Gaussian 09 GINC-KIMIK2025 CBGUSER 000288760 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,17,18,15,16,6,7,10,11,8,14,9,12,5,4,13,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OO1NC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s1s6;s1s7;s9;s2s5s12;s4;s9;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-642.inp" -scrdir="/scratch/" chk=000288760.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 000288760 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 11 13 4 6 7 5 14 8 13 10 24 25 11 26 27 9 28 29 12 15 30 31 32 33 13 16 17 18 19 34 20 35 21 36 22 37 20 38 39 23 40 23 41 42 1.4388 1.4423 1.2167 1.389 1.4927 1.4885 1.367 1.5014 1.5219 1.4755 1.5375 1.1154 1.1111 1.537 1.1147 1.1172 1.5057 1.1068 1.1076 1.4152 1.389 1.104 1.1049 1.1059 1.104 1.4954 1.3875 1.4026 1.4013 1.4052 1.0856 1.4047 1.0901 1.397 1.0902 1.3981 1.0899 1.3978 1.09 1.0878 1.3994 1.0893 1.3984 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 6 3 3 5 4 4 8 3 3 3 10 10 24 3 3 3 11 11 26 5 5 5 9 9 28 8 8 12 1 1 1 6 6 30 1 1 1 7 7 32 9 9 13 2 2 5 4 4 17 9 9 19 12 12 20 14 14 21 14 14 22 15 15 20 16 16 19 17 17 23 18 18 23 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 11 6 7 7 5 14 14 8 13 13 10 24 25 24 25 25 11 26 27 26 27 27 9 28 29 28 29 29 12 15 15 6 30 31 30 31 31 7 32 33 32 33 33 13 16 16 5 12 12 17 18 18 19 34 34 20 35 35 21 36 36 22 37 37 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 112.3088 119.8289 122.3542 112.7948 127.945 114.0159 117.84 121.3218 130.0555 108.5464 109.0051 109.6794 111.2471 109.6905 109.9657 107.2312 109.5561 109.8543 111.0077 109.155 111.1382 106.0595 104.7003 111.1267 111.6376 111.604 111.2051 106.6664 110.3197 129.0926 120.5874 110.1536 109.4005 102.6084 112.0327 111.9576 110.2721 111.7578 102.2298 108.7691 111.468 111.9933 110.1814 109.3471 121.2089 129.4437 128.1982 124.7594 106.9993 119.7106 119.9768 120.304 118.1421 121.2985 120.5594 118.2541 120.5179 121.228 119.6781 119.9501 120.3707 119.6768 119.9183 120.4049 121.2632 119.1806 119.5562 120.544 119.5807 119.8753 120.1408 119.8768 119.9822 120.1433 119.8415 120.0152 120.0566 119.9472 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 14 14 3 3 5 5 4 4 4 13 13 13 4 4 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 28 28 29 29 8 8 15 15 8 8 12 12 9 9 16 16 9 9 13 13 4 4 18 18 4 4 17 17 9 9 34 34 12 12 35 35 14 14 36 36 14 14 37 37 15 15 38 38 17 17 40 40 18 18 41 41 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 19 19 19 19 21 21 21 21 22 22 22 22 10 10 10 11 11 11 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 14 14 14 14 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 6 30 31 7 32 33 5 14 5 14 10 24 25 10 24 25 11 26 27 11 26 27 8 13 8 13 17 18 17 18 9 28 29 9 28 29 2 12 2 12 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 12 15 12 15 12 15 13 16 13 16 19 34 19 34 2 5 2 5 20 35 20 35 21 36 21 36 22 37 22 37 20 38 20 38 19 39 19 39 23 40 23 40 23 41 23 41 16 39 16 39 22 42 22 42 21 42 21 42 59.9228 -63.6437 179.2794 -58.0348 -177.3566 66.1248 -148.4358 36.8559 4.6778 -170.0305 -148.9801 90.9105 -27.5536 55.5003 -64.6091 176.9268 152.0377 32.1379 -84.8451 -53.1475 -173.0473 69.9698 -161.4171 22.1416 13.116 -163.3253 -108.4954 72.5651 76.2225 -102.717 179.9647 59.3373 -59.6132 -2.9078 -123.5351 117.5144 1.9927 179.6673 -174.8011 2.8735 -57.395 64.6262 -170.8904 62.7075 -175.2712 -50.7878 -179.5982 -57.5769 66.9065 53.0878 166.7938 -69.2442 173.4146 -72.8793 51.0827 -69.9523 43.7538 167.7158 1.8757 -178.3067 122.1856 -57.9968 -118.8338 60.9838 -0.1511 179.6502 -179.9867 -0.1854 -179.7635 0.2236 0.0378 -179.9751 176.0635 -1.7121 -3.7164 178.508 0.22 -179.733 179.9772 0.0241 -179.1366 0.4772 -0.2006 179.4131 178.9731 -0.9652 0.04 -179.8983 0.0668 -179.9717 -179.9205 0.041 -0.1144 179.9425 179.8383 -0.1048 0.1886 -179.9817 -179.4235 0.4062 0.1331 -179.8198 -179.9289 0.1183 -0.0287 179.9142 -179.9901 -0.0472 -0.0166 179.8641 -179.8462 0.0346 -0.1452 179.9741 179.8075 -0.