Gaussian 09 GINC-KIMIK2035 CBGUSER 000292317 EM64L-G09RevD.01 10-Apr-2018 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 382.28209999999973 0 1 AuxInfo=1/0/N:15,16,17,13,14,18,19,27,20,21,25,26,11,12,28,22,23,24,10,9,8,6,7,3,4,5,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(22,23)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,25.1,26.1/rA:53SOOO1O1O1O1NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;;s9s10;s9;s9;s9;s10;s10;s10;s12;s12;s18;s19;s2s20s21;s2;s1s23;s23;s24;s25;s8s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24244.inp" -scrdir="/scratch/" chk=000292317.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 000292317 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 2 3 6 7 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 25 25 26 26 27 27 3 4 5 24 22 23 53 8 8 28 11 12 13 14 11 15 16 17 29 30 18 19 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 20 46 21 47 22 48 22 49 24 25 26 27 50 28 51 28 52 1.6873 1.4436 1.4302 1.7179 1.4236 1.355 0.97 1.2209 1.2189 1.469 1.5521 1.5322 1.5504 1.5361 1.5549 1.5487 1.541 1.5368 1.1093 1.1096 1.4099 1.4044 1.0943 1.0959 1.0948 1.0948 1.0971 1.099 1.0938 1.094 1.0949 1.0937 1.095 1.0969 1.0952 1.0946 1.0943 1.3943 1.0925 1.3985 1.091 1.3962 1.0904 1.3933 1.0883 1.4104 1.4146 1.3968 1.381 1.091 1.4014 1.1067 1.4178 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 22 1 6 6 7 11 11 11 12 12 13 11 11 11 15 15 16 9 9 9 10 10 29 9 9 18 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 10 10 10 43 43 44 12 12 20 12 12 21 18 18 22 19 19 22 2 2 20 2 2 24 1 1 23 23 23 27 24 24 28 25 25 28 8 8 26 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 5 24 5 24 24 23 53 7 28 28 12 13 14 13 14 14 15 16 17 16 17 17 10 29 30 29 30 30 18 19 19 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 22 48 48 22 49 49 20 21 21 24 25 25 23 26 26 27 50 50 28 51 51 28 52 52 26 27 27 103.0321 107.7766 100.8563 120.4478 109.592 112.7829 119.7008 115.5687 125.0665 117.3188 117.6146 111.5917 107.8931 110.8373 106.0148 112.5348 107.6652 106.9112 111.369 112.6631 108.0158 108.4553 109.2579 120.544 107.5054 107.7669 107.3331 107.8347 104.8046 119.0236 122.0976 118.8294 112.2692 111.1649 111.4207 107.1429 107.3527 107.2256 112.1815 110.7045 111.6728 106.8454 108.4274 106.7395 111.7791 111.6898 111.2052 107.7528 107.0406 107.1201 111.7708 111.2454 111.5454 107.3318 107.6288 107.0757 111.1406 111.5483 111.742 107.3387 107.1828 107.6551 121.358 119.6006 119.041 121.1772 120.5086 118.3128 117.5221 121.954 120.5086 117.7034 121.2272 121.0578 115.9752 120.325 123.4032 113.1912 124.9781 121.8298 121.6594 119.6436 118.697 118.84 120.2573 120.9018 119.7548 120.5532 119.6915 119.8763 121.1779 118.9459 119.9422 119.0675 120.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 24 3 3 4 4 5 5 23 23 22 22 6 6 7 7 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 11 11 11 16 16 16 17 17 17 11 11 11 15 15 15 17 17 17 11 11 11 15 15 15 16 16 16 9 9 19 19 9 9 18 18 12 12 46 46 12 12 47 47 18 18 48 48 19 19 49 49 2 2 25 25 2 2 24 24 1 1 23 23 23 23 50 50 24 24 51 51 25 25 52 52 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 3 3 24 24 24 24 24 24 22 22 23 23 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 53 53 53 23 26 23 26 23 26 20 21 24 25 26 27 26 27 10 29 30 10 29 30 10 29 30 18 19 18 19 18 19 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 29 30 9 29 30 9 29 30 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 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 2 21 2 21 2 20 2 20 1 26 1 26 27 50 27 50 28 51 28 51 28 52 28 52 8 27 8 27 8 26 8 26 30.0479 -98.3003 143.3043 73.8613 -106.248 -177.9603 1.9304 -40.8298 139.0609 -113.3434 72.701 -179.6973 0.6462 -179.8232 0.107 0.2301 -179.8398 68.4715 -168.2411 -55.7578 -175.4526 -52.1652 60.3181 -57.8021 65.4854 177.9687 48.2186 -134.3675 -68.9985 108.4154 173.5563 -9.0297 -56.8612 -176.8677 63.5936 62.807 -57.1996 -176.7382 -176.5385 63.4549 -56.0837 -175.5366 -56.2842 62.5011 58.7158 177.9681 -63.2465 -57.747 61.5054 -179.7092 -165.8035 70.8268 -41.6063 76.4162 -46.9535 -159.3866 -46.7577 -170.1273 77.4396 62.5208 -58.2953 -177.9076 -177.5217 61.6622 -57.9502 -59.2166 179.9673 60.3549 51.1283 171.0919 -69.4218 -65.9828 53.9807 173.4671 176.2266 -63.8099 55.6765 -174.7074 -54.9566 65.6093 -56.5647 63.1861 -176.248 60.9495 -179.2997 -58.7338 178.4558 -1.7515 0.9565 -179.2509 -178.2332 1.324 -0.8144 178.7428 -0.4575 -179.0409 179.7487 1.1653 0.1866 178.9551 -179.38 -0.6115 -173.9535 -0.204 4.6515 178.401 173.8271 0.338 -4.9436 -178.4326 -1.0906 179.0177 178.5782 -1.3136 -179.4266 0.9142 0.945 -178.7142 -179.1395 0.6077 0.7544 -179.4983 -0.0226 179.956 179.6343 -0.3871 -179.9346 0.1366 0.316 -179.6128 179.5573 -0.5133 -0.4218 179.5076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 19429 LenP2D= 58628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.80D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00100 0.00221 0.00238 0.00241 0.00286 0.00347 0.00446 0.00644 0.00780 0.00952 0.01060 0.01606 0.01613 0.01678 0.01831 0.01955 0.02014 0.02034 0.02054 0.02067 0.02091 0.02096 0.02121 0.02135 0.02149 0.02152 0.02157 0.02170 0.02196 0.02473 0.03147 0.04274 0.04528 0.05104 0.05255 0.05294 0.05314 0.05334 0.05391 0.05417 0.05456 0.05527 0.05539 0.05565 0.05601 0.05983 0.06403 0.06788 0.09467 0.09840 0.10207 0.10493 0.12300 0.12903 0.13626 0.14819 0.14871 0.15750 0.15837 0.15849 0.15949 0.15964 0.15983 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16008 0.16012 0.16027 0.16033 0.16054 0.16098 0.16144 0.16252 0.16395 0.16768 0.17672 0.19580 0.21278 0.22019 0.22328 0.22980 0.23365 0.23627 0.24423 0.24539 0.24977 0.25002 0.25140 0.25339 0.25617 0.26287 0.26521 0.27430 0.27612 0.27858 0.28078 0.28624 0.28677 0.29149 0.30447 0.32248 0.32706 0.32826 0.33098 0.33594 0.33786 0.33905 0.33959 0.34055 0.34157 0.34226 0.34252 0.34260 0.34291 0.34316 0.34366 0.34382 0.34394 0.34439 0.34573 0.34617 0.34730 0.34781 0.34992 0.35113 0.35905 0.40098 0.41221 0.41483 0.41568 0.41840 0.43190 0.44100 0.44444 0.45168 0.45209 0.45814 0.46509 0.47541 0.49210 0.52885 0.55528 0.68954 0.86136 0.95436 1.00936 RFO step: Lambda=-2.89961983D-08. 