Gaussian 09 GINC-KIMIK2027 CBGUSER 000115611 EM64L-G09RevD.01 4-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 270.26329999999984 0 1 AuxInfo=1/0/N:15,14,11,12,17,9,10,16,18,13,8,7,6,3,4,5,1,2/E:(3,4)(6,7)(15,16)/CRV:15.1,16.1/rA:43SSOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s7;s9;s10s11;s6s8;s8;s14;s6;s16;s1s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26979.inp" -scrdir="/scratch/" chk=000115611.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 000115611 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 32 32 16 16 16 14 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 31.9720718 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 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 2 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 (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 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 2 18 3 4 5 43 13 16 33 8 9 10 19 13 14 20 11 21 22 12 23 24 12 25 26 27 28 29 30 15 31 32 34 35 36 17 37 38 18 39 40 41 42 2.0571 1.8276 1.677 1.4222 1.4247 0.9724 1.4972 1.4954 1.0267 1.5449 1.5464 1.5479 1.1147 1.5485 1.5444 1.1198 1.5387 1.1038 1.101 1.5398 1.1008 1.1036 1.5415 1.1019 1.1032 1.103 1.1022 1.1107 1.1132 1.5266 1.1065 1.1119 1.0969 1.0958 1.0952 1.5403 1.1129 1.112 1.5189 1.1133 1.1122 1.1102 1.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 13 13 16 8 8 8 9 9 10 7 7 7 13 13 14 7 7 7 11 11 21 7 7 7 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 6 6 6 8 8 29 8 8 8 15 15 31 14 14 14 34 34 35 6 6 6 17 17 37 16 16 16 18 18 39 1 1 1 17 17 41 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 3 4 5 4 5 5 43 16 33 33 9 10 19 10 19 19 13 14 20 14 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 34 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 102.4561 98.2199 109.5443 109.627 106.7443 105.3502 124.0869 117.0657 111.4589 109.5361 109.6247 112.7534 113.1112 108.925 104.4773 108.7082 108.6791 110.3666 112.4884 107.8579 110.476 108.4553 107.0263 106.1791 110.8021 111.4178 110.2886 111.7644 106.4559 106.4126 111.4597 110.8454 111.3704 110.2113 106.5997 106.9735 111.0541 110.7267 111.2963 110.551 106.2944 107.1785 110.8053 110.8756 110.5956 111.1499 106.2864 109.7641 112.5488 107.901 110.4545 109.5449 106.5142 114.6504 109.3571 108.0257 109.5798 108.9739 105.8783 111.2789 110.8914 111.9826 107.2912 107.6555 107.5248 108.6818 107.7248 113.366 110.0743 110.1144 106.8218 110.528 109.848 109.2154 111.0361 110.9882 105.0803 109.7859 105.9965 110.2607 111.7662 112.1735 106.6434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 2 2 2 1 4 5 16 16 16 33 33 33 13 13 13 33 33 33 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 9 9 9 19 19 19 7 7 7 14 14 14 20 20 20 7 7 7 13 13 13 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 18 18 18 3 3 3 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 17 41 42 43 43 43 8 29 30 8 29 30 17 37 38 17 37 38 13 14 20 13 14 20 13 14 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 6 29 30 6 29 30 6 29 30 15 31 32 15 31 32 15 31 32 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 34 35 36 18 39 40 18 39 40 18 39 40 1 41 42 1 41 42 1 41 42 -72.8729 38.2377 177.5254 82.9942 -156.136 -41.085 -128.7736 117.8708 -15.7201 175.8997 52.4457 -64.7839 54.4066 -69.0473 173.7231 -178.1966 62.5641 -55.4083 -56.7551 -175.9943 66.0332 -178.6544 -54.7689 63.0272 63.0685 -173.046 -55.2499 -57.8911 65.9943 -176.2095 -152.5902 -32.8249 85.5039 -29.368 90.3973 -151.2739 86.5228 -153.7119 -35.3831 150.8757 -87.5261 31.0381 27.8856 149.4838 -91.952 -88.0255 33.5727 152.1369 -163.8795 -39.2053 77.8172 71.081 -164.2448 -47.2223 -45.9275 78.7468 -164.2308 -55.6947 67.8118 -177.3991 68.1301 -168.3634 -53.5743 -173.9813 -50.4748 64.3143 19.8077 141.435 -100.718 -100.2919 21.3355 139.1825 141.4924 -96.8803 20.9667 -15.9405 104.8128 -137.413 -137.5956 -16.8423 100.9319 104.3076 -134.9391 -17.1649 -2.377 -123.2632 118.9226 -123.8516 115.2623 -2.5519 118.2606 -2.6255 -120.4397 -56.3355 -175.6809 64.2095 -179.7228 60.9318 -59.1778 64.85 -54.4953 -174.6049 -173.2346 63.9003 -50.8545 -55.4771 -178.3422 66.903 62.0369 -60.8283 -175.583 -177.8193 64.8587 -54.8613 -55.6488 -172.9708 67.3091 60.8448 -56.4773 -176.1973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 258 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 43 43 43 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= 13861 NPrTT= 66881 LenC2= 11092 LenP2D= 33788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.40D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00067 0.00224 0.00244 0.00283 0.00345 0.00397 0.00418 0.00478 0.00519 0.00526 0.00584 0.00723 0.01364 0.01853 0.02022 0.03408 0.03468 0.03636 0.03748 0.03855 0.04037 0.04075 0.04124 0.04272 0.04429 0.04785 0.04835 0.04885 0.04921 0.05008 0.05092 0.05142 0.05247 0.05375 0.05397 0.05462 0.05593 0.05612 0.05732 0.06013 0.06502 0.06851 0.06953 0.07327 0.07435 0.07991 0.08753 0.08804 0.09069 0.09148 0.09303 0.09858 0.10903 0.11750 0.11927 0.12096 0.12383 0.12589 0.12729 0.13002 0.13182 0.14083 0.14467 0.15979 0.16026 0.16046 0.16091 0.16880 0.17570 0.18213 0.18977 0.19686 0.20651 0.21176 0.21951 0.22012 0.22368 0.22642 0.23066 0.23516 0.24213 0.26039 0.26514 0.26556 0.27565 0.28217 0.28407 0.28780 0.29148 0.29160 0.29879 0.30223 0.31474 0.31589 0.32233 0.32277 0.32309 0.32336 0.32405 0.32437 0.32476 0.32549 0.32656 0.32826 0.32900 0.33053 0.33318 0.33376 0.33394 0.33459 0.33472 0.33575 0.33696 0.33894 0.34071 0.34100 0.34256 0.34589 0.43326 0.50757 0.54105 1.03028 RFO step: Lambda=-4.25179135D-09. 