Gaussian 09 GINC-KIMIK2027 CBGUSER 000180348 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 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,20,14,13,12,10,9,11,8,6,15,16,17,7,5,2,3,4,1/E:(1,2,3)/CRV:12.3,13.3,18.1,19.1/rA:45OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s8s9;s7;s8;s11s12;s7;s2s3s7;s1s4s5;s1;s17;s17;s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s2;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1745.inp" -scrdir="/scratch/" chk=000180348.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 000180348 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 16 16 16 16 14 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 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 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 2 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 16 17 15 36 15 16 6 8 16 7 9 21 11 14 15 10 12 22 10 23 24 25 26 13 27 28 13 29 30 31 32 33 34 35 18 19 20 37 38 39 40 41 42 43 44 45 1.3766 1.4934 1.3798 0.9935 1.2078 1.2197 1.4838 1.4953 1.3863 1.5673 1.5495 1.1214 1.5463 1.5322 1.5354 1.5512 1.5426 1.1201 1.5429 1.1012 1.1052 1.1032 1.1027 1.5323 1.1111 1.1081 1.5343 1.1066 1.1109 1.1106 1.1094 1.0949 1.0995 1.1009 1.5217 1.5276 1.5214 1.0949 1.0944 1.1038 1.0978 1.0965 1.0947 1.1032 1.0942 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 15 6 6 8 5 5 5 7 7 9 6 6 6 11 11 14 5 5 5 10 10 12 6 6 6 10 10 23 8 8 8 9 9 25 7 7 7 13 13 27 8 8 8 13 13 29 11 11 11 12 12 31 7 7 7 33 33 34 2 2 3 1 1 4 1 1 1 18 18 19 17 17 17 37 37 38 17 17 17 40 40 41 17 17 17 43 43 44 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 36 8 16 16 7 9 21 9 21 21 11 14 15 14 15 15 10 12 22 12 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 3 7 7 4 5 5 18 19 20 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.9314 112.6069 110.6661 126.4504 122.0068 112.438 102.0582 109.4329 112.4575 108.4034 111.9744 113.2681 110.6957 108.0883 111.4961 107.1758 105.7069 102.8208 112.3636 108.2015 113.3645 110.9801 108.9182 106.6148 112.6244 109.6367 111.4148 110.5393 106.0536 107.1268 110.3663 111.3902 110.6453 110.9958 106.3638 114.3488 108.4538 109.6706 109.118 109.876 104.9386 115.2939 109.2026 108.347 109.873 108.052 105.6154 114.9342 109.8385 108.7443 109.2706 108.3263 105.2724 112.262 111.5266 110.7853 108.4898 107.4297 106.0671 118.862 111.0172 130.115 124.6026 110.1609 125.1891 108.3857 99.8515 108.5233 112.9853 113.1613 112.9111 111.8648 111.6188 110.8554 107.9506 106.944 107.3735 111.144 111.5082 111.1381 106.7791 108.0286 108.0534 111.0233 111.7403 111.6819 107.3573 106.8541 107.9435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 36 36 8 8 8 16 16 16 6 6 6 16 16 16 6 6 8 8 5 5 5 9 9 9 21 21 21 5 5 5 7 7 7 21 21 21 6 6 6 14 14 14 15 15 15 6 6 6 11 11 11 15 15 15 6 6 11 11 14 14 5 5 5 12 12 12 22 22 22 5 5 5 10 10 10 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 19 19 19 20 20 20 1 1 1 18 18 18 20 20 20 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 16 16 17 17 17 15 15 6 6 6 6 6 6 8 8 8 8 8 8 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 5 18 19 20 3 7 7 9 21 7 9 21 10 12 22 10 12 22 1 4 1 4 11 14 15 11 14 15 11 14 15 10 23 24 10 23 24 10 23 24 13 27 28 13 27 28 13 27 28 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 9 25 26 9 25 26 9 25 26 13 29 30 13 29 30 13 29 30 8 25 26 8 25 26 8 25 26 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -6.5545 171.0483 63.989 -177.627 -59.2742 -1.1847 178.0327 -86.6088 34.11 152.8681 82.7622 -156.519 -37.7609 -29.6167 92.6206 -147.0921 160.4597 -77.303 42.9843 6.4502 -175.9642 174.7075 -7.7069 55.8594 -70.2157 174.4543 -58.6758 175.2491 59.9191 176.974 50.8988 -64.4311 -24.2213 -146.7111 95.4626 96.4839 -26.0058 -143.8322 -141.1613 96.3489 -21.4774 -63.9501 174.0451 59.9728 61.6979 -60.3069 -174.3792 176.9287 54.9239 -59.1484 -173.9736 -51.9787 65.9224 58.9675 -179.0377 -61.1366 -57.1648 64.83 -177.2688 44.4466 -136.4497 166.8534 -14.0428 -74.1117 104.992 12.3688 -108.1579 133.9269 -109.1904 130.2829 12.3677 127.8591 7.3325 -110.5827 -27.6157 -151.8601 93.5699 88.432 -35.8124 -150.3824 -147.4874 88.2682 -26.3018 7.3947 127.7438 -114.4112 130.6416 -109.0093 8.8356 -111.7031 8.646 126.4909 87.2565 -36.4298 -151.1471 -151.1027 85.211 -29.5063 -36.5564 -160.2427 85.04 -50.5982 73.389 -172.4215 73.2944 -162.7184 -48.5288 -171.9435 -47.9563 66.2333 53.6927 174.7734 -65.577 -55.9913 65.0894 -175.2611 174.1117 -64.8076 54.8419 56.6117 -62.4071 176.963 171.5348 52.516 -68.1139 -58.4413 -177.4601 61.9101 66.7833 -173.3929 -52.3645 -53.5573 66.2664 -172.7051 176.5081 -63.6681 57.3603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13442 LenP2D= 43269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.38D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00232 0.00298 0.00363 0.00399 0.00477 0.00484 0.00558 0.00636 0.01207 0.01448 0.01771 0.01911 0.01953 0.02274 0.02670 0.02810 0.03315 0.03561 0.03807 0.04094 0.04162 0.04382 0.04494 0.04576 0.04652 0.04822 0.05003 0.05170 0.05310 0.05505 0.05568 0.05588 0.05638 0.05645 0.05654 0.05702 0.05706 0.05795 0.05850 0.06148 0.06221 0.06510 0.06603 0.07144 0.07261 0.07508 0.07724 0.08115 0.08520 0.08718 0.08746 0.08917 0.09034 0.09229 0.10081 0.12639 0.13710 0.14682 0.15600 0.15883 0.15986 0.15999 0.15999 0.16000 0.16001 0.16003 0.16005 0.16013 0.16067 0.16105 0.16159 0.16243 0.16775 0.17534 0.18395 0.19697 0.23603 0.24272 0.24991 0.25110 0.25351 0.25500 0.26507 0.26791 0.27589 0.27657 0.27927 0.28504 0.28710 0.29235 0.29641 0.29757 0.30203 0.30423 0.30761 0.30990 0.31558 0.31907 0.32483 0.32496 0.32575 0.32698 0.32797 0.32944 0.33098 0.33262 0.33318 0.33342 0.33435 0.33498 0.33555 0.33740 0.33918 0.34051 0.34122 0.34221 0.34272 0.34285 0.34341 0.34419 0.34765 0.41439 0.47953 0.48910 0.49183 0.51930 0.83156 0.99111 RFO step: Lambda=-6.11716631D-07. 1 2 3 0.00196458 0.00000234 0.00000000 0.00000150 0.00000107 0.00000107 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 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 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 2.65556 2.87559 2.66015 1.88136 2.36590 2.39043 2.79222 2.81342 2.60940 2.99480 2.93834 2.07919 2.95288 2.94131 2.89913 2.95943 2.93812 2.08562 2.94649 2.08620 2.08615 2.08544 2.08466 2.93270 2.09157 2.08985 2.93441 2.09438 2.09125 2.08964 2.09338 2.08924 2.08252 2.08278 2.91446 2.90892 2.91443 2.08807 2.08915 2.08051 2.08575 2.08617 2.08757 2.08072 2.08929 2.08771 2.09557 1.89838 1.94067 2.21818 2.10477 1.94612 1.78281 1.91122 1.98748 1.87792 1.95747 1.98606 1.90788 1.86725 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1.90428 1.89992 1.93116 1.92882 1.91763 1.89250 1.89647 1.89649 1.93439 1.91096 1.92612 1.90012 1.90374 1.88772 -0.00646 3.12924 1.07445 3.13374 -1.08969 -0.00752 -3.13956 -1.52084 0.60872 2.68581 1.83017 -2.32346 -0.24637 -0.45412 1.69317 -2.51107 2.49369 -1.64220 0.43674 -0.10748 3.02833 -3.02194 0.11386 0.95378 -1.22228 3.02910 -1.05241 3.05472 1.02291 3.05013 0.87407 -1.15773 -0.50265 -2.64454 1.56194 1.59827 -0.54362 -2.62033 -2.54715 1.59415 -0.48256 -1.08765 3.08621 1.11217 1.07300 -1.03633 -3.01038 3.12796 1.01862 -0.95542 3.12615 -1.04562 1.03365 0.92139 3.03281 -1.17111 -1.13370 0.97772 3.05699 1.00007 -2.13117 -3.14065 0.01129 -1.04984 2.10210 0.10352 -1.99940 2.21749 -2.01986 2.16041 0.09412 2.11520 0.01228 -2.05401 -0.58095 -2.73259 1.53486 1.45964 -0.69200 -2.70773 -2.64987 1.48167 -0.53406 0.24823 2.34636 -1.85306 2.39583 -1.78923 0.29454 -1.79815 0.29998 2.38374 1.43493 -0.73479 -2.73166 -2.75757 1.35590 -0.64096 -0.75702 -2.92673 1.35959 -0.75508 1.41888 -2.87711 1.37582 -2.73340 -0.74620 -2.88014 -0.70618 1.28102 0.95169 3.02612 -1.16116 -1.00006 1.07437 -3.11290 3.08458 -1.12417 0.97174 1.05112 -1.04529 -3.13795 3.08950 0.99309 -1.09957 -0.98443 -3.08084 1.10969 1.15936 -3.02743 -0.95148 -0.97523 1.12116 -3.08608 3.11023 -1.07656 0.99939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000035 0.008285 0.001965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.394616e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 16 17 15 36 15 16 6 8 16 7 9 21 11 14 15 10 12 22 10 23 24 25 26 13 27 28 13 29 30 31 32 33 34 35 18 19 20 37 38 39 40 41 42 43 44 45 1.4053 1.5217 1.4077 0.9956 1.252 1.265 1.4776 1.4888 1.3808 1.5848 1.5549 1.1003 1.5626 1.5565 1.5342 1.5661 1.5548 1.1037 1.5592 1.104 1.1039 1.1036 1.1032 1.5519 1.1068 1.1059 1.5528 1.1083 1.1066 1.1058 1.1078 1.1056 1.102 1.1022 1.5423 1.5393 1.5423 1.105 1.1055 1.101 1.1037 1.104 1.1047 1.1011 1.1056 1.1048 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 15 6 6 8 5 5 5 7 7 9 6 6 6 11 11 14 5 5 5 10 10 12 6 6 6 10 10 23 8 8 8 9 9 25 7 7 7 13 13 27 8 8 8 13 13 29 11 11 11 12 12 31 7 7 7 33 33 34 2 2 3 1 1 4 1 1 1 18 18 19 17 17 17 37 37 38 17 17 17 40 40 41 17 17 17 43 43 44 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 36 8 16 16 7 9 21 9 21 21 11 14 15 14 15 15 10 12 22 12 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 3 7 7 4 5 5 18 19 20 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.0671 108.7693 111.1921 127.0922 120.5946 111.5047 102.1474 109.5049 113.8745 107.5967 112.1547 113.7929 109.3136 106.9854 110.9725 107.7664 107.7508 103.5009 111.8266 107.5865 113.9225 111.2531 108.5426 105.5857 112.6403 108.7229 112.1466 110.2652 107.4553 106.4106 110.4783 110.3825 110.8996 111.5079 107.2045 116.0482 106.5067 109.6209 108.4898 110.4981 105.0208 114.9632 107.8943 108.9112 110.1043 107.9303 106.7304 117.0606 109.3325 108.004 108.8365 107.398 105.5985 110.6437 110.8768 110.1583 108.9262 108.4442 107.7065 120.6737 111.9222 127.4016 125.3786 110.7779 123.8426 109.7073 101.7284 109.5336 111.3369 112.5537 111.4333 110.3983 109.3838 110.9184 108.1153 109.1078 108.8569 110.6505 110.5101 109.8673 108.434 108.6602 108.6636 110.8331 109.4909 110.3531 108.8701 109.0766 108.1601 -DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 36 36 8 8 8 16 16 16 6 6 6 16 16 16 6 6 8 8 5 5 5 9 9 9 21 21 21 5 5 5 7 7 7 21 21 21 6 6 6 14 14 14 15 15 15 6 6 6 11 11 11 15 15 15 6 6 11 11 14 14 5 5 5 12 12 12 22 22 22 5 5 5 10 10 10 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 19 19 19 20 20 20 1 1 1 18 18 18 20 20 20 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 16 16 17 17 17 15 15 6 6 6 6 6 6 8 8 8 8 8 8 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 5 18 19 20 3 7 7 9 21 7 9 21 10 12 22 10 12 22 1 4 1 4 11 14 15 11 14 15 11 14 15 10 23 24 10 23 24 10 23 24 13 27 28 13 27 28 13 27 28 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 9 25 26 9 25 26 9 25 26 13 29 30 13 29 30 13 29 30 8 25 26 8 25 26 8 25 26 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -0.2138 179.4342 61.5731 179.5487 -62.4394 -0.4333 -179.9046 -87.1497 34.8415 153.8851 105.0313 -132.9775 -13.934 -26.0249 97.0264 -143.8755 142.6996 -94.2491 24.849 -6.2848 173.3697 -173.0732 6.5813 54.7005 -69.9809 173.6058 -60.243 175.0756 58.6623 174.7963 50.1148 -66.2984 -28.7346 -151.4446 89.5739 91.6187 -31.0913 -150.0728 -145.8898 91.4002 -27.5813 -62.3949 176.7407 63.6232 61.3923 -59.4722 -172.5896 179.1465 58.2821 -54.8354 178.9655 -60.0604 59.0677 52.6553 173.6293 -67.2425 -65.1084 55.8656 174.9938 57.2415 -122.186 -180.0184 0.5541 -60.2032 120.3693 5.9795 -114.4818 127.1211 -115.6757 123.863 5.4659 121.2435 0.7822 -117.6149 -33.334 -156.6143 87.8941 83.589 -39.6912 -155.1829 -151.8653 84.8545 -30.6371 14.1506 134.3399 -106.2677 137.1754 -102.6354 16.757 -103.1219 17.0674 136.4597 82.2273 -42.0674 -156.502 -157.9769 77.7283 -36.7063 -43.3466 -167.6413 77.9241 -43.2067 81.3385 -164.7938 78.8876 -156.5672 -42.6995 -164.968 -40.4228 73.4448 54.5037 173.3525 -66.5624 -57.3185 61.5303 -178.3846 176.735 -64.4162 55.6689 60.2349 -59.8831 -179.7817 177.0328 56.9149 -62.9837 -56.4036 -176.5216 63.5798 66.4346 -173.4484 -54.5056 -55.8947 64.2223 -176.8349 178.211 -61.672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,14,13,12,10,9,11,8,6,15,16,17,7,5,2,3,4,1/E:(1,2,3)/CRV:12.3,13.3,18.1,19.1/rA:45OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s8s9;s7;s8;s11s12;s7;s2s3s7;s1s4s5;s1;s17;s17;s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s2;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472436 0.000000 5.712693 2.229696 0.000000 2.299923 6.162556 6.917995 0.000000 2.265493 4.178650 4.866972 2.314821 0.000000 2.747661 2.733735 3.592838 3.690093 1.483754 0.000000 3.385335 2.404360 2.491158 4.437429 2.536336 1.567263 0.000000 3.685252 5.087658 5.282759 2.898426 1.495306 2.450202 3.259840 0.000000 4.130898 3.239787 3.785866 4.627501 2.358641 1.549536 2.590900 2.489191 0.000000 4.595802 4.672437 4.798647 4.292997 2.381483 2.479642 3.387061 1.551171 1.542851 0.000000 4.389485 3.705645 2.839391 4.754679 3.040355 2.600358 1.546255 3.078608 3.102640 3.272179 0.000000 4.388706 5.640195 5.285759 3.432921 2.524019 3.306660 3.415594 1.542559 3.521636 2.585240 2.585447 0.000000 4.208895 4.972370 4.360333 3.891436 2.844942 3.174986 2.587025 2.599253 3.797041 3.429072 1.532335 1.534324 0.000000 2.909275 2.961888 3.343330 4.342299 3.124211 2.549786 1.532236 4.165699 3.935736 4.682988 2.544602 4.178392 3.098220 0.000000 4.552770 1.379821 1.207790 5.885595 3.848257 2.511570 1.535385 4.498521 3.005600 4.160300 2.480016 4.722364 3.887803 2.445182 0.000000 1.376602 4.953702 5.838608 1.219687 1.386333 2.562744 3.373057 2.520974 3.682704 3.694322 3.964283 3.258121 3.457504 3.336197 4.754916 0.000000 1.493430 5.666614 7.022776 2.832339 3.667980 4.228475 4.772922 4.991286 5.585813 6.005997 5.756797 5.619864 5.433500 3.994383 5.871378 2.485349 0.000000 2.445324 6.546333 7.546385 2.955299 4.296927 5.036273 5.254426 5.414633 6.452096 6.661740 5.945205 5.659302 5.338135 4.264121 6.494619 3.012407 1.521730 0.000000 2.311822 5.281768 6.879955 4.257759 4.529158 4.616233 4.985364 5.985266 6.013693 6.762733 6.217732 6.637986 6.221313 4.025343 