Gaussian 09 GINC-KIMIK2030 CBGUSER 000221863 EM64L-G09RevD.01 1-Dec-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 324.20299999999975 0 1 AuxInfo=1/0/N:13,11,12,18,19,9,10,16,17,24,22,23,8,25,14,21,15,20,7,6,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43OO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s10;s11s12;s8;s1s14;s14;s15;s16;s17s18;s1;s6s20;s20;s21;s22;s7s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27971.inp" -scrdir="/scratch/" chk=000221863.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 000221863 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 15 20 6 6 7 7 21 25 9 10 14 26 11 27 28 12 29 30 13 31 32 13 33 34 35 36 15 16 17 18 37 19 38 19 39 40 21 22 23 24 41 25 42 25 43 1.4296 1.3536 1.2203 1.215 1.2202 1.2182 1.4717 1.4719 1.5428 1.5434 1.5106 1.123 1.5345 1.1068 1.1059 1.5347 1.1065 1.1053 1.535 1.1076 1.1063 1.5352 1.1063 1.1072 1.1068 1.1062 1.4026 1.4049 1.3966 1.3972 1.0914 1.396 1.089 1.4009 1.0906 1.0899 1.4221 1.4157 1.4035 1.3805 1.0924 1.3966 1.1058 1.4176 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 3 4 4 5 9 9 9 10 10 14 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35 8 8 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 21 6 6 20 20 20 24 21 21 25 22 22 25 7 7 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 20 3 21 21 5 25 25 10 14 26 14 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 16 16 14 17 17 18 37 37 19 38 38 19 39 39 18 40 40 21 22 22 20 23 23 24 41 41 25 42 42 25 43 43 23 24 24 118.0363 125.4821 116.6982 117.8193 125.2343 117.201 117.5646 110.8493 111.2792 107.3001 110.2161 108.2906 108.7918 110.5059 109.7 110.511 110.08 109.7058 106.2519 110.6124 110.0691 110.049 109.7408 110.0625 106.2136 111.3534 109.8724 109.7666 109.857 109.9736 105.8716 111.3854 109.7879 109.928 109.9104 109.7015 105.9845 111.322 109.7802 109.8917 109.7891 109.8781 106.0425 121.3047 122.3734 116.3219 118.4401 117.1478 124.1373 121.0113 119.2231 119.7652 117.877 120.5051 121.6097 120.7535 119.6332 119.6128 119.8955 119.9441 120.1602 115.0351 124.5916 120.3731 121.5531 119.0852 119.3616 119.7558 119.6687 120.5754 119.5575 119.7601 120.6824 119.9051 121.162 118.933 119.8244 119.13 121.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 2 2 3 3 4 4 5 5 10 10 10 14 14 14 26 26 26 9 9 9 14 14 14 26 26 26 9 9 10 10 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 16 16 8 8 15 15 1 1 14 14 14 14 37 37 15 15 38 38 16 16 39 39 1 1 22 22 1 1 21 21 6 6 20 20 20 20 41 41 21 21 42 42 22 22 43 43 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 15 15 20 20 21 21 21 21 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 14 17 21 22 20 23 20 23 23 24 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 15 16 15 16 15 16 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 1 17 1 17 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 6 23 6 23 24 41 24 41 25 42 25 42 25 43 25 43 7 24 7 24 7 23 7 23 -96.5767 89.193 179.7411 -0.376 177.9577 -2.1688 -2.2587 177.6148 -179.9759 -0.0149 -0.0228 179.9382 -56.8478 -178.3988 64.7723 -179.8832 58.5658 -58.2632 61.21 -60.341 -177.1699 56.7058 -64.7343 178.5367 -179.6465 58.9133 -57.8157 -60.7478 177.8121 61.083 -127.3083 52.647 109.2941 -70.7507 -9.2982 170.657 56.1479 -65.7979 178.1685 177.474 55.5282 -60.5054 -65.9466 172.1076 56.074 -55.8099 -177.7866 65.9986 65.8239 -56.1528 -172.3676 -177.6327 60.3905 -55.8243 -55.412 66.3639 -177.3766 66.5427 -171.6814 -55.4219 -177.3127 -55.5368 60.7227 55.2264 -66.5443 177.1989 177.1322 55.3615 -60.8952 -66.7133 171.5159 55.2592 5.552 179.3475 -174.4058 -0.6104 -179.5157 0.2435 0.4416 -179.7992 174.1061 -4.8701 0.237 -178.7392 0.0761 179.8143 -179.6818 0.0564 0.3165 -179.5332 179.2807 -0.5689 -0.4714 179.378 179.7904 -0.3603 -0.6828 179.4441 179.4289 -0.4442 -179.5625 0.3408 0.3146 -179.7822 -179.557 0.387 0.3193 -179.7367 -0.0611 179.9287 -179.9635 0.0263 179.8902 -0.07 -0.0532 179.9866 179.9775 -0.062 -0.0125 179.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 258 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= 17391 NPrTT= 89832 LenC2= 14947 LenP2D= 46857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.24D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00226 0.00309 0.00468 0.00488 0.00571 0.00730 0.01002 0.01439 0.01601 0.01634 0.01820 0.01890 0.01944 0.01977 0.02016 0.02030 0.02060 0.02088 0.02090 0.02098 0.02107 0.02113 0.02119 0.02127 0.02141 0.02176 0.02542 0.03672 0.03826 0.03896 0.04157 0.04755 0.04811 0.04850 0.05159 0.05487 0.05572 0.06029 0.06460 0.07973 0.08042 0.08058 0.08094 0.08110 0.08282 0.08504 0.09983 0.12012 0.12043 0.12430 0.13114 0.15439 0.15887 0.15978 0.15990 0.16000 0.16004 0.16020 0.16106 0.16881 0.19968 0.21183 0.21965 0.22363 0.22436 0.22697 0.23306 0.24487 0.24626 0.24906 0.24995 0.25007 0.25068 0.25354 0.25867 0.27125 0.27228 0.27737 0.28033 0.28746 0.28839 0.29140 0.31312 0.31562 0.31881 0.32862 0.32902 0.32941 0.32949 0.32989 0.32995 0.32998 0.33008 0.33108 0.33113 0.33462 0.33792 0.34599 0.34671 0.34747 0.34836 0.34933 0.36096 0.38882 0.40919 0.41611 0.41733 0.41935 0.42319 0.43654 0.45319 0.45597 0.45933 0.46285 0.46433 0.48964 0.53609 0.59678 0.70555 0.92363 0.95571 0.97780 RFO step: Lambda=-4.97057017D-09. 1 2 0.00089311 0.00000028 0.00000014 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 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 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 2.72934 2.60900 2.43944 2.43389 2.44211 2.43977 2.80294 2.79310 2.93805 2.94869 2.88279 2.09299 2.92384 2.09134 2.09685 2.92368 2.09770 2.09414 2.92376 2.09591 2.09206 2.92354 2.09244 2.09656 2.09776 2.09182 2.67642 2.68544 2.66130 2.66770 2.06990 2.66766 2.06889 2.67384 2.06970 2.06876 2.70013 2.68539 2.65261 2.64954 2.06535 2.65898 2.06567 2.67270 2.06560 2.09745 2.17517 2.04325 2.06376 2.16989 2.05410 2.05919 1.91930 1.96733 1.86894 1.94093 1.87770 1.88570 1.93624 1.91384 1.91961 1.92570 1.89970 1.86746 1.94019 1.90340 1.91875 1.91347 1.92333 1.86301 1.94414 1.90431 1.91667 1.90778 1.92449 1.86462 1.94611 1.91706 1.90338 1.92544 1.90487 1.86503 1.94005 1.90731 1.92303 1.90683 1.92104 1.86390 2.12539 2.13494 2.02282 2.05560 2.06458 2.15961 2.12598 2.07451 2.08265 2.07298 2.09206 2.11803 2.10007 2.09092 2.09213 2.08448 2.09347 2.10521 2.05377 2.16010 2.06847 2.12054 2.04428 2.11812 2.10483 2.07924 2.09904 