1 2 0.00073365 0.00000035 0.00000188 0.00000186 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 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 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 4.69385 3.54428 3.53307 3.07236 3.05625 1.89655 2.78689 2.77389 1.94362 2.93517 2.93628 2.96190 2.09982 2.93203 2.94204 2.10876 2.92133 2.09750 2.08764 2.96080 2.08791 2.09367 2.93965 2.08787 2.09335 2.08759 2.08997 2.10957 2.09423 2.92100 2.09243 2.09161 2.08883 2.08895 2.08936 2.91801 2.09648 2.11740 2.89945 2.09341 2.08880 2.09214 2.10111 1.62224 1.68733 1.87696 2.02830 1.87301 1.87720 2.07512 1.86970 2.04955 1.97821 1.97777 1.99633 1.99529 1.89287 1.80858 1.87681 1.88769 1.93196 1.98006 1.85937 1.94965 1.87073 1.86511 1.80806 1.91411 1.97306 1.92016 1.97102 1.87706 1.86174 1.94606 1.92021 1.94705 1.92627 1.86338 1.81137 1.97438 1.91206 1.96759 1.92379 1.87455 1.84176 1.96013 1.92218 1.95584 1.91791 1.86673 1.95465 1.94578 1.88180 1.90629 1.91587 1.85666 2.01472 1.89561 1.88434 1.90448 1.89514 1.86383 1.94893 1.92534 1.95548 1.87142 1.88361 1.87544 1.93773 1.88486 1.96478 1.91931 1.89824 1.85706 1.93208 1.91435 1.90650 1.90380 1.93426 1.87186 1.98405 1.83478 1.85761 1.96981 1.93758 1.87167 -1.65875 0.27099 2.64633 1.65121 -2.46925 -0.48717 -2.80273 1.54742 -0.70431 -3.02547 1.11581 -0.91597 0.89781 -1.24409 3.00731 3.06079 0.95538 -1.08954 -0.86230 -2.96772 1.27056 -3.13041 -0.92261 1.12460 1.07143 -3.00395 -0.95674 -1.03610 1.17170 -3.06427 -2.84005 -0.79077 1.30367 -0.65649 1.39279 -2.79596 1.33987 -2.89403 -0.79959 2.53608 -1.61746 0.44656 0.35185 2.48150 -1.73766 -1.63670 0.49294 2.55696 -3.04065 -0.87649 1.15288 1.01794 -3.10109 -1.07172 -1.01955 1.14462 -3.10920 -1.04706 1.09755 3.11241 1.15138 -2.98719 -0.97234 -3.09092 -0.94631 1.06854 0.71378 2.85197 -1.34051 -1.33126 0.80693 2.89763 2.85459 -1.29040 0.80030 0.08158 2.21728 -1.98745 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0.00006 0.00008 0.00005 0.00005 0.00007 -0.00006 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00041 0.00037 0.00042 0.00043 0.00039 0.00044 0.00042 0.00039 0.00044 0.00132 0.00146 0.00153 0.00141 0.00155 0.00162 0.00145 0.00159 0.00166 -0.00107 -0.00115 -0.00124 -0.00104 -0.00112 -0.00120 -0.00110 -0.00119 -0.00127 -0.00032 -0.00031 -0.00031 -0.00032 -0.00032 -0.00031 -0.00032 -0.00031 -0.00031 -0.00005 -0.00006 -0.00003 -0.00009 -0.00010 -0.00007 -0.00007 -0.00008 -0.00005 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 4.69371 3.54427 3.53307 3.07232 3.05629 1.89655 2.78689 2.77387 1.94362 2.93520 2.93631 2.96195 2.09982 2.93201 2.94203 2.10877 2.92132 2.09750 2.08763 2.96085 2.08790 2.09366 2.93954 2.08788 2.09335 2.08758 2.08997 2.10958 2.09423 2.92101 2.09242 2.09162 2.08883 2.08895 2.08936 2.91803 2.09647 2.11739 2.89946 2.09341 2.08880 2.09213 2.10111 1.62232 1.68728 1.87700 2.02832 1.87302 1.87719 2.07512 1.86968 2.04963 1.97820 1.97779 1.99630 1.99530 1.89284 1.80869 1.87678 1.88768 1.93198 1.98006 1.85934 1.94964 1.87072 1.86513 1.80804 1.91412 1.97305 1.92011 1.97107 1.87706 1.86172 1.94601 1.92033 1.94704 1.92626 1.86336 1.81123 1.97441 1.91208 1.96761 1.92384 1.87456 1.84169 1.96017 1.92212 1.95597 1.91779 1.86679 1.95459 1.94581 1.88182 1.90630 1.91588 1.85666 2.01472 1.89561 1.88435 1.90449 1.89512 1.86383 1.94892 1.92533 1.95548 1.87143 1.88362 1.87544 1.93770 1.88485 1.96480 1.91932 1.89826 1.85706 1.93212 1.91434 1.90646 1.90379 1.93427 1.87185 1.98402 1.83479 1.85764 1.96982 1.93757 1.87166 -1.65916 0.27058 2.64596 1.65140 -2.46904 -0.48696 -2.80298 1.54716 -0.70456 -3.02561 1.11567 -0.91614 0.89756 -1.24433 3.00704 3.06027 0.95488 -1.09004 -0.86273 -2.96812 1.27014 -3.13022 -0.92241 1.12481 1.07150 -3.00387 -0.95665 -1.03599 1.17183 -3.06413 -2.83972 -0.79050 1.30396 -0.65610 1.39312 -2.79561 1.34029 -2.89368 -0.79922 2.53507 -1.61855 0.44550 0.35080 2.48037 -1.73877 -1.63777 0.49181 2.55585 -3.04057 -0.87641 1.15298 1.01800 -3.10103 -1.07164 -1.01949 1.14467 -3.10913 -1.04711 1.09751 3.11236 1.15136 -2.98721 -0.97235 -3.09095 -0.94634 1.06852 0.71419 2.85235 -1.34009 -1.33084 0.80732 2.89807 2.85502 -1.29001 0.80074 0.08290 2.21874 -1.98592 -2.04602 0.08981 2.16834 2.16863 -1.97872 0.09980 -0.48819 -2.62672 1.58352 -2.63084 1.51382 -0.55912 1.55790 -0.58063 -2.65357 -1.05715 -3.13638 1.05825 3.08614 1.00690 -1.08165 1.06076 -1.01848 -3.10703 -3.12442 1.05707 -0.98986 -1.03953 -3.14122 1.09503 0.98767 -1.11402 3.12223 -3.07316 1.12244 -0.97948 -0.96519 -3.05277 1.12849 1.09180 -0.99579 -3.09771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.003318 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.659434e-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 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 2 18 3 4 5 43 13 16 33 8 9 10 19 13 14 20 11 21 22 12 23 24 12 25 26 27 28 29 30 15 31 32 34 35 36 17 37 38 18 39 40 41 42 2.4839 1.8756 1.8696 1.6258 1.6173 1.0036 1.4748 1.4679 1.0285 1.5532 1.5538 1.5674 1.1112 1.5516 1.5569 1.1159 1.5459 1.1099 1.1047 1.5668 1.1049 1.1079 1.5556 1.1049 1.1078 1.1047 1.106 1.1163 1.1082 1.5457 1.1073 1.1068 1.1054 1.1054 1.1056 1.5441 1.1094 1.1205 1.5343 1.1078 1.1053 1.1071 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 13 13 16 8 8 8 9 9 10 7 7 7 13 13 14 7 7 7 11 11 21 7 7 7 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 6 6 6 8 8 29 8 8 8 15 15 31 14 14 14 34 34 35 6 6 6 17 17 37 16 16 16 18 18 39 1 1 1 17 17 41 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 3 4 5 4 5 5 43 16 33 33 9 10 19 10 19 19 13 14 20 14 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 34 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 92.9477 96.6769 107.5422 116.2131 107.3155 107.5555 118.8959 107.1259 117.4307 113.343 113.3181 114.3812 114.3219 108.4536 103.6242 107.5335 108.1569 110.6931 113.4492 106.5338 111.7065 107.1851 106.8631 103.5942 109.6703 113.0478 110.0171 112.931 107.5475 106.6696 111.5012 110.0198 111.558 110.3672 106.7638 103.7836 113.1235 109.5531 112.7345 110.2253 107.4037 105.5252 112.3069 110.1325 112.0614 109.888 106.9555 111.9934 111.4851 107.8194 109.2223 109.771 106.3786 115.4351 108.6105 107.9646 109.1186 108.5835 106.7899 111.6656 110.3139 112.0408 107.2247 107.9229 107.4548 111.0239 107.9945 112.5734 109.9686 108.7614 106.4016 110.6999 109.6839 109.2342 109.0797 110.8247 107.2495 113.678 105.125 106.4335 112.8615 111.015 107.2388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 2 2 2 1 4 5 16 16 16 33 33 33 13 13 13 33 33 33 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 9 9 9 19 19 19 7 7 7 14 14 14 20 20 20 7 7 7 13 13 13 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 16 16 16 39 39 39 40 40 1 1 1 1 1 1 2 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 18 18 18 3 3 3 13 13 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 17 41 42 43 43 43 8 29 30 8 29 30 17 37 38 17 37 38 13 14 20 13 14 20 13 14 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 6 29 30 6 29 30 6 29 30 15 31 32 15 31 32 15 31 