5.750312 3.638432 1.527591 2.542572 0.000000 2.447202 6.595334 8.091464 2.974931 4.154303 4.912571 5.806898 5.313506 6.014724 6.288153 6.753891 6.182851 6.342707 5.298673 6.903347 2.973342 1.521439 2.540018 2.541239 0.000000 2.449931 2.429350 3.953193 3.971568 2.136909 1.121449 2.196299 3.375759 2.226925 3.387068 3.546923 4.346414 4.157461 2.707093 2.769905 2.771726 3.787880 4.846942 3.893486 4.441969 0.000000 4.014223 6.044124 6.386951 2.668985 2.130022 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13230 0.85934 0.93769 0.91852 1.07499 1.09526 1.28043 0.28437 0.26270 0.48364 1.13229 0.85943 0.94772 0.88035 1.21672 1.09250 1.16072 0.43139 0.31904 0.39300 1.13244 0.85922 0.97364 0.82718 1.07481 1.19685 1.14334 0.20371 0.39392 0.38199 1.13240 0.85927 0.96333 0.84450 1.19551 1.14817 1.08466 0.34732 0.30855 0.38964 1.15920 0.83100 0.81568 0.72999 0.96229 0.94080 1.17572 0.09213 0.10214 0.41841 1.17441 0.81397 0.73005 0.61867 0.84468 0.85842 0.86977 0.06739 0.05627 0.06566 1.17435 0.81383 0.73002 0.51197 0.86226 0.85232 0.87828 -0.04942 -0.00655 -0.02656 1.17441 0.81406 0.73420 0.57679 0.86266 0.81589 0.89497 0.07632 0.03844 0.04506 1.17427 0.81414 0.72316 0.64848 0.90406 0.85662 0.91128 0.18238 0.09156 0.21302 1.17428 0.81417 0.72482 0.62904 0.89150 0.87104 0.90563 0.15118 0.13024 0.22345 1.17426 0.81414 0.71870 0.66591 0.88950 0.87910 0.90449 0.13639 0.10131 0.16829 1.17430 0.81417 0.72670 0.61892 0.91439 0.88856 0.86165 0.20312 0.16619 0.08051 1.17426 0.81418 0.72061 0.63635 0.90778 0.86906 0.89041 0.15253 0.07930 0.17304 1.17419 0.81416 0.72230 0.72778 0.90256 0.91828 0.90802 0.15999 0.22296 0.20691 1.17463 0.81371 0.80798 0.23698 0.87417 0.82331 0.75249 0.11871 0.15663 0.15404 1.17438 0.81426 0.79623 0.13591 0.87764 0.83432 0.81068 0.07820 0.07925 0.14048 1.17455 0.81395 0.75904 0.41022 0.67998 0.89583 0.91135 0.00242 -0.02353 -0.00996 1.17419 0.81427 0.72434 0.70002 0.92376 0.94950 0.86554 0.22381 0.24313 0.12977 1.17422 0.81421 0.72783 0.69747 0.93021 0.86429 0.93336 0.22145 0.13245 0.23703 1.17419 0.81427 0.72470 0.69661 0.90776 0.93727 0.89444 0.20216 0.22429 0.17093 0.50552 0.20545 0.51050 0.24383 0.51757 0.25436 0.51542 0.24601 0.51707 0.23890 0.51667 0.26460 0.51096 0.26242 0.51512 0.26906 0.51483 0.27768 0.51297 0.26405 0.51462 0.27411 0.51383 0.27973 0.51533 0.26222 0.51097 0.24156 0.51287 0.25431 0.47196 0.15133 0.51376 0.26694 0.51323 0.27014 0.50455 0.21735 0.51164 0.25843 0.51354 0.25932 0.51341 0.27739 0.50557 0.22208 0.51319 0.26916 0.51253 0.26428 -0.1453 -1.2173 1.1852 1.7052 -125.5839 -118.3983 -116.7427 10.4494 4.4943 -1.5090 -5.3423 1.8433 3.4989 10.4494 4.4943 -1.5090 -49.3945 -29.6607 18.1349 34.5211 -3.6763 23.3188 16.2103 -3.2678 22.2761 -16.4275 -4195.5947 -1849.2925 -970.9653 102.1564 22.4302 -107.8098 -52.5823 -51.2830 -11.6297 -1020.6001 -834.4756 -464.0911 -50.2701 29.9879 -36.2175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,14,13,12,10,9,11,8,6,15,16,17,7,5,2,3,4,1/E:(1,2,3)/CRV:12.3,13.3,18.1,19.1/rA:45OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s8s9;s7;s8;s11s12;s7;s2s3s7;s1s4s5;s1;s17;s17;s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s2;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588019 0.000000 5.958141 2.312407 0.000000 2.373449 6.320852 7.061059 0.000000 2.293073 4.280984 4.794481 2.335030 0.000000 2.777124 2.867831 3.535033 3.716474 1.477578 0.000000 3.658761 2.438810 2.500878 4.648144 2.532105 1.584782 0.000000 3.696724 5.224366 5.158847 2.855518 1.488796 2.447488 3.261945 0.000000 4.026939 3.462995 3.650905 4.520803 2.359632 1.554901 2.631336 2.502683 0.000000 4.554763 4.848716 4.563770 4.203830 2.399523 2.480254 3.364261 1.566061 1.559216 0.000000 4.710426 3.773620 2.815030 5.015138 3.043463 2.636538 1.562595 3.091010 3.184208 3.248062 0.000000 4.568193 5.794132 5.261770 3.554128 2.520935 3.351538 3.468171 1.554784 3.612890 2.616218 2.648085 0.000000 4.603992 5.068348 4.366396 4.241620 2.877270 3.238402 2.641956 2.620394 3.883215 3.417018 1.551917 1.552824 0.000000 3.311833 2.898495 3.513615 4.637821 3.104984 2.562379 1.556472 4.159860 3.973381 4.673990 2.570084 4.203309 3.156319 0.000000 4.749868 1.407690 1.251983 6.037961 3.831468 2.507122 1.534154 4.484317 3.015321 4.108232 2.501662 4.779484 3.938043 2.496448 0.000000 1.405260 5.067149 5.946674 1.264962 1.380836 2.559480 3.548132 2.493160 3.572575 3.626366 4.187564 3.379525 3.764397 3.577204 4.865333 0.000000 1.521695 5.807276 7.363060 2.914061 3.723385 4.291302 5.089563 5.016767 5.495829 5.976100 6.130354 5.819610 5.883459 4.465000 6.130611 2.536340 0.000000 2.505382 6.682760 7.992467 3.058958 4.316729 5.104878 5.596583 5.455472 6.424472 6.678333 6.387022 5.892691 5.853253 4.720017 6.808037 3.073364 1.542268 0.000000 2.374319 5.472080 7.354856 4.365681 4.633922 4.747941 5.374009 6.065894 5.999078 6.802042 6.652904 6.883813 6.704718 4.576201 6.105913 3.723083 1.539334 2.544750 0.000000 2.502692 6.790008 8.354032 3.074128 4.309770 5.021946 6.127929 5.378670 5.910107 6.257543 7.111772 6.399747 6.793943 5.776582 7.143060 3.077544 1.542250 2.565487 2.546197 0.000000 2.354612 2.548685 3.929518 3.937235 2.116464 1.100260 2.185494 3.356658 2.217792 3.396249 3.552781 4.356270 4.190440 2.682791 2.758902 2.691014 3.750441 4.784935 3.932043 4.501831 0.000000 3.911780 6.152831 6.235875 2.477605 2.104164 3.301347 4.293704 1.103661 3.268477 2.218933 4.170056 2.174121 3.497698 5.050477 5.524909 2.574117 5.018245 5.425565 6.240030 5.094450 4.035738 0.000000 4.906451 3.130014 2.898182 5.563828 3.310277 2.226662 2.735050 3.376610 1.103968 2.224343 3.187493 4.206725 4.229591 4.211684 2.576230 4.570074 6.387599 7.308520 6.726612 6.897101 2.803979 4.232388 0.000000 4.075814 3.838142 4.450828 4.680847 2.843664 2.176784 3.510758 3.117570 1.103944 2.200508 4.256958 4.459040 4.881960 4.683319 3.758019 3.772409 5.413121 6.538220 5.853177 5.592100 2.375847 3.598921 1.780049 0.000000 5.082230 5.666141 5.494893 4.512228 3.113461 3.329338 4.407786 2.208998 2.208319 1.103567 4.347835 3.375790 4.414423 5.682566 5.063750 4.118745 6.394055 7.183697 7.280294 6.414793 4.074498 2.352258 2.860435 2.355316 0.000000 5.440574 5.130788 4.320111 5.043496 3.201878 3.135123 3.558280 2.207463 2.215705 1.103154 3.009858 2.612174 3.264923 4.970421 4.155937 4.499182 6.896342 7.485886 7.693206 7.282447 4.145468 2.938962 2.398492 3.028313 1.776227 0.000000 5.480812 3.985251 2.686523 5.929654 4.060816 3.554430 2.156277 4.174904 4.153296 4.310898 1.106813 3.537516 2.173237 2.756211 2.670275 5.101093 6.827944 6.969822 7.214980 7.939149 4.330578 5.237284 3.970458 5.215785 5.403712 3.950520 0.000000 5.356666 4.017226 2.668734 5.526081 3.426386 2.909911 2.196651 3.123051 2.874717 2.791935 1.105900 2.810893 2.198511 3.522110 2.690087 4.730237 6.840428 7.233005 7.386261 7.670463 3.903052 4.194324 2.651693 3.974880 3.831251 2.260369 1.755707 0.000000 5.589145 6.366974 5.500222 4.500126 3.419822 4.063078 4.134421 