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13656 LenP2D= 43378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.00575 0.00654 0.00753 0.00914 0.01263 0.01306 0.01457 0.01555 0.01723 0.01779 0.01942 0.02052 0.02060 0.02071 0.02078 0.02081 0.02101 0.02102 0.02108 0.02109 0.02114 0.02123 0.02137 0.02155 0.02166 0.02534 0.03160 0.03297 0.04207 0.04667 0.04845 0.04990 0.05084 0.05440 0.05758 0.06145 0.06278 0.07001 0.08682 0.08911 0.08914 0.09104 0.09229 0.09653 0.10906 0.11665 0.11757 0.13304 0.15572 0.15979 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16638 0.16792 0.21907 0.21993 0.22002 0.22139 0.22609 0.23080 0.23696 0.23870 0.24444 0.24500 0.24792 0.25070 0.25185 0.27510 0.28727 0.28856 0.30527 0.30720 0.31427 0.31731 0.32021 0.32129 0.32317 0.32599 0.32714 0.32842 0.32972 0.33027 0.33129 0.33239 0.33392 0.33558 0.33977 0.34791 0.34803 0.34818 0.34830 0.34894 0.34911 0.34945 0.35095 0.35335 0.37488 0.38411 0.39076 0.41611 0.41678 0.41820 0.44024 0.44879 0.45319 0.45485 0.45829 0.46477 0.46581 0.46785 0.48429 0.50248 0.64808 0.81660 RFO step: Lambda=-3.89978009D-07. 1 2 3 0.00143651 0.00000115 0.00000000 0.00000081 0.00000037 0.00000037 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 2.77708 2.78233 2.41976 2.63052 2.80778 2.79606 2.64697 2.83755 2.89893 2.80058 2.90846 2.09719 2.08217 2.91383 2.08542 2.08862 2.87392 2.09411 2.09207 2.67784 2.66147 2.10284 2.08318 2.08322 2.10347 2.82655 2.66667 2.68345 2.68558 2.67763 2.07202 2.66902 2.06954 2.66745 2.07115 2.66790 2.07172 2.68456 2.07160 2.07074 2.67392 2.07027 2.67384 2.07057 2.07050 1.91020 2.13746 2.15152 1.97546 2.15478 2.02108 2.10604 2.16553 2.20775 1.90858 1.93681 1.88977 1.91618 1.90275 1.92708 1.89020 1.91109 1.89561 1.92731 1.91148 1.95114 1.86597 1.80995 1.95108 1.97481 1.95088 1.92990 1.84992 1.92592 2.26099 2.09613 1.93804 1.91656 1.84447 1.92070 1.93304 1.90960 1.95930 1.84222 1.90825 1.92196 1.92110 1.90915 1.92223 2.12208 2.23886 2.24614 2.17821 1.85594 2.10197 2.10772 2.07349 2.07169 2.11312 2.09838 2.06528 2.09080 2.12710 2.10550 2.07689 2.10051 2.10525 2.07792 2.09979 2.11097 2.08791 2.08431 2.10017 2.09679 2.08623 2.09663 2.09168 2.09487 2.09620 2.09247 2.09451 2.08922 2.09715 2.09682 1.01931 -1.10889 3.11643 -1.03674 -3.13081 1.10045 -2.51817 0.67763 0.40238 -2.68500 -2.41692 1.77864 -0.28174 0.92543 -1.16220 3.06060 2.42807 0.34147 -1.69942 -0.91613 -3.00273 1.23957 -2.71845 0.48434 0.36639 -2.71400 -2.26756 0.87873 0.92661 -2.21028 3.13124 1.02675 -1.06026 -0.06249 -2.16698 2.02919 0.07949 3.14139 -3.00838 0.05352 -0.96703 1.15875 -3.01071 1.11282 -3.04458 -0.93086 -3.09586 -0.97008 1.14364 0.97572 3.02278 -1.15417 3.05254 -1.18358 0.92265 -1.16586 0.88120 2.98743 0.04906 -3.11030 2.15367 -1.00568 -2.07296 1.05087 -0.01814 3.11844 3.13928 -0.00732 -3.12312 0.01683 -0.00077 3.13917 3.04360 -0.02225 -0.09255 3.12479 0.01089 -3.13117 -3.13670 0.00443 -3.13292 0.03438 0.00406 -3.11182 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-0.00027 -0.00034 -0.00032 0.00003 0.00022 -0.00053 -0.00034 -0.00014 -0.00007 0.00041 0.00049 -0.00004 -0.00004 0.00012 0.00012 -0.00004 -0.00005 -0.00006 -0.00007 0.00029 0.00038 0.00009 0.00018 -0.00006 0.00008 -0.00014 0.00000 0.00021 0.00021 0.00021 0.00022 0.00007 -0.00007 -0.00001 -0.00016 -0.00019 -0.00004 -0.00033 -0.00018 2.77714 2.78236 2.41991 2.63073 2.80803 2.79602 2.64702 2.83772 2.89911 2.80041 2.90834 2.09707 2.08213 2.91382 2.08554 2.08867 2.87408 2.09421 2.09200 2.67785 2.66157 2.10289 2.08320 2.08324 2.10353 2.82660 2.66681 2.68352 2.68563 2.67769 2.07204 2.66905 2.06955 2.66752 2.07117 2.66798 2.07174 2.68464 2.07161 2.07077 2.67401 2.07029 2.67388 2.07060 2.07051 1.91006 2.13768 2.15131 1.97537 2.15456 2.02132 2.10602 2.16568 2.20770 1.90848 1.93696 1.88971 1.91611 1.90289 1.92687 1.89027 1.91128 1.89525 1.92717 1.91151 1.95132 1.86604 1.80996 1.95103 1.97480 1.95072 1.93015 1.84989 1.92590 2.26110 2.09605 1.93805 1.91657 1.84448 1.92063 1.93304 1.90963 1.95922 1.84230 1.90824 1.92195 1.92113 1.90912 1.92217 2.12216 2.23884 2.24591 2.17840 1.85610 2.10192 2.10780 2.07345 2.07173 2.11308 2.09837 2.06526 2.09074 2.12718 2.10552 2.07684 2.10054 2.10527 2.07789 2.09979 2.11099 2.08794 2.08425 2.10014 2.09686 2.08618 2.09662 2.09167 2.09489 2.09621 2.09244 2.09453 2.08920 2.09718 2.09681 1.01952 -1.10861 3.11666 -1.03696 -3.13103 1.10021 -2.51648 0.67936 0.40357 -2.68377 -2.41780 1.77754 -0.28285 0.92502 -1.16283 3.05997 2.42883 0.34228 -1.69840 -0.91580 -3.00235 1.24016 -2.71799 0.48493 0.36682 -2.71344 -2.26736 0.87950 0.92686 -2.20947 3.13133 1.02706 -1.05988 -0.06251 -2.16678 2.02947 0.07784 3.14146 -3.00993 0.05369 -0.96699 1.15877 -3.01070 1.11296 -3.04446 -0.93075 -3.09568 -0.96992 1.14379 0.97582 3.02293 -1.15404 3.05235 -1.18373 0.92249 -1.16584 0.88127 2.98749 0.04890 -3.11071 2.15338 -1.00623 -2.07324 1.05033 -0.01787 3.11867 3.13979 -0.00686 -3.12312 0.01666 -0.00106 3.13872 3.04494 -0.02253 -0.09117 3.12455 0.01060 -3.13143 -3.13704 0.00411 -3.13289 0.03460 0.00353 -3.11216 3.12343 0.00497 -0.01298 -3.13144 0.00498 -3.13892 -3.13481 0.00447 -0.00656 3.13673 3.13548 -0.00441 0.00667 -3.13017 3.12201 -0.01483 0.01224 -3.12629 3.13040 -0.00813 -0.00113 3.13877 -3.14042 -0.00052 -0.00752 3.13631 3.12931 -0.01004 -0.00188 3.13747 3.13665 -0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000029 0.005852 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.458901e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 11 13 4 6 7 5 14 8 13 10 24 25 11 26 27 9 28 29 12 15 30 31 32 33 13 16 17 18 19 34 20 35 21 36 22 37 20 38 39 23 40 23 41 42 1.4696 1.4723 1.2805 1.392 1.4858 1.4796 1.4007 1.5016 1.534 1.482 1.5391 1.1098 1.1018 1.5419 1.1036 1.1053 1.5208 1.1082 1.1071 1.4171 1.4084 1.1128 1.1024 1.1024 1.1131 1.4957 1.4111 1.42 1.4212 1.4169 1.0965 1.4124 1.0952 1.4116 1.096 1.4118 1.0963 1.4206 1.0962 1.0958 1.415 1.0955 1.4149 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 4 4 6 3 3 5 4 4 8 3 3 3 10 10 24 3 3 3 11 11 26 5 5 5 9 9 28 8 8 12 1 1 1 6 6 30 1 1 1 7 7 32 9 9 13 2 2 5 4 4 17 9 9 19 12 12 20 14 14 21 14 14 22 15 15 20 16 16 19 17 17 23 18 18 23 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 11 6 7 7 5 14 14 8 13 13 10 24 25 24 25 25 11 26 27 26 27 27 9 28 29 28 29 29 12 15 15 6 30 31 30 31 31 7 32 33 32 33 33 13 16 16 5 12 12 17 18 18 19 34 34 20 35 35 21 36 36 22 37 37 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 109.4464 