32 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 34 35 36 18 39 40 18 39 40 18 39 40 1 41 42 1 41 42 1 41 -95.0393 15.5268 151.6238 94.6072 -141.4776 -27.9128 -160.5848 88.6605 -40.3538 -173.3465 63.9314 -52.4813 51.4408 -71.2813 172.306 175.3706 54.739 -62.4258 -49.406 -170.0376 72.7975 -179.3595 -52.8618 64.4351 61.3883 -172.1139 -54.817 -59.3642 67.1336 -175.5695 -162.7231 -45.3081 74.6947 -37.6143 79.8008 -160.1965 76.7691 -165.8158 -45.8131 145.3068 -92.6736 25.5862 20.1598 142.1794 -99.5608 -93.7763 28.2433 146.5031 -174.2163 -50.219 66.0554 58.3235 -177.6791 -61.4048 -58.4156 65.5817 -178.1439 -59.9919 62.8851 178.3277 65.9693 -171.1536 -55.711 -177.0966 -54.2196 61.223 40.8966 163.4061 -76.8056 -76.2758 46.2336 166.0219 163.5562 -73.9344 45.854 4.6744 127.0406 -113.8726 -117.3093 5.0569 124.1437 124.1702 -113.4637 5.6232 -27.9102 -150.4339 90.7999 -150.6766 86.7997 -31.9665 89.3242 -33.1994 -151.9656 -60.5519 -179.6836 60.6508 176.8411 57.7093 -61.9562 60.7952 -58.3365 -178.0021 -179.0129 60.5692 -56.7129 -59.5554 -179.9734 62.7446 56.5938 -63.8242 178.8938 -176.0718 64.3186 -56.113 -55.2944 -174.9039 64.6644 62.5622 -57.0474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.26329999999984 AuxInfo=1/0/N:15,14,11,12,17,9,10,16,18,13,8,7,6,3,4,5,1,2/E:(3,4)(6,7)(15,16)/CRV:15.1,16.1/rA:43SSOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s7;s9;s10s11;s6s8;s8;s14;s6;s16;s1s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057111 0.000000 2.833817 1.677008 0.000000 2.865627 1.422201 2.491843 0.000000 2.868853 1.424695 2.471246 2.514674 0.000000 5.205408 5.851282 5.012541 5.880297 7.124837 0.000000 9.004960 9.402150 8.404501 9.180156 10.696871 3.837243 0.000000 7.686735 8.192315 7.158737 8.137189 9.443759 2.491426 1.544924 0.000000 10.227853 10.582275 9.439153 10.450992 11.813467 5.051019 1.546419 2.574150 0.000000 9.165759 9.260777 8.286611 8.852282 10.571449 4.305673 1.547887 2.580707 2.446260 0.000000 11.277502 11.450591 10.321171 11.174078 12.702484 6.172699 2.466828 3.817143 1.538749 2.479803 0.000000 10.680113 10.693071 9.661647 10.257152 11.979488 5.802010 2.472640 3.817416 2.475658 1.539829 1.541503 0.000000 6.545584 7.135403 6.339742 6.964277 8.463304 1.497164 2.539640 1.548489 3.933593 3.083142 4.962002 4.569713 0.000000 8.000395 8.789923 7.758928 8.934186 9.964786 3.080697 2.568517 1.544414 3.032412 3.952407 4.531608 4.958675 2.540906 0.000000 8.649965 9.664921 8.820014 9.748945 10.881337 3.928861 3.068330 2.585073 3.556687 4.556332 4.946008 5.448957 3.153389 1.526641 0.000000 4.143166 4.890026 4.439373 4.771394 6.241542 1.495440 4.986789 3.834140 6.346132 5.221184 7.342822 6.760521 2.473053 4.452575 5.030708 0.000000 2.743431 3.624343 3.212942 3.859357 4.883786 2.466688 6.265322 4.953618 7.500147 6.510620 8.564318 8.032823 3.816932 5.373514 6.087994 1.540314 0.000000 1.827583 3.032090 3.381841 3.129144 4.284213 3.813765 7.494941 6.284945 8.823961 7.641379 9.822704 9.174291 4.984150 6.722936 7.254879 2.514043 1.518893 0.000000 9.283197 9.843239 8.989707 9.569642 11.178820 4.193600 1.114703 2.178630 2.177105 2.178007 2.924200 2.943616 2.751695 2.856532 2.767920 5.171880 6.563322 7.670942 0.000000 7.566996 7.854058 6.652525 7.861617 9.038430 2.614575 2.168393 1.119847 2.823702 2.768134 3.959574 3.921421 2.179395 2.156875 3.510285 4.020923 4.907483 6.330419 3.090762 0.000000 10.046933 10.319963 9.053929 10.296895 11.477178 5.001116 2.195974 2.656098 1.103831 2.956335 2.182685 3.068417 4.155020 3.002525 3.902870 6.398370 7.377327 8.787062 3.066688 2.494054 0.000000 10.701743 11.230825 10.121472 11.160823 12.457984 5.518068 2.201617 3.055074 1.101010 3.383086 2.199168 3.365163 4.400548 2.992539 3.136902 6.824357 7.978818 9.292055 2.391317 3.505602 1.766131 0.000000 8.935119 9.047522 8.248194 8.503757 10.407480 4.330259 2.203265 3.079159 3.375935 1.100776 3.345325 2.195014 3.048644 4.475885 4.872522 4.959161 6.350065 7.311830 2.384735 3.447603 3.997194 4.173476 0.000000 8.640850 8.554526 7.485125 8.176878 9.817937 4.010991 2.197637 2.656813 2.970974 1.103591 3.105244 2.182470 3.104816 4.130875 5.037206 4.934065 6.060574 7.237770 3.063240 2.411848 3.092604 4.009660 1.767406 0.000000 11.866345 11.926714 10.695265 11.695610 13.122343 6.837950 3.353719 4.510154 2.190967 3.262567 1.101947 2.196450 5.760768 5.156922 5.731629 8.070022 9.190011 10.504438 3.959228 4.418272 2.348663 2.800731 4.209665 3.611400 0.000000 12.049921 12.321685 11.256147 12.012809 13.603995 6.899215 3.067630 4.515422 2.187785 3.217424 1.103213 2.187984 5.585566 5.058480 5.161451 8.020719 9.317549 10.526962 3.147638 4.847633 3.016388 2.367147 3.865709 4.028657 1.764523 0.000000 11.234627 11.278494 10.362009 10.738828 12.604468 6.432175 3.108453 4.548503 3.249161 2.189549 2.188367 1.102969 5.095726 5.661430 5.911783 7.246769 8.610321 9.642525 3.216696 4.825293 4.022399 3.939194 2.352076 2.998907 2.907309 2.317250 0.000000 10.957049 10.767313 9.673118 10.305750 12.005640 6.289367 3.336720 4.477573 3.223435 2.189878 2.194818 1.102226 5.213669 5.692526 6.365048 7.222319 8.392223 9.537697 3.967667 4.326552 3.519030 4.194176 2.821008 2.334316 2.339862 2.934671 1.764459 0.000000 6.778185 7.137560 6.415064 6.755186 8.510622 2.179552 2.639506 2.198524 4.138779 2.601438 4.852584 4.128293 1.110684 3.494206 4.040235 2.711202 4.139066 5.143973 2.844762 2.651266 4.463864 4.771094 2.272131 2.601896 5.674338 5.482852 4.541247 4.695704 0.000000 6.771649 7.616856 6.998484 7.439117 8.956711 2.122594 2.932860 2.188728 4.321850 3.690055 5.378729 5.083523 1.113241 2.681342 2.718781 2.738253 4.142292 5.126328 2.712530 3.090544 4.721102 4.556849 3.495340 3.971488 6.284517 5.814510 5.443575 5.874087 1.782095 0.000000 8.806112 9.503356 8.342415 9.709284 10.617852 3.970295 2.874443 2.177717 2.744998 4.250323 4.276020 4.988053 3.489611 1.106515 2.164996 5.413321 6.224505 7.637368 3.332431 2.413927 2.444248 2.592086 4.979601 4.386560 4.709297 4.822545 5.785947 5.644060 4.343342 3.750231 0.000000 7.168973 8.060349 7.036993 8.345604 9.171449 2.665405 3.509760 2.164323 4.061394 4.739372 5.550137 5.876735 2.703064 1.111895 2.161194 4.000225 4.665026 6.036813 3.829250 2.489059 3.867210 4.073522 5.191638 4.732263 6.115512 6.140413 6.614341 6.528718 3.776647 2.868700 1.770285 0.000000 5.260730 