2.169011 3.945021 2.690868 3.067128 1.108300 2.196066 5.071045 5.243641 4.380304 6.869881 6.983586 7.928301 7.361252 5.129106 2.656152 4.373886 4.805969 3.302610 2.303170 3.865113 2.861994 0.000000 4.700854 6.642267 6.258844 3.233873 2.997631 4.116526 4.284725 2.181124 4.535700 3.515769 3.547788 1.106642 2.166560 4.721543 5.700481 3.430751 5.739665 5.575163 6.952541 6.259980 5.009600 2.330973 5.233480 5.273856 4.107841 3.626354 4.328753 3.863312 1.777391 0.000000 4.072023 5.141017 4.827796 3.823825 2.858401 3.374468 2.768829 3.036817 4.381166 4.106171 2.183446 2.177801 1.105788 2.708761 4.197366 3.379086 5.192830 4.971164 6.008360 6.234283 4.128703 3.780771 4.844700 5.282398 5.077545 4.176699 2.621706 3.096389 3.070030 2.364543 0.000000 5.659147 5.881316 4.840594 5.148277 3.968040 4.300965 3.528802 3.526000 4.821966 4.224580 2.167564 2.160349 1.107770 3.957266 4.644896 4.803222 6.876665 6.698616 7.701920 7.807804 5.260564 4.310531 5.035754 5.858615 5.174462 3.837483 2.340950 2.632851 2.390360 2.557586 1.763148 0.000000 4.354768 3.330312 3.509904 5.561373 4.087056 3.536125 2.204146 4.968219 4.816070 5.448315 2.765063 4.725093 3.409065 1.105576 2.785679 4.587868 5.396525 5.461631 5.417481 6.777084 3.723764 5.904884 4.880511 5.612788 6.508713 5.562811 2.493569 3.756177 5.501502 5.226502 2.964902 3.942362 0.000000 3.099672 2.533547 3.850007 4.921040 3.516239 2.806647 2.204443 4.782841 4.238641 5.198381 3.530972 5.090134 4.194978 1.102023 2.710748 3.776101 4.092800 4.551561 3.865197 5.433816 2.471720 5.594722 4.479077 4.733523 6.120695 5.633118 3.733520 4.364856 5.983950 5.590729 3.722447 5.045619 1.796416 0.000000 2.810841 3.879806 4.470087 3.822757 2.764445 2.787518 2.195389 3.832162 4.271906 4.698826 2.873912 3.785892 2.879538 1.102162 3.463615 2.929747 3.850781 3.855390 4.242636 5.180745 2.976783 4.577233 4.738747 4.948335 5.658469 5.082511 3.210714 3.894578 4.781590 4.070000 2.123447 3.711153 1.791115 1.779899 0.000000 5.542841 0.995574 2.370534 7.292017 5.213520 3.764813 3.300140 6.065644 4.102870 5.517174 4.468592 6.619370 5.868968 3.791115 1.968406 6.038475 6.719902 7.630257 6.273174 7.665734 3.457139 7.005883 3.554274 4.406891 6.282592 5.703033 4.549305 4.571018 7.100009 7.518425 6.015720 6.604742 4.051550 3.412515 4.818419 0.000000 2.712577 6.270374 7.484027 3.537210 4.344349 4.972332 5.149156 5.524904 6.420664 6.738422 5.908311 5.752779 5.431113 4.049941 6.337000 3.325870 2.188027 1.104960 2.777115 3.520176 4.699553 5.689687 7.197099 6.684690 7.390980 7.434943 6.344217 6.852657 6.860224 5.491482 4.455406 6.207423 4.640900 3.922365 3.176028 7.206225 0.000000 3.460537 7.559339 8.989279 3.994815 5.393588 6.145380 6.639389 6.524776 7.452292 7.738246 7.468648 6.970146 6.933234 5.682025 7.789616 4.117530 2.175444 1.105529 2.795558 2.843754 5.735789 6.427167 8.337196 7.492651 8.195355 8.570965 8.013695 8.328366 8.055582 6.596533 6.020143 7.747248 6.365408 5.410865 4.854396 8.474834 1.789629 0.000000 2.816554 7.152414 8.224669 2.418839 4.137323 5.194138 5.745186 5.033255 6.400229 6.393506 6.307227 5.376244 5.539020 5.042224 7.093653 2.852984 2.191616 1.100959 3.505506 2.796283 5.079859 4.851132 7.348482 6.562250 6.839578 7.175537 6.958165 7.105341 6.431953 4.895679 4.694974 6.327852 5.787337 5.089811 4.062966 8.131707 1.797079 1.794737 0.000000 2.601329 5.073257 7.110237 4.730266 4.670130 4.556860 5.345913 6.096158 5.629749 6.594619 6.738596 7.093659 6.978294 4.787661 5.875394 3.948803 2.187727 3.506085 1.103733 2.774451 3.595188 6.294603 6.305163 5.324490 6.996195 7.521817 7.350225 7.347493 8.073555 7.298546 6.425406 8.027525 5.693863 3.980086 4.657048 5.794435 3.781449 3.814662 4.352338 0.000000 2.596191 4.964077 6.804477 4.718083 4.666055 4.611292 4.912585 6.135212 6.001153 6.867801 6.201620 6.771550 6.346546 3.886819 5.581314 3.939556 2.186108 2.774475 1.103951 3.505976 3.832827 6.477423 6.611465 6.021770 7.491386 7.650717 6.619140 7.021228 7.827171 6.892452 5.595744 7.285768 4.593799 3.103860 3.642025 5.753435 2.548479 3.127391 3.784254 1.790956 0.000000 3.367741 6.490922 8.418278 5.088589 5.657603 5.846421 6.453866 7.054666 7.077977 7.845601 7.708295 7.847905 7.688254 5.570205 7.173859 4.635280 2.178464 2.813775 1.104696 2.820485 5.029601 7.141815 7.818390 6.883699 8.277627 8.755841 8.240445 8.468592 8.907665 7.824987 6.929089 8.656255 6.338476 4.843968 5.185192 7.249787 3.154530 2.611308 3.823298 1.794106 1.794321 0.000000 2.811069 7.249543 8.573905 2.435078 4.126015 5.108276 6.262151 4.945605 5.877333 5.946581 7.039177 5.926168 6.525328 6.043230 7.413226 2.853801 2.190606 2.796694 3.505929 1.101069 4.809229 4.472468 6.933506 5.611925 6.019359 6.957998 7.928925 7.547902 6.838088 5.663039 6.017962 7.493100 7.043800 5.892080 5.338619 8.161571 3.800219 3.181790 2.575778 3.784240 4.350194 3.828861 0.000000 3.459614 7.660705 9.327525 4.005519 5.387921 6.074739 7.113127 6.457399 6.995026 7.362209 8.123705 7.421141 7.776682 6.623622 8.098238 4.120595 2.176865 2.843802 2.800184 1.105603 5.493203 6.136886 7.964299 6.646929 7.500208 8.386091 8.905435 8.727600 8.398159 7.207648 7.141681 8.763421 7.571858 6.204165 6.005694 8.510670 3.854665 2.675829 3.178691 3.127540 3.820322 2.622368 1.795034 0.000000 2.708359 6.462715 8.126758 3.560586 4.333468 4.827373 6.090153 5.396813 5.519628 6.015196 7.177730 6.609658 7.049742 5.934881 6.934773 3.333231 2.187292 3.519675 2.777809 1.104768 4.198206 5.145479 6.472089 5.021508 6.074382 7.084902 8.048741 7.618047 7.501711 6.627760 6.624162 8.114961 6.989913 5.507410 5.514749 7.269541 4.353621 3.853262 3.800488 2.547983 3.779112 3.162881 1.796663 1.790041 0.000000 0.4988330 0.2570619 0.2119196 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= 243 243 243 243 244 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13322 LenP2D= 42669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -940.511114262252 -940.519396001720 -0.008281739468 -940.887871963122 -0.368475961402 -940.753513180173 0.134358782949 -941.025217019054 -0.271703838881 -941.058997731498 -0.033780712443 -941.059507688332 -0.000509956834 -941.059808559949 -0.000300871617 -941.059824462553 -0.000015902604 -941.059827834620 -0.000003372067 -941.060383233027 -0.000555398407 -941.060384691163 -0.000001458136 -941.060384685558 0.000000005604 -941.060384764830 -0.000000079271 -941.060384767058 -0.000000002228 -941.060384768548 -0.000000001490 -941.060384768617 -0.000000000069 -941.060384768624 -0.000000000007 -941.060384769 18 9.372762240824e+02 -5.829538037618e+03 2.135057045094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71527775e-02 -4.78938346e-01 4.66310470e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 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 0.006455454 -0.012644506 0.006613745 -0.020940554 -0.013025238 0.019517190 0.064200436 -0.001637193 -0.029519991 -0.030753620 0.054304114 -0.016827561 0.006758119 0.001464933 -0.005005647 -0.009255432 -0.005779613 