105.6605 108.5176 113.1985 110.0301 111.4589 104.6209 108.2605 109.3266 106.4313 114.1634 113.5235 106.3012 109.7331 111.7408 110.997 111.8936 106.2317 109.0204 112.6882 105.9636 111.3722 110.7343 106.9192 110.6632 121.2499 128.0868 105.7065 106.5445 113.9813 111.1946 111.848 107.4891 110.9531 128.4623 120.5786 110.5955 112.6839 107.2714 110.3724 108.8014 106.9313 105.539 108.3113 106.4086 112.9532 113.4311 109.7778 114.4616 109.7769 102.5904 113.3351 108.7516 107.1205 110.6933 110.324 107.307 110.3479 108.9453 109.1495 103.1201 106.7267 111.0576 117.0192 111.216 107.5475 121.1766 109.9462 128.8738 122.7346 111.8592 125.3402 112.1465 111.0302 111.92 107.0386 107.6237 106.7904 112.0171 110.9819 111.7649 107.2529 107.5055 107.0579 110.5608 110.6921 113.1747 107.2358 107.9898 106.9353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 9 9 21 21 21 16 16 48 48 48 49 49 49 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 7 7 7 12 12 12 25 25 25 7 7 9 9 25 25 1 1 1 8 8 8 26 26 26 9 9 9 27 27 27 28 28 28 8 8 16 16 8 8 8 14 14 14 7 7 31 31 32 32 18 18 18 20 20 20 34 34 34 17 17 17 20 20 20 34 34 34 17 17 18 18 34 34 3 3 3 15 15 15 35 35 35 15 15 15 23 23 23 38 38 38 15 15 15 22 22 22 38 38 38 4 4 17 17 24 24 4 4 4 17 17 17 21 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 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 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 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 9 9 20 20 16 16 16 21 21 17 17 17 19 19 19 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 8 10 26 5 15 12 36 37 6 19 15 19 35 17 21 24 9 12 25 9 12 25 10 29 30 10 29 30 14 31 32 14 31 32 1 10 26 1 10 26 1 10 26 14 16 14 16 14 16 11 27 28 11 27 28 11 27 28 7 29 30 7 29 30 7 29 30 13 33 13 33 2 36 37 2 36 37 12 33 12 33 12 33 3 19 35 3 19 35 3 19 35 22 23 38 22 23 38 22 23 38 1 5 1 5 1 5 4 21 24 4 21 24 4 21 24 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 6 2 6 2 6 45 46 47 45 46 47 45 46 47 -116.8294 129.9727 5.8402 -13.8281 165.559 162.7778 41.554 -76.4159 2.9888 -179.8217 -51.9064 76.8506 -169.518 170.0239 46.1671 -70.7725 10.9303 132.1974 -108.1604 -112.8786 8.3885 128.0307 -1.3073 -125.496 117.9093 117.0767 -7.112 -123.7067 -8.0046 -126.3845 115.2388 -127.281 114.339 -4.0376 -130.8659 -16.3752 109.6677 112.6973 -132.812 -6.7691 -12.745 101.7457 -132.2114 -5.827 174.0602 111.8172 -68.2956 -123.5118 56.3754 127.2521 7.1515 -110.4127 15.2629 -104.8377 137.5981 -111.166 128.7335 11.1692 -8.8854 116.076 -125.0884 110.3922 -124.6464 -5.8108 -131.1237 -6.1624 112.6733 0.7226 179.8258 -179.1548 -0.0516 -21.3916 96.766 -137.4992 158.4743 -83.3681 42.3667 4.6687 -174.5157 119.9022 -59.2821 -119.9161 60.8996 -70.3386 162.7135 43.699 53.7266 -73.2212 167.7643 171.1463 44.1984 -74.8161 171.9378 -65.631 53.1729 46.5566 168.9878 -72.2083 -70.4823 51.9489 170.7528 -62.1565 117.17 62.0318 -118.6418 -179.7769 -0.4505 178.2157 -65.0031 59.1219 -52.4123 64.3689 -171.5061 67.5362 -175.6826 -51.5576 54.3452 174.0421 -66.728 -68.0721 51.6248 170.8547 172.1126 -68.1905 51.0394 -63.1897 176.9612 57.5284 59.4442 -60.405 -179.8377 179.1363 59.2871 -60.1456 156.1085 -26.7897 41.3174 -141.5808 -84.6482 92.4536 -164.5434 -45.8605 74.1658 -50.3145 68.3684 -171.6053 79.0205 -162.2966 -42.2703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18915 NPrTT= 95845 LenC2= 16988 LenP2D= 53434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00257 0.00314 0.00348 0.00364 0.00451 0.00477 0.00728 0.00773 0.00926 0.00967 0.01065 0.01197 0.01401 0.01564 0.01648 0.02140 0.02548 0.02619 0.02935 0.03082 0.03602 0.03678 0.03946 0.04228 0.04485 0.04690 0.04776 0.04854 0.04920 0.05166 0.05267 0.05372 0.05417 0.05448 0.05514 0.05580 0.05608 0.05627 0.05663 0.05756 0.05942 0.06049 0.06133 0.06277 0.06545 0.06658 0.06692 0.06868 0.07018 0.07363 0.07465 0.07978 0.08063 0.08588 0.09088 0.09196 0.10002 0.11019 0.11323 0.11694 0.13703 0.14059 0.15093 0.15904 0.15913 0.15974 0.16001 0.16001 0.16006 0.16009 0.16019 0.16040 0.16201 0.16616 0.16714 0.17218 0.17362 0.18349 0.18626 0.19451 0.20322 0.20715 0.21568 0.22762 0.23324 0.23997 0.24546 0.24725 0.25060 0.26091 0.26422 0.27413 0.27545 0.27845 0.28095 0.28713 0.28865 0.29425 0.29754 0.29907 0.30315 0.30494 0.30663 0.30964 0.31026 0.31136 0.31421 0.31638 0.32226 0.32330 0.32575 0.32661 0.32743 0.32774 0.32977 0.33087 0.33318 0.33470 0.33779 0.33822 0.33949 0.34080 0.34098 0.34103 0.34122 0.34145 0.34178 0.34865 0.35616 0.36454 0.38194 0.41496 0.44770 0.47088 0.47500 0.49404 0.50548 0.53596 0.90435 1.01347 RFO step: Lambda=-1.18638392D-07. 1 2 3 0.00152065 0.00000139 0.00000000 0.00000123 0.00000085 0.00000085 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 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0.00061 0.00057 0.00056 0.00057 0.00054 0.00052 0.00148 0.00149 0.00118 0.00119 0.00127 0.00128 0.00024 0.00029 0.00021 0.00044 0.00049 0.00041 0.00028 0.00034 0.00025 2.81124 2.68591 2.84389 2.61097 2.74765 1.88445 2.77929 1.88494 2.36101 2.37486 2.83609 2.81843 2.81700 2.94761 2.87906 2.09721 2.90748 2.08670 2.92773 2.08738 2.08293 2.11052 2.08835 2.56511 2.83743 2.87750 2.09714 2.10585 2.06806 2.95916 2.96874 2.87995 2.08997 2.09227 2.08498 2.98281 2.08604 2.92525 2.92308 2.09315 2.91043 2.92023 2.09126 2.08842 2.08906 2.09140 2.08893 2.08540 2.08082 2.08493 2.08682 2.05376 2.02072 1.89149 1.87879 1.91129 1.91058 2.05998 1.83105 1.82408 1.95277 2.05136 1.88118 1.92203 1.92806 1.93518 1.88712 1.80073 1.95159 1.96109 1.78562 1.90820 1.97367 1.92960 1.96794 1.89672 1.81841 1.94512 1.94988 1.92486 1.94936 1.87715 1.92555 2.12925 2.22794 1.81935 1.95134 1.94138 1.94099 1.95006 1.86271 1.94427 2.19906 2.13985 1.95615 1.95632 1.86574 1.92947 1.89607 1.85514 1.86448 1.86027 1.90060 1.96110 1.97495 1.89792 1.97459 1.97973 1.84031 2.00093 1.86296 1.78215 1.93022 1.94284 1.87683 1.92114 1.89733 1.89404 1.81925 1.86877 1.92223 2.02848 1.91857 1.90311 2.13156 1.93669 2.21494 2.15945 1.97797 