5.591812 4.516229 5.668723 6.809461 1.026666 3.984450 2.647162 5.047891 4.262790 6.103223 5.702901 2.079315 3.393475 4.525881 2.078866 2.638752 4.084058 4.578965 2.320136 4.813548 5.650055 4.435626 3.722286 6.631341 6.951023 6.448877 6.025681 2.532808 2.976590 4.069495 2.980307 0.000000 8.086142 9.195961 8.518344 9.208219 10.452327 3.603891 3.374472 2.832588 4.230323 4.691483 5.503035 5.747899 2.823070 2.179313 1.096946 4.439293 5.581404 6.596151 2.881425 3.859936 4.679644 3.949224 4.762567 5.192162 6.391050 5.698265 6.093253 6.689496 3.665834 2.052970 3.087468 2.542405 4.393876 0.000000 8.997689 10.154540 9.315648 10.360623 11.304233 4.625321 4.094191 3.527851 4.357000 5.609156 5.779247 6.433681 4.093587 2.173588 1.095793 5.694563 6.581015 7.726294 3.818103 4.320587 4.580489 3.768238 5.964776 6.051321 6.480369 5.937332 6.911714 7.335714 5.052951 3.622770 2.516698 2.469170 5.217272 1.765956 0.000000 9.585550 10.513458 9.652612 10.501723 11.766114 4.690380 2.797947 2.901978 3.053747 4.289640 4.288052 4.925161 3.645972 2.186733 1.095195 5.786353 6.964356 8.115055 2.288166 3.858813 3.636645 2.439545 4.629932 4.961251 5.122449 4.317654 5.277870 5.913756 4.325486 3.230371 2.521398 3.089433 5.232453 1.769597 1.767190 0.000000 4.454023 5.531425 5.311247 5.395419 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6.197092 2.567219 2.985691 4.001313 2.716173 0.000000 7.573408 8.961769 8.814181 8.530746 10.532988 3.371783 3.561375 2.913621 4.417989 4.900292 5.604895 6.020581 2.905374 2.207413 1.105362 4.107577 5.037732 6.102881 3.111930 3.913257 4.963945 4.114471 5.002188 5.319073 6.512881 5.528282 6.659529 6.776320 3.896745 2.278949 3.108378 2.534636 4.139316 0.000000 8.533690 10.020305 9.620996 9.781164 11.570908 4.486996 4.171404 3.566050 4.431845 5.709253 5.774673 6.549644 4.171124 2.190344 1.105423 5.448484 6.104564 7.303611 3.917722 4.345144 4.815812 3.781542 6.089419 6.118128 6.462382 5.763636 7.319874 7.200010 5.209544 3.859498 2.502869 2.498410 4.978105 1.779730 0.000000 9.227914 10.443189 10.136577 9.928591 12.042384 4.511723 2.882586 2.920228 3.201796 4.383620 4.305703 5.097115 3.631509 2.212327 1.105642 5.529274 6.566416 7.739141 2.351519 3.895233 3.921644 2.614356 4.685909 5.033588 5.103601 4.126468 5.744107 5.895192 4.441172 3.214535 2.556235 3.106717 5.085856 1.787864 1.782585 0.000000 4.564416 5.674510 6.008726 5.076014 7.212368 2.095617 5.175326 4.123324 6.583671 5.685540 7.584054 7.228242 2.726180 4.443467 4.509610 1.109411 2.187518 2.776437 5.054689 4.653520 6.879849 6.831302 5.404191 5.585819 8.602183 7.717835 7.735697 7.792318 3.163646 2.447809 5.530630 4.094004 2.981088 3.646303 5.161109 5.209706 0.000000 4.485659 4.758756 5.025409 3.834892 6.324846 2.161676 5.319741 4.308938 6.761390 5.385696 7.623112 6.943512 2.858828 5.086025 5.588887 1.120479 2.180093 2.737883 5.471604 4.485809 6.892457 7.266450 5.090325 4.990555 8.600308 7.928326 7.425462 7.318529 2.746188 3.129309 6.067484 4.746955 2.588069 4.932793 6.368510 6.217647 1.785573 0.000000 3.003226 3.500661 3.118201 3.478403 5.080498 2.744710 6.534103 5.125410 7.691711 6.883431 8.848397 8.365487 4.162810 5.405174 6.168942 2.182644 1.107787 2.166230 6.906026 4.975696 7.527754 8.070697 6.934822 6.304244 9.686516 9.330574 9.078057 8.548747 4.472182 4.674774 6.213000 4.603008 2.495623 5.705018 6.626575 7.080055 3.102053 2.534753 0.000000 3.093124 4.649347 4.524188 4.792908 6.128885 2.706586 6.435309 4.990168 7.557260 7.135598 8.834233 8.619969 4.086386 4.828834 5.231437 2.175024 1.105347 2.186735 6.596967 5.148200 7.538946 7.703645 7.179970 6.800028 9.708937 9.170692 9.348256 8.975069 4.749805 4.259561 5.714946 3.951157 2.917212 4.654147 5.497548 6.232889 2.531952 3.094461 1.781905 0.000000 2.413916 4.086309 4.983815 3.977675 5.357774 4.200934 7.769483 6.581501 9.132735 8.220389 10.192328 9.781242 5.254273 6.704300 6.769527 2.855062 2.213535 1.107113 7.695003 6.921111 9.315817 9.347448 7.922039 7.969628 11.187159 10.361002 10.285998 10.257405 5.595503 5.090691 7.734733 6.061775 4.699289 5.885418 7.159440 7.603241 2.646724 3.165650 3.110827 2.553204 0.000000 2.435944 2.826251 3.844357 2.271673 4.241247 4.137972 7.737263 6.585097 9.137625 7.878691 10.086805 9.434242 5.202793 7.050148 7.432733 2.763457 2.194068 1.111859 7.841500 6.703789 9.209719 9.550817 7.567090 7.434207 11.053604 10.379608 9.910177 9.769342 5.237867 5.325953 8.034060 6.442578 4.379818 6.659125 7.988727 8.215499 3.093096 2.495951 2.551694 3.114078 1.786485 0.000000 4.182250 2.368076 1.003609 3.205763 2.842854 6.531189 9.930473 8.621023 10.964125 9.902097 11.985695 11.239271 7.795773 9.067144 10.057030 5.977311 4.925965 4.855167 10.500294 8.120038 10.556285 11.510723 9.980528 9.037995 12.689126 12.647050 11.914359 11.118997 7.765466 8.474878 9.673385 8.241844 5.952099 9.691151 10.483590 10.949127 6.893092 5.768230 4.016984 5.501264 5.914254 4.651133 0.000000 0.7194380 0.0853617 0.0802245 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 66881 LenC2= 10920 LenP2D= 33099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.55D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 231 231 231 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1546.61791262814 -1546.31261815683 0.305294471308 -1547.08793596187 -0.775317805038 -1544.65821669233 2.429719269544 -1547.29297973685 -2.634763044524 -1547.37227644402 -0.079296707169 -1547.39269891458 -0.020422470561 -1547.39574125427 -0.003042339690 -1547.39596538166 -0.000224127386 -1547.39604950631 -0.000084124656 -1547.39605199865 -0.000002492334 -1547.39594583324 0.000106165411 -1547.39594621798 -0.000000384744 -1547.39594614457 0.000000073408 -1547.39594629171 -0.000000147133 -1547.39594631313 -0.000000021423 -1547.39594631386 -0.000000000732 -1547.39594631392 -0.000000000061 -1547.39594631394 -0.000000000016 -1547.39594631 19 1.543583300044e+03 -6.922008130853e+03 2.191646384449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21375029e+00 -1.93271558e-01 1.54530793e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 8 8 8 7 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 -0.014155945 -0.079743198 -0.045722300 0.082234549 -0.082708526 0.011109147 0.058385108 -0.004163844 0.028971331 0.046687678 0.183453950 -0.107245210 -0.191204791 -0.024810778 0.100371224 0.000906989 