1 2 0.00108765 0.00000077 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 3.50159 3.05028 3.05297 3.55533 2.71701 2.60960 1.89222 2.44274 2.43825 2.79390 2.97746 2.92763 2.95984 2.92858 2.97069 2.94389 2.93902 2.93169 2.09876 2.09593 2.68941 2.68257 2.08814 2.08869 2.08979 2.09049 2.08694 2.08577 2.09103 2.09157 2.09030 2.09184 2.09131 2.08285 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2.66524 2.06952 2.67070 2.06579 1.90731 1.89565 1.67201 2.08704 1.86446 1.99137 2.10238 1.86116 2.17107 2.05287 2.05925 1.95279 1.85561 1.95570 1.86858 1.95706 1.86673 1.85335 1.95319 1.97852 1.87412 1.88839 1.91141 2.14949 1.85761 1.86550 1.86402 1.86775 1.83782 2.09503 2.13886 2.04822 1.95043 1.93348 1.92179 1.88312 1.88251 1.89057 1.93589 1.91625 1.96857 1.87539 1.88523 1.87926 1.93949 1.93875 1.93323 1.88389 1.88424 1.88200 1.93457 1.92089 1.96569 1.87933 1.88381 1.87648 1.91616 1.94351 1.95731 1.88518 1.87879 1.88024 2.12788 2.09357 2.06173 2.12594 2.09604 2.06119 2.07028 2.12302 2.08981 2.07125 2.11169 2.10013 2.05351 2.10345 2.12234 2.04851 2.17347 2.06095 2.10702 2.02954 2.14659 2.09643 2.08293 2.10381 2.04913 2.11923 2.11482 2.09091 2.11603 2.07624 2.07723 2.08364 2.12232 1.73913 -0.56537 -2.62233 1.15735 -1.99147 3.11520 -0.03363 -0.82154 2.31283 -2.01506 1.21963 -3.01946 0.14735 3.13825 -0.00324 -0.00431 3.13738 1.26545 -2.86141 -0.90404 -2.98344 -0.82711 1.13026 -0.94982 1.20650 -3.11931 0.93791 -2.25494 -1.08853 2.00181 -3.13074 -0.04040 -0.97348 -3.07395 1.11830 1.11649 -0.98399 -3.07492 -3.06588 1.11683 -0.97410 -2.95169 -0.88163 1.21414 1.11851 -3.09461 -0.99884 -0.92480 1.14526 -3.04215 -2.84644 1.28331 -0.67796 1.39693 -0.75650 -2.71777 -0.77543 -2.92887 1.39305 1.13107 -0.96659 -3.05770 -3.06002 1.12550 -0.96561 -0.99840 -3.09606 1.09602 0.95932 3.03639 -1.15323 -1.06793 1.00914 3.10270 -3.11458 -1.03751 1.05606 -3.03609 -0.94915 1.15932 -0.98541 1.10152 -3.07319 1.05225 3.13919 -1.03552 3.11533 -0.02281 0.02238 -3.11576 -3.11125 0.02645 -0.01962 3.11809 -0.00164 -3.13062 3.13656 0.00758 -0.00372 3.12152 -3.14150 -0.01626 -3.07062 -0.02319 0.05860 3.10603 3.07059 0.02582 -0.05476 -3.09953 0.00796 -3.12590 3.12601 -0.00785 3.11672 -0.01841 0.00051 -3.13462 -3.12576 0.01845 0.00842 -3.13056 0.00574 -3.13379 3.14080 0.00126 3.13991 -0.00179 -0.00429 3.13720 3.13632 -0.00517 -0.00729 3.13441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.005697 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.530277e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 2 3 6 7 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 25 25 26 26 27 27 3 4 5 24 22 23 53 8 8 28 11 12 13 14 11 15 16 17 29 30 18 19 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 20 46 21 47 22 48 22 49 24 25 26 27 50 28 51 28 52 1.853 1.6141 1.6156 1.8814 1.4378 1.3809 1.0013 1.2926 1.2903 1.4785 1.5756 1.5492 1.5663 1.5497 1.572 1.5578 1.5553 1.5514 1.1106 1.1091 1.4232 1.4196 1.105 1.1053 1.1059 1.1062 1.1044 1.1037 1.1065 1.1068 1.1061 1.107 1.1067 1.1022 1.1069 1.1056 1.1045 1.4097 1.095 1.4128 1.0932 1.4064 1.0939 1.4063 1.095 1.4191 1.4214 1.3961 1.4031 1.0931 1.4104 1.0951 1.4133 1.0932 -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 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 3 3 3 4 4 5 22 1 6 6 7 11 11 11 12 12 13 11 11 11 15 15 16 9 9 9 10 10 29 9 9 18 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 10 10 10 43 43 44 12 12 20 12 12 21 18 18 22 19 19 22 2 2 20 2 2 24 1 1 23 23 23 27 24 24 28 25 25 28 8 8 26 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 5 24 5 24 24 23 53 7 28 28 12 13 14 13 14 14 15 16 17 16 17 17 10 29 30 29 30 30 18 19 19 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 22 48 48 22 49 49 20 21 21 24 25 25 23 26 26 27 50 50 28 51 51 28 52 52 26 27 27 109.274 108.6024 95.8095 119.5886 106.8216 114.0979 120.4608 106.6178 124.3912 117.6214 117.9874 111.8894 106.3191 112.0504 107.0624 112.1304 106.9558 106.1884 111.9139 113.3571 107.3795 108.1985 109.514 123.153 106.4343 106.8897 106.8016 107.0121 105.2978 120.0383 122.5479 117.3524 111.7513 110.7789 110.11 107.8961 107.8602 108.3226 110.9188 109.7927 112.7906 107.4533 108.0159 107.6721 111.1264 111.081 110.7657 107.9385 107.9583 107.8313 110.8448 110.0568 112.6254 107.6774 107.9351 107.5146 109.7885 111.3551 112.1437 108.0126 107.6478 107.7295 121.9186 119.9529 118.1282 121.8087 120.0936 118.0973 118.6213 121.6405 119.7343 118.6756 120.9883 120.3294 117.6549 120.5255 121.5972 117.3711 124.5262 118.0874 120.7268 116.2862 122.9857 120.1157 119.3418 120.5415 117.4097 121.4227 121.1675 119.8008 121.2418 118.9572 119.0178 119.3839 121.5983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 24 3 3 4 4 5 5 23 23 22 22 6 6 7 7 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 11 11 11 16 16 16 17 17 17 11 11 11 15 15 15 17 17 17 11 11 11 15 15 15 16 16 16 9 9 19 19 9 9 18 18 12 12 46 46 12 12 47 47 18 18 48 48 19 19 49 49 2 2 25 25 2 2 24 24 1 1 23 23 23 23 50 50 24 24 51 51 25 25 52 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 3 3 3 24 24 24 24 24 24 22 22 23 23 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 53 53 53 23 26 23 26 23 26 20 21 24 25 26 27 26 27 10 29 30 10 29 30 10 29 30 18 19 18 19 18 19 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 29 30 9 29 30 9 29 30 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 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 2 21 2 21 2 20 2 20 1 26 1 26 27 50 27 50 28 51 28 51 28 52 28 52 8 27 8 27 8 26 8 99.7485 -32.2893 -150.1468 66.3286 -114.0739 178.5002 -1.9023 -47.0476 132.5499 -115.5443 69.7887 -172.9495 8.5018 179.8085 -0.1853 -0.2454 179.7607 72.512 -163.9394 -51.7894 -170.929 -47.3805 