2.06853 2.10696 2.10764 2.08387 2.11862 2.08066 2.07731 2.08448 2.12138 -1.76759 1.45923 3.05482 -0.13163 2.52477 -0.64020 -0.66257 2.45564 3.13512 -0.01010 -0.00681 3.13116 -0.99356 -3.12503 1.10913 3.11307 0.98160 -1.06743 1.04167 -1.08980 -3.13882 0.98649 -1.12524 3.12095 -3.10501 1.06644 -0.97056 -1.04325 3.12820 1.09121 -2.30049 0.85025 1.81802 -1.31442 -0.23891 2.91184 0.98996 -1.11779 3.12712 3.11450 1.00675 -1.03153 -1.12450 3.05094 1.01266 -0.97317 -3.11315 1.13158 1.13264 -1.00734 -3.04580 -3.10497 1.03824 -1.00022 -0.96347 1.14248 -3.09788 1.14225 -3.03499 -0.99216 -3.09612 -0.99017 1.05266 0.95527 -1.15096 3.09083 3.09043 0.98420 -1.05719 -1.14861 3.02834 0.98695 0.06707 3.11841 -3.08312 -0.03178 -3.13682 -0.00544 0.01342 -3.13838 3.07899 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0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00018 -0.00023 -0.00042 -0.00044 0.00016 0.00015 0.00015 0.00014 0.00000 -0.00004 -0.00009 -0.00013 0.00003 0.00004 0.00006 -0.00002 0.00000 0.00002 0.00005 0.00006 0.00008 -0.00002 -0.00002 -0.00004 -0.00011 -0.00010 -0.00013 -0.00003 -0.00003 -0.00006 0.00063 0.00053 0.00061 0.00051 0.00054 0.00044 -0.00005 -0.00005 -0.00006 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 -0.00023 -0.00018 -0.00013 -0.00008 0.00018 0.00017 0.00008 0.00007 0.00007 0.00008 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00018 -0.00017 -0.00016 -0.00016 0.00018 0.00017 0.00016 0.00015 0.00003 0.00004 0.00003 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00007 0.00011 0.00006 0.00010 -0.00007 -0.00010 -0.00005 -0.00009 2.72934 2.60894 2.43946 2.43393 2.44212 2.43977 2.80287 2.79309 2.93807 2.94864 2.88280 2.09297 2.92383 2.09134 2.09685 2.92370 2.09770 2.09415 2.92376 2.09591 2.09207 2.92354 2.09244 2.09655 2.09776 2.09182 2.67642 2.68544 2.66131 2.66770 2.06991 2.66766 2.06889 2.67384 2.06970 2.06876 2.70015 2.68540 2.65263 2.64953 2.06535 2.65896 2.06568 2.67272 2.06561 2.09753 2.17514 2.04331 2.06374 2.16989 2.05411 2.05919 1.91934 1.96719 1.86893 1.94102 1.87770 1.88572 1.93625 1.91381 1.91959 1.92570 1.89973 1.86747 1.94016 1.90346 1.91873 1.91344 1.92334 1.86301 1.94413 1.90431 1.91667 1.90778 1.92449 1.86462 1.94612 1.91707 1.90337 1.92544 1.90485 1.86504 1.94006 1.90732 1.92303 1.90684 1.92103 1.86389 2.12544 2.13490 2.02281 2.05556 2.06461 2.15962 2.12598 2.07450 2.08266 2.07297 2.09209 2.11802 2.10007 2.09093 2.09213 2.08448 2.09347 2.10521 2.05376 2.16011 2.06847 2.12054 2.04431 2.11809 2.10484 2.07922 2.09906 2.06856 2.10691 2.10765 2.08387 2.11864 2.08064 2.07733 2.08448 2.12137 -1.76777 1.45900 3.05440 -0.13207 2.52493 -0.64005 -0.66242 2.45577 3.13512 -0.01014 -0.00691 3.13103 -0.99353 -3.12499 1.10919 3.11306 0.98160 -1.06741 1.04173 -1.08973 -3.13874 0.98647 -1.12526 3.12090 -3.10512 1.06634 -0.97069 -1.04328 3.12818 1.09115 -2.29986 0.85078 1.81863 -1.31391 -0.23836 2.91228 0.98991 -1.11784 3.12706 3.11442 1.00667 -1.03161 -1.12455 3.05089 1.01261 -0.97318 -3.11316 1.13155 1.13268 -1.00731 -3.04578 -3.10494 1.03826 -1.00021 -0.96347 1.14250 -3.09787 1.14225 -3.03498 -0.99215 -3.09611 -0.99015 1.05268 0.95530 -1.15094 3.09086 3.09047 0.98423 -1.05715 -1.14856 3.02838 0.98700 0.06684 3.11823 -3.08325 -0.03186 -3.13664 -0.00527 0.01350 -3.13831 3.07905 -0.04695 0.02810 -3.09790 0.00767 3.13782 -3.12366 0.00650 -0.00488 -3.13876 3.12088 -0.01300 -0.01221 3.12162 3.14083 -0.00853 -0.11925 3.04673 3.06480 -0.05241 -3.07372 0.05523 0.02264 -3.13160 -3.07159 0.05843 0.04664 -3.10652 0.01128 -3.13928 -3.11752 0.01511 3.12653 -0.01133 -0.00349 -3.14135 3.12793 -0.01742 -0.00490 3.13294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003501 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.657737e-09 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 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 15 20 6 6 7 7 21 25 9 10 14 26 11 27 28 12 29 30 13 31 32 13 33 34 35 36 15 16 17 18 37 19 38 19 39 40 21 22 23 24 41 25 42 25 43 1.4443 1.3806 1.2909 1.288 1.2923 1.2911 1.4833 1.478 1.5547 1.5604 1.5255 1.1076 1.5472 1.1067 1.1096 1.5471 1.1101 1.1082 1.5472 1.1091 1.1071 1.5471 1.1073 1.1094 1.1101 1.1069 1.4163 1.4211 1.4083 1.4117 1.0953 1.4117 1.0948 1.4149 1.0952 1.0947 1.4288 1.421 1.4037 1.4021 1.0929 1.4071 1.0931 1.4143 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 3 4 4 5 9 9 9 10 10 14 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35 8 8 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 21 6 6 20 20 20 24 21 21 25 22 22 25 7 7 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 20 3 21 21 5 25 25 10 14 26 14 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 16 16 14 17 17 18 37 37 19 38 38 19 39 39 18 40 40 21 22 22 20 23 23 24 41 41 25 42 42 25 43 43 23 24 24 120.1748 124.6281 117.0698 118.2449 124.3254 117.6915 117.9831 109.9678 112.7198 107.0824 111.2069 107.5843 108.0428 110.9386 109.655 109.9858 110.3346 108.8447 106.9978 111.1645 109.0568 109.9361 109.6335 110.199 106.7425 111.3908 109.109 109.8172 109.3075 110.2653 106.8346 111.5041 109.8395 109.0555 110.3196 109.1407 106.8582 111.1566 109.2809 110.1817 109.2535 110.0676 106.7935 121.7761 122.323 115.8989 117.777 118.2915 123.7364 121.8096 118.8607 119.3272 118.7732 119.8664 121.3542 120.3253 119.8011 119.8704 119.4319 119.947 120.6196 117.6726 123.7644 118.5147 121.498 117.1288 121.3592 120.5981 119.1315 120.2664 118.5181 120.7198 120.7587 119.397 121.3883 119.2128 119.0212 119.4321 121.5464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 15 15 2 2 3 3 4 4 5 5 10 10 10 14 14 14 26 26 26 9 9 9 14 14 14 26 26 26 9 9 10 10 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 16 16 8 8 15 15 1 1 14 14 14 14 37 37 15 15 38 38 16 16 39 39 1 1 22 22 1 1 21 21 6 6 20 20 20 20 41 41 21 21 42 42 22 22 43 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 15 15 20 20 21 21 21 21 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 14 17 21 22 20 23 20 23 23 24 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 15 16 15 16 15 16 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 1 17 1 17 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 6 23 6 23 24 41 24 41 25 42 25 42 25 43 25 43 7 24 7 24 7 23 7 -101.2753 83.608 175.0286 -7.5418 144.6589 -36.681 -37.9625 140.6976 179.629 -0.5785 -0.3905 179.4021 -56.9269 -179.051 63.5482 178.3658 56.2417 -61.1591 