0.008234852 0.009619323 -0.004125156 0.003236166 -0.010850239 0.002851365 0.006949306 -0.000080331 -0.006278903 0.008360033 0.003119393 0.006866133 0.005599358 0.007737568 -0.001675969 -0.004558556 -0.006788645 0.013304985 -0.008673747 -0.003163001 0.001669213 -0.008506882 -0.011460732 -0.003531818 -0.005763667 -0.046113383 0.008021660 0.017757862 0.039032465 -0.028211945 0.021337576 0.004394235 -0.004941617 0.000657333 -0.004271137 0.010514424 -0.009027565 -0.004394513 -0.006143627 0.000972911 -0.005978509 0.011424520 0.005168964 0.006725221 0.009326310 -0.006425452 0.005272042 -0.007461536 -0.003571380 0.001321662 -0.002024772 -0.001168777 -0.001155142 0.000079222 -0.001322556 -0.000636398 0.000134910 0.000529401 -0.000597722 0.001291641 -0.001939904 -0.002167780 -0.000805623 0.003393284 0.000364867 -0.000752563 -0.000792824 0.001060186 -0.000184987 0.001668882 0.001244356 -0.001759593 -0.000080004 0.003042640 0.002468724 0.000084472 -0.000862100 0.001005757 0.001439945 0.005718028 -0.002654329 -0.005050644 0.000652833 -0.001027251 0.001456227 0.000625908 -0.001000035 -0.000397020 0.002672660 0.002137627 -0.003195439 0.004320275 -0.005565712 -0.002683177 -0.006702540 -0.004150859 -0.000061845 -0.000795688 -0.001200231 0.001788024 0.000494796 0.001344581 0.004682982 0.002526619 -0.000065243 -0.005032095 -0.006728446 -0.001908911 -0.001035591 -0.000043240 -0.001030353 -0.001732916 -0.006263273 -0.004278851 -0.001723298 0.002643338 -0.004343683 0.004648027 0.064200436 0.011660842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.077656860660 -941.077727694762 -0.000070834102 -941.077726920330 0.000000774432 -941.077905559820 -0.000178639489 -941.077905805762 -0.000000245942 -941.077905254492 0.000000551269 -941.077906778601 -0.000001524109 -941.077906796021 -0.000000017420 -941.077906799071 -0.000000003050 -941.077906799435 -0.000000000363 -941.077906799517 -0.000000000083 -941.077906799497 0.000000000020 -941.077906799 12 9.364483223440e+02 -5.762301663053e+03 2.101958000277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812433 -18.783094 -18.769550 -18.729547 -14.023840 -10.036330 -10.030296 -9.968671 -9.942754 -9.934438 -9.934158 -9.901584 -9.899328 -9.894492 -9.892226 -9.890327 -9.886976 -9.885741 -9.879723 -9.879577 -1.018602 -0.987675 -0.937327 -0.909133 -0.866506 -0.754245 -0.735097 -0.713639 -0.705173 -0.649546 -0.621931 -0.619755 -0.616776 -0.604709 -0.591789 -0.552722 -0.540476 -0.511492 -0.489828 -0.477719 -0.457843 -0.446478 -0.432189 -0.418808 -0.405342 -0.401564 -0.398754 -0.394533 -0.388864 -0.384125 -0.378929 -0.375767 -0.368881 -0.366661 -0.353747 -0.349171 -0.344104 -0.337957 -0.335700 -0.332553 -0.321760 -0.318531 -0.314469 -0.309686 -0.305241 -0.300025 -0.297712 -0.294844 -0.287514 -0.279581 -0.277607 -0.271006 -0.263447 -0.236756 -0.233985 -0.208975 -0.199489 -0.056674 0.002279 0.031954 0.048101 0.067546 0.077178 0.085065 0.093327 0.095219 0.106348 0.112918 0.114575 0.116237 0.119426 0.125250 0.126283 0.127316 0.129174 0.135860 0.137129 0.145124 0.152763 0.156199 0.162862 0.165492 0.168850 0.173509 0.175769 0.184416 0.190409 0.191858 0.199584 0.203713 0.205682 0.208769 0.210156 0.213789 0.217476 0.221188 0.229102 0.244374 0.247629 0.253033 0.262928 0.266576 0.273637 0.281462 0.283589 0.288397 0.290956 0.296587 0.303055 0.308527 0.313346 0.322597 0.327296 0.334517 0.344362 0.348644 0.351390 0.360920 0.372070 0.374405 0.379477 0.385349 0.390980 0.396611 0.404650 0.409753 0.419787 0.425214 0.439086 0.442172 0.446564 0.455079 0.469406 0.480311 0.488376 0.494160 0.499499 0.508645 0.515802 0.530458 0.541463 0.554181 0.566958 0.574490 0.582508 0.592215 0.600181 0.614835 0.618419 0.655039 0.675421 0.702405 0.711987 0.742535 0.775280 0.791028 0.796106 0.810495 0.833973 0.842810 0.850951 0.876322 0.882862 0.889290 0.911181 0.920751 0.926375 0.943528 0.966699 0.974541 0.981722 0.993118 1.000349 1.014021 1.017099 1.043975 1.055590 1.069224 1.087898 1.099765 1.103730 1.107434 1.120729 1.128325 1.137354 1.138778 1.146550 1.165854 1.180645 1.191223 1.198468 1.212979 1.228319 1.232261 1.247756 1.251810 1.264091 1.285611 1.290942 1.328944 1.336668 1.366646 1.446583 1.510894 1.570862 1.605864 1.660383 1.746652 1.755899 1.827405 22.381040 22.423887 22.491827 22.516232 22.572055 22.587064 22.631606 22.634382 22.638817 22.649466 22.652577 22.674334 22.691514 22.703843 22.710831 31.551293 41.474226 41.552858 41.574955 41.590223 29.115861 29.115679 29.116679 29.117302 22.045002 15.956121 15.958794 15.962879 15.958240 15.959213 15.958105 15.956860 15.957267 15.957124 15.958068 15.957445 15.955660 15.955560 15.955676 15.955757 2.502949 2.384964 2.857470 2.705884 1.893272 1.505890 1.470370 1.472162 1.482691 1.486285 1.365460 1.345071 1.470451 1.531805 1.701760 1.647676 1.445356 1.634752 1.495677 1.276749 1.182115 1.514150 1.134046 2.264960 1.332689 1.308598 1.440095 1.289278 1.198598 1.385771 1.309165 1.238962 1.402593 1.337225 1.513686 1.447549 1.283097 1.170643 1.289689 1.627275 1.329602 1.121232 1.303627 1.247594 1.371576 1.474352 1.397729 1.338782 1.474748 1.971996 2.118884 1.333742 1.342371 2.336926 2.391062 2.431563 2.018204 2.326761 2.357855 1.539548 2.016623 1.493612 1.121770 1.260866 1.245515 1.100896 1.273361 1.128209 1.173160 1.334434 1.597051 1.263681 1.282474 1.177701 1.675806 1.309164 1.296414 1.504496 1.677647 1.677455 1.422635 1.106822 0.903572 0.976466 1.136592 1.426501 1.319670 1.401498 1.649236 1.315232 1.300453 1.345374 1.508591 1.346058 1.754924 1.625182 1.429637 1.523104 1.374059 1.651539 1.544539 1.958727 1.405120 1.780142 1.405588 1.343045 1.535009 1.524001 1.538707 1.478378 1.722386 1.646890 1.802724 1.701401 1.506491 1.613809 1.779212 1.797723 2.007102 0.985676 2.338803 2.132431 2.596578 2.186567 2.505535 2.458213 1.690291 2.380754 1.899896 2.519644 2.580448 2.351000 2.235447 2.993733 2.209315 2.487300 2.218999 2.125602 2.135080 2.263522 1.755092 2.057870 1.970532 2.024988 2.045469 2.056877 1.900061 2.538784 2.008378 2.159973 2.324342 2.160947 2.345800 2.608219 2.639302 2.467049 2.296178 2.782473 2.707006 2.720980 2.774850 2.769286 2.791932 2.963214 2.829203 2.866106 2.863935 3.039935 2.992518 2.989683 2.846805 3.018389 2.964479 2.948704 3.036858 2.891044 2.939408 2.704769 2.784983 2.866761 2.845429 2.721281 2.727065 2.774118 2.791409 2.674646 2.709076 2.769792 2.770804 2.785700 2.878611 2.808600 2.757312 2.761977 2.954864 2.822638 2.659956 2.874889 2.916612 2.902868 2.976694 3.051012 3.567626 3.236264 3.363619 3.751448 4.703637 5.232516 5.207363 5.407583 57.399514 57.401593 57.416644 57.419842 57.414409 57.413173 57.393100 57.376202 57.390000 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-0.000001218 0.000006158 0.000019215 0.000029360 0.000024085 0.000037518 -0.000019932 -0.000010576 -0.000017225 0.000008208 0.000027011 -0.000006181 0.000007038 0.000018246 0.000010526 0.000009098 -0.000011935 0.000011941 0.000008951 -0.000002999 -0.000000732 0.000007367 -0.000002825 -0.000004419 -0.000003166 0.000024525 -0.000004203 -0.000021992 0.000001526 0.000007221 0.000010082 -0.000007759 0.000007919 0.000007815 -0.000005009 -0.000013593 0.000023686 -0.000015678 258.16479999999984 AuxInfo=1/0/N:18,19,20,14,13,12,10,9,11,8,6,15,16,17,7,5,2,3,4,1/E:(1,2,3)/CRV:12.3,13.3,18.1,19.1/rA:45OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s8s9;s7;s8;s11s12;s7;s2s3s7;s1s4s5;s1;s17;s17;s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s2;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000180348 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,20,14,13,12,10,9,11,8,6,15,16,17,7,5,2,3,4,1/E:(1,2,3)/CRV:12.3,13.3,18.1,19.1/rA:45OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s8s9;s7;s8;s11s12;s7;s2s3s7;s1s4s5;s1;s17;s17;s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s2;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2607.inp" -scrdir="/scratch/" chk=000180348-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 000180348 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 16 16 16 16 14 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 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 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 2 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 (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| 0.000465 0.000087 0.069039 0.019119 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.191281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.8174748373 250 580 250 77 77 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 45 45 45 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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,14,13,12,10,9,11,8,6,15,16,17,7,5,2,3,4,1/E:(1,2,3)/CRV:12.3,13.3,18.1,19.1/rA:45OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s8s9;s7;s8;s11s12;s7;s2s3s7;s1s4s5;s1;s17;s17;s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s2;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588019 0.000000 5.958141 2.312407 0.000000 2.373449 6.320851 7.061058 0.000000 2.293073 4.280984 4.794481 2.335030 0.000000 2.777124 2.867830 3.535032 3.716474 1.477578 0.000000 3.658760 2.438810 2.500878 4.648144 2.532105 1.584782 0.000000 3.696723 5.224365 5.158847 2.855518 1.488796 2.447489 3.261945 0.000000 4.026938 3.462995 3.650905 4.520803 2.359632 1.554902 2.631336 2.502683 0.000000 4.554763 4.848715 4.563770 4.203830 2.399522 2.480255 3.364260 1.566061 1.559216 0.000000 4.710426 3.773620 2.815030 5.015137 3.043462 2.636538 1.562594 3.091010 3.184209 3.248062 0.000000 4.568193 5.794132 5.261770 3.554129 2.520935 3.351538 3.468171 1.554784 3.612890 2.616218 2.648085 0.000000 4.603993 5.068347 4.366396 4.241621 2.877270 3.238402 2.641955 2.620395 3.883215 3.417018 1.551916 1.552824 0.000000 3.311833 2.898495 3.513615 4.637821 3.104983 2.562378 1.556472 4.159860 3.973381 4.673989 2.570084 4.203310 3.156319 0.000000 4.749868 1.407690 1.251982 6.037961 3.831469 2.507122 1.534154 4.484318 3.015322 4.108233 2.501662 4.779485 3.938044 2.496448 0.000000 1.405259 5.067149 5.946674 1.264962 1.380836 2.559481 3.548132 2.493160 3.572576 3.626367 4.187564 3.379525 3.764397 3.577204 4.865334 0.000000 1.521695 5.807276 7.363060 2.914060 3.723386 4.291302 5.089563 5.016767 5.495829 5.976100 6.130354 5.819610 5.883460 4.465000 6.130612 2.536340 0.000000 2.505383 6.682760 7.992467 3.058957 4.316730 5.104878 5.596583 5.455472 6.424472 6.678333 6.387022 5.892691 5.853254 4.720018 6.808037 3.073363 1.542268 0.000000 2.374319 5.472080 7.354855 4.365681 4.633922 4.747941 5.374009 6.065893 5.999078 6.802041 6.652903 6.883812 6.704718 4.576201 6.105913 3.723083 1.539334 2.544750 0.000000 2.502692 6.790007 8.354032 3.074128 4.309770 5.021946 6.127929 5.378669 5.910107 6.257543 7.111771 6.399747 6.793943 5.776582 7.143060 3.077544 1.542250 2.565486 2.546197 0.000000 2.354611 2.548685 3.929517 3.937234 2.116464 1.100259 2.185493 3.356657 2.217792 3.396248 3.552781 4.356270 4.190440 2.682790 2.758902 2.691014 3.750441 4.784934 3.932043 4.501831 0.000000 3.911779 6.152831 6.235875 2.477605 2.104164 3.301348 4.293704 1.103662 3.268477 2.218933 4.170057 2.174121 3.497699 5.050477 5.524910 2.574117 5.018245 5.425565 6.240030 5.094449 4.035738 0.000000 4.906450 3.130014 2.898182 5.563828 3.310277 2.226662 2.735051 3.376610 1.103968 2.224343 3.187494 4.206726 4.229591 4.211684 2.576231 4.570075 6.387600 7.308521 6.726612 6.897101 2.803979 4.232388 0.000000 4.075813 3.838142 4.450828 4.680847 2.843664 2.176785 3.510759 3.117570 1.103944 2.200509 4.256959 4.459041 4.881960 4.683319 3.758020 3.772410 5.413121 6.538221 5.853176 5.592100 2.375847 3.598922 1.780049 0.000000 5.082229 5.666140 5.494892 4.512228 3.113460 3.329338 4.407785 2.208998 2.208318 1.103567 4.347834 3.375790 4.414423 5.682566 5.063750 4.118745 6.394055 7.183696 7.280294 6.414792 4.074497 2.352258 2.860434 2.355316 0.000000 5.440574 5.130788 4.320111 5.043497 3.201878 3.135124 3.558280 2.207464 2.215706 1.103155 3.009859 2.612174 3.264923 4.970421 4.155938 4.499183 6.896343 7.485886 7.693206 7.282448 4.145469 2.938963 2.398492 3.028314 1.776227 0.000000 5.480811 3.985250 2.686522 5.929654 4.060816 3.554429 2.156277 4.174904 4.153296 4.310897 1.106812 3.537517 2.173237 2.756211 2.670274 5.101092 6.827944 6.969822 7.214980 7.939148 4.330577 5.237284 3.970458 5.215785 5.403712 3.950519 0.000000 5.356665 4.017226 2.668734 5.526081 3.426386 2.909911 2.196651 3.123052 2.874718 2.791935 1.105900 2.810893 2.198511 3.522110 2.690088 4.730238 6.840428 7.233006 7.386261 7.670463 3.903051 4.194324 2.651694 3.974881 3.831251 2.260369 1.755707 0.000000 5.589145 6.366974 5.500222 4.500127 3.419822 4.063079 4.134422 2.169012 3.945021 2.690868 3.067128 1.108300 2.196066 5.071046 5.243641 4.380304 6.869881 6.983587 7.928301 7.361252 5.129106 2.656153 4.373886 4.805970 3.302610 2.303170 3.865113 2.861994 0.000000 4.700854 6.642266 6.258843 3.233874 2.997630 4.116526 4.284724 2.181124 4.535700 3.515769 3.547788 1.106642 2.166560 4.721543 5.700482 3.430751 5.739666 5.575164 6.952541 6.259981 5.009599 2.330974 5.233480 5.273857 4.107841 3.626354 4.328753 3.863312 1.777392 0.000000 4.072023 5.141016 4.827796 3.823825 2.858401 3.374468 2.768828 3.036817 4.381166 4.106171 2.183445 2.177802 1.105788 2.708761 4.197366 3.379087 5.192830 4.971164 6.008360 6.234283 4.128702 3.780772 4.844700 5.282398 5.077545 4.176699 2.621706 3.096388 3.070031 2.364543 0.000000 5.659147 5.881316 4.840594 5.148277 3.968039 4.300965 3.528802 3.526001 4.821966 4.224580 2.167563 2.160349 1.107769 3.957266 4.644896 4.803222 6.876665 6.698616 7.701919 7.807803 5.260563 4.310531 5.035754 5.858615 5.174462 3.837483 2.340950 2.632850 2.390360 2.557586 1.763148 0.000000 4.354768 3.330312 3.509904 5.561374 4.087057 3.536125 2.204146 4.968220 4.816071 5.448315 2.765063 4.725093 3.409066 1.105577 2.785679 4.587868 5.396526 5.461631 5.417481 6.777083 3.723764 