122.4675 123.2727 113.1858 123.4597 115.7993 120.6674 124.0757 126.495 109.3535 110.9713 108.2756 109.789 109.0197 110.4136 108.3005 109.4971 108.6104 110.4268 109.5197 111.7923 106.9123 103.7024 111.7886 113.1485 111.7775 110.5754 105.9927 110.3474 129.5454 120.0997 111.0416 109.8107 105.6801 110.0477 110.7551 109.412 112.2596 105.5513 109.3345 110.12 110.0709 109.386 110.1357 121.5864 128.2771 128.6942 124.8024 106.3373 120.434 120.7633 118.8022 118.6991 121.0727 120.2281 118.3317 119.7943 121.874 120.6362 118.997 120.3504 120.6217 119.0558 120.3092 120.9494 119.6284 119.422 120.3308 120.1372 119.5319 120.1278 119.8443 120.0274 120.1036 119.8898 120.0064 119.7033 120.1579 120.1387 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 14 14 3 3 5 5 4 4 4 13 13 13 4 4 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 28 28 29 29 8 8 15 15 8 8 12 12 9 9 16 16 9 9 13 13 4 4 18 18 4 4 17 17 9 9 34 34 12 12 35 35 14 14 36 36 14 14 37 37 15 15 38 38 17 17 40 40 18 18 41 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 19 19 19 19 21 21 21 21 22 22 22 10 10 10 11 11 11 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 14 14 14 14 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 6 30 31 7 32 33 5 14 5 14 10 24 25 10 24 25 11 26 27 11 26 27 8 13 8 13 17 18 17 18 9 28 29 9 28 29 2 12 2 12 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 12 15 12 15 12 15 13 16 13 16 19 34 19 34 2 5 2 5 20 35 20 35 21 36 21 36 22 37 22 37 20 38 20 38 19 39 19 39 23 40 23 40 23 41 23 41 16 39 16 39 22 42 22 42 21 42 21 58.4019 -63.5347 178.558 -59.401 -179.3823 63.051 -144.2808 38.8253 23.0548 -153.8391 -138.4791 101.9084 -16.1426 53.0231 -66.5894 175.3596 139.1183 19.5646 -97.3695 -52.4903 -172.044 71.0219 -155.756 27.7507 20.9927 -155.5007 -129.9216 50.3478 53.091 -126.6396 179.4068 58.8286 -60.7486 -3.5805 -124.1587 116.2641 4.5542 179.9881 -172.3677 3.0662 -55.4067 66.3916 -172.5012 63.7599 -174.4418 -53.3346 -177.3796 -55.5813 65.5259 55.9047 173.1927 -66.1293 174.8978 -67.8142 52.8638 -66.799 50.489 171.167 2.8106 -178.207 123.3964 -57.6212 -118.7719 60.2105 -1.0393 178.6733 179.8677 -0.4197 -178.9414 0.9643 -0.0442 179.8614 174.3855 -1.2748 -5.3026 179.0371 0.6241 -179.4027 -179.7197 0.2536 -179.5031 1.9699 0.2328 -178.2942 178.9673 0.2888 -0.7676 -179.4461 0.2878 -179.8443 -179.6186 0.2492 -0.3737 179.7243 179.6537 -0.2483 0.3654 -179.3672 178.8724 -0.8602 0.7048 -179.1279 179.3667 -0.466 -0.0768 179.8258 -179.9449 -0.0423 -0.4349 179.7018 179.2973 -0.566 -0.097 179.7663 179.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:23,21,22,19,20,17,18,15,16,6,7,10,11,8,14,9,12,5,4,13,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OO1NC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s1s6;s1s7;s9;s2s5s12;s4;s9;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.999445 0.000000 2.847609 3.232604 0.000000 4.235307 3.109053 1.388998 0.000000 5.214245 2.424340 2.476539 1.367028 0.000000 2.441002 4.404634 1.492686 2.494000 3.748482 0.000000 2.466922 2.650230 1.488526 2.521496 3.032979 2.483040 0.000000 6.626332 3.619156 3.829308 2.519523 1.521900 5.001326 4.505902 0.000000 7.512105 3.536852 4.858780 3.704402 2.397124 6.138119 5.166620 1.505669 0.000000 1.438830 5.344891 2.467133 3.711175 4.934021 1.537494 2.888226 6.205896 7.316442 0.000000 1.442256 4.067963 2.471744 3.744135 4.449240 2.874666 1.536954 5.850570 6.570936 2.392862 0.000000 6.969757 2.406441 4.590219 3.732267 2.388147 5.912936 4.523364 2.397842 