64.7696 -54.4128 69.1357 -178.7143 53.7362 -129.1907 -62.3725 114.7005 -179.3822 -2.3092 -55.7702 -176.1187 64.0798 63.9796 -56.3689 -176.1705 -175.6529 63.9987 -55.8029 -169.1155 -50.5076 69.5691 64.0896 -177.3025 -57.2258 -52.9839 65.624 -174.2993 -163.0947 73.5226 -38.848 80.0306 -43.3521 -155.7227 -44.4352 -167.818 79.8115 64.7917 -55.3953 -175.207 -175.3356 64.4774 -55.3342 -57.2141 -177.4012 62.7872 54.9649 173.9718 -66.0775 -61.1897 57.8172 177.7679 -178.4551 -59.4483 60.5025 -173.9539 -54.3806 66.4248 -56.4605 63.1127 -176.0818 60.2894 179.8626 -59.332 178.5016 -1.3002 1.2793 -178.5225 -178.2702 1.5088 -1.1229 178.6561 -0.091 -179.3711 179.7143 0.4343 -0.2128 178.8494 -179.996 -0.9339 -175.9367 -1.3303 3.3575 177.9639 175.9328 1.4794 -3.1357 -177.5892 0.4632 -179.1066 179.1079 -0.4619 178.576 -1.0563 0.0369 -179.5954 -179.0966 1.0506 0.4909 -179.3619 0.3285 -179.5521 179.9564 0.0757 179.9033 -0.103 -0.2436 179.7502 179.694 -0.2997 -0.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.28209999999973 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0.00810 0.01177 -0.00211 0.01651 0.00489 -0.03043 0.02673 -0.04128 0.12877 0.09211 0.04082 0.00537 -0.01896 0.14823 0.00225 0.08097 0.15158 -0.04453 0.07526 -0.08415 0.08060 0.12236 0.03624 -0.08937 -0.13249 0.02609 -0.09337 0.04484 -0.07681 0.14130 0.09383 0.12429 0.03028 -0.23102 0.00608 0.27133 0.30770 -0.25512 -0.21279 -0.07232 0.01275 0.32753 0.16416 0.13506 0.13624 0.37734 0.08434 0.04218 -0.73260 -0.35607 -0.18562 0.00757 -0.03839 -0.09846 0.17911 0.29532 0.12156 -0.16876 -0.24119 0.11891 0.02905 -0.03990 -0.17786 0.05106 -0.07782 -0.18238 -0.08650 0.03001 0.02126 0.03420 0.06181 0.01449 0.02668 0.05587 -0.03242 -0.03668 -0.06538 -0.10858 0.11677 -0.05196 0.17882 -0.27762 0.02051 0.02681 -0.01136 -0.04006 0.00184 0.08125 -0.21713 -0.08102 0.03092 -0.01262 0.00488 0.01107 -0.01148 0.32545 0.03005 0.01723 0.00354 0.00509 0.01532 0.01946 -0.00391 0.00077 0.00042 -0.00534 0.00214 -0.00257 0.00035 0.00011 -0.00450 -0.00378 -0.00006 -0.00051 -0.00077 0.00008 -0.00072 -0.00045 -0.00067 -0.00077 -0.00506 -0.00100 0.00008 -0.01067 0.00031 -0.00407 -0.01515 0.00012 0.00056 0.00370 0.00012 -0.00009 0.00000 0.00001 0.00109 -0.00026 -0.00013 0.00004 -0.00001 0.00012 0.00017 0.00015 0.00024 0.00023 0.00032 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00175 0.00041 0.00101 0.00082 -0.00060 -0.00354 0.00089 -0.00028 -0.00294 0.01216 -0.01082 -0.00095 -0.01359 0.00843 0.00619 -0.00218 0.00017 0.00343 -0.03206 0.00841 0.00061 -0.00094 0.00066 0.00118 0.01793 0.06839 0.03255 -0.03131 0.01554 0.03850 -0.01069 0.00340 -0.01646 -0.01889 0.00139 0.01897 0.00717 0.00026 0.01093 0.00549 -0.00447 0.00325 0.00030 -0.01262 0.01384 0.00512 -0.00705 -0.00841 -0.00310 -0.06535 -0.03017 -0.03120 -0.00171 0.00207 -0.01541 -0.00245 0.00417 -0.00165 -0.00230 0.00788 0.00689 0.00181 -0.00137 0.00105 -0.00716 -0.00561 0.01346 0.01783 0.00263 -0.00575 -0.01304 0.00823 -0.01149 -0.00419 -0.00749 -0.01512 -0.00017 -0.00085 -0.00564 0.00496 -0.00266 -0.08211 -0.02045 0.00223 -0.07694 0.37503 0.04538 0.38885 -0.34044 -0.19243 1.36076 0.28133 0.37096 -0.21149 0.22883 0.07782 -0.09176 -0.08177 0.02520 -0.00254 0.01820 -0.04127 -0.02947 -0.04560 0.05693 0.02806 -0.02030 -0.03430 -0.00826 -0.03539 -0.00444 -0.00921 -0.01540 0.03367 -0.00144 0.01047 -0.02938 0.07872 0.00175 0.03929 0.00200 0.02650 -0.00680 0.10986 0.15467 0.02864 -0.02007 -0.01263 0.06419 0.01817 0.00265 0.04494 0.01519 -0.01443 -0.02706 -0.02477 -0.01890 -0.00465 0.04576 -0.00041 0.04509 0.08473 -0.04963 0.04858 0.02429 -0.00991 -0.03529 0.04563 0.05961 -0.00307 -0.01663 -0.01082 0.00692 0.04636 -0.08905 0.06728 -0.01524 -0.02519 -0.01830 -0.02183 -0.00230 0.00249 0.03769 -0.01412 0.06250 -0.06757 -0.08080 -0.08920 0.18918 -0.00777 0.01929 -0.07316 0.02277 0.13945 -0.00146 -0.08376 -0.01408 -0.00673 0.11502 -0.03955 0.01067 0.07443 0.01622 0.00657 -0.04196 -0.03764 0.00372 -0.09179 0.10945 0.09777 0.05982 0.00282 0.08226 0.20961 0.06228 0.05799 0.12593 0.02617 0.12476 -0.01492 -0.01302 -0.04334 -0.05430 -0.16587 -0.10274 0.03902 -0.13251 -0.03113 0.17789 0.19984 -0.06153 -0.00967 -0.21447 0.00036 -0.16141 -0.55256 -0.76261 0.50585 0.42156 -0.02800 0.18464 -1.23076 -0.46577 -0.40752 -0.21187 -0.50899 0.00095 -0.14143 0.40085 0.04001 0.02157 0.23807 0.14837 -0.39551 0.06571 -0.16076 0.04635 -0.18770 0.02756 -0.00388 0.08881 -0.02466 0.07467 0.06523 -0.01717 -0.04904 -0.05675 0.08961 0.05849 0.01069 0.04686 -0.00201 0.03158 0.05825 -0.04497 -0.01006 -0.04975 -0.06429 0.08210 -0.03073 0.12380 -0.14674 -0.01281 0.02520 -0.02267 -0.07642 -0.01315 0.09904 -0.17420 -0.07250 0.01676 -0.02918 -0.01760 -0.06942 0.01304 -0.14019 -0.00506 0.13813 -0.12939 0.01533 -0.01812 -0.13213 -0.01554 -0.00216 0.00236 -0.01147 -0.00142 0.00122 0.00088 -0.00068 -0.00659 -0.00453 0.00037 -0.00026 -0.00064 -0.00052 -0.00605 0.00107 0.00150 0.00005 -0.00151 0.00007 -0.00169 -0.05964 0.00085 0.00442 -0.00416 0.01171 -0.00194 -0.02668 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -7.9301 -0.5580 2.6319 8.3740 -198.0582 -189.0135 -172.1936 9.8196 9.2655 8.2716 -11.6364 -2.5918 14.2282 9.8196 9.2655 8.2716 -331.6539 8.1990 35.1783 -59.0511 88.5579 64.8100 -16.4328 -19.9246 38.7344 38.9589 -18000.9994 -3988.2005 -1135.8030 35.2215 824.1651 -92.1382 208.5057 574.6431 88.0073 -3755.1369 -2970.3453 -888.5084 200.0783 327.6586 -243.1142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.28209999999973 AuxInfo=1/0/N:15,16,17,13,14,18,19,27,20,21,25,26,11,12,28,22,23,24,10,9,8,6,7,3,4,5,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(22,23)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,25.1,26.1/rA:53SOOO1O1O1O1NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;;s9s10;s9;s9;s9;s10;s10;s10;s12;s12;s18;s19;s2s20s21;s2;s1s23;s23;s24;s25;s8s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2605782 0.0717616 0.0603458 