2.14536 1.93775 1.92413 1.95681 1.88334 1.88188 1.87721 1.93948 1.91642 1.96287 1.88219 1.88801 1.87187 1.93042 1.89210 1.92899 1.89773 1.92123 1.89245 -1.82352 2.47435 0.31723 -0.13343 3.00741 2.86861 0.76864 -1.27601 0.14053 -3.03107 -0.64299 1.67473 -2.67270 2.42194 0.26303 -1.80398 0.07634 2.24524 -1.95852 -2.20732 -0.03841 2.04101 0.35052 -1.72496 2.45773 2.55135 0.47586 -1.62463 0.02361 -2.07490 2.12774 -2.17756 2.00712 -0.07343 -2.54392 -0.47468 1.63666 1.72258 -2.49137 -0.38003 -0.46044 1.60879 -2.56305 0.04056 -3.07130 2.06106 -1.05080 -2.05953 1.11180 2.74474 0.69883 -1.41689 0.68047 -1.36544 2.80202 -1.42440 2.81288 0.69715 -0.63857 1.45067 -2.74613 1.39195 -2.80200 -0.71561 -2.76405 -0.67481 1.41158 -0.02734 3.11143 3.08240 -0.06201 -0.54300 1.49108 -2.63432 2.63381 -1.61529 0.54249 0.00248 -3.13640 2.10793 -1.03095 -2.09582 1.04848 -1.11536 2.86043 0.90090 1.06614 -1.24126 3.08240 3.09221 0.78481 -1.17471 3.08230 -1.05942 1.01304 0.88607 3.02753 -1.18319 -1.14323 0.99823 3.07070 -1.10722 2.03358 1.08892 -2.05348 -3.13969 0.00110 2.80085 -1.43063 0.74106 -1.17739 0.87433 3.04602 0.82965 2.88137 -1.23013 1.05248 3.13865 -1.05370 -1.10159 0.98458 3.07542 3.10923 -1.08779 1.00305 -0.95485 -3.03569 1.16468 1.19183 -0.88901 -2.97183 -3.01697 1.18538 -0.89745 2.97601 -0.19531 0.95181 -2.21951 -1.22779 1.88408 -3.02401 -0.94488 1.12699 -1.02911 1.05003 3.12189 1.21339 -2.99066 -0.91880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.008134 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.873910e-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 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 15 16 16 17 17 18 18 18 19 19 22 22 22 23 23 23 24 24 24 9 20 16 21 17 48 19 49 20 21 8 11 13 9 12 25 10 26 11 27 28 29 30 14 16 14 31 32 33 17 18 20 34 36 37 19 35 22 23 38 21 24 39 40 41 42 43 44 45 46 47 1.4876 1.4213 1.5048 1.3817 1.454 0.9973 1.4707 0.9974 1.2494 1.2567 1.5008 1.4915 1.4907 1.5598 1.5235 1.1098 1.5386 1.1042 1.5493 1.1046 1.1022 1.1168 1.1051 1.3574 1.5015 1.5227 1.1097 1.1144 1.0944 1.5659 1.5711 1.524 1.106 1.1072 1.1033 1.5785 1.1039 1.5479 1.5468 1.1077 1.5401 1.5453 1.1066 1.1051 1.1055 1.1067 1.1054 1.1035 1.1011 1.1033 1.1043 -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 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 9 16 17 19 8 8 11 7 7 7 9 9 12 1 1 1 8 8 10 9 9 9 11 11 27 7 7 7 10 10 29 8 8 14 7 7 7 14 14 31 12 12 13 17 17 17 18 18 20 2 2 2 12 12 36 3 3 3 15 15 19 15 15 15 22 22 23 4 4 4 17 17 21 1 1 5 2 2 6 18 18 18 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46 1 2 3 4 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 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 21 48 49 11 13 13 9 12 25 12 25 25 8 10 26 10 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 16 16 14 31 32 31 32 32 13 33 33 18 20 34 20 34 34 12 36 37 36 37 37 15 19 35 19 35 35 22 23 38 23 38 38 17 21 24 21 24 24 5 15 15 6 19 19 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.6805 115.7784 108.3836 107.6539 109.5147 109.4748 118.0226 104.9068 104.5067 111.8871 117.533 107.7792 110.1375 110.477 110.869 108.1261 103.1804 111.8154 112.3582 102.3161 109.3319 113.0754 110.5576 112.7546 108.6746 104.2008 111.4357 111.716 110.2837 111.6927 107.5544 110.3289 122.0089 127.6365 104.2362 111.8012 111.2343 111.2204 111.7236 106.7277 111.4013 125.9923 122.6061 112.0881 112.0994 106.9046 110.5358 108.6312 106.2865 106.8311 106.597 108.8906 112.3625 113.15 108.7402 113.1466 113.438 105.4414 114.6373 106.7415 102.0952 110.5887 111.3195 107.533 110.071 108.7088 108.5266 104.2177 107.0719 110.1496 116.2328 109.929 109.0328 122.1283 110.9624 126.9092 123.7247 113.3261 122.9258 111.0228 110.2439 112.1156 107.909 107.8237 107.5584 111.1218 109.8003 112.4682 107.8421 108.1766 107.2488 110.6034 108.4125 110.526 108.7283 110.0762 108.4302 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 9 9 21 21 21 16 16 48 48 48 49 49 49 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 7 7 7 12 12 12 25 25 25 7 7 9 9 25 25 1 1 1 8 8 8 26 26 26 9 9 9 27 27 27 28 28 28 8 8 16 16 8 8 8 14 14 14 7 7 31 31 32 32 18 18 18 20 20 20 34 34 34 17 17 17 20 20 20 34 34 34 17 17 18 18 34 34 3 3 3 15 15 15 35 35 35 15 15 15 23 23 23 38 38 38 15 15 15 22 22 22 38 38 38 4 4 17 17 24 24 4 4 4 17 17 17 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 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 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 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 9 9 20 20 16 16 16 21 21 17 17 17 19 19 19 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 24 24 8 10 26 5 15 12 36 37 6 19 15 19 35 17 21 24 9 12 25 9 12 25 10 29 30 10 29 30 14 31 32 14 31 32 1 10 26 1 10 26 1 10 26 14 16 14 16 14 16 11 27 28 11 27 28 11 27 28 7 29 30 7 29 30 7 29 30 13 33 13 33 2 36 37 2 36 37 12 33 12 33 12 33 3 19 35 3 19 35 3 19 35 22 23 38 22 23 38 22 23 38 1 5 1 5 1 5 4 21 24 4 21 24 4 21 24 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 6 2 6 2 6 45 46 47 45 46 47 45 46 -104.4738 141.7696 18.1853 -7.6374 172.2947 164.3751 44.0478 -73.1022 8.0361 -173.6837 -36.8341 95.9681 -153.1352 138.8843 15.1864 -103.2424 4.4407 128.7035 -112.1411 -126.4052 -2.1424 117.013 20.0045 -98.9112 140.7478 146.1123 27.1965 -93.1444 1.2936 -118.9497 121.8412 -124.8335 114.9231 -4.286 -145.7806 -27.2258 93.7427 98.6822 -142.7629 -21.7945 -26.409 92.1459 -146.8857 2.2886 -176.0027 118.0445 -60.2468 -118.043 63.6656 157.2512 40.0259 -81.1921 38.9698 -78.2556 160.5265 -81.629 161.1457 39.9277 -36.5279 83.1699 -157.2867 79.8163 -160.4859 -40.9425 -158.3044 -38.6066 80.9368 -1.5678 178.2691 176.6025 -3.5605 -31.0383 85.5222 -150.8544 150.985 -92.4544 31.169 0.1797 -179.6637 120.8126 -59.0308 -120.0395 60.1172 -63.9096 163.8717 51.6197 61.0765 -71.1422 176.6058 177.1643 44.9456 -67.3065 176.4788 -60.8282 57.9228 50.6346 173.3276 -67.9213 -65.6178 57.0753 175.8263 -63.4183 116.5098 62.4195 -117.6524 -179.8793 0.0488 