59.6835 -62.4407 -179.8414 56.5217 -64.4716 178.8171 -177.9042 61.1026 -55.6088 -59.7739 179.2329 62.5216 -131.8085 48.7158 104.1649 -75.3109 -13.6883 166.836 56.7205 -64.0445 179.1706 178.4477 57.6828 -59.1021 -64.429 174.806 58.0211 -55.7586 -178.3701 64.8348 64.8953 -57.7162 -174.5113 -177.9017 59.4868 -57.3082 -55.2026 65.4594 -177.4952 65.4459 -173.8921 -56.8467 -177.3944 -56.7324 60.313 54.7329 -65.9452 177.0917 177.0687 56.3905 -60.5726 -65.8105 173.5113 56.5482 3.843 178.6716 -176.6495 -1.8209 -179.7264 -0.3115 0.7691 -179.816 176.4129 -2.6944 1.6091 -177.4981 0.44 179.7848 -178.9723 0.3725 -0.2824 -179.8384 178.8111 -0.745 -0.6962 178.8567 179.9594 -0.4876 -6.8219 174.5745 175.6097 -2.9938 -176.1212 3.1545 1.2882 -179.4361 -175.9913 3.3454 2.6708 -177.9925 0.648 -179.8644 -178.6195 0.8681 179.1329 -0.6551 -0.2035 -179.9915 179.2208 -0.9921 -0.2781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.20299999999975 AuxInfo=1/0/N:13,11,12,18,19,9,10,16,17,24,22,23,8,25,14,21,15,20,7,6,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43OO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s10;s11s12;s8;s1s14;s14;s15;s16;s17s18;s1;s6s20;s20;s21;s22;s7s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.981063 0.000000 2.400516 2.164813 0.000000 6.274488 6.196738 7.021170 0.000000 6.259286 4.825104 6.222901 2.165219 0.000000 2.765143 1.220283 1.214975 6.023329 5.055061 0.000000 5.611920 5.028536 6.028042 1.220211 1.218227 4.960302 0.000000 2.871151 5.896634 4.336534 7.477923 7.760681 4.806689 7.023194 0.000000 4.035729 6.743041 5.033853 8.955965 9.112262 5.721649 8.453711 1.542761 0.000000 3.861352 6.624308 5.432208 6.978392 7.545044 5.623288 6.718755 1.543446 2.541123 0.000000 4.993224 6.925981 5.524634 9.243158 9.239683 6.085513 8.700098 2.528517 1.534500 2.965429 0.000000 4.856989 6.815277 5.893100 7.351656 7.706479 5.997746 7.034424 2.530833 2.966460 1.534650 2.535066 0.000000 5.615295 7.538040 6.406589 8.837717 9.047709 6.734228 8.447300 2.960990 2.534983 2.535758 1.534973 1.535176 0.000000 2.433248 6.200421 4.461846 7.530467 7.992345 5.003049 7.150489 1.510643 2.520663 2.505133 3.873340 3.864584 4.361882 0.000000 1.429586 5.410054 3.711364 6.929357 7.285528 4.192856 6.474695 2.539883 3.664298 3.516962 4.928280 4.822177 5.496070 1.402562 0.000000 3.693383 7.567272 5.762155 8.499515 9.180745 6.358764 8.256088 2.555112 3.061497 3.192415 4.511596 4.601211 4.910435 1.404922 2.385052 0.000000 2.411680 6.172076 4.522021 7.378674 7.868560 4.994109 7.014377 3.848914 4.841730 4.724629 6.211489 6.122674 6.791419 2.473085 1.396596 2.811191 0.000000 4.173055 8.145307 6.325137 8.878628 9.664202 6.926182 8.697147 3.837115 4.377951 4.464941 5.868063 5.933144 6.306729 2.438980 2.747347 1.397199 2.420928 0.000000 3.682771 7.541138 5.805431 8.371711 9.076019 6.349622 8.143055 4.347708 5.120261 5.103595 6.600750 6.588748 7.128224 2.837371 2.392188 2.432378 1.396012 1.400907 0.000000 1.353586 3.596891 2.786568 4.931803 4.952893 2.525533 4.261615 3.490044 4.864320 4.009672 5.597819 4.879108 5.928657 3.280159 2.386419 4.531837 3.199457 5.012251 4.478171 0.000000 2.341700 2.295345 2.304531 4.720576 4.135584 1.471665 3.767864 4.425863 5.651153 4.940950 6.114914 5.471244 6.485731 4.509205 3.661511 5.836694 4.446929 6.369461 5.789840 1.422058 0.000000 2.451962 4.757394 4.199667 4.103651 4.724441 3.818908 3.758675 3.882102 5.403336 3.921025 6.157488 4.914952 6.179024 3.547232 2.830901 4.564185 3.415113 4.948207 4.470847 1.415675 2.462159 0.000000 3.633064 2.705976 3.563161 3.563308 2.733378 2.478654 2.482257 5.456370 6.755648 5.650640 7.069364 6.029242 7.208294 5.618106 4.823937 6.904580 5.525090 7.423915 6.830934 2.439116 1.403503 2.826046 0.000000 3.685298 4.954732 4.982221 2.724020 3.578180 4.291586 2.491441 5.007879 6.530896 4.772568 7.088481 5.518581 6.919892 4.862466 4.210184 5.852967 4.718917 6.233295 5.741913 2.418608 2.819992 1.380464 2.449869 0.000000 4.140141 4.101696 4.722111 2.301597 2.304355 3.760102 1.471891 5.693031 7.131536 5.571387 7.500448 6.044194 7.399863 5.754996 5.033148 6.904832 5.628757 7.360168 6.804522 2.789811 2.419523 2.422063 1.396582 1.417550 0.000000 2.337991 4.818858 3.364845 6.985072 6.994105 3.774548 6.379417 1.123035 2.161429 2.175181 2.749496 2.763739 3.311933 2.153194 2.611093 3.452048 4.005085 4.587914 4.812527 2.855870 3.526142 3.554504 4.594672 4.597683 5.034661 0.000000 3.932429 6.528689 4.637599 9.436829 9.432230 5.513891 8.838146 2.180881 1.106777 3.499726 2.178495 3.968725 3.494468 2.758450 3.638452 3.310982 4.705428 4.435685 5.027347 4.975313 5.680429 5.734156 6.914077 6.937399 7.454595 2.488247 0.000000 4.760240 7.777447 6.014675 9.581952 9.929175 6.715037 9.186121 2.190569 1.105853 2.833374 2.173012 3.391890 2.827894 2.768255 4.085653 2.768350 5.082300 4.062374 5.058450 5.608735 6.543210 5.968545 7.628553 7.124014 7.876048 3.093133 1.770008 0.000000 4.601851 7.668034 6.366319 7.659605 8.433964 6.625184 7.529596 2.185989 2.826930 1.106467 3.388738 2.174053 2.828508 2.747185 3.942083 2.912858 4.959924 4.154611 5.035100 4.842936 5.905878 4.589355 6.615250 5.461760 6.416846 3.100020 3.833614 2.670546 0.000000 3.627870 6.324494 5.356991 5.941207 6.667984 5.345260 5.764062 2.184829 3.501079 1.105260 3.967629 2.177267 3.493639 2.737626 3.386366 3.516774 4.502193 4.582698 5.001274 3.442998 4.414300 3.052926 4.945968 3.772752 4.667671 2.513779 4.340424 3.840269 1.768843 0.000000 4.756350 6.083469 4.840101 8.921088 8.675168 5.358777 8.260221 2.819307 2.176455 3.399509 1.107600 2.835889 2.176673 4.205153 5.007346 5.099897 6.345138 6.407576 6.943829 5.286802 5.560210 6.021018 6.493672 6.873984 7.083688 2.575168 2.487674 3.087616 4.086232 4.224546 0.000000 5.906123 7.751867 6.289627 10.345658 10.298388 6.950639 9.788583 3.489566 2.174108 3.966620 1.106276 3.493272 2.177174 4.686036 5.777307 5.132344 6.987397 6.444527 7.264987 6.615193 7.108791 7.222099 8.103122 8.184261 8.585777 3.762845 2.517258 2.482576 4.210576 5.012763 1.766586 0.000000 5.708939 7.584334 6.838256 7.309862 7.855378 6.820607 7.146401 3.491548 3.965792 2.174522 3.492659 1.106288 2.176552 4.672395 5.621587 5.264442 6.851257 6.543483 7.244813 5.559235 6.149173 5.353543 6.512301 5.760409 6.327759 3.780791 5.012702 4.211117 2.484390 2.515940 3.842825 4.330045 0.000000 4.608203 5.952123 5.283902 6.807462 6.909786 5.255937 6.362283 