0.008022170 -0.018228546 -0.001485637 -0.001344213 0.001401330 -0.001362092 0.000548009 -0.005303493 0.000753637 -0.003956608 -0.000312334 -0.003099858 0.001504215 -0.003143371 0.011082262 -0.001870388 0.002827024 0.002380521 0.011705964 -0.001218556 -0.003686897 -0.007893617 0.005925332 -0.007214509 -0.005858651 0.009473217 0.000946293 -0.002309881 -0.002858311 0.003919584 -0.013320442 0.006743627 0.012217840 -0.001484282 0.004646838 0.013854690 0.009558527 -0.009634693 -0.000577120 0.000963648 0.002751206 0.001112810 0.001517698 -0.003806767 -0.003217824 0.000300026 0.001999543 0.001304170 -0.002797592 0.000281383 -0.001623841 0.002058242 -0.001650711 -0.002302167 -0.001914140 0.002653155 0.001816265 -0.000137560 0.001762517 0.001132717 -0.000225429 -0.001362316 0.000841904 0.000827986 -0.001314128 -0.000113226 0.002117247 0.000884955 -0.001449004 0.002848232 0.001022532 -0.001340698 0.002346112 0.003013940 0.001401963 0.000133458 0.000179575 0.001803788 0.001983995 -0.000799632 -0.000542398 0.001802823 0.005283727 -0.002594194 0.000022369 -0.004805884 0.000373880 -0.006152763 0.000255796 0.006178075 0.001938784 -0.001388761 0.000284293 0.000721378 0.002228798 0.000487913 0.004095165 0.000225556 -0.000744375 0.000490717 -0.005197532 0.000274030 0.003206576 -0.003918749 -0.002807359 -0.000078548 0.003575560 -0.002819393 -0.002538970 0.002892002 -0.008039629 0.001142141 0.017431980 0.191204791 0.030982841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1547.50709262509 -1547.50711149976 -0.000018874672 -1547.50689994820 0.000211551564 -1547.50709923752 -0.000199289323 -1547.50711143982 -0.000012202297 -1547.50711221038 -0.000000770563 -1547.50711225265 -0.000000042269 -1547.50711225871 -0.000000006067 -1547.50711226274 -0.000000004025 -1547.50711226363 -0.000000000893 -1547.50711226365 -0.000000000018 -1547.50711226365 0.000000000005 -1547.50711226362 0.000000000029 -1547.50711226 13 1.541514625751e+03 -6.789105452198e+03 2.127148690400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 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 0.74118 1.22714 0.98024 1.00667 1.10343 0.90138 1.79667 1.79009 1.80411 0.21149 0.21419 0.21080 0.67191 0.55902 0.76041 0.54994 0.58451 0.78881 0.74119 1.22715 0.97966 1.00500 1.18920 0.58168 1.79479 1.79772 1.79469 0.20868 0.20987 0.21085 0.67726 0.69499 0.64927 0.26469 0.49266 0.51041 1.13269 0.85916 0.96843 0.96285 1.19971 1.19686 0.92937 0.51767 0.50342 0.29502 1.13290 0.85887 0.98505 1.01404 1.11751 0.98696 1.14148 0.43479 0.37136 0.46066 1.13291 0.85884 0.98810 1.01389 0.84129 1.21226 1.18974 0.28790 0.48439 0.48923 1.15929 0.83107 0.82914 0.75110 0.91793 1.19344 0.94270 0.08917 0.44392 0.12143 1.17436 0.81407 0.72265 0.57270 0.85746 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-4.77834153e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6824 -0.4623 -0.1215 5.7024 -164.3412 -132.8705 -118.1204 5.5654 -2.0705 5.0919 -25.8972 5.5736 20.3236 5.5654 -2.0705 5.0919 492.0873 -4.9184 -0.1251 76.5623 -27.5772 13.8764 23.1013 15.8653 -3.8451 -24.2984 -17533.4317 -1494.9771 -612.2135 139.9681 18.8566 -68.0860 -161.6120 9.9566 -117.6738 -2873.7074 -2407.4524 -349.5718 48.0289 21.7853 -96.0363 0 -1547.5071123 1.297E-9 6.513E-6 -19.2539205,4.1438073,15.1101133,4.1377152,-1.5394005,3.785727 C01 [X(C12H25N1O3S2)] 2.2356215 -0.1818706 -0.0477834 @ -0.000000801 0.000009343 0.000002664 0.000039597 0.000011065 -0.000013501 0.000001499 -0.000006837 0.000002628 -0.000010390 -0.000011943 0.000017794 -0.000025711 0.000003768 0.000008562 -0.000005692 0.000000664 -0.000002928 0.000003628 0.000004795 0.000008050 -0.000003749 -0.000005278 -0.000005817 0.000001945 -0.000007041 -0.000003295 -0.000005277 -0.000002157 -0.000007492 -0.000002834 0.000000400 -0.000002703 0.000007641 -0.000006050 0.000015776 0.000005291 0.000001243 0.000002635 -0.000000626 0.000000325 -0.000002106 -0.000001828 0.000001045 -0.000010727 0.000005057 0.000003126 0.000001203 -0.000004507 -0.000001106 -0.000001858 -0.000002610 -0.000000286 -0.000004017 0.000001653 0.000002589 0.000000677 0.000000215 -0.000002474 0.000000877 -0.000000295 -0.000005299 -0.000001165 0.000000176 -0.000004376 -0.000002077 -0.000000268 0.000002082 0.000007681 0.000003951 -0.000003383 0.000004209 0.000001959 -0.000006289 0.000001464 -0.000000172 -0.000002695 0.000001882 0.000001262 -0.000001340 0.000007121 0.000000202 -0.000010171 0.000006739 -0.000001824 0.000002457 0.000002024 -0.000000507 0.000003535 0.000000019 -0.000002041 -0.000005024 -0.000006998 -0.000001265 -0.000002263 -0.000007214 0.000003184 -0.000002022 -0.000000374 -0.000001638 0.000003032 -0.000005844 -0.000001150 0.000001698 -0.000010204 -0.000002312 0.000002138 -0.000006988 -0.000000404 0.000007523 0.000000574 -0.000000862 0.000004020 0.000002979 0.000000743 0.000000398 -0.000000314 -0.000000150 0.000003599 -0.000003970 -0.000000737 0.000011460 -0.000001365 -0.000000114 0.000007737 0.000001220 -0.000000239 -0.000002008 0.000004177 270.26329999999984 AuxInfo=1/0/N:15,14,11,12,17,9,10,16,18,13,8,7,6,1;3,4,5,2/E:(3,4)(6,7);(2,3)/CRV:14.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s7;s9;s10s11;s6s8;s8;s14;s6;s16;s1s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000115611 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H25NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.26329999999984 0 1 AuxInfo=1/0/N:15,14,11,12,17,9,10,16,18,13,8,7,6,1;3,4,5,2/E:(3,4)(6,7);(2,3)/CRV:14.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s7;s9;s10s11;s6s8;s8;s14;s6;s16;s1s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31628.inp" -scrdir="/scratch/" chk=000115611-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 000115611 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 32 32 16 16 16 14 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 31.9720718 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 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 2 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 (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| 0.000172 0.000048 0.080370 0.025842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.542945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.9349888608 246 556 246 80 80 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 43 43 43 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 0 270.26329999999984 AuxInfo=1/0/N:15,14,11,12,17,9,10,16,18,13,8,7,6,1;3,4,5,2/E:(3,4)(6,7);(2,3)/CRV:14.