160.5001 -81.9531 42.4752 -67.4197 50.127 174.5553 47.5651 165.1118 -70.4599 60.2822 179.811 -60.3908 -63.1356 56.3932 176.1915 178.1203 -62.3508 57.4474 -54.7384 -173.9595 66.7042 68.2518 -50.9693 -170.3056 -172.8926 67.8863 -51.45 170.428 -11.2761 54.467 -127.2371 -70.4199 107.8761 -173.2766 -54.154 64.5597 -58.9889 60.1338 178.8475 69.5056 -171.3717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:22,23,24,14,10,13,11,16,18,12,9,15,8,17,20,21,19,7,3,5,6,4,2,1/E:(1,2)/CRV:4.3,10.3,15.3,16.3,20.1,21.1/rA:49OOOOO1O1NCCCCC3CC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;;s2s12;s3s15;s15;s4s17;s1s5s15;s2s6s19;s18;s18;s19;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s17;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.048906 0.000000 2.675374 2.749032 0.000000 4.608502 3.568703 3.603091 0.000000 2.260140 3.370449 4.051275 3.948066 0.000000 4.565406 2.261908 4.305175 2.735114 3.671327 0.000000 3.519513 4.152906 4.683675 7.325782 5.119999 6.227984 0.000000 2.383628 2.716581 3.510628 5.837225 3.839503 4.780928 1.510139 0.000000 1.460798 3.225295 3.733954 5.624822 2.727532 4.871336 2.471812 1.550565 0.000000 2.423815 4.694789 4.721992 6.972389 3.858455 6.398298 2.477815 2.467122 1.529853 0.000000 3.530392 5.114425 5.281909 7.908608 5.134892 7.061743 1.500185 2.433650 2.458828 1.542843 0.000000 3.434764 2.355422 4.250766 5.839037 4.143784 4.113368 2.412147 1.516962 2.560964 3.679541 3.555181 0.000000 4.669041 4.606674 5.799224 8.048399 5.832862 6.464237 1.511902 2.418074 3.426845 3.578008 2.539949 2.353338 0.000000 4.551114 3.640142 5.469479 7.152173 5.274839 5.238889 2.410279 2.353501 3.421262 4.148489 3.590446 1.342025 1.511941 0.000000 2.372320 3.511150 2.486341 2.793807 2.453137 4.075765 5.744884 4.423365 3.731622 4.731953 5.891037 5.087143 6.817229 6.386933 0.000000 3.707620 1.473238 4.091029 4.773306 3.786052 2.703768 3.829046 2.616082 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2.602014 0.000000 3.888442 2.442570 2.536052 1.470720 3.819934 2.460729 6.350337 4.871376 4.910794 6.230299 7.092993 4.818235 7.033366 6.121126 2.646603 3.827111 1.578487 4.014149 0.000000 1.421338 2.948957 3.050191 3.923802 1.249405 3.674997 4.765424 3.448816 2.489516 3.709769 4.881360 3.925123 5.712329 5.192902 1.523986 3.562094 2.563242 2.543728 3.250776 0.000000 3.690318 1.381722 3.350207 2.421717 3.157280 1.256723 5.587245 4.117647 4.305085 5.782200 6.421978 3.675885 6.024457 4.923663 3.145316 2.445853 2.648115 4.691139 1.540069 3.020459 0.000000 3.433683 5.772006 4.492377 5.340329 3.515527 6.123859 6.935182 5.906271 4.579007 5.029440 6.533786 6.709966 8.114639 7.893310 2.564131 6.480644 3.964252 1.547946 5.201296 2.921600 5.577256 0.000000 4.423397 5.924993 3.744017 4.333373 4.836298 6.147486 8.007014 6.794022 5.885584 6.500570 7.959072 7.542994 9.216947 8.857190 2.574484 7.088453 3.090994 1.546828 4.413678 3.913653 5.445849 2.536191 0.000000 4.885497 3.035702 2.869284 2.473219 5.222995 3.410268 6.774230 5.402208 5.795955 7.012222 7.714499 5.316356 7.385591 6.499470 3.982467 4.443869 2.557831 5.152275 1.545318 4.574623 2.512376 6.496372 5.371957 0.000000 2.504606 2.638048 3.216965 5.761806 4.119834 4.917965 2.173916 1.109789 2.172998 2.922330 3.154293 2.171843 3.188393 3.098984 4.363146 2.971157 4.055943 5.145150 4.370877 3.526626 3.901587 5.896573 6.381879 4.678357 0.000000 2.110560 3.585374 4.704859 6.103878 2.307670 4.853512 2.983373 2.220949 1.104234 2.208889 2.850273 2.730723 3.743758 3.544242 4.028062 3.212519 4.774152 4.715543 5.190915 2.526452 4.367981 4.641427 6.229674 6.243984 3.051944 0.000000 2.593263 5.012359 4.361578 7.351240 4.647889 6.934675 2.817055 2.802833 2.170854 1.104584 2.195987 4.295993 4.284794 4.924813 4.844533 5.239419 5.206486 4.795713 6.189204 3.968080 5.987906 5.015662 6.173226 6.826311 2.879960 3.089711 0.000000 2.963371 5.565244 5.460259 7.801030 4.233820 7.113045 3.367187 3.413279 2.216215 1.102237 2.221788 4.606338 4.553861 5.129167 5.114141 5.470913 5.921394 5.047920 6.835355 3.961202 6.411616 4.733444 6.544755 7.765546 3.965262 2.489614 1.792962 0.000000 4.277906 5.683779 6.617435 8.753273 5.167319 7.370261 2.165506 3.049964 2.848010 2.201669 1.116819 3.769390 2.671892 3.611066 6.619163 5.032668 7.153636 7.005849 7.638745 5.228610 6.808882 6.863693 8.532508 8.378239 3.966578 2.862795 3.100335 2.459526 0.000000 4.540291 6.154205 6.408958 9.185224 6.100950 8.163688 2.160009 3.327608 3.374524 2.210742 1.105112 4.461577 3.114168 4.371119 6.960931 5.832104 7.267429 7.137476 7.936772 5.799407 7.368902 7.205088 8.571819 8.452587 3.825793 3.914087 2.453940 2.728152 1.792501 0.000000 5.667865 5.313859 6.872625 8.952561 6.668630 7.278875 2.163908 3.201656 4.458090 4.524106 3.273728 3.140307 1.109734 2.184790 7.791318 4.551636 7.636867 8.595066 7.616935 6.607575 6.671746 9.014694 9.954200 7.764846 3.675088 4.791558 4.899038 5.408473 3.519030 3.528925 0.000000 5.389045 5.530104 7.239750 9.060738 6.024326 7.229157 2.160437 3.219704 3.956385 3.948222 2.611375 3.144213 1.114410 2.194674 7.590689 4.528986 7.792589 8.339096 7.861391 6.207551 6.785354 8.457275 9.811774 8.340343 4.112044 3.940297 4.671564 4.560701 2.279909 3.105265 1.784748 0.000000 5.609168 4.231924 6.852713 7.762316 5.649188 5.528312 3.427415 3.428371 4.548436 5.360432 4.559800 2.187729 2.304794 1.094368 7.215690 2.933902 7.132829 8.384766 6.659916 5.988118 5.341377 8.757872 9.700734 6.980871 4.099053 4.401983 6.013106 6.123899 4.457888 5.328587 2.694270 2.710274 0.000000 3.345834 3.919839 3.432228 2.588543 2.585233 3.591350 6.792085 5.389103 4.596590 5.748552 6.983375 5.655309 7.687927 6.980845 1.105974 4.858703 2.163889 2.191259 2.740236 2.119215 3.188632 2.835305 2.777968 4.212264 5.241344 4.590851 5.842073 5.912477 7.343783 7.865178 8.530458 8.241647 7.646489 0.000000 3.957776 4.063284 2.046299 2.415407 4.452241 4.385299 7.063655 5.683048 5.348378 6.333737 7.503951 6.136431 8.075632 7.475545 2.160189 5.476560 1.103866 2.729405 2.107215 3.482697 