2.824205 3.402713 2.177013 2.834906 1.107218 2.174568 4.199807 4.900339 5.186847 6.256758 6.473857 6.935270 4.472370 4.800316 4.658577 5.268469 5.128719 5.413033 2.594384 4.227147 4.090499 3.088967 2.489337 2.687556 3.840884 1.767604 0.000000 6.229873 8.516378 7.266466 9.470949 9.871486 7.645991 9.185170 3.402654 2.833027 2.835533 2.175090 2.175383 1.106801 4.592304 5.870751 4.824180 7.060016 6.190174 7.184849 6.607023 7.319357 6.722135 8.058742 7.507570 8.138501 4.031405 3.840190 2.677561 2.679975 3.840052 3.088970 2.484450 2.482701 3.087305 0.000000 6.441642 7.872889 6.950458 9.243650 9.323964 7.205557 8.826520 3.957508 3.492259 3.492710 2.176057 2.176060 1.106182 5.409007 6.473076 6.012580 7.803203 7.409111 8.203683 6.660678 7.039100 6.944207 7.653611 7.553609 7.887591 4.115347 4.331112 3.834681 3.836158 4.329935 2.483995 2.519091 2.519250 2.480343 1.767861 0.000000 4.583725 8.314958 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10.230763 3.515531 2.186534 3.987975 1.107072 3.514132 2.192249 4.741250 5.865368 5.188211 7.080878 6.523987 7.365512 6.802081 7.238424 7.573343 8.349641 8.618719 8.963604 3.766087 2.524762 2.496353 4.218081 5.038256 1.779589 0.000000 5.635664 7.520171 5.761669 7.845434 8.097533 6.364224 7.468378 3.523336 3.987364 2.186898 3.514659 1.107271 2.192990 4.725765 5.634175 5.383721 6.886780 6.668371 7.336736 5.552565 5.983052 5.630035 6.500667 6.138962 6.554534 3.787684 5.038761 4.204127 2.507175 2.526286 3.846807 4.358609 0.000000 4.530919 5.909278 4.086395 7.436922 7.264344 4.788662 6.791734 2.834386 3.403221 2.178382 2.835206 1.109450 2.179425 4.219612 4.893572 5.253359 6.269132 6.549554 6.990491 4.505286 4.685656 4.985365 5.350293 5.582330 5.745891 2.586904 4.236991 4.071836 3.095902 2.501285 2.666396 3.844717 1.780293 0.000000 6.250476 8.574863 6.433640 9.995271 10.184814 7.379020 9.542126 3.426913 2.839051 2.844678 2.181818 2.181360 1.110085 4.653906 5.928678 4.927325 7.133969 6.307050 7.293864 6.698863 7.302495 7.029944 8.169440 7.894841 8.422008 4.028574 3.844476 2.654300 2.678636 3.851621 3.094376 2.501944 2.500178 3.092552 0.000000 6.460675 7.932525 5.887988 9.879028 9.704492 6.868492 9.271120 3.998224 3.516065 3.516064 2.191081 2.189516 1.106941 5.474333 6.532527 6.114370 7.876873 7.524471 8.311072 6.767538 7.022979 7.293919 7.794800 8.009120 8.239500 4.132062 4.358968 3.834195 3.852756 4.357277 2.501260 2.537138 2.537903 2.495064 1.779793 0.000000 4.614291 8.373177 6.444505 9.475161 10.139769 7.124351 9.187627 2.785056 2.860835 3.255139 4.242834 4.515429 4.582569 2.172986 3.403602 1.095344 3.916673 2.169647 3.438792 5.481112 6.709733 5.578675 7.807961 6.838520 7.844268 3.823279 3.221924 2.227919 2.711214 3.812807 4.997588 4.719219 5.128469 5.246174 4.284466 5.680529 0.000000 2.658159 5.870432 5.219648 7.098794 7.594685 5.051528 6.704472 4.742148 5.834228 5.605520 7.129520 6.949136 7.729829 3.468553 2.171983 3.915697 1.094811 3.443941 2.190833 3.228012 4.378367 3.366977 5.328849 4.539100 5.379936 4.691942 5.641429 6.200596 5.956498 5.233796 7.099660 7.941841 7.661110 6.917753 8.080170 8.692363 5.010912 0.000000 5.322645 9.288537 7.733733 9.894232 10.831771 8.150686 9.764557 4.755348 5.106548 5.319504 6.602795 6.767221 7.033500 3.460405 3.880040 2.174680 3.434115 1.095239 2.178348 6.174782 7.558252 6.025674 8.598021 7.274268 8.457036 5.579183 5.128778 4.618554 4.837987 5.491311 7.219938 7.066172 7.322097 7.383231 6.762982 8.138252 2.492517 4.354252 0.000000 4.621109 8.288169 7.274082 8.861629 9.753290 7.352105 8.714473 5.495186 6.262682 6.245003 7.766428 7.754024 8.320075 3.969851 3.422593 3.446543 2.175817 2.185953 1.094738 5.338734 6.665970 5.157884 7.610543 6.329941 7.450207 5.921159 6.098677 6.186600 6.143721 6.072340 8.072320 8.404552 8.380773 8.066912 8.341008 9.397720 4.344736 2.527885 2.518020 0.000000 2.727878 5.729303 5.012132 4.837791 5.777582 4.708090 4.664265 4.048848 5.559412 4.037675 6.523744 5.292153 6.519214 3.315286 2.570810 4.037018 2.811898 4.187733 3.661694 2.173946 3.439365 1.092936 3.931724 2.169110 3.426751 4.051357 5.921792 5.912520 4.439300 3.182925 6.551291 7.546407 5.662774 5.271962 6.867732 7.396915 4.892885 2.995092 5.106899 4.329812 0.000000 4.576235 2.550717 3.813986 3.988218 2.445992 2.666524 2.706303 6.445544 7.708821 6.538501 7.866634 6.734802 7.929909 6.686843 5.880054 8.013858 6.584086 8.560501 7.933200 3.461819 2.175528 3.931952 1.093106 3.452880 2.178981 5.560122 7.904679 8.608281 7.536034 5.828542 7.189421 8.884028 7.122417 5.871561 8.823040 8.253221 8.765336 6.265440 9.630587 8.618199 5.024770 0.000000 4.644287 6.086920 6.102620 2.429803 3.976100 5.390341 2.694796 6.048454 7.601474 5.625401 8.248568 6.478635 7.943585 5.686503 4.979713 6.471946 5.207415 6.646654 6.073861 3.451241 3.910024 2.181068 3.440902 1.093070 2.168908 5.844459 8.082468 8.031359 6.111997 4.546202 8.133891 9.340085 6.534960 6.245377 8.380846 8.614445 7.216749 5.072946 7.486069 6.565391 2.522313 4.340179 0.000000 0.2904895 0.1356917 0.1210537 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= 273 273 274 275 275 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 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= 17391 NPrTT= 89832 LenC2= 14833 LenP2D= 46365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.67D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1179.99065789664 -1179.95913753786 0.031520358782 -1180.59338564316 -0.634248105299 -1180.62692320026 -0.033537557105 -1180.63674067803 -0.009817477770 -1180.64359165865 -0.006850980620 -1180.64763890571 -0.004047247059 -1180.64803494804 -0.000396042332 -1180.64804414087 -0.000009192826 -1180.64804802229 -0.000003881419 -1180.64771857578 0.000329446505 -1180.64771733368 0.000001242098 -1180.64771878372 -0.000001450036 -1180.64771907377 -0.000000290046 -1180.64771946179 -0.000000388027 -1180.64771946650 -0.000000004708 -1180.64771946740 -0.000000000902 -1180.64771946771 -0.000000000306 -1180.64771946770 0.000000000011 -1180.64771946771 -0.000000000013 -1180.64771947 20 1.176736936537e+03 -7.138802456112e+03 2.589732929177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21410584e+00 -3.22098439e-01 1.83755634e+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 8 8 8 8 8 7 7 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 0.016204062 -0.008073088 0.012584141 -0.068525372 0.016215908 -0.071035028 