1.415182 7.023208 5.953860 0.000000 5.507903 1.216661 3.199458 2.577160 1.475463 4.504567 3.084863 2.433442 2.375090 5.587620 4.567935 1.495375 0.000000 5.000650 4.549594 2.425120 1.501444 2.457675 2.870070 3.831497 2.875197 4.333469 4.073022 4.795867 4.768544 3.875228 0.000000 8.882656 4.789911 6.222707 5.027474 3.763227 7.488577 6.530842 2.614142 1.388965 8.668576 7.907081 2.435653 3.693925 5.471576 0.000000 7.939807 3.072133 5.793325 5.063564 3.748096 7.108925 5.485052 3.716562 2.441905 8.160761 6.851335 1.387530 2.607261 6.149985 2.840939 0.000000 5.872901 5.167707 3.420917 2.511810 3.206433 3.495498 4.816764 3.378451 4.745849 4.859655 5.860344 5.261815 4.499349 1.402621 5.762030 6.594701 0.000000 5.319328 5.562039 3.133084 2.514084 3.412692 3.502723 4.470643 3.579637 5.059211 4.286671 5.114346 5.644991 4.850813 1.401334 6.066894 7.023381 2.432008 0.000000 9.660574 5.141165 7.152952 6.077157 4.734182 8.464274 7.223865 3.847573 2.396851 9.613550 8.598639 2.771931 4.250033 6.709350 1.405185 2.433654 7.001193 7.368068 0.000000 9.252580 4.453406 6.978298 6.097015 4.733662 8.306540 6.787388 4.275668 2.785895 9.397137 8.145392 2.396574 3.838914 6.997303 2.442784 1.404661 7.358431 7.779556 1.397828 0.000000 6.869456 6.552652 4.627280 3.794144 4.484253 4.491709 6.081212 4.370028 5.752243 5.688011 6.984004 6.462702 5.828748 2.420566 6.584051 7.789855 1.396957 2.801394 7.894378 8.421459 0.000000 6.407008 6.867460 4.421228 3.796443 4.633411 4.499864 5.813538 4.525589 6.011178 5.211660 6.375347 6.776603 6.103276 2.420409 6.849659 8.154013 2.801284 1.398083 8.218665 8.789344 2.423694 0.000000 7.104871 7.291678 5.033869 4.295476 5.070014 4.918850 6.502848 4.861322 6.316249 5.842487 7.206857 7.133436 6.517652 2.794138 7.085782 8.495989 2.423460 2.423581 8.460836 9.081525 1.399432 1.398411 0.000000 2.725809 4.312101 2.143278 3.024041 4.088098 1.115416 2.779977 5.405159 6.406376 2.182591 3.292947 6.032774 4.601651 3.526880 7.765274 7.132317 3.827992 4.408054 8.646152 8.378358 4.879830 5.347901 5.548676 0.000000 3.399559 5.115780 2.159804 2.645834 3.981273 1.111109 3.450314 4.983394 6.278880 2.182910 3.881591 6.287885 4.997634 2.394154 7.560393 7.568614 2.798720 2.929775 8.656162 8.664539 3.567718 3.673761 3.945073 1.792478 0.000000 3.412663 2.246907 2.141371 2.684597 2.741832 3.440577 1.114743 4.087900 4.536292 3.860928 2.174681 3.835548 2.558958 4.091846 5.839936 4.721874 5.177925 4.646639 6.447413 5.984862 6.456345 6.041241 6.821761 3.810645 4.282683 0.000000 2.836558 2.265205 2.157816 3.028846 3.350334 2.843595 1.117196 4.866322 5.351633 3.405854 2.201994 4.507604 3.051044 4.382269 6.713876 5.321262 5.121129 5.253334 7.277605 6.691919 6.450088 6.556882 7.070525 2.683536 3.852743 1.783204 0.000000 6.793495 4.363076 4.084388 2.850379 2.180733 5.266851 4.815437 1.106849 2.172409 6.306304 5.979948 3.171350 3.214224 2.940992 2.970533 4.419410 3.680317 3.186278 4.268334 4.851048 4.463400 4.065405 4.627947 5.864182 5.175097 4.332811 5.387653 0.000000 7.090509 4.295038 4.243478 2.860434 2.187728 5.167624 5.142532 1.107622 2.168021 6.500790 6.500267 3.146191 3.178935 2.763538 2.981423 4.393339 2.798341 3.583533 4.268788 4.836382 3.636374 4.266619 4.290528 5.491755 4.950992 4.912415 5.418053 1.776275 0.000000 2.084330 5.823349 2.782795 3.872821 5.107417 2.203706 3.307132 6.232970 7.414400 1.104033 2.677278 7.261273 5.909180 4.047381 8.714336 8.445553 5.007492 3.894097 9.724083 9.611498 5.697941 4.755767 5.590077 3.116034 2.534898 