3.486863 4.192404 2.614974 2.772357 5.051274 5.808978 6.026364 6.783540 8.173547 8.199747 8.669532 8.873731 8.205873 2.497635 0.000000 3.648856 2.107650 4.916712 4.786488 2.637844 2.535970 4.326821 3.156816 3.349557 4.822670 5.061533 2.178416 4.370607 3.141636 4.345133 1.107177 4.560364 5.721882 4.017500 3.240643 2.577236 6.059009 6.918692 4.941578 3.667196 2.905220 5.463766 5.358944 5.077420 6.131141 5.227910 4.839270 3.440495 4.474486 5.594207 0.000000 4.727520 2.134707 5.264974 5.184406 4.278755 2.858204 4.554208 3.537044 4.391142 5.758258 5.695245 2.185085 4.273400 2.821224 5.432369 1.103331 5.135574 6.873563 4.249205 4.576136 2.819376 7.488440 7.940260 4.621345 3.776083 4.263528 6.242950 6.519651 5.849118 6.646480 4.809119 4.963837 2.799185 5.635121 6.116520 1.796695 0.000000 2.678582 4.964180 2.732603 4.906159 3.972113 5.929283 6.065309 5.023732 4.062756 4.443047 5.910492 6.048788 7.383692 7.268930 2.177982 5.979765 2.794834 1.107653 4.333856 2.823040 5.004853 2.173239 2.169883 5.255685 4.643779 4.616860 4.021785 4.556813 6.565508 6.446793 8.097716 7.952618 8.223944 3.085570 3.006665 5.938235 6.961876 0.000000 4.108715 6.040202 5.111554 5.169279 3.535243 5.968036 7.618094 6.511172 5.202441 5.827447 7.271797 7.113633 8.683473 8.310011 2.821504 6.690022 4.296418 2.202233 5.308993 3.246451 5.631893 1.106636 2.819767 6.711218 6.569341 5.071221 5.944206 5.506406 7.492425 8.027128 9.630396 8.992299 9.086209 2.644789 4.458734 6.128282 7.634845 3.102424 0.000000 4.241912 6.767772 5.158705 6.252740 4.581681 7.205892 7.602549 6.693996 5.336485 5.522631 7.060942 7.626542 8.860600 8.773000 3.528793 7.501587 4.782857 2.191196 6.130204 3.951525 6.615385 1.105142 2.752424 7.336259 6.645086 5.473803 5.385530 5.112010 7.418339 7.607036 9.732442 9.171901 9.680911 3.833632 4.862459 7.115773 8.527171 2.527901 1.788334 0.000000 2.905692 5.511791 4.640000 5.756975 3.022049 6.060389 6.146467 5.236295 3.788537 4.149588 5.624113 6.071233 7.297954 7.162852 2.838448 6.005180 4.277501 2.215105 5.428342 2.583690 5.526820 1.105479 3.514832 6.742820 5.394677 3.757694 4.294332 3.747852 5.865213 6.317827 8.238583 7.547507 8.039241 3.240129 4.750019 5.547219 7.060017 2.524476 1.787637 1.783410 0.000000 4.981437 6.134622 4.378756 3.983917 4.884575 5.930487 8.622597 7.328869 6.415138 7.186650 8.620613 7.897874 9.736520 9.232235 2.792421 7.257001 3.397753 2.202561 4.423284 4.175606 5.429457 2.863958 1.106717 5.490397 6.987582 6.604579 6.986285 7.199357 9.105732 9.319822 10.519602 10.309078 9.996462 2.538440 2.860741 6.974391 8.042444 3.098310 2.702778 3.201751 3.886285 0.000000 5.077833 6.911403 4.579627 5.428024 5.620654 7.216417 8.603594 7.500240 6.487316 6.888358 8.399076 8.372517 9.887058 9.652006 3.530377 8.030978 4.123187 2.184730 5.502394 4.713237 6.511024 2.702946 1.105416 6.409635 7.107098 6.849533 6.493247 6.808190 8.973356 8.921467 10.624915 10.431309 10.540915 3.764069 3.644007 7.843262 8.927657 2.555374 3.064171 2.453606 3.727046 1.787860 0.000000 4.692518 5.842741 3.316935 4.134715 5.360736 6.186582 8.098748 6.868342 6.176945 6.813240 8.201978 7.613272 9.307371 8.935023 2.907191 7.149573 2.824842 2.217019 4.125380 4.329297 5.370905 3.510817 1.103532 4.799914 6.292591 6.654611 6.367851 7.012155 8.879789 8.770748 9.949121 10.004052 9.774224 3.227539 2.070367 7.135824 7.929734 2.488543 3.870136 3.734554 4.385791 1.790130 1.778527 0.000000 4.600889 2.830046 2.528735 3.427254 5.356788 3.916243 6.048685 4.783951 5.373977 6.472692 7.060847 4.818807 6.683580 5.931720 4.235367 4.218242 2.791680 5.312332 2.190445 4.615111 2.839110 6.672946 5.703746 1.101124 3.934955 5.965213 6.210172 7.323056 7.805498 7.717095 6.963196 7.694349 6.477917 4.708501 3.189127 4.908461 4.433909 5.193374 7.046568 7.474352 6.804298 6.012579 6.679135 5.106118 0.000000 5.467951 4.055939 3.092996 2.659208 5.909710 4.296413 7.611993 6.259120 6.536255 7.656781 8.471840 6.324243 8.330344 7.526761 4.263166 5.503097 2.768508 5.194937 2.163861 5.147571 3.459757 6.633337 5.103994 1.103293 5.461476 7.039853 7.356026 8.364922 9.191113 9.153098 8.691436 9.292539 8.050955 4.460562 2.534701 5.950049 5.721118 5.302356 6.848166 7.368038 7.038587 5.214648 6.088368 4.366557 1.791610 0.000000 5.694583 3.341236 3.927617 2.774628 5.742933 3.269470 7.283387 5.933462 6.460569 7.759982 8.333513 5.573570 7.697859 6.656953 4.820948 4.541069 3.527628 6.104176 2.191851 5.290748 2.700108 7.372603 6.317412 1.104306 5.297103 6.802688 7.667048 8.535966 8.927469 9.111614 8.034161 8.650143 6.973057 4.889220 3.748023 5.050601 4.458054 6.283796 7.487192 8.265272 7.586279 6.312670 7.380260 5.782635 1.807424 1.790844 0.000000 1.917310 2.861538 0.997257 4.248446 3.687385 4.573466 4.348550 3.124492 3.000050 3.809530 4.817818 4.015172 5.508004 5.241920 2.543870 4.019139 2.005806 3.131807 3.003436 2.560834 3.381537 4.292277 4.128003 3.515816 2.386214 3.822653 3.428073 4.519902 5.624104 5.440595 6.058719 6.326580 6.161168 3.564840 2.842163 4.406229 4.882007 2.638267 4.993880 4.990710 4.205430 4.801652 4.893278 3.923174 3.054987 3.944297 4.480655 0.000000 5.253372 3.680612 4.448544 0.997442 4.248736 2.086066 7.802921 6.309567 6.190538 7.623249 8.486291 5.940092 8.298994 7.172498 3.572645 4.626559 3.178923 4.944729 2.011882 4.175125 2.306956 5.809414 5.116940 2.992529 6.050493 6.144217 7.769326 8.071963 8.836051 9.437174 8.976004 9.003668 7.505762 2.974486 3.365273 4.443809 4.829745 5.616695 5.519075 6.788887 6.124547 4.673251 6.203166 5.041057 3.933795 3.382129 2.976940 4.853390 0.000000 0.3603367 0.2008958 0.1539401 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= 279 280 280 281 281 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 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= 18915 NPrTT= 95845 LenC2= 16878 LenP2D= 52922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1166.86006442753 -1166.81748655604 0.042577871498 -1167.18506782463 -0.367581268594 -1167.16154063668 0.023527187948 -1167.34475078658 -0.183210149900 -1167.37851900370 -0.033768217122 -1167.37904624185 -0.000527238143 -1167.37928069432 -0.000234452476 -1167.37929592602 -0.000015231693 -1167.37917344774 0.000122478273 -1167.37917225033 0.000001197409 -1167.37917459007 -0.000002339737 -1167.37917484054 -0.000000250472 -1167.37917494194 -0.000000101400 -1167.37917494957 -0.000000007627 -1167.37917494973 -0.000000000156 -1167.37917494981 -0.000000000084 -1167.37917494980 0.000000000012 -1167.37917495 18 1.163004718434e+03 -7.553626208816e+03 2.810981977307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21498294e+00 -2.70186539e-02 -8.50922801e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001685529 0.007977067 0.010813556 0.005191256 0.008810441 0.010294591 0.028312723 0.006775432 0.023925592 -0.025827296 -0.002272628 -0.015065612 0.003419838 -0.017258112 -0.069387902 -0.013074363 -0.040536522 -0.052579759 0.000090146 -0.008047594 -0.026897853 0.008139758 -0.001759943 0.011840523 -0.000428099 0.003805813 0.002491861 0.000717570 0.010405085 -0.002776005 0.006681352 0.008055761 0.020088080 0.000049542 0.000904779 0.006921488 0.004535023 -0.002174569 0.017904726 0.009871701 0.009333608 0.005335684 -0.019266399 0.001406732 -0.013659612 -0.002032755 -0.007363966 -0.005779762 -0.008060338 -0.010191838 0.002240334 0.006348282 0.001541765 0.006968232 -0.001520196 0.001169229 -0.003622724 -0.015240405 0.007612987 0.048947171 0.000335741 0.035877562 0.046115812 0.001769503 0.005156913 -0.000649852 -0.002154863 0.000165791 0.004717644 0.004406324 -0.003532742 0.017592498 0.006913380 0.001774001 -0.010668698 0.000705873 0.000333166 0.004778641 -0.000018072 -0.004709942 -0.000883300 0.000657769 -0.000621996 -0.001400190 0.001356564 -0.004153221 0.000201508 0.000439499 0.003175207 -0.006605906 0.003195071 -0.002218925 -0.005591661 0.000951042 0.003925667 -0.001524229 0.003046025 -0.011272966 -0.005359037 0.011089380 0.004214494 0.009407046 0.006202574 -0.006510153 -0.013631447 0.000164052 -0.002251844 0.001823735 0.003602666 0.000531398 -0.004815186 -0.005475624 -0.001400144 -0.005750332 -0.004032594 -0.002990905 -0.004891457 -0.001888811 0.005087423 0.003164484 0.005639814 -0.000033997 -0.001912887 -0.003194703 -0.001722122 -0.006189255 -0.000159784 0.005644252 0.002471901 -0.002320814 -0.001079948 0.003375571 0.001168417 0.000358633 -0.000400756 -0.003815310 0.003671991 -0.000891936 0.000877176 -0.005597702 -0.004690953 -0.017490644 0.000810939 0.004642997 0.001808537 -0.000824356 -0.000437365 0.069387902 0.012744254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.41411374682 -1167.41413084490 -0.000017098082 -1167.41412962622 0.000001218682 -1167.41413105117 -0.000001424959 -1167.41413109922 -0.000000048042 -1167.41413110546 -0.000000006240 -1167.41413110745 -0.000000001997 -1167.41413110757 -0.000000000116 -1167.41413110763 -0.000000000062 -1167.41413111 9 1.161905064489e+03 -7.482611686253e+03 2.775986845727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825987 -18.822370 -18.779638 -18.775864 -18.758382 -18.752082 -13.998599 -10.041178 -10.040908 -9.977919 -9.974526 -9.973875 -9.962483 -9.945757 -9.937321 -9.936084 -9.928380 -9.925971 -9.919137 -9.915849 -9.913801 -9.885467 -9.885456 -9.883821 -1.029437 -1.019158 -0.954817 -0.947280 -0.931992 -0.920976 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57.380007 57.394374 57.391634 80.071667 105.848281 105.846229 105.840303 105.846090 105.842375 105.838105 1.161905064489D+03 PT10402.600S Fri Oct 6 08:25:48 2017 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.291338 -0.281720 -0.419059 -0.463310 -0.203039 -0.198892 -0.131573 -0.282690 -0.055877 -0.510319 -0.402978 0.433742 -0.401059 -0.458303 -0.204363 -0.417780 -0.249249 -0.033857 0.187222 0.205366 0.185124 -0.757162 -0.734270 -0.769122 0.264739 0.275424 0.253057 0.240453 0.204416 0.232674 0.233166 0.203051 0.266763 0.288440 0.227700 0.262071 0.246138 0.242188 0.225602 0.217832 0.233767 0.218896 0.219966 0.220589 0.263675 0.245561 0.223590 0.381038 0.363711 0.00000 -18.75208 -13.99860 -10.04118 -10.04091 -9.97792 -9.97453 -9.97387 -9.96248 -9.94576 -9.93732 -9.93608 -9.92838 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13239 0.85928 0.94232 0.92281 0.99099 1.24479 1.18182 0.19740 0.46128 0.38632 1.13240 0.85924 0.94869 0.91419 0.98233 1.24892 1.18503 0.15329 0.45715 0.38893 1.13231 0.85948 0.94061 0.91683 1.04344 1.29720 1.10975 0.24716 0.49601 0.39743 1.13234 0.85944 0.94168 0.92755 1.07723 1.25626 1.10723 0.38698 0.45772 0.33052 1.13252 0.85912 0.97294 0.87554 1.29231 1.02918 1.05853 0.41895 0.36505 0.23190 1.13254 0.85914 0.97457 0.86817 1.28938 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319410 -0.270170 -0.440224 -0.476965 -0.236027 -0.241129 -0.135794 -0.266834 -0.023168 -0.495960 -0.376855 0.436406 -0.400261 -0.448394 -0.271105 -0.429840 -0.187319 -0.028459 0.172721 0.254972 0.167200 -0.728755 -0.727000 -0.703445 0.263463 0.259044 0.236981 0.240094 0.185646 0.231516 0.232720 0.201135 0.256889 0.274486 0.262034 0.274899 0.245755 0.233349 0.217473 0.215628 0.231689 0.216389 0.214728 0.231798 0.252865 0.237698 0.216905 0.373992 0.368638 0.00000 1.53746866e+00 6.25505369e-01 -2.31724393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9079 1.5899 -0.5890 4.2598 -133.8202 -134.4198 -156.1799 -5.5421 -5.2876 -1.4611 7.6531 7.0535 -14.7066 -5.5421 -5.2876 -1.4611 98.9288 -3.9377 -31.3474 26.0566 10.9347 -34.1133 11.6921 -3.7935 -3.4484 8.0517 -5856.4659 -2929.1086 -1040.2985 -56.6700 56.1821 27.4515 1.6480 101.8681 -1.6721 -1406.6040 -1161.5841 -672.9875 23.4662 4.9711 26.8304 0 -1167.4141311 8.102E-9 2.042E-5 5.6898831,5.2441178,-10.9340009,-4.1204463,-3.9311673,-1.0863065 C01 [X(C17H25N1O6)] 1.5374687 0.6255054 -0.2317244 @ -0.000027546 -0.000030926 0.000013700 -0.000023907 0.000001992 0.000009870 0.000016185 0.000015949 -0.000050216 0.000010457 -0.000011394 0.000034277 0.000009805 -0.000008184 -0.000016555 -0.000007703 0.000025935 0.000013032 -0.000030300 0.000005516 -0.000047729 0.000053696 0.000060330 -0.000029154 0.000018458 0.000019228 -0.000020996 0.000039916 -0.000033856 0.000016396 -0.000037910 -0.000051288 0.000029525 0.000025090 -0.000018862 0.000002939 -0.000023751 0.000026615 0.000025838 -0.000013348 -0.000009999 0.000004653 -0.000007270 0.000017136 0.000014487 0.000001826 0.000013946 -0.000010083 0.000032748 0.000012996 -0.000038369 0.000011967 -0.000007136 0.000016062 -0.000065568 -0.000006532 0.000046367 0.000049550 -0.000002627 0.000043891 0.000046087 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-0.000047290 -0.000031194 -0.000008115 0.000005051 0.000007977 -0.000021075 314.1849999999998 AuxInfo=1/0/N:22,23,24,14,10,13,11,16,18,12,9,15,8,17,20,21,19,7,3,5,6,4,2,1/E:(1,2)/CRV:4.3,10.3,15.3,16.3,20.1,21.1/rA:49OOOOO1O1NCCCCC3CC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;;s2s12;s3s15;s15;s4s17;s1s5s15;s2s6s19;s18;s18;s19;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s17;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000180203 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H25NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:22,23,24,14,10,13,11,16,18,12,9,15,8,17,20,21,19,7,3,5,6,4,2,1/E:(1,2)/CRV:4.3,10.3,15.3,16.3,20.1,21.1/rA:49OOOOO1O1NCCCCC3CC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;;s2s12;s3s15;s15;s4s17;s1s5s15;s2s6s19;s18;s18;s19;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s17;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1666.inp" -scrdir="/scratch/" chk=000180203-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 000180203 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000042 0.099459 0.019900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.239609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2377.3056121058 290 676 290 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 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 0 314.1849999999998 AuxInfo=1/0/N:22,23,24,14,10,13,11,16,18,12,9,15,8,17,20,21,19,7,3,5,6,4,2,1/E:(1,2)/CRV:4.3,10.3,15.3,16.3,20.1,21.1/rA:49OOOOO1O1NCCCCC3CC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;;s2s12;s3s15;s15;s4s17;s1s5s15;s2s6s19;s18;s18;s19;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s17;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093821 0.000000 2.768195 3.158395 0.000000 4.892725 3.667349 3.706531 0.000000 2.338814 3.177997 4.187448 4.284844 0.000000 4.578358 2.327373 4.557933 2.688701 3.398964 0.000000 3.670294 4.275626 5.280206 7.654860 4.985523 6.344471 0.000000 2.503930 2.844095 4.026448 6.156793 3.742524 4.931369 1.500826 0.000000 1.487622 3.364680 3.957961 5.995374 2.793366 5.049191 2.426942 1.559843 0.000000 2.492196 4.793009 4.793127 7.337455 4.106954 6.579645 2.399745 2.427936 1.538600 0.000000 3.722812 5.238219 5.809299 8.297809 5.078564 7.149685 1.491513 2.443895 2.405120 1.549314 0.000000 3.476959 2.414061 4.747294 6.013446 3.842550 4.204733 2.391460 1.523512 2.636525 3.758948 3.523155 0.000000 4.843127 4.703429 6.377203 8.304938 5.679968 6.581014 1.490711 2.442639 3.538006 3.726140 2.556567 2.381068 0.000000 4.651699 3.686428 6.002565 7.308043 4.999228 5.315742 2.378484 2.366541 3.544892 4.309391 3.565917 1.357399 1.522678 0.000000 2.427469 3.518547 2.521147 3.036629 2.484056 3.878247 5.969714 4.605382 3.813048 4.868367 6.143679 5.107454 6.991004 6.439874 0.000000 3.652754 1.504837 4.521349 4.851771 3.320374 2.756451 3.832529 2.645909 3.321262 4.739042 4.838010 1.501543 3.846793 2.566400 4.552040 0.000000 3.002669 3.046664 1.454005 2.407280 3.549110 3.668337 6.033961 4.621273 4.324414 5.412676 6.516135 5.046569 7.008098 6.390784 1.565908 4.426665 0.000000 2.965286 4.923218 3.104511 4.290912 3.536926 5.445835 6.593808 5.421020 4.390175 5.014253 6.477764 6.231527 7.804587 7.507483 1.571060 5.924062 2.602014 0.000000 3.888442 2.442570 2.536052 1.470720 3.819935 2.460729 6.350337 4.871377 4.910795 6.230299 7.092993 4.818236 7.033366 6.121126 2.646603 3.827111 1.578487 4.014149 0.000000 1.421338 2.948956 3.050190 3.923802 1.249406 3.674997 4.765424 3.448816 2.489515 3.709769 4.881360 3.925123 5.712328 5.192902 1.523987 3.562095 2.563243 2.543729 3.250776 0.000000 3.690318 1.381723 3.350207 2.421718 3.157280 1.256723 5.587245 4.117647 4.305086 5.782201 6.421978 3.675885 6.024457 4.923662 3.145317 2.445853 2.648115 4.691140 1.540069 3.020459 0.000000 3.433683 5.772006 4.492376 5.340328 3.515527 6.123858 6.935182 5.906272 4.579007 5.029440 6.533786 6.709967 8.114638 7.893309 2.564130 6.480644 3.964252 1.547946 5.201295 2.921600 5.577256 0.000000 4.423397 5.924993 3.744018 4.333373 4.836298 6.147486 8.007015 6.794023 5.885584 6.500571 7.959072 7.542994 9.216947 8.857190 2.574484 7.088454 3.090994 1.546828 4.413678 3.913654 5.445849 2.536190 0.000000 4.885496 3.035702 2.869283 2.473219 5.222996 3.410267 6.774230 5.402208 5.795955 7.012222 7.714499 5.316356 7.385591 6.499469 3.982467 4.443869 2.557831 5.152275 1.545318 4.574623 2.512376 6.496372 5.371957 0.000000 2.504606 2.638048 3.216965 5.761806 4.119835 4.917965 2.173916 1.109789 2.172999 2.922331 3.154293 2.171843 3.188392 3.098984 4.363146 2.971158 4.055944 5.145150 4.370878 3.526627 3.901587 5.896573 6.381880 4.678357 0.000000 2.110561 3.585374 4.704859 6.103879 2.307671 4.853512 2.983373 2.220949 1.104234 2.208889 2.850272 2.730723 3.743757 3.544242 4.028062 3.212519 4.774153 4.715544 5.190915 2.526452 4.367981 4.641427 6.229675 6.243984 3.051944 0.000000 2.593262 5.012358 4.361577 7.351240 4.647889 6.934674 2.817055 2.802832 2.170853 1.104584 2.195987 4.295993 4.284793 4.924812 4.844533 5.239419 5.206486 4.795713 6.189204 3.968079 5.987905 5.015662 6.173226 6.826311 2.879960 3.089711 0.000000 2.963372 5.565244 5.460260 7.801031 4.233820 7.113046 3.367187 3.413279 2.216215 1.102238 2.221788 4.606338 4.553861 5.129166 5.114141 5.470914 5.921394 5.047921 6.835356 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1.114410 2.194674 7.590689 4.528986 