5.904884 4.880512 5.612789 6.508713 5.562811 2.493569 3.756177 5.501503 5.226502 2.964902 3.942362 0.000000 3.099672 2.533546 3.850006 4.921041 3.516240 2.806647 2.204442 4.782841 4.238641 5.198381 3.530971 5.090134 4.194979 1.102022 2.710748 3.776101 4.092801 4.551561 3.865198 5.433816 2.471720 5.594723 4.479077 4.733523 6.120695 5.633118 3.733519 4.364856 5.983951 5.590729 3.722447 5.045619 1.796415 0.000000 2.810842 3.879805 4.470087 3.822758 2.764445 2.787518 2.195389 3.832162 4.271906 4.698826 2.873912 3.785893 2.879539 1.102162 3.463615 2.929747 3.850782 3.855390 4.242636 5.180745 2.976782 4.577233 4.738747 4.948335 5.658468 5.082511 3.210713 3.894579 4.781590 4.070000 2.123447 3.711153 1.791115 1.779898 0.000000 5.542841 0.995575 2.370533 7.292016 5.213520 3.764813 3.300140 6.065643 4.102870 5.517173 4.468592 6.619370 5.868968 3.791115 1.968405 6.038475 6.719902 7.630258 6.273174 7.665734 3.457139 7.005883 3.554274 4.406891 6.282592 5.703033 4.549304 4.571018 7.100009 7.518425 6.015720 6.604741 4.051550 3.412515 4.818419 0.000000 2.712578 6.270374 7.484026 3.537209 4.344349 4.972331 5.149155 5.524903 6.420663 6.738421 5.908310 5.752779 5.431113 4.049941 6.337000 3.325869 2.188027 1.104960 2.777114 3.520176 4.699553 5.689687 7.197099 6.684690 7.390979 7.434943 6.344216 6.852656 6.860224 5.491482 4.455406 6.207423 4.640899 3.922365 3.176027 7.206225 0.000000 3.460538 7.559338 8.989278 3.994815 5.393588 6.145380 6.639388 6.524776 7.452292 7.738246 7.468648 6.970146 6.933234 5.682024 7.789616 4.117529 2.175444 1.105528 2.795558 2.843754 5.735788 6.427167 8.337197 7.492651 8.195354 8.570966 8.013695 8.328366 8.055582 6.596533 6.020143 7.747247 6.365407 5.410865 4.854396 8.474834 1.789628 0.000000 2.816555 7.152414 8.224668 2.418839 4.137323 5.194137 5.745185 5.033255 6.400229 6.393506 6.307226 5.376244 5.539020 5.042223 7.093653 2.852983 2.191617 1.100959 3.505506 2.796284 5.079859 4.851132 7.348482 6.562250 6.839578 7.175537 6.958164 7.105340 6.431953 4.895679 4.694974 6.327851 5.787337 5.089811 4.062966 8.131707 1.797078 1.794737 0.000000 2.601329 5.073256 7.110236 4.730265 4.670130 4.556859 5.345912 6.096157 5.629748 6.594618 6.738595 7.093659 6.978294 4.787661 5.875394 3.948802 2.187726 3.506085 1.103733 2.774451 3.595187 6.294603 6.305163 5.324489 6.996194 7.521817 7.350224 7.347493 8.073555 7.298546 6.425406 8.027524 5.693862 3.980087 4.657048 5.794434 3.781450 3.814662 4.352338 0.000000 2.596192 4.964078 6.804477 4.718083 4.666056 4.611292 4.912585 6.135211 6.001153 6.867801 6.201620 6.771550 6.346547 3.886819 5.581314 3.939555 2.186108 2.774474 1.103951 3.505976 3.832827 6.477423 6.611466 6.021770 7.491386 7.650718 6.619140 7.021228 7.827171 6.892452 5.595744 7.285768 4.593799 3.103861 3.642025 5.753436 2.548479 3.127390 3.784254 1.790957 0.000000 3.367741 6.490921 8.418277 5.088588 5.657603 5.846420 6.453866 7.054665 7.077976 7.845600 7.708294 7.847904 7.688254 5.570205 7.173859 4.635279 2.178463 2.813775 1.104696 2.820485 5.029600 7.141814 7.818390 6.883698 8.277626 8.755841 8.240445 8.468591 8.907665 7.824986 6.929089 8.656254 6.338475 4.843968 5.185191 7.249787 3.154530 2.611308 3.823298 1.794106 1.794321 0.000000 2.811069 7.249542 8.573905 2.435078 4.126016 5.108276 6.262151 4.945605 5.877333 5.946581 7.039176 5.926168 6.525328 6.043229 7.413226 2.853801 2.190605 2.796694 3.505929 1.101069 4.809228 4.472468 6.933505 5.611925 6.019358 6.957999 7.928924 7.547902 6.838088 5.663039 6.017963 7.493100 7.043800 5.892080 5.338620 8.161571 3.800219 3.181790 2.575779 3.784239 4.350194 3.828860 0.000000 3.459614 7.660705 9.327525 4.005519 5.387921 6.074739 7.113127 6.457399 6.995026 7.362209 8.123705 7.421141 7.776683 6.623621 8.098238 4.120595 2.176865 2.843801 2.800184 1.105603 5.493203 6.136886 7.964299 6.646929 7.500208 8.386092 8.905434 8.727600 8.398160 7.207648 7.141682 8.763421 7.571858 6.204165 6.005694 8.510670 3.854664 2.675829 3.178692 3.127541 3.820321 2.622367 1.795034 0.000000 2.708358 6.462714 8.126757 3.560585 4.333468 4.827373 6.090153 5.396812 5.519627 6.015195 7.177729 6.609657 7.049742 5.934881 6.934773 3.333230 2.187292 3.519675 2.777808 1.104767 4.198205 5.145478 6.472088 5.021508 6.074381 7.084902 8.048740 7.618046 7.501711 6.627760 6.624161 8.114960 6.989913 5.507410 5.514748 7.269541 4.353620 3.853262 3.800488 2.547983 3.779111 3.162881 1.796663 1.790042 0.000000 C15H25NO4 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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,14,13,12,10,9,11,8,6,15,16,17,7,5,2,3,4,1/E:(1,2,3)/CRV:12.3,13.3,18.1,19.1/rA:45OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s8s9;s7;s8;s11s12;s7;s2s3s7;s1s4s5;s1;s17;s17;s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s2;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4988331 0.2570619 0.2119197 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= 14535 NPrTT= 72885 LenC2= 13322 LenP2D= 42669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -940.532651099132 -940.460805150806 0.071845948326 -940.846102671302 -0.385297520496 -940.690582438167 0.155520233135 -941.027947333365 -0.337364895198 -941.075730264529 -0.047782931164 -941.076963950077 -0.001233685548 -941.077634482858 -0.000670532781 -941.077675123658 -0.000040640801 -941.077683771934 -0.000008648276 -941.077808401217 -0.000124629282 -941.077809076642 -0.000000675425 -941.077808902731 0.000000173911 -941.077809173558 -0.000000270827 -941.077809201853 -0.000000028295 -941.077809202942 -0.000000001089 -941.077809203129 -0.000000000187 -941.077809203118 0.000000000011 -941.077809203140 -0.000000000022 -941.077809203 19 9.364488473763e+02 -5.762302332824e+03 2.101958201408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130551. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.35D+02 6.76D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.23D+02 3.43D+00. 135 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.26D-01 3.51D-02. 135 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 7.55D-05 9.01D-04. 71 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 5.07D-09 5.24D-06. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.67D-13 7.34D-08. 1 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.78D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 616 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.925 -1.752 176.645 -2.617 -2.932 149.703 336.976 6.277 296.372 -4.316 -11.154 239.