4.072905 4.080245 6.137357 6.575789 0.000000 1.996299 6.220081 3.440338 4.621434 5.876545 2.203465 3.858457 7.134519 8.272782 1.104945 3.283626 7.975904 6.523103 4.819708 9.627393 9.103668 5.391593 5.036607 10.581974 10.356165 6.079891 5.771726 6.252563 2.490955 2.594305 4.888315 4.184891 7.273096 7.325294 1.812492 0.000000 1.994714 4.292266 3.433780 4.653924 5.177137 3.820999 2.197589 6.604274 7.140415 3.279455 1.105908 6.344434 5.008386 5.816942 8.451973 7.058853 6.840987 6.193382 8.994735 8.387443 8.013479 7.472331 8.291382 4.021835 4.880852 2.618094 2.468359 6.793188 7.312181 3.642287 3.989761 0.000000 2.079301 4.657752 2.827277 3.950444 4.665489 3.343184 2.202698 5.910550 6.691681 2.689027 1.103983 6.226626 4.952187 4.845011 7.968084 7.167248 6.061290 4.865176 8.719011 8.374715 7.079832 6.092994 7.094457 4.026202 4.170412 2.483354 3.123467 5.834005 6.621415 2.499721 3.639286 1.812241 0.000000 9.454241 5.694291 6.713625 5.431051 4.305560 7.912086 7.198993 2.912368 2.162054 9.101501 8.536495 3.427844 4.536118 5.594396 1.085618 3.926523 5.799943 6.033820 2.168946 3.425166 6.411511 6.620760 6.797415 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0.15557 0.07272 0.12223 1.17439 0.81411 0.75580 0.51485 0.80843 0.88735 0.92519 0.20613 0.06817 0.07484 1.17439 0.81413 0.75561 0.52830 0.80996 0.90269 0.90697 0.19834 0.16637 -0.01612 0.50820 0.26039 0.50788 0.25228 0.50575 0.26375 0.50175 0.23500 0.50941 0.24856 0.50850 0.23745 0.51551 0.28806 0.51453 0.26801 0.51347 0.26087 0.51713 0.29405 0.52091 0.22854 0.51564 0.21112 0.51698 0.22044 0.51746 0.22513 0.51917 0.25291 0.51956 0.24706 0.51857 0.24552 0.51868 0.24681 0.51848 0.24672 -1.8466 4.2464 0.5855 4.6674 -125.7140 -135.6496 -129.4710 -5.9446 2.2084 -3.5301 4.5642 -5.3714 0.8072 -5.9446 2.2084 -3.5301 79.3359 70.9827 0.6921 19.0343 48.4543 10.4344 -22.6968 8.2338 9.5690 0.6597 -6251.1748 -3452.3800 -551.7627 -236.5857 -107.7263 -340.2353 99.0551 -192.0081 144.6070 -1720.5584 -1261.8578 -624.4951 114.8059 -29.0409 -45.4098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,21,22,19,20,17,18,15,16,6,7,10,11,8,14,9,12,5,4,13,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OO1NC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s1s6;s1s7;s9;s2s5s12;s4;s9;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.033075 0.000000 2.897856 3.125454 0.000000 4.268097 3.119308 1.392011 0.000000 5.243802 2.491726 2.459627 1.400716 0.000000 2.480446 4.128515 1.485814 2.523077 3.753483 0.000000 2.503062 2.811716 1.479612 2.527229 3.015374 2.475480 0.000000 6.628605 3.708116 3.849831 2.592905 1.534045 5.106955 4.418007 0.000000 7.466437 3.609414 4.825516 3.759661 2.402382 6.149834 5.047054 1.520812 0.000000 1.469569 5.231904 2.492657 3.704357 4.938584 1.539091 2.902418 6.248685 7.307019 0.000000 1.472343 4.292255 2.467739 3.692068 4.408422 2.865832 1.541935 5.706242 6.426710 2.401695 0.000000 6.918048 2.462353 4.500271 3.747734 2.383417 5.796294 4.443500 2.412384 1.417053 6.952475 5.899226 0.000000 5.505362 1.280483 3.101519 2.574412 1.482004 4.347237 3.092426 2.460988 2.388428 5.514204 4.610280 1.495747 0.000000 4.999541 4.539148 2.451896 1.501568 2.522356 2.973543 3.811047 3.061961 4.501345 4.048976 4.667489 4.851315 3.895953 0.000000 8.829925 4.868362 6.214698 5.113324 3.790749 7.543618 6.395768 2.650259 1.408389 8.684971 7.732452 2.448136 3.720155 5.698657 0.000000 7.868712 3.102853 5.693299 5.089135 3.763812 6.945499 5.411827 3.756943 2.468631 8.066385 