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s7;s9;s10s11;s6s8;s8;s14;s6;s16;s1s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483878 0.000000 3.277958 1.869618 0.000000 3.353703 1.625822 2.819253 0.000000 3.512001 1.617297 2.816951 2.792873 0.000000 5.342768 6.048493 5.742294 5.518373 7.664607 0.000000 9.201668 9.728386 9.294283 8.932042 11.336138 3.869318 0.000000 7.826393 8.452219 7.938393 7.821831 10.064325 2.509204 1.553226 0.000000 10.435794 10.979209 10.364415 10.269639 12.581317 5.116544 1.553812 2.611397 0.000000 9.608590 9.764631 9.375845 8.773450 11.329598 4.433557 1.567372 2.621928 2.453227 0.000000 11.600838 11.980958 11.440411 11.115884 13.569629 6.261917 2.435841 3.855382 1.545903 2.485847 0.000000 11.145113 11.244792 10.767023 10.243502 12.794894 5.928937 2.514030 3.847937 2.440411 1.566788 1.555594 0.000000 6.693816 7.304006 7.067418 6.557291 8.917504 1.474757 2.554019 1.551564 3.967535 3.115669 4.963792 4.624933 0.000000 7.882133 8.885195 8.306207 8.500231 10.481132 3.010883 2.600164 1.556858 3.085732 4.007999 4.564905 5.000473 2.572539 0.000000 8.266921 9.564795 9.219839 9.168381 11.150793 3.756625 3.169907 2.623011 3.679468 4.674271 4.981691 5.606744 3.193333 1.545726 0.000000 4.244438 5.025315 5.129863 4.429730 6.620928 1.467878 5.067645 3.867110 6.435970 5.456665 7.472047 7.011934 2.514773 4.336977 4.775514 0.000000 2.860628 3.943267 3.982171 3.822200 5.507129 2.483018 6.342747 4.973165 7.584406 6.809849 8.742745 8.337721 3.853378 5.153348 5.656605 1.544145 0.000000 1.875552 3.188491 3.923621 3.121424 4.609904 3.833821 7.592714 6.326906 8.925958 7.951623 10.001296 9.510153 5.043625 6.552971 6.870608 2.532478 1.534325 0.000000 9.361059 10.064128 9.804902 9.237091 11.673974 4.167656 1.111179 2.177121 2.165492 2.185596 2.779000 3.026635 2.770707 2.890330 2.881373 5.186141 6.540976 7.675641 0.000000 7.862065 8.244790 7.523836 7.655659 9.829789 2.720590 2.155056 1.115909 2.855148 2.784876 4.062231 3.891948 2.162343 2.162638 3.541299 4.139257 5.068607 6.493360 3.073017 0.000000 10.381736 10.803502 10.014578 10.171993 12.380986 5.160467 2.192575 2.758939 1.109950 2.850162 2.190090 2.810034 4.226273 3.202721 4.165133 6.564523 7.572165 8.989310 3.078940 2.566813 0.000000 10.694957 11.461642 10.853878 10.848712 13.071399 5.478483 2.231325 3.029732 1.104730 3.437435 2.222846 3.431385 4.411597 2.949037 3.221466 6.796260 7.877138 9.226364 2.458034 3.449112 1.786562 0.000000 9.482388 9.619431 9.439140 8.508191 11.164273 4.530009 2.224149 3.165209 3.355212 1.104872 3.228570 2.224350 3.159082 4.567234 5.000632 5.299079 6.757453 7.734862 2.373839 3.521128 3.904549 4.215803 0.000000 9.129956 9.076943 8.578766 8.099182 10.614348 4.120045 2.207517 2.668050 3.038855 1.107924 3.268803 2.211475 3.051588 4.163826 5.113242 5.149554 6.392314 7.560923 3.047806 2.422066 3.049396 4.072983 1.776055 0.000000 12.501171 12.833445 12.184138 12.002102 14.411485 7.169451 3.428382 4.722943 2.225315 3.430615 1.104854 2.229125 5.943012 5.302041 5.782875 8.437590 9.648464 10.954863 3.840620 4.773447 2.494474 2.702700 4.228026 4.045724 0.000000 11.950715 12.460060 12.052504 11.557996 14.058742 6.649189 2.803176 4.310699 2.182474 2.980304 1.107751 2.199650 5.267167 4.905961 4.981921 7.761738 9.101752 10.284322 2.692982 4.754896 3.092638 2.480756 3.413663 3.959611 1.783243 0.000000 11.767904 11.809192 11.456044 10.700342 13.337809 6.651809 3.328741 4.723723 3.383272 2.233638 2.220622 1.104705 5.287340 5.907111 6.347026 7.598197 8.999262 10.067238 3.567178 4.867933 3.879268 4.263373 2.393791 2.931492 2.778153 2.426223 0.000000 11.425844 11.345448 10.728752 10.367802 12.860827 6.303744 3.215684 4.303479 2.944490 2.206994 2.193981 1.105963 5.147418 5.472719 6.300851 7.431978 8.661497 9.876607 3.945882 4.054895 2.898851 3.985410 2.978354 2.335274 2.426071 3.070615 1.776551 0.000000 7.020485 7.291199 7.126616 6.334499 8.875900 2.151065 2.711666 2.189535 4.195468 2.657598 4.900379 4.223602 1.116336 3.531976 4.180888 2.853028 4.276452 5.314608 2.999736 2.525012 4.450335 4.853990 2.485936 2.455468 5.891914 5.234765 4.757466 4.697863 0.000000 6.850742 7.709692 7.685622 6.951291 9.307216 2.098414 2.845329 2.190607 4.285078 3.556120 5.204979 5.005070 1.108218 2.827909 2.864289 2.708669 4.113788 5.117588 2.607320 3.088170 4.775815 4.553206 3.374216 3.781435 6.247670 5.277899 5.534628 5.707903 1.781028 0.000000 8.763463 9.702849 8.963151 9.366355 11.282899 3.962176 2.856737 2.179476 2.748191 4.262501 4.291240 4.954982 3.512726 1.107264 2.176335 5.350823 6.079939 7.529105 3.307140 2.433444 2.647345 2.450162 5.015031 4.418455 4.831545 4.737924 5.940044 5.309204 4.347169 3.858657 0.000000 7.014900 8.101758 7.454292 7.880224 9.670520 2.602056 3.531319 2.170681 4.093301 4.783774 5.582876 5.891030 2.754577 1.106835 2.169057 3.871561 4.399232 5.844991 3.870958 2.470527 4.031582 4.003277 5.300983 4.737478 6.292442 5.984266 6.817319 6.266674 3.786398 3.115404 1.777400 0.000000 5.397131 5.834252 5.236091 5.393288 7.431954 1.028520 4.134430 2.708494 5.216416 4.581416 6.389623 6.000419 2.105895 3.249853 4.317110 2.099460 2.664177 4.114101 4.665947 2.484506 5.041226 5.658866 4.845043 4.050619 7.200807 6.931288 6.806249 6.197092 2.567218 2.985691 4.001312 2.716173 0.000000 7.573408 8.961769 8.814181 8.530746 10.532989 3.371784 3.561375 2.913622 4.417988 4.900292 5.604894 6.020581 2.905374 2.207413 1.105362 4.107577 5.037732 6.102881 3.111930 3.913257 4.963945 4.114471 5.002188 5.319073 6.512881 5.528282 6.659528 6.776319 3.896745 2.278949 3.108377 2.534635 4.139316 0.000000 8.533690 10.020305 9.620996 9.781164 11.570909 4.486996 4.171404 3.566050 4.431846 5.709253 5.774673 6.549645 4.171125 2.190344 1.105423 5.448485 6.104564 7.303611 3.917722 4.345145 4.815812 3.781542 6.089420 6.118128 6.462382 5.763636 7.319874 7.200010 5.209544 3.859498 2.502868 2.498410 4.978105 1.779730 0.000000 9.227914 10.443189 10.136577 9.928590 12.042384 4.511723 2.882586 2.920228 3.201796 4.383620 4.305703 5.097115 3.631510 2.212327 1.105642 5.529274 6.566416 7.739141 2.351518 3.895233 3.921644 2.614355 4.685909 5.033588 5.103601 