7.792589 8.339096 7.861392 6.207550 6.785354 8.457275 9.811774 8.340343 4.112044 3.940297 4.671565 4.560701 2.279908 3.105265 1.784748 0.000000 5.609168 4.231925 6.852713 7.762317 5.649188 5.528313 3.427415 3.428370 4.548436 5.360432 4.559800 2.187729 2.304794 1.094368 7.215690 2.933901 7.132829 8.384767 6.659917 5.988118 5.341376 8.757871 9.700734 6.980871 4.099053 4.401982 6.013105 6.123899 4.457887 5.328587 2.694270 2.710274 0.000000 3.345834 3.919839 3.432228 2.588543 2.585233 3.591349 6.792085 5.389104 4.596591 5.748553 6.983376 5.655310 7.687927 6.980844 1.105975 4.858703 2.163890 2.191259 2.740235 2.119216 3.188632 2.835305 2.777968 4.212264 5.241344 4.590852 5.842073 5.912478 7.343784 7.865178 8.530458 8.241647 7.646490 0.000000 3.957775 4.063284 2.046299 2.415408 4.452241 4.385298 7.063655 5.683048 5.348378 6.333737 7.503951 6.136431 8.075632 7.475545 2.160189 5.476560 1.103866 2.729405 2.107215 3.482697 3.486863 4.192403 2.614974 2.772357 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1.105479 3.514831 6.742820 5.394678 3.757694 4.294332 3.747853 5.865214 6.317827 8.238583 7.547507 8.039241 3.240129 4.750019 5.547218 7.060018 2.524476 1.787636 1.783410 0.000000 4.981437 6.134622 4.378756 3.983917 4.884575 5.930487 8.622596 7.328869 6.415138 7.186651 8.620613 7.897874 9.736520 9.232235 2.792421 7.257002 3.397752 2.202560 4.423284 4.175606 5.429457 2.863958 1.106717 5.490396 6.987582 6.604580 6.986285 7.199357 9.105732 9.319822 10.519602 10.309078 9.996462 2.538440 2.860741 6.974391 8.042444 3.098310 2.702779 3.201750 3.886285 0.000000 5.077833 6.911403 4.579627 5.428024 5.620654 7.216417 8.603594 7.500240 6.487316 6.888358 8.399076 8.372517 9.887057 9.652006 3.530377 8.030978 4.123186 2.184730 5.502394 4.713237 6.511024 2.702946 1.105416 6.409635 7.107098 6.849533 6.493247 6.808190 8.973356 8.921466 10.624915 10.431309 10.540915 3.764069 3.644006 7.843261 8.927657 2.555374 3.064171 2.453606 3.727046 1.787860 0.000000 4.692517 5.842740 3.316935 4.134715 5.360735 6.186581 8.098748 6.868342 6.176945 6.813240 8.201978 7.613272 9.307370 8.935022 2.907190 7.149573 2.824841 2.217018 4.125380 4.329297 5.370905 3.510817 1.103532 4.799913 6.292591 6.654611 6.367851 7.012155 8.879789 8.770748 9.949120 10.004051 9.774223 3.227538 2.070367 7.135823 7.929734 2.488543 3.870136 3.734553 4.385790 1.790129 1.778527 0.000000 4.600889 2.830046 2.528734 3.427254 5.356789 3.916243 6.048685 4.783951 5.373978 6.472693 7.060846 4.818808 6.683580 5.931720 4.235367 4.218243 2.791680 5.312331 2.190445 4.615111 2.839109 6.672945 5.703746 1.101123 3.934955 5.965213 6.210172 7.323057 7.805498 7.717095 6.963197 7.694350 6.477917 4.708501 3.189127 4.908460 4.433909 5.193374 7.046568 7.474352 6.804298 6.012579 6.679135 5.106117 0.000000 5.467951 4.055939 3.092997 2.659208 5.909710 4.296413 7.611993 6.259120 6.536256 7.656781 8.471840 6.324243 8.330344 7.526761 4.263167 5.503097 2.768508 5.194937 2.163861 5.147571 3.459757 6.633338 5.103995 1.103293 5.461476 7.039854 7.356026 8.364923 9.191113 9.153098 8.691437 9.292540 8.050956 4.460562 2.534702 5.950049 5.721119 5.302357 6.848166 7.368038 7.038588 5.214648 6.088368 4.366557 1.791610 0.000000 5.694583 3.341236 3.927617 2.774628 5.742933 3.269469 7.283388 5.933463 6.460570 7.759983 8.333513 5.573570 7.697860 6.656953 4.820948 4.541069 3.527628 6.104176 2.191851 5.290749 2.700108 7.372603 6.317412 1.104307 5.297104 6.802688 7.667048 8.535967 8.927469 9.111614 8.034162 8.650143 6.973058 4.889219 3.748024 5.050600 4.458055 6.283796 7.487192 8.265271 7.586279 6.312670 7.380260 5.782635 1.807424 1.790844 0.000000 1.917309 2.861538 0.997257 4.248446 3.687385 4.573466 4.348550 3.124492 3.000050 3.809530 4.817818 4.015172 5.508004 5.241920 2.543870 4.019139 2.005806 3.131807 3.003437 2.560834 3.381538 4.292276 4.128003 3.515816 2.386214 3.822653 3.428072 4.519902 5.624104 5.440595 6.058719 6.326580 6.161168 3.564840 2.842163 4.406229 4.882007 2.638267 4.993880 4.990709 4.205430 4.801652 4.893278 3.923173 3.054988 3.944298 4.480656 0.000000 5.253372 3.680613 4.448543 0.997441 4.248736 2.086066 7.802921 6.309568 6.190538 7.623249 8.486291 5.940092 8.298993 7.172497 3.572645 4.626559 3.178923 4.944729 2.011881 4.175125 2.306956 5.809413 5.116940 2.992529 6.050493 6.144217 7.769326 8.071963 8.836051 9.437174 8.976005 9.003668 7.505763 2.974486 3.365274 4.443808 4.829746 5.616695 5.519075 6.788886 6.124546 4.673251 6.203166 5.041056 3.933795 3.382129 2.976940 4.853390 0.000000 C17H25NO6 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 0 314.1849999999998 AuxInfo=1/0/N:22,23,24,14,10,13,11,16,18,12,9,15,8,17,20,21,19,7,3,5,6,4,2,1/E:(1,2)/CRV:4.3,10.3,15.3,16.3,20.1,21.1/rA:49OOOOO1O1NCCCCC3CC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;;s2s12;s3s15;s15;s4s17;s1s5s15;s2s6s19;s18;s18;s19;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s17;s16;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603367 0.2008958 0.1539401 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= 95845 LenC2= 16878 LenP2D= 52922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1166.89848307365 -1166.75430343743 0.144179636217 -1167.15862374808 -0.404320310652 -1167.23906630101 -0.080442552932 -1167.40563566574 -0.166569364726 -1167.41348031499 -0.007844649252 -1167.41403246977 -0.000552154782 -1167.41415413602 -0.000121666248 -1167.41417513160 -0.000020995582 -1167.41410225162 0.000072879985 -1167.41410119181 0.000001059814 -1167.41410306159 -0.000001869781 -1167.41410327809 -0.000000216507 -1167.41410336022 -0.000000082126 -1167.41410336570 -0.000000005482 -1167.41410336597 -0.000000000265 -1167.41410336612 -0.000000000156 -1167.41410336619 -0.000000000066 -1167.41410337 18 1.161905254643e+03 -7.482611925043e+03 2.775986954928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565387. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.00D+02 7.89D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 6.95D+01 2.86D+00. 