0.076377351 -0.061149439 -0.017981697 -0.009111449 0.046278052 0.085824434 -0.059177761 0.009763344 -0.078594726 -0.011607454 0.035644494 0.060563776 0.054071706 -0.044750637 -0.006592143 -0.005404552 -0.003729146 -0.003826804 0.000941387 -0.004128716 -0.004918700 -0.002983409 0.004383840 0.000563882 0.006138752 -0.001027019 -0.005392123 -0.001144057 0.008308800 0.002272833 0.002417617 0.005648303 -0.004592790 -0.003479762 0.000963811 -0.006172855 -0.001826791 -0.003524762 -0.002813058 0.006680229 0.004278184 0.001107448 -0.003707026 -0.002059664 -0.001115674 0.008453709 -0.002194527 0.008398707 -0.002059520 -0.008218608 0.009336302 -0.008359205 0.001748372 -0.009474291 -0.008532850 0.014582989 0.018046394 0.009899277 -0.006619952 0.001222061 -0.008928223 0.000161329 -0.014915967 -0.014394375 0.013569051 0.005654585 0.014499645 -0.008758976 0.005409713 0.007397736 0.000881986 0.006409343 -0.000585480 -0.000392065 0.000326382 0.000995236 0.001593757 0.001446630 0.002059637 -0.000858528 0.000536805 -0.001625236 -0.000048420 0.000742295 -0.001892883 0.000011095 0.000373532 0.000958772 -0.000198228 -0.000347199 -0.000075276 0.001005453 0.000557178 -0.000834981 -0.001569424 -0.001169761 0.000861315 -0.000873756 0.001987271 0.000061547 0.000740192 -0.000631369 0.002379940 0.000969309 0.000406442 -0.002958452 -0.001596439 -0.001039037 0.002217082 -0.000980388 0.002234761 -0.000699489 -0.002528110 0.002336209 0.000186060 -0.000751402 -0.000277929 0.004867224 -0.001012533 0.005985166 0.000245319 -0.001704443 -0.003435140 0.085824434 0.020230248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.68221017259 -1180.68229226212 -0.000082089523 -1180.68228707982 0.000005182297 -1180.68239384108 -0.000106761260 -1180.68238135491 0.000012486173 -1180.68239493052 -0.000013575611 -1180.68239509453 -0.000000164013 -1180.68239530803 -0.000000213498 -1180.68239534937 -0.000000041345 -1180.68239535714 -0.000000007771 -1180.68239535812 -0.000000000972 -1180.68239535831 -0.000000000194 -1180.68239535829 0.000000000023 -1180.68239536 13 1.175191373358e+03 -7.070790681923e+03 2.556816717261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85938 0.94039 0.91512 1.07666 1.18135 1.19167 0.24900 0.36909 0.34264 1.13278 0.85879 0.99384 0.93183 1.07467 1.03105 1.17326 0.28789 0.35360 0.34591 1.13279 0.85878 0.99479 0.93027 0.90468 1.06635 1.30638 0.19289 0.36872 0.41698 1.13277 0.85882 0.99194 0.92951 1.25739 1.08992 0.93725 0.41864 0.36465 0.22296 1.13277 0.85881 0.99248 0.93031 1.12293 1.13878 1.02203 0.34487 0.38918 0.26631 1.15966 0.83051 0.89244 0.65312 0.94680 0.97228 0.99114 0.05704 0.29826 0.18812 1.15966 0.83047 0.89418 0.64373 0.98902 0.97699 0.94515 0.21209 0.26600 0.06220 1.17427 0.81400 0.71647 0.64924 0.90281 0.85058 0.88357 0.11350 -0.00129 0.09505 1.17430 0.81419 0.72210 0.64486 0.86289 0.90530 0.88543 0.11860 0.18281 0.12959 1.17432 0.81417 0.72337 0.63916 0.91702 0.84578 0.88458 0.21871 0.06445 0.15423 1.17430 0.81424 0.72228 0.63150 0.92054 0.85299 0.88148 0.20403 0.05269 0.15128 1.17430 0.81424 0.72284 0.62867 0.87933 0.89289 0.88200 0.12009 0.15640 0.12962 1.17430 0.81428 0.72339 0.62353 0.87358 0.87595 0.90294 0.12627 0.11054 0.16245 1.17441 0.81380 0.75509 0.44262 0.87806 0.83365 0.86902 -0.17945 0.00740 -0.01543 1.17443 0.81378 0.76562 0.40461 0.84167 0.90550 0.78801 0.07990 0.09123 0.08265 1.17437 0.81398 0.75190 0.56241 0.91559 0.83951 0.86051 0.19318 0.18467 0.09377 1.17436 0.81403 0.75109 0.54503 0.92291 0.84085 0.86294 0.16447 0.15646 0.11396 1.17441 0.81411 0.75417 0.54407 0.90053 0.83057 0.87487 0.07976 0.12346 0.15814 1.17441 0.81415 0.75461 0.54261 0.88618 0.84873 0.87022 0.00116 0.18561 0.14963 1.17446 0.81388 0.78150 0.30008 0.78760 0.78899 0.95240 0.01451 0.11450 0.02069 1.17430 0.81387 0.75653 0.40247 0.91939 0.88173 0.79365 -0.06274 0.11278 -0.07323 1.17431 0.81408 0.75122 0.53224 0.89271 0.83269 0.91550 0.11815 0.14850 0.09406 1.17436 0.81395 0.75619 0.60198 0.87391 0.79488 0.95189 0.16472 0.18964 0.15937 1.17440 0.81400 0.75732 0.58260 0.85978 0.80092 0.94605 0.13729 0.18272 0.12941 1.17434 0.81400 0.76430 0.36593 0.80988 0.83575 0.94375 0.00462 0.12147 -0.26102 0.51265 0.22694 0.51411 0.26485 0.51523 0.30326 0.51374 0.28658 0.51621 0.27804 0.51267 0.27896 0.51478 0.28232 0.51466 0.28213 0.51291 0.28493 0.51342 0.29852 0.51493 0.28004 0.51537 0.24292 0.51143 0.22226 0.51501 0.25233 0.51441 0.24636 0.50834 0.19829 0.49763 0.17312 0.50463 0.20083 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 O O O O O N N 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 -0.257571 -0.183633 -0.172624 -0.203842 -0.198479 0.010640 0.020517 -0.198197 -0.440087 -0.435787 -0.405330 -0.400392 -0.387241 0.420835 0.052601 -0.389889 -0.346078 -0.254090 -0.227316 0.251382 0.281248 -0.273453 -0.480877 -0.384491 0.426971 0.260411 0.221040 0.181501 0.199674 0.205750 0.208364 0.202896 0.203210 0.202163 0.188058 0.205029 0.241704 0.266319 0.232662 0.239225 0.293373 0.329257 0.294546 0.00000 2.22035301e+00 -5.46263734e-01 1.88143172e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6436 -1.3885 4.7821 7.5264 -162.1974 -149.4508 -151.0369 13.7802 1.5003 -12.5671 -7.9691 4.7776 3.1915 13.7802 1.5003 -12.5671 93.3257 -100.7026 75.2233 6.0738 -102.3904 14.5558 3.0011 -32.8768 17.5673 5.9929 -8344.3550 -2446.5630 -2643.5789 941.0999 27.1624 613.3004 283.4706 -84.0733 221.6129 -1940.1730 -1717.1362 -769.6646 18.3232 22.3402 109.6704 0 -1180.6823954 6.343E-9 7.612E-6 -5.9247999,3.5520247,2.3727752,10.2452475,1.1154532,-9.3433227 C01 [X(C18H18N2O5)] 2.220353 -0.5462637 1.8814317 @ -0.000021345 0.000016971 0.000011704 -0.000006036 -0.000010295 -0.000012960 0.000027413 -0.000004606 -0.000003383 0.000000085 0.000001904 -0.000002081 0.000006592 -0.000002958 0.000002699 -0.000022304 0.000004007 0.000031609 -0.000018003 -0.000008199 -0.000009802 -0.000007722 0.000014557 0.000001926 0.000005488 -0.000003388 0.000000153 0.000001756 -0.000007617 -0.000001986 -0.000001413 -0.000000564 -0.000000170 0.000000228 0.000002655 -0.000004119 -0.000002760 -0.000001331 -0.000000971 0.000002654 -0.000001272 -0.000004603 0.000008122 -0.000004984 0.000001215 -0.000000081 0.000003887 0.000003532 -0.000002989 0.000002325 0.000001014 0.000001831 0.000004378 0.000002686 0.000001579 0.000002414 0.000003121 0.000020217 -0.000022132 -0.000004126 0.000008179 -0.000005084 -0.000026784 -0.000009803 0.000006804 0.000001843 -0.000001772 0.000002613 0.000016038 0.000009028 -0.000005278 0.000003409 0.000000715 -0.000004812 -0.000014234 0.000002833 -0.000000024 0.000002502 -0.000000373 -0.000000054 0.000002511 -0.000000199 0.000001719 0.000002812 -0.000002154 0.000005202 -0.000001118 -0.000002897 0.000001033 -0.000001055 0.000000602 -0.000001460 0.000000031 0.000001059 0.000000267 0.000000815 -0.000001496 0.000001232 -0.000002647 -0.000000341 -0.000001699 -0.000002062 -0.000000589 0.000002032 -0.000001098 -0.000001240 0.000000673 -0.000002331 0.000000443 0.000005173 0.000002268 0.000001734 0.000000201 0.000003970 0.000000693 0.000005348 0.000003772 0.000001479 0.000003534 0.000004213 0.000002419 0.000001296 -0.000001566 0.000001213 -0.000005722 -0.000004185 -0.000002843 0.000001257 -0.000002562 324.20299999999975 AuxInfo=1/0/N:13,11,12,18,19,9,10,16,17,24,22,23,8,25,14,21,15,20,7,6,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43OO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s10;s11s12;s8;s1s14;s14;s15;s16;s17s18;s1;s6s20;s20;s21;s22;s7s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000221863 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20299999999975 0 1 AuxInfo=1/0/N:13,11,12,18,19,9,10,16,17,24,22,23,8,25,14,21,15,20,7,6,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43OO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s10;s11s12;s8;s1s14;s14;s15;s16;s17s18;s1;s6s20;s20;s21;s22;s7s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11357.inp" -scrdir="/scratch/" chk=000221863-Freq.chk nprocshared=4 mem=3GB #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 000221863 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000441 0.000087 0.093581 0.026104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.957412e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2158.1001902076 286 672 286 90 90 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 0 324.20299999999975 AuxInfo=1/0/N:13,11,12,18,19,9,10,16,17,24,22,23,8,25,14,21,15,20,7,6,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43OO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s10;s11s12;s8;s1s14;s14;s15;s16;s17s18;s1;s6s20;s20;s21;s22;s7s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.985921 0.000000 2.747953 2.283596 0.000000 6.390895 6.374657 7.050985 0.000000 6.370177 4.960999 6.146970 2.284424 0.000000 2.849143 1.290897 1.287958 6.086697 5.052567 0.000000 5.674433 5.143801 5.972997 1.292309 1.291071 4.947851 0.000000 2.894079 5.966458 3.899531 7.921091 8.082257 4.693229 7.350103 0.000000 4.140247 6.894432 4.656690 9.438860 9.482369 5.692814 8.824849 1.554748 0.000000 3.812525 6.613609 4.719220 7.423587 7.801240 5.338042 7.008541 1.560377 2.551261 0.000000 5.071199 7.064185 4.806279 9.820535 9.648804 5.939271 9.134869 2.555481 1.547228 2.983021 0.000000 4.815727 6.802313 4.878631 7.909929 8.011862 5.611870 7.403334 2.563527 2.985462 1.547146 2.552456 0.000000 5.640767 7.601863 5.477122 9.419797 9.404818 6.446229 8.855398 3.000305 2.556154 2.557712 1.547190 1.547073 0.000000 2.449190 6.239019 4.444618 7.816667 8.224650 5.001101 7.356661 1.525508 2.564468 2.546386 3.925101 3.916452 4.429378 0.000000 1.444305 5.425677 4.026930 7.075227 7.435154 4.284083 6.572361 2.570723 3.749109 3.530539 5.004093 4.847889 5.559421 1.416303 0.000000 3.724689 7.615455 5.839761 8.757039 9.406700 6.396422 8.445641 2.581644 3.090983 3.285365 4.569863 4.703295 5.013355 1.421071 2.404903 0.000000 2.448960 6.184172 5.132778 7.392522 7.957909 5.194390 7.021480 3.885977 4.926703 4.759885 6.293078 6.167763 6.869045 2.490923 1.408300 2.821443 0.000000 4.227541 8.196209 6.668422 9.019446 9.837210 7.058007 8.808106 3.883226 4.435720 4.563681 5.947113 6.043080 6.422972 2.475304 2.784830 1.411686 2.440870 0.000000 3.738384 7.573280 6.375383 8.393776 9.182098 6.550338 8.165939 4.400578 5.205391 5.182255 6.694036 6.678114 7.238184 2.875190 2.426928 2.451927 1.411666 1.414933 0.000000 1.380625 3.609316 2.941694 5.028407 5.036016 2.540909 4.297711 3.623218 5.050376 4.047644 5.770599 4.925992 6.040326 3.377894 2.448819 4.626788 3.241132 5.100051 4.540868 0.000000 2.404171 2.368364 2.380547 4.788184 4.170717 1.483253 3.766651 4.493667 5.791764 4.868890 6.217771 5.379352 6.483577 4.579921 3.739275 5.917406 4.547238 6.473160 5.899153 1.428845 0.000000 2.471092 4.779267 4.305081 4.176467 4.806432 3.822927 3.781050 4.187041 5.724651 4.205322 6.511033 5.232509 6.521245 3.744882 2.901558 4.735029 3.372303 5.038823 4.465116 1.421046 2.449406 0.000000 3.700372 2.815504 3.536963 3.641895 2.767932 2.463578 2.486434 5.630978 6.988141 5.711484 7.298445 6.097610 7.350175 5.747830 4.917024 7.032434 5.599064 7.539074 6.918763 2.469715 1.403703 2.838881 0.000000 3.736266 5.022408 5.031584 2.774990 3.653450 4.298506 2.497878 5.365411 6.910838 5.123829 7.525694 5.934070 7.352867 5.088445 4.303065 6.052589 4.691499 6.337215 5.739135 2.452250 2.817388 1.402078 2.462224 0.000000 4.196943 4.202448 4.710669 2.372753 2.375338 3.754988 1.478044 5.980118 7.460424 5.801185 7.872108 6.330579 7.730266 5.937633 5.122619 7.070338 5.640646 7.462941 6.834064 2.819693 2.415827 2.431644 1.407074 1.414330 0.000000 2.368288 4.914829 2.804872 7.498595 7.382172 3.656301 6.777671 1.107561 2.157680 2.169259 2.753927 2.771766 3.323013 2.144876 2.632446 3.452872 4.034226 4.612667 4.849732 3.037779 3.645161 3.904388 4.837391 5.014669 5.395750 0.000000 4.103333 6.758690 4.544820 9.923186 9.847696 5.637529 9.235748 2.190771 1.106688 3.513459 2.192881 3.994077 3.517324 2.787023 3.744256 3.288935 4.801767 4.451718 5.096893 5.218608 5.919260 6.059669 7.220820 7.320050 7.818439 2.501806 0.000000 4.869951 7.923237 5.716908 10.002023 10.249140 6.697168 9.501555 2.197210 1.109605 2.821550 2.175824 3.383687 2.823607 2.831653 4.187711 2.828899 5.193442 4.154077 5.177142 5.773868 6.661542 6.254956 7.822584 7.455927 8.154016 3.085583 1.781557 0.000000 4.569225 7.665156 5.764034 8.050921 8.656986 6.380956 7.775957 2.190453 2.817020 1.110056 3.391777 2.186321 2.841529 2.793781 3.965881 3.023919 5.007228 4.271089 5.128814 4.876380 5.839686 4.836622 6.658958 5.765222 6.606188 3.086567 3.822470 2.632786 0.000000 3.521212 6.259768 4.653051 6.355128 6.877523 5.008660 6.011720 2.200457 3.515874 1.108170 3.990597 2.192185 3.518501 2.763081 3.365516 3.601560 4.509236 4.672610 