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= 317 317 320 320 321 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 19162 LenP2D= 57604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 317 317 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1678.21789276215 -1677.80600402623 0.411888735918 -1676.74337350758 1.062630518645 -1677.74918664639 -1.005813138805 -1678.98963094589 -1.240444299499 -1679.05172328020 -0.062092334307 -1679.19185872440 -0.140135444210 -1679.20081699469 -0.008958270287 -1679.21190684836 -0.011089853670 -1679.21347785921 -0.001571010846 -1679.21367488193 -0.000197022724 -1679.21368767028 -0.000012788344 -1679.21369177542 -0.000004105139 -1679.21373247618 -0.000040700763 -1679.21374316942 -0.000010693243 -1679.21372932661 0.000013842814 -1679.21374560790 -0.000016281296 -1679.21374759376 -0.000001985853 -1679.21374769706 -0.000000103302 -1679.21374770317 -0.000000006114 -1679.21374770347 -0.000000000295 -1679.21374770356 -0.000000000088 -1679.21374770371 -0.000000000159 -1679.21374770 23 1.674891145344e+03 -9.631609479859e+03 3.429096161249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11992929e+00 -2.19539728e-01 1.03545092e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018368527 -0.043656119 0.096541385 -0.013354325 0.006056591 0.002973330 -0.030094185 0.001308359 0.056568566 0.186899386 0.012057121 -0.046556436 -0.135467130 0.079482116 -0.125137614 -0.025362829 -0.091501256 0.020242002 0.090678173 0.033635082 -0.018507675 -0.050530049 0.046779342 -0.001669543 -0.001889898 0.003152920 0.002022689 -0.002332682 -0.002697479 -0.003632778 -0.004539140 0.002033296 -0.005638739 -0.008105903 -0.000784841 0.000836204 -0.002083211 0.003018788 0.000694192 0.000794883 -0.002962042 0.003031482 0.000528782 -0.000865297 0.001995855 0.001510976 -0.002281454 0.003908195 0.002098266 -0.001842494 -0.000227405 -0.005528966 0.001652488 -0.005076609 -0.002328014 -0.001221784 0.008304100 0.000338119 0.001952461 -0.003297483 0.002552674 0.000520356 0.002857776 0.007453549 0.005586661 -0.004823857 0.001928410 0.000957102 -0.000403613 -0.007396652 -0.068401243 0.017107758 -0.007775994 0.006719272 -0.000895310 0.019819541 0.003404924 -0.002888791 0.013805393 -0.015218825 0.000727922 -0.019067857 0.007152437 0.000633054 -0.000670591 0.000455746 0.000658567 -0.000569508 -0.000949281 0.000318786 0.001657332 0.001414680 -0.007019256 0.003740649 0.003255836 0.004336273 -0.007730466 -0.001806320 0.001249768 0.002237845 0.005113307 0.004164237 -0.005302036 0.000032611 -0.001004565 0.003831273 0.002231513 0.003420598 0.004496791 0.004672267 -0.005560871 -0.008082994 0.002697126 -0.000290596 0.001231544 -0.007620437 0.000842572 -0.008047273 0.002602042 -0.000749981 0.001396738 -0.007351807 -0.002476561 -0.001251283 -0.003153835 0.001545844 -0.001398483 -0.008013573 -0.000935842 0.003375983 0.002736422 -0.004310540 0.002706963 0.001322622 0.004940745 0.000338104 0.000691446 -0.001145362 -0.000657724 -0.000976750 0.000753064 0.001868907 0.000874758 -0.001157082 0.003346260 0.000581903 0.002648301 -0.000733883 0.000856567 0.000117219 -0.006632203 -0.001839541 0.001330004 0.001296143 0.003310800 -0.000884859 0.015369122 0.014825418 -0.000479122 0.186899386 0.028099655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1679.31427478953 -1679.31431306136 -0.000038271833 -1679.31431016695 0.000002894413 -1679.31431330909 -0.000003142147 -1679.31431336793 -0.000000058832 -1679.31431340316 -0.000000035238 -1679.31431341382 -0.000000010657 -1679.31431341575 -0.000000001932 -1679.31431341578 -0.000000000031 -1679.31431341590 -0.000000000122 -1679.31431341590 0.000000000009 -1679.31431342 11 1.672144950900e+03 -9.470357650621e+03 3.350502593933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.335484 -18.849173 -18.813492 -18.810446 -18.810215 -18.795668 -18.794241 -14.222508 -10.036735 -9.996373 -9.994534 -9.994226 -9.971953 -9.967169 -9.961223 -9.938335 -9.937971 -9.937737 -9.935814 -9.930620 -9.930568 -9.923421 -9.904123 -9.898586 -9.898426 -9.888624 -9.887957 -9.887373 -7.925497 -5.944964 -5.944198 -5.942849 -1.120164 -1.035944 -1.015676 -0.965053 -0.930354 -0.911217 -0.850325 -0.812401 -0.776202 -0.763347 -0.750516 -0.736260 -0.707661 -0.699987 -0.673104 -0.658263 -0.638021 -0.622470 -0.620835 -0.616878 -0.611789 -0.586290 -0.577954 -0.560449 -0.536579 -0.519867 -0.507392 -0.496038 -0.487968 -0.486099 -0.480137 -0.467118 -0.453116 -0.452191 -0.445797 -0.443392 -0.430892 -0.427362 -0.418798 -0.416242 -0.411388 -0.407564 -0.404193 -0.399326 -0.391268 -0.385233 -0.378548 -0.376519 -0.369192 -0.361837 -0.359936 -0.351719 -0.346183 -0.345675 -0.334395 -0.330218 -0.326292 -0.324316 -0.320521 -0.304138 -0.299755 -0.296719 -0.292757 -0.286518 -0.282515 -0.279128 -0.278022 -0.275988 -0.274798 -0.268779 -0.265427 -0.258479 -0.256288 -0.254104 -0.248700 -0.233514 -0.149079 -0.132690 -0.105827 -0.076279 -0.065999 -0.061033 -0.054504 -0.021211 0.000031 0.033604 0.043537 0.051048 0.054233 0.058110 0.063556 0.076498 0.077630 0.083453 0.087350 0.095875 0.098611 0.108685 0.112143 0.115235 0.119697 0.123515 0.125776 0.130344 0.134530 0.137100 0.140552 0.142238 0.147494 0.149751 0.154765 0.157968 0.160591 0.166731 0.174085 0.177288 0.177880 0.182847 0.184092 0.190757 0.195257 0.200166 0.204145 0.211658 0.220833 0.224376 0.228631 0.234646 0.241482 0.243786 0.244312 0.255875 0.263666 0.267270 0.270891 0.277167 0.277999 0.282551 0.288528 0.289368 0.296792 0.302604 0.308392 0.313998 0.320392 0.321185 0.324611 0.332501 0.338754 0.341059 0.344581 0.349063 0.352502 0.355262 0.362051 0.364231 0.367709 0.376691 0.378733 0.380671 0.381754 0.388177 0.395000 0.400165 0.409392 0.414003 0.416385 0.424142 0.426014 0.432562 0.438680 0.448236 0.450591 0.456063 0.466013 0.476820 0.484238 0.487550 0.489615 0.505638 0.509938 0.518434 0.525198 0.526755 0.530893 0.537225 0.548540 0.559078 0.560541 0.568641 0.582349 0.586205 0.597713 0.600324 