4.126467 5.744107 5.895192 4.441172 3.214535 2.556235 3.106717 5.085855 1.787864 1.782586 0.000000 4.564415 5.674509 6.008725 5.076013 7.212368 2.095617 5.175326 4.123324 6.583671 5.685540 7.584054 7.228242 2.726179 4.443466 4.509611 1.109410 2.187518 2.776437 5.054689 4.653520 6.879849 6.831302 5.404192 5.585819 8.602183 7.717835 7.735697 7.792318 3.163646 2.447810 5.530630 4.094004 2.981088 3.646303 5.161109 5.209706 0.000000 4.485659 4.758756 5.025409 3.834892 6.324847 2.161676 5.319741 4.308938 6.761389 5.385696 7.623111 6.943512 2.858827 5.086024 5.588887 1.120479 2.180093 2.737882 5.471604 4.485808 6.892457 7.266450 5.090325 4.990555 8.600308 7.928325 7.425462 7.318529 2.746187 3.129309 6.067483 4.746955 2.588070 4.932793 6.368510 6.217647 1.785573 0.000000 3.003226 3.500661 3.118201 3.478403 5.080498 2.744710 6.534103 5.125410 7.691710 6.883432 8.848396 8.365487 4.162810 5.405173 6.168943 2.182644 1.107787 2.166230 6.906026 4.975696 7.527754 8.070697 6.934822 6.304244 9.686517 9.330574 9.078057 8.548747 4.472182 4.674775 6.213000 4.603008 2.495623 5.705018 6.626575 7.080055 3.102053 2.534753 0.000000 3.093123 4.649346 4.524188 4.792907 6.128885 2.706587 6.435309 4.990168 7.557259 7.135599 8.834232 8.619970 4.086386 4.828833 5.231438 2.175024 1.105347 2.186735 6.596967 5.148200 7.538947 7.703645 7.179971 6.800028 9.708937 9.170692 9.348256 8.975069 4.749804 4.259561 5.714945 3.951157 2.917212 4.654147 5.497549 6.232889 2.531951 3.094461 1.781904 0.000000 2.413916 4.086309 4.983815 3.977675 5.357775 4.200935 7.769484 6.581501 9.132735 8.220389 10.192327 9.781242 5.254272 6.704300 6.769527 2.855062 2.213536 1.107113 7.695003 6.921111 9.315817 9.347448 7.922040 7.969628 11.187159 10.361002 10.285998 10.257405 5.595502 5.090691 7.734733 6.061775 4.699290 5.885418 7.159439 7.603241 2.646724 3.165650 3.110827 2.553204 0.000000 2.435944 2.826251 3.844358 2.271673 4.241248 4.137972 7.737263 6.585096 9.137625 7.878691 10.086804 9.434242 5.202793 7.050147 7.432733 2.763457 2.194069 1.111859 7.841499 6.703788 9.209718 9.550817 7.567090 7.434207 11.053604 10.379607 9.910177 9.769341 5.237866 5.325953 8.034059 6.442578 4.379818 6.659124 7.988727 8.215498 3.093096 2.495951 2.551694 3.114078 1.786485 0.000000 4.182251 2.368076 1.003609 3.205763 2.842854 6.531189 9.930474 8.621022 10.964125 9.902097 11.985695 11.239271 7.795773 9.067144 10.057030 5.977311 4.925965 4.855168 10.500294 8.120037 10.556285 11.510723 9.980528 9.037995 12.689126 12.647050 11.914359 11.118997 7.765466 8.474878 9.673385 8.241845 5.952100 9.691151 10.483590 10.949127 6.893092 5.768230 4.016984 5.501263 5.914255 4.651134 0.000000 C12H25NO3S2 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 0 270.26329999999984 AuxInfo=1/0/N:15,14,11,12,17,9,10,16,18,13,8,7,6,1;3,4,5,2/E:(3,4)(6,7);(2,3)/CRV:14.1;2.1,3.1,4.3/rA:43S1S3OO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s7;s9;s10s11;s6s8;s8;s14;s6;s16;s1s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7194380 0.0853617 0.0802245 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= 13861 NPrTT= 66881 LenC2= 10920 LenP2D= 33099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.55D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1546.67394152072 -1546.95709662789 -0.283155107174 -1546.87810025251 0.078996375384 -1544.50958746343 2.368512789078 -1544.50960139298 -0.000013929550 -1542.47892413664 2.030677256338 -1521.51244302897 20.966481107674 -1538.55394935849 -17.041506329517 -1535.14198619120 3.411963167287 -1546.89385906080 -11.751872869604 -1546.66870917911 0.225149881693 -1547.31799536376 -0.649286184652 -1546.29518195566 1.022813408100 -1547.13120222493 -0.836020269268 -1547.38664605644 -0.255443831509 -1546.92484028404 0.461805772403 -1547.46104299106 -0.536202707027 -1547.50258057527 -0.041537584204 -1547.47505118439 0.027529390882 -1547.47515979631 -0.000108611925 -1547.49788181988 -0.022722023572 -1547.34411507752 0.153766742369 -1547.49881115110 -0.154696073588 -1547.47877460298 0.020036548118 -1547.50621412291 -0.027439519927 -1547.50698119730 -0.000767074387 -1547.50703010930 -0.000048911998 -1547.50703400458 -0.000003895280 -1547.50703587015 -0.000001865573 -1547.50703616915 -0.000000299005 -1547.50703617441 -0.000000005258 -1547.50703617437 0.000000000040 -1547.50703617445 -0.000000000076 -1547.50703617446 -0.000000000009 -1547.50703617 34 1.541514976307e+03 -6.789105880077e+03 2.127148878735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064874. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.70D+05 4.12D+02. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 5.36D+04 2.41D+01. 129 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.29D+02 1.72D+00. 129 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.29D-01 5.51D-02. 60 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.83D-05 4.68D-04. 6 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.09D-09 5.99D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.98D-13 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 502.848 -27.458 198.306 15.618 -5.649 156.737 4766.276 -308.090 509.534 141.394 -8.256 328.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3465.400S Wed Oct 4 01:27:43 2017 -88.30870 -88.11816 -18.80801 -18.79935 -18.79891 -14.00538 -9.94610 -9.93861 -9.92873 -9.91238 -9.90709 -9.90041 -9.89109 -9.89063 -9.89036 -9.88974 -9.88929 -9.88313 -7.89934 -7.71682 -5.91947 -5.91844 -5.91536 -5.74143 -5.73635 -5.72488 -1.00352 -0.92165 -0.90802 -0.84263 -0.76398 -0.75033 -0.71814 -0.68232 -0.65634 -0.63739 -0.63548 -0.61406 -0.57971 -0.57264 -0.54461 -0.52264 -0.50569 -0.49077 -0.47666 -0.45919 -0.43831 -0.43650 -0.43270 -0.42427 -0.42017 -0.41730 -0.40239 -0.38363 -0.37921 -0.36649 -0.36515 -0.36347 -0.36116 -0.34735 -0.34508 -0.34041 -0.31838 -0.31209 -0.30869 -0.30060 -0.29469 -0.29255 -0.28986 -0.28916 -0.28295 -0.27692 -0.27160 -0.27084 -0.26943 -0.26624 -0.26559 -0.25623 -0.22379 -0.18767 -0.18125 -0.10302 -0.04351 -0.01835 0.02122 0.04486 0.05070 0.06707 0.07590 0.08159 0.09180 0.09484 0.09892 0.10517 0.11051 0.11255 0.11843 0.12825 0.13425 0.13982 0.14274 0.14973 0.15435 0.15835 0.16208 0.16743 0.17269 0.17522 0.17987 0.18374 0.18941 0.19103 0.19895 0.20175 0.20906 0.21138 0.21965 0.22491 0.23363 0.23633 0.24481 0.25632 