5.061229 3.413552 4.268739 3.309037 4.942074 4.103221 4.849669 2.520072 4.361173 3.833356 1.780168 0.000000 4.806423 6.217743 3.990918 9.519864 9.105759 5.180019 8.716661 2.820559 2.178896 3.393540 1.109110 2.834481 2.181439 4.221259 5.048041 5.122672 6.390699 6.450658 6.999375 5.447083 5.661752 6.361437 6.735979 7.312446 7.471512 2.560248 2.505768 3.088716 4.072305 4.223743 0.000000 6.007440 7.920088 5.655420 10.926975 10.719791 6.851622 10.230763 3.515531 2.186534 3.987974 1.107072 3.514132 2.192250 4.741249 5.865368 5.188211 7.080878 6.523986 7.365512 6.802081 7.238424 7.573343 8.349641 8.618719 8.963605 3.766088 2.524762 2.496353 4.218081 5.038255 1.779589 0.000000 5.635664 7.520171 5.761669 7.845434 8.097534 6.364224 7.468379 3.523336 3.987364 2.186898 3.514659 1.107270 2.192989 4.725765 5.634175 5.383721 6.886780 6.668370 7.336736 5.552565 5.983052 5.630035 6.500668 6.138962 6.554535 3.787684 5.038761 4.204127 2.507175 2.526286 3.846806 4.358608 0.000000 4.530919 5.909279 4.086395 7.436922 7.264344 4.788662 6.791734 2.834386 3.403222 2.178382 2.835206 1.109450 2.179425 4.219612 4.893572 5.253359 6.269132 6.549553 6.990491 4.505287 4.685656 4.985365 5.350293 5.582330 5.745891 2.586904 4.236991 4.071836 3.095902 2.501285 2.666397 3.844717 1.780293 0.000000 6.250476 8.574863 6.433640 9.995272 10.184814 7.379019 9.542126 3.426913 2.839052 2.844678 2.181818 2.181360 1.110085 4.653905 5.928678 4.927325 7.133969 6.307049 7.293863 6.698863 7.302495 7.029944 8.169441 7.894841 8.422008 4.028574 3.844476 2.654300 2.678636 3.851621 3.094377 2.501944 2.500177 3.092552 0.000000 6.460675 7.932525 5.887988 9.879028 9.704492 6.868492 9.271120 3.998224 3.516065 3.516064 2.191080 2.189516 1.106941 5.474332 6.532527 6.114369 7.876873 7.524470 8.311072 6.767538 7.022978 7.293919 7.794800 8.009120 8.239500 4.132062 4.358968 3.834195 3.852755 4.357277 2.501260 2.537138 2.537903 2.495064 1.779793 0.000000 4.614291 8.373177 6.444505 9.475161 10.139769 7.124351 9.187627 2.785056 2.860835 3.255138 4.242834 4.515429 4.582568 2.172986 3.403602 1.095345 3.916673 2.169647 3.438792 5.481113 6.709732 5.578675 7.807961 6.838520 7.844268 3.823278 3.221924 2.227919 2.711214 3.812806 4.997588 4.719218 5.128468 5.246174 4.284465 5.680528 0.000000 2.658159 5.870432 5.219648 7.098795 7.594686 5.051528 6.704473 4.742148 5.834227 5.605519 7.129520 6.949136 7.729829 3.468553 2.171983 3.915697 1.094811 3.443940 2.190833 3.228012 4.378368 3.366977 5.328849 4.539100 5.379937 4.691942 5.641428 6.200595 5.956498 5.233796 7.099660 7.941840 7.661110 6.917753 8.080170 8.692362 5.010911 0.000000 5.322645 9.288537 7.733733 9.894232 10.831771 8.150686 9.764557 4.755348 5.106548 5.319504 6.602795 6.767221 7.033500 3.460405 3.880039 2.174680 3.434115 1.095240 2.178348 6.174783 7.558252 6.025675 8.598021 7.274268 8.457036 5.579183 5.128778 4.618554 4.837986 5.491310 7.219937 7.066171 7.322096 7.383231 6.762981 8.138251 2.492517 4.354252 0.000000 4.621110 8.288169 7.274082 8.861630 9.753291 7.352106 8.714474 5.495186 6.262683 6.245003 7.766428 7.754024 8.320075 3.969852 3.422593 3.446543 2.175817 2.185954 1.094739 5.338735 6.665970 5.157885 7.610543 6.329942 7.450208 5.921158 6.098677 6.186600 6.143722 6.072340 8.072320 8.404552 8.380773 8.066912 8.341008 9.397720 4.344737 2.527885 2.518020 0.000000 2.727878 5.729304 5.012132 4.837792 5.777583 4.708091 4.664266 4.048848 5.559412 4.037674 6.523744 5.292153 6.519213 3.315286 2.570809 4.037018 2.811898 4.187733 3.661693 2.173946 3.439365 1.092937 3.931725 2.169110 3.426751 4.051356 5.921791 5.912519 4.439300 3.182925 6.551290 7.546406 5.662774 5.271962 6.867731 7.396914 4.892885 2.995092 5.106899 4.329812 0.000000 4.576235 2.550717 3.813986 3.988218 2.445992 2.666525 2.706302 6.445544 7.708821 6.538501 7.866634 6.734802 7.929909 6.686843 5.880054 8.013858 6.584087 8.560500 7.933200 3.461819 2.175528 3.931952 1.093105 3.452879 2.178980 5.560122 7.904679 8.608281 7.536034 5.828543 7.189421 8.884028 7.122417 5.871561 8.823041 8.253221 8.765336 6.265441 9.630587 8.618199 5.024771 0.000000 4.644287 6.086920 6.102619 2.429803 3.976099 5.390341 2.694796 6.048454 7.601474 5.625401 8.248568 6.478634 7.943585 5.686503 4.979713 6.471946 5.207415 6.646654 6.073861 3.451242 3.910024 2.181068 3.440902 1.093070 2.168908 5.844458 8.082467 8.031359 6.111997 4.546202 8.133891 9.340084 6.534960 6.245376 8.380846 8.614445 7.216749 5.072947 7.486069 6.565392 2.522314 4.340178 0.000000 C18H18N2O5 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 0 324.20299999999975 AuxInfo=1/0/N:13,11,12,18,19,9,10,16,17,24,22,23,8,25,14,21,15,20,7,6,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43OO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s10;s11s12;s8;s1s14;s14;s15;s16;s17s18;s1;s6s20;s20;s21;s22;s7s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904895 0.1356917 0.1210537 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= 17391 NPrTT= 89832 LenC2= 14833 LenP2D= 46365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.67D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1179.99040805720 -1180.01689747871 -0.026489421509 -1177.43559001086 2.581307467856 -1179.93080759520 -2.495217584347 -1179.99650029521 -0.065692700005 -1180.50268049911 -0.506180203903 -1180.51283853433 -0.010158035221 -1180.56476959885 -0.051931064514 -1180.65276946023 -0.087999861388 -1180.67005340707 -0.017283946837 -1180.68181635959 -0.011762952516 -1180.68258842376 -0.000772064178 -1180.68261807568 -0.000029651914 -1180.68257096768 0.000047107998 -1180.68256856029 0.000002407387 -1180.68255915309 0.000009407205 -1180.68257451249 -0.000015359404 -1180.68257666834 -0.000002155850 -1180.68257673524 -0.000000066894 -1180.68257675549 -0.000000020250 -1180.68257675590 -0.000000000416 -1180.68257675602 -0.000000000121 -1180.68257675597 0.000000000052 -1180.68257676 23 1.175190509739e+03 -7.070789537886e+03 2.556816261184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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= 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= 402652464 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= 740000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 130 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.18D+02 1.10D+01. AX will form 130 AO Fock derivatives at one time. 130 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.13D+03 1.06D+01. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 2.04D+00 9.42D-02. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.50D-03 3.14D-03. 92 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.90D-07 3.71D-05. 21 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.34D-11 8.53D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 9.09D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.37D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.069 22.489 228.356 11.823 -17.636 186.004 607.272 56.852 436.606 4.335 -92.591 404.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8982.600S Fri Dec 1 12:30:05 2017 -18.84638 -18.81760 -18.81613 -18.81181 -18.81177 -14.22875 -14.22394 -10.03546 -10.00407 -9.99662 -9.99159 -9.97088 -9.96764 -9.96019 -9.94069 -9.93675 -9.93328 -9.93041 -9.92883 -9.91479 -9.90247 -9.89830 -9.89595 -9.89355 -9.89335 -1.12672 -1.12155 -1.03261 -0.97074 -0.96638 -0.85284 -0.81028 -0.78192 -0.76249 -0.75529 -0.71669 -0.70996 -0.67753 -0.67333 -0.66865 -0.65528 -0.61034 -0.58766 -0.57803 -0.55207 -0.54703 -0.54177 -0.52328 -0.50642 -0.50251 -0.49968 -0.48608 -0.48228 -0.47411 -0.46463 -0.45414 -0.45177 -0.44462 -0.44244 -0.43061 -0.42149 -0.41161 -0.40407 -0.39846 -0.39481 -0.38888 -0.38739 -0.37457 -0.35927 -0.35224 -0.34394 -0.34254 -0.33730 -0.32808 -0.32382 -0.30415 -0.29924 -0.29375 -0.28250 -0.27873 -0.27834 -0.27202 -0.27040 -0.26882 -0.26680 -0.25591 -0.25133 -0.25024 -0.24553 -0.23814 -0.15134 -0.14923 -0.08697 -0.06484 -0.06412 -0.05879 0.01096 0.03817 0.05258 0.06391 0.06701 0.07896 0.08436 0.08785 0.09218 0.09989 0.10400 0.11230 0.11536 0.11801 0.11974 0.12405 0.12790 0.13204 0.13848 0.14062 0.14616 0.15626 0.16134 0.17258 0.17610 0.18253 0.18430 0.18599 0.18994 0.19527 0.19722 0.19961 0.20349 0.21339 0.21400 0.21854 0.22037 0.22500 0.23352 0.24537 0.25028 0.26123 0.26448 0.26732 0.27151 0.27493 0.28394 0.28536 0.29495 0.29856 0.30202 0.30770 0.31053 0.31896 0.32739 0.33344 0.33640 0.33831 0.34353 0.34854 0.35256 0.35355 0.35980 0.36294 0.36655 0.37410 0.37749 0.38542 0.39425 0.40073 0.40573 0.41341 0.41616 0.42618 0.43042 0.43526 0.44191 0.44832 0.47079 0.47207 0.47588 0.48003 0.48880 0.49714 0.50074 0.50675 0.51558 0.52112 0.53159 0.54276 0.54548 0.55457 0.56279 0.56956 0.57951 0.58563 0.59531 0.60158 0.61143 0.62325 0.63294 0.64341 0.65169 0.66524 0.66978 0.67653 0.68177 0.69014 0.70134 0.70882 0.72538 0.73011 0.76132 0.78429 0.78586 0.79226 0.80830 0.82186 0.83724 0.86133 0.88229 0.89706 0.90731 0.91057 0.92598 0.93681 0.93939 0.95074 0.95922 0.96906 0.98220 1.00259 1.01080 1.03305 1.04404 1.06931 1.07929 1.09886 1.10854 1.11270 1.12499 1.15144 1.16084 1.17301 1.18810 1.20460 1.21137 1.22445 1.22586 1.23292 1.26881 1.29402 1.30638 1.33582 1.37252 1.38870 1.41927 1.43731 1.47238 1.51542 1.54242 1.56780 1.69827 1.74605 1.79634 22.20971 22.31010 22.49561 22.50088 22.52381 22.54086 22.56360 22.59735 22.60883 22.62497 22.64445 22.65872 22.66907 22.67308 22.68057 22.71400 22.72756 22.76227 31.30832 31.33977 41.43582 41.43920 41.51925 41.54630 41.54854 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 O O O O O N N 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 -0.257515 -0.183637 -0.172630 -0.203825 -0.198437 0.010680 0.020562 -0.198358 -0.440002 -0.435771 -0.405417 -0.400418 -0.387157 0.421071 0.052220 -0.390016 -0.346010 -0.254044 -0.227334 0.251399 0.281305 -0.273669 -0.480956 -0.384388 0.426853 0.260483 0.221047 0.181520 0.199704 0.205766 0.208410 0.202885 0.203212 0.202205 0.188050 0.205028 0.241730 0.266287 0.232680 0.239247 0.293426 0.329288 0.294529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N C C C C C C C C C C C C C C C C C C -0.257515 -0.183637 -0.172630 -0.203825 -0.198437 0.010680 0.020562 0.062124 -0.037435 -0.030301 0.005878 0.004999 0.005921 0.421071 0.052220 -0.148286 -0.079723 -0.021364 0.011913 0.251399 0.281305 0.019757 -0.151668 -0.089859 0.426853 0.00000 2.38234010e+00 1.48101069e+00 -9.49355521e-01 3.01069086e+02 2.24894672e+01 2.28356064e+02 1.18230613e+01 -1.76355259e+01 1.86003959e+02 -0.0064 -0.0006 0.0004 4.5809 7.4818 8.0526 11.0270 21.9497 37.5593 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 7.4911 21.6490 36.4523 45.8592 55.6158 56.9842 77.8577 88.9775 99.6075 141.6040 148.7434 170.5148 191.6818 206.7483 224.8261 253.0485 282.0745 307.8793 312.6953 336.6836 355.0326 365.0583 407.1513 425.1298 428.5408 473.1966 481.1790 494.9504 496.6951 514.2105 541.4842 557.3514 613.9248 614.6855 633.8012 648.0244 676.9439 710.5583 727.0237 743.5370 747.3281 756.7663 766.4281 777.1952 784.6736 817.7876 839.7924 847.7730 859.1283 868.9745 886.7261 894.1783 898.8833 920.7449 949.7912 952.7235 988.8286 990.1101 993.5400 1037.1692 1049.5328 1053.4182 1055.1218 1068.5527 1074.5671 1112.8307 1113.1145 1134.3042 1144.0871 1155.1539 1170.6762 1181.5424 1204.6566 1208.3823 1220.1679 1235.2028 1244.2284 1255.9025 1260.0134 1260.8601 1278.7125 1306.8256 1312.5794 1333.6518 1335.6123 1342.7649 1347.5878 1356.2554 1359.2452 1373.7427 1388.8298 1401.1315 1430.9660 1436.4389 1458.1789 1460.2415 1462.7035 1465.7043 1468.9595 1471.9503 1477.0556 1581.0468 1585.6617 1605.7823 1612.8920 2961.4079 2964.9540 2966.7090 2970.4316 2973.6719 2997.8383 3021.8166 3030.2851 3033.3151 3036.9937 3047.2326 3134.0941 3145.1938 3155.5563 3169.8844 3171.9291 3187.5633 3189.2303 6.3412 6.3193 3.1246 8.0973 9.0352 10.5929 5.2962 4.2284 4.1917 10.1077 6.2272 6.3254 4.0452 4.1662 1.8295 4.7386 6.8505 5.6580 5.5553 2.1332 7.6586 6.0668 3.4827 3.9604 3.1773 2.9438 2.5547 3.8992 3.1787 5.6808 3.8883 5.6276 7.2222 4.6247 6.1725 7.6387 7.9507 6.7199 5.5048 4.6064 3.3200 6.1679 2.4175 1.8213 1.4592 4.3795 4.4381 1.4419 1.6403 1.4261 4.6353 1.9094 2.1469 1.9374 1.4652 1.4016 1.3385 2.4210 1.3356 2.1309 1.8179 2.1825 1.5758 1.6201 1.6482 3.9481 2.5549 2.5613 1.3131 1.8140 1.1415 1.4535 2.5614 5.0467 7.4303 1.4792 2.9374 1.7740 1.2683 1.3332 1.5812 1.2871 1.3506 1.3052 1.3672 1.5006 1.4669 1.7742 6.5285 11.6093 3.2061 9.0898 6.1414 2.2227 1.0938 1.1312 1.0909 2.3509 1.1765 1.8893 1.2343 6.5065 8.3272 7.2892 7.1112 1.0597 1.0638 1.0626 1.0637 1.0624 1.0834 1.0979 1.0959 1.1000 1.1015 1.1031 1.0855 1.0893 1.0949 1.0892 1.1006 1.0936 1.0956 0.0002 0.0017 0.0024 0.0100 0.0165 0.0203 0.0189 0.0197 0.0245 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