0.606665 0.615367 0.620180 0.624137 0.631101 0.648185 0.656357 0.663982 0.665709 0.679725 0.691870 0.699744 0.702371 0.728781 0.733174 0.747840 0.758186 0.760488 0.776353 0.784534 0.798261 0.818082 0.822826 0.831632 0.842701 0.852447 0.874982 0.876951 0.888126 0.902530 0.913910 0.929493 0.938306 0.950361 0.956848 0.964197 0.975753 0.978656 0.994160 1.004496 1.007614 1.020481 1.032690 1.035696 1.042288 1.055438 1.069903 1.078607 1.081415 1.096816 1.101428 1.104387 1.134365 1.138030 1.160372 1.166788 1.169567 1.197437 1.214869 1.226501 1.246703 1.256695 1.269259 1.272346 1.283685 1.297546 1.306948 1.313017 1.346269 1.364333 1.387244 1.404663 1.412484 1.432763 1.475765 1.514567 1.534115 1.618866 1.746632 1.809371 5.000023 5.041102 5.079833 7.315406 22.215021 22.319875 22.494536 22.501850 22.525017 22.535492 22.558007 22.585884 22.609915 22.615966 22.634398 22.637252 22.646184 22.658916 22.665237 22.693611 22.699891 22.725429 22.734244 22.766369 31.334539 41.342286 41.405355 41.438146 41.444824 41.543193 41.549152 191.546519 121.098479 29.114720 29.119033 29.116678 29.116851 29.118382 29.117933 22.046779 15.955813 15.954152 15.956140 15.951784 15.953095 15.954218 15.953896 15.960157 15.954822 15.953793 15.953936 15.953811 15.954364 15.961543 15.957303 15.956089 15.955814 15.956393 15.956154 15.956390 18.408714 17.471398 17.476848 17.478067 2.494586 2.545698 2.599332 2.815263 2.774290 2.874820 1.620896 1.521426 1.733376 1.552278 1.756685 1.430458 1.602790 1.740120 2.429741 2.031515 1.295445 1.350010 1.356836 1.360440 1.735131 1.806591 1.536267 1.888920 1.572789 1.289172 2.296133 1.849102 1.922763 1.366650 1.707157 2.074850 1.436068 1.336174 2.373702 1.292694 1.883239 1.397245 2.048632 0.931802 1.163774 1.224692 1.152859 1.162347 1.514442 1.834748 1.231108 1.672855 1.120426 1.341802 1.187827 1.260016 1.213679 1.068975 1.327402 1.376806 1.246083 1.087567 1.145850 1.364126 1.281542 1.470391 2.211556 1.324102 2.099483 1.395582 2.121513 2.276179 1.545735 2.351569 2.381076 1.602548 2.441236 1.321181 2.586846 1.539915 2.486197 3.327136 2.023111 1.978306 1.475052 1.798230 2.525001 2.963621 2.842235 2.007507 1.507951 2.464601 1.907240 1.834414 1.974599 1.451683 1.376108 1.151344 1.203426 1.259092 1.257075 1.178996 1.395737 1.276399 1.272994 1.320811 1.307150 1.645527 1.276394 1.348291 1.862426 1.340900 1.370144 1.818880 1.151791 1.272017 1.202028 1.270496 1.487011 1.153003 1.247349 2.071091 1.246164 1.262346 1.281517 1.411935 1.273721 1.383033 1.764547 1.970915 1.452985 1.472198 1.324423 1.651248 1.613839 1.425112 1.713078 1.367900 1.527986 1.471369 1.386039 1.314620 1.390462 1.639029 1.669440 1.721931 1.599661 1.551032 1.899591 1.837336 1.536863 1.653154 1.835716 1.904728 1.674679 1.984727 1.787962 2.034241 1.974204 2.145863 1.948719 2.047820 1.982023 2.184668 1.278823 1.595237 2.110998 2.159735 2.141639 2.511708 2.284617 2.091881 1.998784 2.281233 1.815405 2.025553 1.976164 1.974804 2.081038 2.216312 2.186508 2.057920 2.110051 2.159795 2.073189 2.445546 2.024514 2.097745 2.284149 2.026760 2.532498 3.029061 2.384075 2.338584 2.470692 2.449226 2.399986 3.014368 2.609278 2.324169 2.203543 2.287709 2.072535 2.118969 2.405708 2.455124 2.489927 2.260059 2.425573 2.394201 2.149923 2.354447 2.416423 2.442416 2.449625 2.594915 2.492875 2.404494 2.646881 2.319244 2.597019 2.702837 2.819227 2.457719 2.762531 3.011778 2.536941 2.880246 2.888729 2.922761 2.827107 3.035395 2.937394 3.086387 2.981990 2.900242 3.021756 2.949862 2.994693 3.019386 2.940778 2.849694 2.936282 2.941879 2.892120 2.810848 2.784243 2.755112 2.983730 2.672549 2.688560 2.644194 2.680345 2.662295 2.659644 2.757469 2.713112 3.346458 2.731532 2.916899 2.794168 3.031478 3.569272 3.317620 2.872128 2.793063 2.880100 4.008827 3.132190 3.411542 3.283746 3.925392 3.211792 3.081727 4.833645 4.792817 5.353189 5.502065 13.808910 13.880111 13.870805 29.712218 57.408458 57.404178 57.412195 57.409469 57.408380 57.406047 57.409409 57.399646 57.397551 57.398004 57.399866 57.398213 57.394476 57.395811 57.399688 57.388541 57.393275 57.394290 57.387101 57.383260 80.066580 105.861393 105.854579 105.851849 105.852019 105.839033 105.838088 495.346344 1.672144950900D+03 PT24706.300S 2018-04-10T06:04:30.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74091 1.22756 0.97496 1.00600 1.17064 0.33344 1.80146 1.80015 1.79771 0.20683 0.20806 0.20876 0.77152 0.75544 0.71790 0.21659 0.46599 0.42972 1.13223 0.85938 0.94005 0.91094 1.01361 1.17017 1.28716 0.16983 0.33216 0.44061 1.13233 0.85948 0.93797 0.93573 1.23273 1.15336 1.07444 0.47967 0.41020 0.40213 1.13252 0.85904 0.95791 1.00989 0.96485 1.22899 1.22398 0.26436 0.46593 0.44775 1.13255 0.85898 0.96464 1.01143 1.11603 1.18615 1.10833 0.34910 0.40941 0.35045 1.13260 0.85893 0.98196 0.90631 1.34464 0.95983 1.04622 0.41486 0.19084 0.34836 1.13260 0.85892 0.98285 0.90595 0.98378 1.31917 1.04672 0.19991 0.39943 0.34606 1.15948 0.83052 0.90021 0.55465 1.00422 0.99824 0.98762 0.13009 0.11958 0.28216 1.17433 0.81387 0.72341 0.52285 0.85155 0.86471 0.87157 0.01621 0.01047 -0.00353 1.17438 0.81403 0.72796 0.45780 0.85944 0.85127 0.85637 -0.05659 0.02358 -0.02972 1.17433 0.81405 0.72118 0.66530 0.89868 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1.17424 0.81422 0.72227 0.72828 0.92050 0.91811 0.87085 0.26010 0.21434 0.15634 1.17429 0.81423 0.72534 0.70960 0.91217 0.91031 0.87102 0.22636 0.23252 0.15237 1.17427 0.81425 0.72447 0.70797 0.89506 0.90611 0.89864 0.20335 0.20956 0.19332 1.17426 0.81421 0.72309 0.72044 0.87277 0.91272 0.91600 0.14458 0.20843 0.23908 1.17436 0.81399 0.75017 0.55968 0.92272 0.77145 0.92380 0.11840 0.23347 0.12199 1.17437 0.81398 0.74870 0.58273 0.90961 0.77140 0.93785 0.00806 0.25437 0.18982 1.17436 0.81403 0.74949 0.57438 0.91855 0.77966 0.92781 0.06678 0.23529 0.17406 1.17434 0.81402 0.74767 0.56146 0.93766 0.78315 0.90846 0.12912 0.24048 0.10313 1.17443 0.81397 0.76955 0.35911 0.72949 0.85693 0.95200 -0.07893 0.20266 -0.11271 1.17446 0.81386 0.78195 0.28866 0.85771 0.87483 0.79670 -0.16889 -0.02474 0.16715 1.17435 0.81380 0.73477 0.68220 0.92169 0.79607 0.87847 0.02380 -0.03297 0.26232 1.17432 0.81408 0.75167 0.52657 0.95995 0.88431 0.79311 0.15020 -0.03569 0.25019 1.17437 0.81394 0.75579 0.59670 0.98599 0.90309 0.72910 0.20499 0.03844 0.18261 1.17440 0.81400 0.75802 0.57732 0.90412 0.97604 0.72623 0.07868 0.15592 0.20199 1.17435 0.81400 0.76468 0.36256 0.86286 0.85969 0.86395 -0.17423 -0.17363 0.22390 0.51333 0.29071 0.51696 0.29054 0.51296 0.27004 0.51032 0.26382 0.51105 0.27431 0.51142 0.27189 0.51154 0.26168 0.51411 0.27329 0.51170 0.27748 0.51132 0.27465 0.51109 0.27466 0.51143 0.28023 0.51099 0.27946 0.51601 0.25201 0.51105 0.28025 0.51176 0.26925 0.51425 0.26797 0.51660 0.24501 0.51761 0.22183 0.51032 0.22303 0.51149 0.22023 0.50787 0.20411 0.49394 0.15913 0.50446 0.20162 0.47312 0.14088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S O O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.008316 -0.265957 -0.555801 -0.488207 -0.489226 -0.205272 -0.193624 0.022225 0.138357 0.299666 -0.414691 0.510112 -0.714988 -0.779248 -0.728211 -0.726988 -0.725591 -0.390034 -0.390874 -0.414417 -0.399503 0.333501 0.438326 -0.254500 -0.268693 -0.385025 -0.366726 0.421871 0.195960 0.192500 0.216993 0.225854 0.214638 0.216682 0.226782 0.212597 0.210821 0.214029 0.214243 0.208341 0.209551 0.231979 0.208706 0.218992 0.217782 0.238389 0.260560 0.266652 0.268274 0.288021 0.346931 0.293928 0.385996 0.00000 -4.00045196e+00 -3.79261461e-02 7.26788826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1681 -0.0964 1.8473 10.3350 -214.2098 -188.9041 -173.6691 3.8974 5.2334 6.3932 -21.9488 3.3569 18.5919 3.8974 5.2334 6.3932 -475.7041 17.5527 28.0907 -110.1234 36.0045 38.5366 -33.0471 -23.1455 42.6118 23.4278 -19464.6982 -4293.5911 -1102.5285 -353.2813 730.8122 -238.3312 155.1028 592.4589 7.7863 -4236.8282 -3126.9019 -944.2915 69.4730 336.7552 -293.1123 0 -1679.3143134 4.462E-9 1.399E-5 -16.3183949,2.4957519,13.822643,2.8976444,3.8909164,4.7531916 C01 [X(C20H25N1O6S1)] -4.000452 -0.0379261 0.7267888 @ -0.000009965 0.000025909 0.000079414 0.000027063 -0.000005289 -0.000000752 0.000010489 -0.000003714 -0.000071219 0.000011928 0.000012391 -0.000003101 -0.000002979 0.000005193 -0.000025139 0.000005597 0.000032820 -0.000000917 -0.000031347 -0.000003927 0.000004147 0.000052038 -0.000044578 0.000009627 -0.000002871 0.000007576 -0.000002066 0.000008503 0.000000962 -0.000002140 -0.000001405 -0.000007867 0.000000884 0.000007256 -0.000005655 -0.000006908 0.000002983 -0.000003079 -0.000000762 0.000003011 -0.000003268 0.000001463 -0.000001163 -0.000007651 -0.000007744 -0.000000067 -0.000003688 0.000003208 0.000001145 -0.000002964 -0.000001363 -0.000001315 0.000002765 0.000008724 -0.000001534 0.000003172 -0.000004051 0.000010976 0.000000511 -0.000002034 0.000001261 0.000002335 0.000000976 -0.000029605 -0.000008501 0.000002287 -0.000021528 0.000019365 0.000002582 -0.000013829 -0.000040825 0.000015334 0.000007032 0.000008841 0.000006505 -0.000003751 -0.000000752 -0.000011798 0.000017845 -0.000010302 -0.000001118 -0.000044215 0.000038585 0.000002864 0.000001931 -0.000003714 0.000001006 0.000004347 0.000003289 0.000000840 0.000000295 -0.000002340 0.000001577 -0.000004939 -0.000002065 -0.000006173 0.000004334 -0.000000043 -0.000004004 -0.000003159 -0.000000963 -0.000003336 0.000002257 0.000000967 -0.000000531 -0.000004573 0.000009501 -0.000004445 -0.000000873 -0.000004003 0.000004313 0.000006416 -0.000004861 -0.000000548 0.000000833 0.000003528 -0.000000384 0.000005546 -0.000001187 -0.000000783 -0.000000553 0.000003602 0.000001850 -0.000003697 -0.000004376 -0.000009970 0.000000258 0.000005290 0.000001645 -0.000003872 -0.000004122 0.000005346 -0.000001357 -0.000002528 -0.000006208 -0.000000319 -0.000002321 -0.000001351 0.000000743 0.000001251 -0.000001509 -0.000002012 -0.000002424 -0.000000117 -0.000003925 0.000001052 -0.000001768 0.000000987 -0.000002438 0.000001098 0.000006297 0.000005448 0.000002820 -0.000004323 0.000001024 0.000004528 -0.000002196 -0.000005929 0.000019202 382.28209999999973 AuxInfo=1/0/N:15,16,17,13,14,18,19,27,20,21,25,26,11,12,28,22,23,24,10,9,8,6,7,3,4,5,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(22,23)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,25.1,26.1/rA:53SOOO1O1O1O1NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;;s9s10;s9;s9;s9;s10;s10;s10;s12;s12;s18;s19;s2s20s21;s2;s1s23;s23;s24;s25;s8s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292317 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H25NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.28209999999973 0 1 AuxInfo=1/0/N:15,16,17,13,14,18,19,27,20,21,25,26,11,12,28,22,23,24,10,9,8,6,7,3,4,5,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(22,23)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,25.1,26.1/rA:53SOOO1O1O1O1NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;;s9s10;s9;s9;s9;s10;s10;s10;s12;s12;s18;s19;s2s20s21;s2;s1s23;s23;s24;s25;s8s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25695.inp" -scrdir="/scratch/" chk=000292317-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 000292317 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000067 0.095402 0.023599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.572383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2768.3958282459 338 784 338 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H25NO6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.28209999999973 AuxInfo=1/0/N:15,16,17,13,14,18,19,27,20,21,25,26,11,12,28,22,23,24,10,9,8,6,7,3,4,5,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(22,23)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,25.1,26.1/rA:53SOOO1O1O1O1NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;;s9s10;s9;s9;s9;s10;s10;s10;s12;s12;s18;s19;s2s20s21;s2;s1s23;s23;s24;s25;s8s26s27;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2605782 