0.26116 0.27542 0.27994 0.28330 0.29067 0.30199 0.30752 0.30946 0.31434 0.31958 0.32738 0.33592 0.33978 0.35482 0.36204 0.36799 0.37660 0.38596 0.38806 0.40222 0.41689 0.42432 0.43037 0.44003 0.44156 0.44924 0.45521 0.46440 0.47949 0.48443 0.48858 0.50749 0.51162 0.52228 0.53380 0.53517 0.54172 0.55217 0.55737 0.58007 0.59548 0.60708 0.61430 0.61945 0.64639 0.67059 0.68936 0.70081 0.70642 0.72278 0.74822 0.76189 0.77574 0.79081 0.79217 0.81441 0.81731 0.86294 0.88694 0.90182 0.90880 0.91332 0.92072 0.94101 0.96830 0.97485 0.99339 1.00661 1.01879 1.02204 1.02591 1.04841 1.05167 1.07109 1.08176 1.08304 1.09817 1.10742 1.12029 1.13051 1.13946 1.14411 1.17751 1.19203 1.21114 1.22390 1.23149 1.24835 1.26599 1.28658 1.32560 1.33706 1.36413 1.37830 1.48470 1.50911 1.52545 1.60749 4.98099 5.02316 5.03201 5.10667 5.13044 5.16858 7.10103 7.34506 22.45820 22.50269 22.54941 22.57878 22.60315 22.61800 22.63195 22.64209 22.67013 22.67864 22.69972 22.70311 31.49977 41.33620 41.36685 41.42542 191.29248 191.57423 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 S S O O O N 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 0.097929 0.970400 -0.565248 -0.503684 -0.498547 -0.279127 -0.025430 -0.106366 -0.488820 -0.501652 -0.445438 -0.431600 -0.448619 -0.378298 -0.727022 -0.331068 -0.310985 -0.772795 0.223312 0.190678 0.196379 0.230416 0.214819 0.210081 0.217447 0.201747 0.212545 0.210941 0.238306 0.213194 0.208485 0.213799 0.261991 0.219682 0.217247 0.220269 0.205930 0.198335 0.230204 0.229378 0.286745 0.317616 0.376822 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 S S O O O N C C C C C C C C C C C C 0.097929 0.970400 -0.188426 -0.503684 -0.498547 -0.017137 0.197882 0.084312 -0.062025 -0.076751 -0.026243 -0.008114 0.002881 0.043986 -0.069823 0.073197 0.148597 -0.168434 0.00000 -2.23485796e+00 1.84505979e-01 7.52052366e-02 5.02848280e+02 -2.74582807e+01 1.98305595e+02 1.56178654e+01 -5.64901815e+00 1.56736647e+02 -19.6577 -14.3303 -4.6597 -0.0025 -0.0015 -0.0007 1.6853 10.9250 15.2582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.1334 9.2947 14.2928 29.1295 36.9316 43.8977 66.0238 79.3616 87.3987 106.2447 111.5008 126.3424 138.5203 144.2513 179.3239 184.5960 195.0114 198.6462 209.6638 243.9838 248.9884 264.9641 285.4342 299.5167 301.8690 358.5969 366.1408 399.7943 437.7251 460.9839 516.1130 551.6047 568.5422 593.3693 628.8201 692.9145 726.4603 763.9067 776.5659 801.3325 815.0151 824.9277 835.9157 863.4361 901.4430 931.3110 933.1296 946.3521 965.8081 974.0996 990.6793 1012.8631 1019.6822 1038.8673 1046.3015 1050.5920 1054.4836 1071.8236 1087.8233 1089.5752 1122.3305 1137.3303 1154.6136 1159.1063 1170.7800 1183.3875 1201.2528 1219.2165 1233.9046 1242.7823 1261.2614 1268.0730 1269.9242 1278.4283 1285.9729 1291.3341 1298.2245 1305.3616 1307.2200 1313.8550 1323.1792 1336.9035 1349.9585 1355.9829 1379.0340 1388.1263 1419.4615 1447.7855 1458.4778 1466.3232 1468.0656 1469.0268 1472.6191 1475.3104 1482.1373 1484.4583 1489.6371 1492.3582 2852.2404 2889.5570 2911.2229 2945.6214 2955.8141 2970.2289 2978.8997 2979.5231 2984.5970 2986.7133 2987.9875 2997.6517 3002.5952 3003.7191 3030.9184 3033.3184 3037.0237 3050.7213 3054.2883 3068.3972 3070.9904 3073.0404 3075.0800 3451.5117 3454.2542 6.9614 4.8645 7.6939 3.5906 3.9162 2.3345 2.5138 2.7395 2.0774 3.5315 2.7727 3.7339 3.1081 2.8748 1.9523 2.0918 2.1271 2.3984 4.9642 3.6269 2.1272 2.4611 7.5354 4.3423 3.0720 2.7224 4.1482 12.8060 2.6408 3.0059 15.7627 2.4484 2.0012 1.4046 2.5894 5.3491 1.1489 1.3186 1.2460 2.1649 1.2514 13.9844 1.8689 2.4159 2.5066 9.5047 1.7129 1.7893 1.8327 1.7956 1.4504 3.1644 1.6632 1.4816 2.1811 1.2730 2.1478 2.6473 2.5399 2.2580 1.5031 1.5684 3.0124 2.0170 1.5184 1.9259 1.4726 1.2788 1.2893 1.2470 1.2127 1.2464 1.2745 1.1324 1.0756 1.2222 1.2171 1.3663 1.2728 1.3827 1.4479 1.4371 1.3999 1.4680 1.4432 1.2242 1.0822 1.2495 1.0796 1.0767 1.0816 1.0757 1.0854 1.0721 1.0616 1.0659 1.0950 1.0703 1.0704 1.0699 1.0798 1.0641 1.0819 1.0659 1.0553 1.0428 1.0836 1.0621 1.0614 1.0646 1.0719 1.0810 1.0940 1.1002 1.0998 1.0977 1.1016 1.1030 1.0987 1.1043 1.1004 1.0746 1.0662 0.0012 0.0002 0.0009 0.0018 0.0031 0.0027 0.0065 0.0102 0.0093 0.0235 0.0203 0.0351 0.0351 0.0352 0.0370 0.0420 0.0477 0.0558 0.1286 0.1272 0.0777 0.1018 0.3617 0.2295 0.1649 0.2063 0.3276 1.2060 0.2981 0.3764 2.4738 0.4389 0.3811 0.2914 0.6033 1.5132 0.3573 0.4534 0.4427 0.8190 0.4897 5.6070 0.7694 1.0612 1.2001 4.8571 0.8787 0.9442 1.0072 1.0038 0.8387 1.9127 1.0189 0.9421 1.4068 0.8278 1.4071 1.7919 1.7709 1.5794 1.1155 1.1953 2.3661 1.5966 1.2263 1.5890 1.2520 1.1200 1.1566 1.1348 1.1367 1.1808 1.2110 1.0905 1.0480 1.2008 1.2085 1.3717 1.2815 1.4063 1.4936 1.5134 1.5031 1.5904 1.6171 1.3898 1.2847 1.5431 1.3530 1.3640 1.3735 1.3677 1.3868 1.3748 1.3740 1.3838 1.4316 1.4044 5.1305 5.2631 5.3921 5.4396 5.5693 5.5405 5.5173 5.4541 5.6869 5.5821 5.5833 5.6361 5.6939 5.7462 5.9213 5.9644 5.9769 6.0190 6.0548 6.1185 6.1051 6.1445 6.1305 7.5425 7.4952 0.2251 0.0752 1.0721 0.2783 0.4399 0.0796 0.6864 0.2607 5.7084 9.1079 15.1167 6.0861 6.9410 0.4634 61.5002 1.8634 3.8569 11.2471 71.1369 6.7269 5.0118 0.2181 34.7042 22.6608 8.6556 2.7567 16.2211 47.8331 0.8542 61.5209 174.8176 16.2977 13.7821 258.4458 25.1079 5.2207 6.2042 10.8948 17.2742 15.9368 14.8250 110.4224 0.9948 1.2658 4.7854 78.2553 8.8898 26.0329 22.7628 3.3956 3.9106 0.6788 0.9231 0.8434 3.1822 83.4365 0.9186 15.2616 3.9979 10.4210 15.5396 4.1964 83.0509 2.0821 0.1799 5.6369 5.0005 119.7085 2.1474 17.5921 3.0511 7.8220 5.3154 8.8402 1.3093 3.2610 6.1842 0.7563 1.6129 4.2907 20.1924 4.6276 0.5454 0.2936 67.4235 37.4473 19.6572 25.3419 24.9721 3.7697 4.0755 3.2046 20.4763 4.1832 2.4815 6.9120 11.1882 33.4550 41.5470 102.6237 24.1805 3.4716 14.7774 28.3103 36.7721 46.8545 19.7024 54.0663 38.0248 19.3503 35.0608 90.0026 4.3693 31.9914 26.5078 34.1891 32.6079 15.2896 42.4083 110.5214 105.7336 55.4411 49.4306 16 16 8 8 8 7 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 -0.04 -0.01 0.12 0.06 -0.01 -0.03 0.39 -0.07 0.08 -0.10 0.01 0.10 0.07 0.00 -0.32 -0.04 0.00 0.04 -0.04 0.00 -0.03 -0.05 0.03 -0.02 -0.06 0.04 -0.06 -0.02 -0.02 0.04 -0.04 0.01 -0.04 -0.03 -0.01 0.03 -0.03 -0.02 0.02 -0.06 0.06 -0.09 -0.03 0.01 -0.15 -0.02 -0.01 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