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5047.800S Fri Oct 6 03:37:55 2017 -18.81243 -18.78309 -18.76955 -18.72953 -14.02382 -10.03632 -10.03029 -9.96867 -9.94274 -9.93443 -9.93414 -9.90158 -9.89932 -9.89450 -9.89223 -9.89033 -9.88697 -9.88575 -9.87973 -9.87958 -1.01860 -0.98767 -0.93732 -0.90913 -0.86650 -0.75424 -0.73510 -0.71364 -0.70517 -0.64955 -0.62193 -0.61976 -0.61678 -0.60470 -0.59179 -0.55272 -0.54047 -0.51149 -0.48983 -0.47771 -0.45783 -0.44648 -0.43219 -0.41880 -0.40534 -0.40156 -0.39875 -0.39453 -0.38887 -0.38412 -0.37893 -0.37577 -0.36888 -0.36666 -0.35375 -0.34917 -0.34411 -0.33796 -0.33570 -0.33255 -0.32176 -0.31853 -0.31447 -0.30968 -0.30524 -0.30003 -0.29771 -0.29485 -0.28752 -0.27958 -0.27760 -0.27101 -0.26345 -0.23675 -0.23398 -0.20897 -0.19949 -0.05667 0.00228 0.03196 0.04810 0.06755 0.07717 0.08508 0.09333 0.09521 0.10635 0.11293 0.11458 0.11624 0.11943 0.12525 0.12628 0.12731 0.12918 0.13585 0.13713 0.14513 0.15276 0.15620 0.16287 0.16549 0.16884 0.17350 0.17576 0.18441 0.19040 0.19186 0.19958 0.20372 0.20567 0.20876 0.21016 0.21378 0.21747 0.22119 0.22909 0.24438 0.24762 0.25303 0.26293 0.26658 0.27363 0.28147 0.28359 0.28840 0.29096 0.29658 0.30305 0.30852 0.31334 0.32259 0.32729 0.33451 0.34436 0.34866 0.35137 0.36092 0.37207 0.37440 0.37948 0.38534 0.39098 0.39661 0.40466 0.40976 0.41981 0.42523 0.43913 0.44219 0.44657 0.45508 0.46941 0.48032 0.48837 0.49418 0.49949 0.50867 0.51578 0.53050 0.54147 0.55421 0.56698 0.57452 0.58252 0.59222 0.60021 0.61485 0.61843 0.65505 0.67544 0.70241 0.71199 0.74256 0.77529 0.79103 0.79613 0.81050 0.83397 0.84283 0.85097 0.87632 0.88287 0.88930 0.91119 0.92077 0.92638 0.94353 0.96670 0.97456 0.98171 0.99311 1.00036 1.01403 1.01711 1.04397 1.05559 1.06922 1.08792 1.09976 1.10374 1.10743 1.12074 1.12834 1.13735 1.13878 1.14656 1.16584 1.18065 1.19122 1.19846 1.21299 1.22832 1.23227 1.24775 1.25181 1.26408 1.28561 1.29095 1.32895 1.33668 1.36664 1.44660 1.51090 1.57088 1.60587 1.66038 1.74666 1.75591 1.82740 22.38105 22.42389 22.49182 22.51623 22.57206 22.58706 22.63160 22.63438 22.63882 22.64946 22.65258 22.67433 22.69152 22.70385 22.71083 31.55131 41.47423 41.55286 41.57496 41.59023 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 O O O O N 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 -0.340288 -0.430070 -0.219584 -0.310811 -0.223603 -0.109070 0.250835 -0.033944 -0.509475 -0.515122 -0.442145 -0.453297 -0.410826 -0.754921 0.100497 0.288039 0.351769 -0.716346 -0.705207 -0.711142 0.299749 0.256338 0.237533 0.230933 0.240718 0.225209 0.215947 0.222008 0.206164 0.224273 0.214318 0.199127 0.213761 0.245929 0.237149 0.378312 0.215192 0.208268 0.273474 0.225832 0.225401 0.203836 0.271502 0.207258 0.216477 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 O O O O N C C C C C C C C C C C C C C C -0.340288 -0.051759 -0.219584 -0.310811 -0.223603 0.190679 0.250835 0.222394 -0.041009 -0.049195 -0.004189 -0.022859 0.002619 -0.058081 0.100497 0.288039 0.351769 -0.019411 -0.050139 -0.015905 0.00000 -1.34890194e-01 6.11917283e-01 -3.15025938e-01 2.03924741e+02 -1.75179555e+00 1.76645052e+02 -2.61725189e+00 -2.93169632e+00 1.49703260e+02 -13.6527 -3.9580 -0.0004 -0.0003 0.0003 10.7944 33.8874 42.4654 45.2956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8268 42.2808 45.2529 53.1136 81.2754 104.2328 120.3793 132.8412 150.7649 170.2374 176.4251 191.3442 199.9723 228.3041 246.2294 248.0038 260.6710 275.9318 307.1821 311.0032 327.6510 332.1880 344.0399 382.2836 393.0114 411.2866 431.9480 438.3330 464.1106 486.9556 535.8303 571.1617 595.3489 599.7890 663.4535 692.7060 698.5988 723.2476 724.9310 753.6618 777.4312 809.4728 812.2884 825.1474 835.7687 879.6331 901.5074 910.2603 913.3167 920.6478 950.9946 954.6763 959.8536 994.1198 1018.2843 1025.8343 1028.2795 1034.0293 1040.3814 1049.9498 1073.6810 1106.9892 1121.7780 1132.7038 1152.3077 1170.4326 1173.9228 1200.5176 1216.1870 1216.4939 1240.4956 1255.1189 1258.3790 1267.4217 1269.1598 1277.2035 1289.6697 1300.3949 1312.3867 1321.2866 1330.4903 1349.7677 1354.4230 1359.4111 1371.1389 1376.3789 1383.6571 1387.4857 1398.0897 1444.2700 1460.4954 1465.0355 1466.2774 1467.3165 1469.4944 1469.9485 1470.2705 1473.9651 1480.8354 1487.2673 1493.5932 1503.5004 1612.0047 1641.2959 2977.5511 2987.4958 2988.3504 2990.1775 2992.6900 2993.4815 3000.6839 3010.3477 3022.0401 3030.2508 3043.5977 3046.1331 3054.4858 3064.3592 3078.3670 3081.8809 3083.9606 3089.4402 3093.2453 3094.4537 3095.8353 3108.0112 3114.4900 3118.1650 3513.4059 4.0881 3.6742 6.4910 4.3670 4.8683 3.3983 1.9792 3.9266 4.2104 1.1525 1.0938 2.9046 3.3175 2.9095 1.0766 1.0629 3.1865 2.9697 2.6527 3.4367 3.4849 2.6674 3.3718 2.6352 3.2131 2.7367 2.7960 2.9568 3.2723 2.9449 4.8540 2.2297 3.4306 1.3968 2.5260 3.6641 8.3705 4.8364 5.3449 6.2167 3.0551 2.5079 1.7125 2.3703 2.0575 3.0773 2.4862 2.1930 1.5940 1.6519 2.2550 1.2032 2.2345 2.2085 2.3627 2.3722 1.4230 1.4109 2.4048 2.9347 2.0373 1.8957 1.8742 2.5396 1.5379 2.0684 3.5417 1.4499 1.6419 1.5092 1.3456 2.9980 1.6023 1.4624 1.9432 2.1708 1.3643 1.5673 1.4540 1.6082 1.3131 1.6317 1.4365 1.4213 1.2323 1.2320 1.4598 1.5263 1.2210 1.0473 1.0673 1.0587 1.0774 1.0517 1.0723 1.0635 1.0719 1.0871 1.0521 1.0788 1.0794 1.0567 9.6804 8.9767 1.0613 1.0362 1.0355 1.0624 1.0382 1.0365 1.0617 1.0598 1.0645 1.0959 1.0937 1.0960 1.0997 1.1023 1.0993 1.0990 1.1006 1.0979 1.0909 1.0994 1.1000 1.0994 1.0998 1.0991 1.0640 0.0028 0.0039 0.0078 0.0073 0.0189 0.0218 0.0169 0.0408 0.0564 0.0197 0.0201 0.0627 0.0782 0.0894 0.0385 0.0385 0.1276 0.1332 0.1475 0.1958 0.2204 0.1734 0.2351 0.2269 0.2924 0.2727 0.3074 0.3347 0.4153 0.4114 0.8211 0.4286 0.7164 0.2961 0.6551 1.0359 2.4069 1.4905 1.6549 2.0805 1.0879 0.9682 0.6657 0.9509 0.8468 1.4029 1.1905 1.0706 0.7834 0.8249 1.2016 0.6461 1.2130 1.2860 1.4434 1.4708 0.8865 0.8888 1.5336 1.9061 1.3837 1.3687 1.3896 1.9197 1.2031 1.6695 2.8757 1.2312 1.4309 1.3159 1.2200 2.7826 1.4949 1.3841 1.8441 2.0863 1.3370 1.5616 1.4755 1.6542 1.3695 1.7515 1.5526 1.5476 1.3649 1.3752 1.6467 1.7312 1.4062 1.2871 1.3413 1.3388 1.3648 1.3341 1.3643 1.3539 1.3652 1.3916 1.3593 1.4060 1.4187 1.4074 14.8210 14.2475 5.5437 5.4486 5.4484 5.5965 5.4787 5.4723 5.6325 5.6584 5.7277 5.9291 5.9695 5.9918 6.0453 6.0983 6.1379 6.1501 6.1671 6.1740 6.1496 6.2026 6.2116 6.2568 6.2855 6.2963 7.7385 0.0637 0.2132 0.8286 1.1517 2.2825 1.0610 0.0245 0.4329 0.5378 0.7359 0.0634 1.8557 0.2224 1.9348 0.0810 0.0740 2.2696 2.5370 2.4859 8.8657 4.9023 1.6717 0.9862 5.9548 5.5736 1.8708 1.1500 2.7862 3.0128 4.7745 12.3775 14.6343 26.2371 90.8829 8.2731 6.5828 21.6816 7.9971 10.2951 1.5810 2.8306 13.1203 3.2242 15.7075 16.7552 47.6327 28.2159 33.2887 0.7721 1.8151 40.6596 0.2969 7.7786 54.1724 182.6537 26.4571 0.0878 3.4736 87.0977 65.4003 18.6501 27.5884 8.0134 2.5150 23.3271 286.4957 37.6059 0.8762 3.7279 12.6532 11.7606 24.1181 50.1090 0.0260 7.1137 29.1258 1.5567 37.0800 23.6216 66.1091 0.0300 38.8411 22.8096 23.7680 43.9285 48.8873 86.0412 57.1764 56.4264 0.6039 4.3110 7.4867 10.0591 3.1559 27.6275 25.8515 7.8093 19.7583 4.6397 7.5234 34.4795 39.9399 450.7440 170.9766 22.9981 25.0097 12.3907 33.5543 19.5842 32.2513 31.9661 26.9403 29.1392 23.7750 26.5840 21.3474 68.4182 0.0365 10.3987 23.6934 38.1014 20.3243 29.5072 51.6766 38.3115 14.7727 3.5771 13.3883 24.1618 8 8 8 8 7 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 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