6.825869 1.411140 2.616028 6.243916 2.862562 0.000000 6.204881 5.094439 3.609626 2.536008 3.129688 3.926127 4.990131 3.299286 4.654510 5.161238 5.976930 5.140708 4.396625 1.420020 5.702463 6.482576 0.000000 4.927143 5.650620 3.023572 2.541137 3.655091 3.300725 4.267283 4.073611 5.560784 3.870258 4.684196 5.996211 5.045041 1.421150 6.683527 7.397059 2.445542 0.000000 9.590819 5.212704 7.121601 6.157753 4.769263 8.457201 7.096640 3.896221 2.430618 9.598739 8.455752 2.799530 4.281549 6.917877 1.416942 2.457527 6.932603 7.959906 0.000000 9.169086 4.496798 6.905110 6.151121 4.762387 8.201955 6.681383 4.327996 2.823916 9.329936 8.062254 2.424432 3.858986 7.150640 2.469063 1.412384 7.267624 8.270082 1.420609 0.000000 7.149410 6.505504 4.800232 3.834789 4.478679 4.894435 6.223828 4.412831 5.787665 5.948805 7.042706 6.437255 5.787327 2.460039 6.671382 7.771902 1.411552 2.824189 7.964268 8.447474 0.000000 6.078289 6.950433 4.379095 3.838461 4.858593 4.414554 5.662236 5.013514 6.534170 4.877268 5.986798 7.136277 6.293076 2.461054 7.521444 8.546894 2.824620 1.411793 8.867660 9.320016 2.447108 0.000000 7.100303 7.319019 5.115581 4.346918 5.196254 5.104273 6.510030 5.159166 6.636006 5.833409 7.051792 7.330148 6.609177 2.845404 7.519795 8.715882 2.449423 2.449298 8.873440 9.403308 1.414980 1.414937 0.000000 2.758021 3.874779 2.115051 3.108472 4.109252 1.109785 2.767728 5.554697 6.415135 2.171108 3.295783 5.857922 4.376506 3.741378 7.818163 6.868022 4.463207 4.300626 8.600630 8.191023 5.496987 5.372320 5.895883 0.000000 3.432920 4.756989 2.128428 2.628073 3.955495 1.101836 3.419966 5.118798 6.313025 2.183079 3.850949 6.152423 4.788337 2.503726 7.663724 7.384427 3.231374 2.778407 8.683198 8.565109 4.006556 3.658477 4.192318 1.792647 0.000000 3.443103 2.701503 2.109328 2.625071 2.673405 3.410194 1.103556 3.870402 4.345037 3.865242 2.175436 3.797971 2.678124 3.976554 5.615583 4.746204 5.152543 4.459118 6.286353 5.923626 6.410802 5.867346 6.715210 3.777743 4.220587 0.000000 2.847476 2.270937 2.133619 3.106184 3.372752 2.832363 1.105250 4.849410 5.246523 3.398709 2.205561 4.377027 2.997949 4.476342 6.590586 5.146704 5.473813 5.132894 7.119791 6.505621 6.776348 6.506402 7.223662 2.672536 3.826745 1.774558 0.000000 6.716506 4.468382 4.112344 2.936481 2.200751 5.406789 4.622310 1.108158 2.188923 6.348090 5.703963 3.195060 3.250574 3.197820 3.007112 4.472224 3.653264 3.849952 4.321709 4.914222 4.576431 4.728258 5.045618 6.027782 5.414230 3.966529 5.252574 0.000000 7.213587 4.380059 4.342066 2.968658 2.216793 5.392245 5.169418 1.107076 2.172992 6.635064 6.451465 3.152405 3.210064 2.973959 3.002033 4.419662 2.729440 4.054620 4.299391 4.872108 3.683655 4.745189 4.595056 5.826212 5.184660 4.780312 5.575046 1.769080 0.000000 2.122819 5.811723 2.805330 3.794350 5.080318 2.186615 3.322313 6.212715 7.392839 1.112777 2.681246 7.228797 5.878396 3.871222 8.717829 8.426546 5.076915 3.319299 9.732124 9.606881 5.706212 4.224546 5.352552 3.096025 2.500242 4.078914 4.076122 6.128336 6.583094 0.000000 2.061679 6.016838 3.447086 4.608060 5.869175 2.187811 3.882930 7.192504 8.260708 1.102369 3.331248 7.870424 6.403172 4.806116 9.649813 8.956227 5.756427 4.596192 10.554518 10.249424 6.414870 5.405734 6.266293 2.474335 2.569403 4.901200 4.194628 7.345148 7.491351 1.808008 0.000000 2.062370 4.582798 3.422880 4.598174 5.104296 3.851125 2.182261 6.381872 6.904251 3.329585 1.102391 6.237573 5.044642 5.690607 8.154212 6.982201 6.984083 5.749574 8.731582 8.215025 