147 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.09D-01 4.95D-02. 147 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.66D-05 5.36D-04. 90 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 6.40D-09 4.81D-06. 4 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 6.37D-13 5.77D-08. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 5.42D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 684 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.563 -2.561 195.481 -0.090 7.087 162.720 398.943 -0.320 296.246 9.078 37.495 333.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7094.200S Fri Oct 6 08:55:40 2017 -18.82598 -18.82237 -18.77963 -18.77587 -18.75838 -18.75208 -13.99860 -10.04118 -10.04090 -9.97792 -9.97452 -9.97388 -9.96248 -9.94576 -9.93732 -9.93608 -9.92837 -9.92597 -9.91913 -9.91585 -9.91380 -9.88547 -9.88545 -9.88382 -1.02943 -1.01916 -0.95481 -0.94728 -0.93199 -0.92098 -0.87160 -0.75965 -0.75557 -0.73109 -0.71313 -0.68181 -0.66434 -0.65962 -0.63038 -0.61576 -0.59997 -0.57193 -0.55702 -0.53891 -0.52755 -0.51920 -0.51142 -0.50539 -0.48669 -0.46099 -0.46033 -0.44971 -0.43949 -0.43577 -0.43071 -0.41673 -0.41273 -0.40842 -0.40399 -0.39781 -0.38747 -0.38623 -0.37725 -0.37090 -0.36689 -0.35812 -0.35381 -0.35170 -0.35098 -0.34526 -0.34011 -0.33809 -0.33340 -0.33177 -0.32591 -0.32349 -0.31853 -0.30419 -0.30099 -0.29642 -0.29154 -0.28800 -0.27922 -0.27247 -0.26224 -0.25096 -0.23899 -0.23280 -0.22993 -0.21000 -0.17043 -0.06926 -0.05723 -0.04042 0.02249 0.02973 0.05122 0.06581 0.07513 0.07929 0.08453 0.09037 0.09505 0.09912 0.10508 0.10792 0.11136 0.11633 0.12120 0.12212 0.12568 0.13280 0.13341 0.13873 0.14546 0.14578 0.14889 0.15003 0.15790 0.15918 0.16485 0.17070 0.17285 0.17559 0.18081 0.18520 0.18863 0.19329 0.19407 0.19801 0.20113 0.20541 0.20638 0.21254 0.21922 0.22435 0.23097 0.23697 0.23996 0.25074 0.25568 0.26129 0.26215 0.26632 0.28016 0.28266 0.28488 0.28716 0.29059 0.29591 0.30446 0.31421 0.32012 0.32161 0.33348 0.34486 0.34688 0.35183 0.36194 0.36855 0.37490 0.37783 0.38294 0.38886 0.39619 0.40238 0.40767 0.41344 0.41758 0.42831 0.43352 0.44176 0.45101 0.45550 0.46364 0.46795 0.47556 0.47791 0.48893 0.49353 0.49637 0.50312 0.51378 0.51956 0.53035 0.53989 0.54705 0.55342 0.56413 0.56879 0.58357 0.60939 0.62129 0.64828 0.66464 0.68194 0.68585 0.70051 0.71401 0.74066 0.76018 0.77037 0.78946 0.79888 0.80484 0.82435 0.83789 0.84162 0.85588 0.86084 0.86984 0.87766 0.88775 0.89933 0.90600 0.90878 0.92572 0.93384 0.95202 0.95474 0.96856 0.98013 0.99526 1.00719 1.02280 1.02440 1.03949 1.04149 1.05130 1.06378 1.07583 1.08657 1.09468 1.10089 1.11150 1.11659 1.12528 1.13097 1.14101 1.14468 1.15131 1.15513 1.16495 1.17472 1.18261 1.20310 1.21175 1.25668 1.26422 1.30266 1.31264 1.32496 1.32675 1.33657 1.37795 1.39003 1.40354 1.46832 1.53611 1.60180 1.67788 1.73451 1.75700 1.78810 1.80034 1.83725 22.37575 22.38475 22.46844 22.50741 22.54615 22.55717 22.57898 22.58493 22.60754 22.63268 22.64010 22.64724 22.66446 22.66927 22.67940 22.70577 22.72801 31.55207 41.50881 41.52698 41.53771 41.55050 41.56286 41.59053 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319446 -0.270236 -0.440234 -0.476936 -0.236067 -0.241173 -0.135904 -0.266667 -0.023167 -0.495948 -0.376898 0.436321 -0.400169 -0.448435 -0.271140 -0.429750 -0.187199 -0.028428 0.172585 0.255020 0.167343 -0.728729 -0.727061 -0.703434 0.263445 0.259047 0.236989 0.240092 0.185659 0.231525 0.232709 0.201129 0.256876 0.274500 0.262015 0.274863 0.245745 0.233345 0.217465 0.215617 0.231688 0.216409 0.214739 0.231809 0.252858 0.237698 0.216900 0.373987 0.368641 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 O O O O O O N C C C C C C C C C C C C C C C C C -0.319446 -0.270236 -0.066246 -0.108295 -0.236067 -0.241173 -0.135904 -0.003222 0.235880 -0.018867 0.040286 0.436321 0.033669 -0.191559 0.003360 0.090858 0.074816 0.204918 0.172585 0.255020 0.167343 -0.063959 -0.064104 0.004022 0.00000 1.53638071e+00 6.45939836e-01 -1.77082040e-01 2.56562636e+02 -2.56106571e+00 1.95480601e+02 -8.95321329e-02 7.08709287e+00 1.62720029e+02 0.0001 0.0008 0.0008 0.2653 3.2110 5.4209 22.5069 33.5676 53.4707 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 22.3814 33.5473 53.4093 77.1647 81.5466 96.0904 104.1647 126.7036 132.8457 155.6793 164.8249 178.4584 188.1047 196.5065 205.1636 213.7595 218.1341 228.8976 236.7417 255.9232 285.4792 292.4441 299.2508 328.5537 345.9003 353.7951 362.9396 367.6484 402.3621 419.7229 421.1929 459.8706 467.5167 476.2357 502.6468 507.4924 515.5070 555.4715 585.9238 601.6144 638.8558 683.3097 702.9870 722.2924 770.1702 792.0150 797.3891 812.9094 834.2516 855.1549 865.5390 873.2247 875.7317 905.1715 917.7260 922.5946 932.7719 943.6439 958.2922 960.8311 970.2523 972.2621 993.3011 995.3844 1005.1914 1054.8306 1068.5771 1071.4407 1096.1925 1101.3706 1108.6515 1117.1977 1127.2875 1133.4463 1145.3049 1155.1440 1160.4744 1167.7648 1176.9619 1178.4661 1193.7732 1202.1572 1222.6737 1233.2026 1239.8183 1267.5015 1275.8769 1279.2534 1291.8939 1303.7527 1309.0109 1311.7066 1319.5658 1331.3331 1335.9263 1343.0393 1351.5423 1354.0172 1370.5290 1381.8839 1389.1132 1395.1576 1400.7635 1455.9930 1460.0649 1463.6758 1466.4726 1468.7482 1476.2915 1479.1948 1480.4753 1494.4675 1505.1581 1600.6170 1638.3247 1673.6709 2892.3479 2916.9115 2948.0853 2967.9536 2974.7143 2978.8035 2997.0592 2999.2108 3005.1863 3016.8704 3030.0742 3036.8424 3046.7143 3050.3806 3068.2176 3071.8213 3072.1636 3077.5519 3083.7411 3096.5223 3098.5236 3124.0739 3161.5407 3435.7803 3461.5160 2.8103 3.1155 4.6728 5.5057 4.5501 6.6451 4.5060 4.7285 5.7589 3.0875 2.8542 3.4160 1.9224 1.7451 1.9991 2.5024 1.5138 1.4045 4.1122 4.3803 3.0609 3.6193 3.2986 3.2162 6.0921 3.2521 3.5383 2.9295 1.6906 2.8543 2.2234 2.8429 1.3376 3.7615 4.5949 3.7720 3.9436 3.6912 4.8733 4.4796 4.5385 6.0844 4.4162 6.1491 5.0933 2.2976 2.0602 5.2825 1.8439 2.9906 2.9688 4.3809 3.4979 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