0.0717616 0.0603458 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 19162 LenP2D= 57604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 318 318 318 320 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1678.25460317564 -1678.45958265067 -0.204979475029 -1676.03163919558 2.427943455090 -1676.50582227139 -0.474183075810 -1678.53852036840 -2.032698097011 -1678.51495048489 0.023569883509 -1679.08146754314 -0.566517058248 -1679.09265051259 -0.011182969449 -1679.14156090866 -0.048910396073 -1679.27642215053 -0.134861241868 -1679.28834373885 -0.011921588313 -1679.31027464945 -0.021930910602 -1679.31420819546 -0.003933546014 -1679.31433050482 -0.000122309360 -1679.31436302202 -0.000032517198 -1679.31431273106 0.000050290962 -1679.31430971331 0.000003017751 -1679.31430804714 0.000001666171 -1679.31432031360 -0.000012266468 -1679.31432349215 -0.000003178548 -1679.31432370072 -0.000000208564 -1679.31432375482 -0.000000054105 -1679.31432375738 -0.000000002560 -1679.31432375817 -0.000000000788 -1679.31432375819 -0.000000000025 -1679.31432375818 0.000000000016 -1679.31432376 26 1.672144802736e+03 -9.470357316875e+03 3.350502362135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 8.65D+02 1.03D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.01D+03 7.76D+00. 159 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.99D+00 1.64D-01. 159 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 2.28D-03 5.45D-03. 101 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 6.86D-07 5.18D-05. 20 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 7.76D-11 1.18D-06. 4 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 1.67D-14 1.46D-08. 1 vectors produced by pass 7 Test12= 2.48D-14 1.00D-09 XBig12= 5.00D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 762 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.568 -28.194 286.001 0.814 10.462 195.644 719.249 -55.279 564.101 -4.156 60.025 425.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10489.800S 2018-04-10T06:48:37.000+02:00 -88.33548 -18.84917 -18.81348 -18.81045 -18.81022 -18.79566 -18.79424 -14.22251 -10.03675 -9.99638 -9.99454 -9.99423 -9.97196 -9.96718 -9.96123 -9.93833 -9.93796 -9.93774 -9.93582 -9.93062 -9.93056 -9.92343 -9.90412 -9.89859 -9.89843 -9.88863 -9.88797 -9.88738 -7.92550 -5.94496 -5.94420 -5.94285 -1.12017 -1.03594 -1.01567 -0.96505 -0.93035 -0.91122 -0.85033 -0.81240 -0.77620 -0.76335 -0.75052 -0.73627 -0.70766 -0.69999 -0.67311 -0.65827 -0.63802 -0.62247 -0.62084 -0.61688 -0.61179 -0.58629 -0.57796 -0.56045 -0.53658 -0.51987 -0.50739 -0.49604 -0.48797 -0.48610 -0.48014 -0.46712 -0.45312 -0.45220 -0.44580 -0.44340 -0.43089 -0.42736 -0.41880 -0.41625 -0.41139 -0.40757 -0.40420 -0.39933 -0.39127 -0.38523 -0.37855 -0.37652 -0.36919 -0.36183 -0.35994 -0.35172 -0.34618 -0.34568 -0.33440 -0.33022 -0.32629 -0.32432 -0.32052 -0.30414 -0.29975 -0.29672 -0.29275 -0.28652 -0.28251 -0.27913 -0.27802 -0.27599 -0.27480 -0.26878 -0.26543 -0.25848 -0.25629 -0.25410 -0.24870 -0.23351 -0.14908 -0.13269 -0.10584 -0.07628 -0.06600 -0.06103 -0.05450 -0.02121 0.00004 0.03360 0.04354 0.05105 0.05423 0.05811 0.06356 0.07650 0.07763 0.08345 0.08735 0.09587 0.09862 0.10868 0.11214 0.11523 0.11969 0.12351 0.12578 0.13034 0.13452 0.13710 0.14054 0.14223 0.14749 0.14975 0.15476 0.15797 0.16059 0.16672 0.17408 0.17727 0.17787 0.18284 0.18408 0.19076 0.19527 0.20017 0.20414 0.21165 0.22084 0.22437 0.22859 0.23464 0.24147 0.24376 0.24431 0.25587 0.26366 0.26725 0.27087 0.27716 0.27800 0.28255 0.28853 0.28936 0.29676 0.30260 0.30840 0.31400 0.32037 0.32116 0.32457 0.33249 0.33876 0.34104 0.34457 0.34905 0.35247 0.35526 0.36206 0.36423 0.36769 0.37669 0.37874 0.38067 0.38175 0.38817 0.39499 0.40016 0.40938 0.41400 0.41639 0.42413 0.42601 0.43258 0.43870 0.44824 0.45060 0.45607 0.46600 0.47681 0.48424 0.48755 0.48960 0.50565 0.50995 0.51842 0.52520 0.52675 0.53089 0.53721 0.54854 0.55907 0.56054 0.56863 0.58235 0.58621 0.59771 0.60032 0.60667 0.61536 0.62021 0.62412 0.63108 0.64816 0.65634 0.66398 0.66571 0.67971 0.69188 0.69975 0.70241 0.72877 0.73317 0.74784 0.75819 0.76049 0.77635 0.78454 0.79829 0.81810 0.82283 0.83163 0.84271 0.85245 0.87499 0.87695 0.88812 0.90252 0.91390 0.92949 0.93831 0.95036 0.95683 0.96419 0.97575 0.97864 0.99415 1.00449 1.00761 1.02047 1.03267 1.03570 1.04229 1.05543 1.06990 1.07861 1.08141 1.09681 1.10142 1.10438 1.13435 1.13802 1.16038 1.16678 1.16956 1.19742 1.21484 1.22650 1.24669 1.25669 1.26925 1.27234 1.28368 1.29754 1.30693 1.31301 1.34627 1.36435 1.38725 1.40467 1.41249 1.43277 1.47577 1.51458 1.53413 1.61889 1.74664 1.80938 5.00002 5.04106 5.07985 7.31541 22.21501 22.31987 22.49453 22.50184 22.52501 22.53549 22.55801 22.58588 22.60991 22.61596 22.63440 22.63725 22.64618 22.65891 22.66523 22.69361 22.69989 22.72543 22.73424 22.76637 31.33454 41.34230 41.40536 41.43815 41.44483 41.54320 41.54915 191.54652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S O O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.008546 -0.265959 -0.555833 -0.488216 -0.489256 -0.205265 -0.193622 0.022248 0.138212 0.299038 -0.414283 0.510534 -0.714977 -0.779245 -0.728082 -0.726911 -0.725481 -0.390200 -0.390953 -0.414442 -0.399547 0.333430 0.438245 -0.254763 -0.268695 -0.384781 -0.366730 0.421771 0.195907 0.192448 0.216986 0.225856 0.214666 0.216708 0.226807 0.212585 0.210839 0.214027 0.214242 0.208341 0.209550 0.231975 0.208728 0.219028 0.217745 0.238400 0.260498 0.266679 0.268314 0.288086 0.346883 0.293937 0.385983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O N C C C C C C C C C C C C C C C C C C C C 1.008546 -0.265959 -0.169850 -0.488216 -0.489256 -0.205265 -0.193622 0.022248 0.138212 0.299038 -0.025928 0.510534 -0.057469 -0.123144 -0.088974 -0.077046 -0.079979 -0.151800 -0.130455 -0.147763 -0.131234 0.333430 0.438245 -0.254763 0.019391 -0.037898 -0.072793 0.421771 0.00000 4.02981452e+00 -3.24682418e-01 4.34820908e-01 3.85568396e+02 -2.81940910e+01 2.86001396e+02 8.13880581e-01 1.04616723e+01 1.95643801e+02 -4.5764 -0.0001 0.0009 0.0016 1.1106 7.1697 12.5207 16.8559 25.4779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2977 16.3143 25.1554 34.9575 50.2428 54.9801 58.8967 67.4632 86.2341 96.2575 114.2459 120.3312 126.5729 158.2657 179.5476 183.2621 202.2450 214.5524 219.8549 225.5984 235.4745 244.4015 250.0088 272.8325 274.4302 282.2028 289.6985 303.0732 308.4965 321.0340 338.1446 349.2092 357.8997 361.7446 369.0116 398.0834 403.0076 409.9144 416.5483 438.4579 448.8890 461.5021 475.4375 496.4654 520.7353 524.2491 556.0768 565.2028 574.8191 623.4417 635.6537 651.5920 684.8583 691.6924 730.2777 736.8185 741.2536 752.5504 807.1787 825.5423 832.6561 839.4683 845.6389 851.8983 867.4297 869.3840 908.2424 921.5378 927.1590 936.6557 941.4189 955.0473 957.6808 959.2759 972.0879 977.1193 996.6794 1003.6396 1008.3555 1009.8810 1024.9547 1033.1138 1071.3546 1090.6409 1098.5499 1110.5590 1131.5387 1135.1422 1151.2895 1161.3008 1194.2225 1197.3145 1210.6402 1219.8406 1237.8674 1251.1681 1252.4918 1255.4587 1302.6161 1327.1141 1342.4789 1354.8591 1364.3737 1370.9934 1377.5219 1379.3862 1394.5312 1397.8416 1403.8010 1406.0733 1428.5279 1453.6764 1455.8817 1460.1025 1463.9816 1465.7465 1466.1763 1474.1969 1479.6302 1483.2445 1489.5869 1492.2523 1497.6239 1503.7579 1573.6786 1589.7703 1600.6336 1614.3923 2961.0950 2964.5295 2971.6128 2973.4841 2976.9777 2980.6260 3013.0920 3058.1729 3061.0497 3062.5682 3068.0523 3069.7141 3071.6965 3078.1918 3078.7291 3084.7644 3095.2082 3141.9053 3146.2504 3161.6754 3167.2226 3168.9241 3171.7177 3187.4980 3483.4082 5.8913 5.9787 4.8498 3.9563 5.2466 8.8194 3.5045 3.3994 3.8675 6.8321 6.6916 2.1564 4.6049 7.7702 2.6352 3.8687 3.0862 4.2460 1.3411 2.4124 1.1020 9.4160 1.6032 2.0825 6.0701 1.4275 1.7463 2.6781 4.7266 3.9194 7.3303 1.4323 2.6874 2.1198 3.4511 2.9754 5.0115 2.3283 2.3355 6.1896 3.8817 3.7455 2.7938 2.8885 5.3209 5.0606 6.1257 4.0363 3.7502 6.5983 7.2272 5.0639 6.4267 6.5243 4.0255 4.2144 4.0916 5.6516 6.9598 2.6204 1.3515 7.3229 1.6038 1.5428 2.6488 3.6321 2.0921 1.6725 1.5636 1.4638 1.2708 6.0059 1.3981 1.3753 1.4465 1.6469 1.3507 1.9070 1.8409 2.9109 1.4091 1.4083 1.2627 2.0569 3.0326 1.6482 1.9608 1.2864 2.3185 1.7780 1.9910 1.7138 4.5577 2.9731 2.1482 3.1588 2.8693 2.9172 1.2804 1.5230 1.3421 5.8670 5.1157 1.2119 1.2337 1.2052 8.6256 1.2916 1.4285 2.0967 6.5671 2.5064 1.1093 1.0574 1.0572 1.0629 1.0686 1.0617 1.0546 1.0601 1.0933 2.0737 1.0689 1.0555 8.3911 7.3763 6.8151 7.0402 1.0560 1.0364 1.0360 1.0347 1.0378 1.0371 1.1000 1.0996 1.0993 1.0994 1.0992 1.0985 1.1001 1.0999 1.0984 1.0992 1.0962 1.0881 1.0889 1.0924 1.0950 1.0893 1.0964 1.0965 1.0662 0.0004 0.0009 0.0018 0.0028 0.0078 0.0157 0.0072 0.0091 0.0169 0.0373 0.0515 0.0184 0.0435 0.1147 0.0501 0.0766 0.0744 0.1152 0.0382 0.0723 0.0360 0.3314 0.0590 0.0913 0.2693 0.0670 0.0864 0.1449 0.2650 0.2380 0.4938 0.1029 0.2028 0.1634 0.2769 0.2778 0.4796 0.2305 0.2388 0.7011 0.4608 0.4700 0.3721 0.4195 0.8501 0.8195 1.1160 0.7597 0.7301 1.5110 1.7205 1.2667 1.7760 1.8391 1.2649 1.3481 1.3246 1.8858 2.6717 1.0522 0.5521 3.0405 0.6757 0.6597 1.1743 1.6174 1.0168 0.8368 0.7919 0.7567 0.6636 3.2276 0.7555 0.7456 0.8053 0.9264 0.7905 1.1318 1.1029 1.7491 0.8722 0.8856 0.8539 1.4415 2.1563 1.1977 1.4792 0.9767 1.8106 1.4128 1.6730 1.4475 3.9357 2.6066 1.9394 2.9134 2.6520 2.7090 1.2801 1.5804 1.4251 6.3453 5.6108 1.3421 1.3793 1.3511 9.8831 1.4869 1.6585 2.4423 7.8959 3.1205 1.3854 1.3282 1.3350 1.3454 1.3534 1.3594 1.3603 1.3741 1.4293 2.7207 1.4126 1.4063 12.2434 10.9839 10.2874 10.8107 5.4554 5.3665 5.3903 5.3902 5.4189 5.4286 5.8837 6.0592 6.0691 6.0755 6.0962 6.0988 6.1157 6.1402 6.1342 6.1627 6.1877 6.3287 6.3507 6.4336 6.4717 6.4447 6.4986 6.5640 7.6227 0.6254 0.8049 0.3464 13.8519 0.5039 0.0418 0.0689 0.1388 24.1795 4.7281 3.4339 77.1344 0.5420 1.1060 1.3559 3.2249 10.3788 2.0861 0.9553 0.5256 0.1797 6.1803 0.3706 2.8756 7.2407 0.6923 0.8712 0.2254 12.6764 2.2335 5.5648 0.2851 1.5555 0.3587 1.4245 1.7726 40.7996 0.1217 0.0671 55.6781 8.7856 2.1012 0.3749 1.6170 17.9291 30.4369 87.0163 13.9235 7.7688 6.0150 6.1372 10.5648 3.6054 6.1371 5.4819 13.1162 4.7338 8.6548 2.6154 10.2305 8.7751 74.1489 46.9472 30.9527 17.6200 45.4011 1.8291 6.2087 2.5797 2.0631 0.2323 75.0779 20.4881 5.0004 1.7393 8.2185 0.9093 18.4762 27.9996 16.8581 0.8780 0.7011 66.7181 23.0892 23.8016 6.7830 6.1207 30.4695 116.8312 9.3934 57.0123 80.3177 329.8470 11.2381 295.8689 17.7411 14.0061 187.3889 0.4842 10.1982 5.0784 37.0871 4.3110 9.2041 28.6215 17.0961 91.4640 9.1049 10.3066 20.9417 2.9571 189.4439 4.9401 1.9518 0.5932 1.2423 0.1306 8.8462 23.8489 11.7088 30.8116 113.3407 21.4244 16.6841 22.3393 5.2527 136.0292 78.5336 21.2091 47.1161 44.8978 37.6198 16.7902 24.5362 30.5683 2.0051 42.1964 26.6500 20.1534 103.8052 45.4948 38.9874 37.9687 48.2319 36.0997 16.2479 7.4749 27.9743 5.8487 0.7802 0.0162 2.4117 52.8425 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.01 0.02 0.00 0.08 -0.16 0.17 0.01 -0.03 0.03 -0.06 0.14 -0.03 0.02 -0.04 -0.13 -0.02 0.06 -0.09 -0.07 0.12 -0.10 -0.03 0.07 -0.02 -0.02 0.06 0.10 -0.07 0.01 0.05 -0.07 0.05 -0.01 0.03 0.00 -0.05 -0.04 0.12 -0.06 0.02 0.06 0.14 -0.12 0.00 0.10 -0.07 0.01 0.11 -0.01 -0.03 0.03 -0.02 -0.01 -0.05 0.11 -0.05 0.03 0.01 -0.06 -0.04 0.13 -0.10 0.00 0.08 -0.11 -0.02 0.06 -0.09 -0.02 0.02 -0.02 -0.05 0.07 -0.10 -0.04 -0.01 0.03 -0.08 0.04 -0.05 -0.07 0.00 0.02 0.04 -0.11 0.09 0.07 -0.09 0.05 -0.01 -0.07 0.12 -0.10 0.00 0.13 -0.06 -0.07 0.17 -0.13 0.06 0.08 -0.06 -0.03 0.11 -0.04 0.05 0.01 0.14 -0.11 0.00 0.13 -0.16 0.03 0.18 -0.12 -0.03 0.09 -0.10 0.03 0.13 -0.07 -0.01 0.08 -0.05 0.01 0.14 -0.01 -0.06 0.11 -0.01 -0.03 0.08 0.03 -0.03 0.05 -0.08 0.02 -0.08 0.15 -0.04 0.06 -0.03 -0.07 -0.07 0.19 -0.13 -0.06 0.10 -0.15 -0.04 -0.04 0.08 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