8.096792 7.061252 8.135032 4.088040 4.886214 2.565884 2.491718 6.381987 7.219419 3.664415 4.112306 0.000000 2.119438 4.954038 2.775582 3.775812 4.546391 3.278344 2.189662 5.646187 6.494439 2.670905 1.113111 6.188687 5.010829 4.524576 7.737849 7.209681 5.920094 4.256725 8.570572 8.341981 6.862481 5.493015 6.686777 3.983171 4.067782 2.473511 3.116974 5.433764 6.387984 2.466078 3.659532 1.808009 0.000000 9.416118 5.788178 6.744419 5.540999 4.344546 8.045947 7.059817 2.951898 2.186287 9.162279 8.328872 3.449161 4.574296 5.869935 1.096467 3.958968 5.773391 6.732799 2.185016 3.460902 6.548778 7.401527 7.321887 8.424309 8.053309 6.281269 7.375505 3.044020 3.063050 9.081614 10.130595 8.820978 8.211832 0.000000 7.727754 2.900620 5.836353 5.464846 4.269237 6.990680 5.376826 4.583811 3.454192 8.062455 6.749993 2.174046 2.890554 6.744376 3.957444 1.095154 7.047455 7.907158 3.461613 2.197215 8.393004 9.125205 9.343979 6.766064 7.539023 4.816865 4.907778 5.326888 5.265026 8.543316 8.895037 6.783157 7.278244 5.053884 0.000000 6.572598 4.637252 3.853103 2.732947 2.955530 4.240291 5.129429 3.118660 4.230315 5.644157 6.311116 4.610855 3.967938 2.174077 5.257088 5.859336 1.096007 3.435831 6.376326 6.634461 2.181087 3.920446 3.444636 4.534824 3.668874 5.265395 5.415078 3.774147 2.446529 5.743998 6.222754 7.245209 6.412676 5.431570 6.397921 0.000000 4.264261 5.667231 2.833336 2.741799 3.871139 3.185087 3.808840 4.435895 5.838557 3.375892 3.936098 6.164165 5.151676 2.175982 6.990341 7.526790 3.436470 1.096309 8.212028 8.447051 3.920440 2.181114 3.444621 4.274116 2.969129 3.985841 4.797114 4.079621 4.665066 2.644826 4.209435 4.971841 3.340404 7.099808 7.974783 4.336859 0.000000 10.656077 6.300317 8.182676 7.182592 5.808330 9.523345 8.162875 4.813526 3.425336 10.658597 9.494911 3.895729 5.376772 7.857382 2.178371 3.444918 7.804050 8.858240 1.096241 2.179430 8.743191 9.689906 9.641144 9.685054 9.718058 7.322724 8.203682 5.131161 5.115985 10.755372 11.622640 9.752967 9.566683 2.510914 4.364194 7.253210 9.128662 0.000000 9.980602 5.239694 7.848331 7.171464 5.797348 9.120922 7.520128 5.422865 3.919563 10.228920 8.871418 3.423997 4.779989 8.214643 3.454851 2.179372 8.321812 9.343666 2.180248 1.095786 9.506419 10.408886 10.486392 9.037566 9.530643 6.768988 7.250096 5.995593 5.950011 10.554307 11.130704 8.927791 9.203469 4.356096 2.540912 7.648445 9.497401 2.499247 0.000000 8.107737 7.113880 5.717305 4.709919 5.191663 5.765755 7.137939 4.992143 6.231852 6.893427 8.035641 6.919378 6.395017 3.449938 6.986722 8.180558 2.175275 3.919676 8.235761 8.766611 1.095542 3.440933 2.180328 6.242101 4.848763 7.321535 7.598958 5.260179 4.097265 6.719544 7.287507 9.077665 7.911847 6.806613 8.820767 2.510584 5.015941 8.947183 9.793214 0.000000 6.375951 7.826516 5.084584 4.715510 5.764382 5.038327 6.254576 5.908491 7.422016 5.196321 6.338275 8.041859 7.192238 3.451503 8.373569 9.450708 3.920297 2.176112 9.731338 10.211806 3.440968 1.095700 2.180196 6.054409 4.341497 6.461009 7.170758 5.485313 5.711055 4.368445 5.660508 7.386609 5.706125 8.204291 10.027098 5.016137 2.511102 10.529975 11.301023 4.347920 0.000000 8.033174 8.401154 6.184905 5.442565 6.265956 6.083470 7.578164 6.128994 7.582667 6.719299 8.050565 8.346690 7.679240 3.941063 8.373602 9.721797 3.442529 3.442382 9.743080 10.348106 2.181827 2.181584 1.095660 6.861955 5.124144 7.790159 8.299513 5.969109 5.490718 6.183772 7.058760 9.138744 7.639992 8.079810 10.379031 4.351053 4.350872 10.453003 11.429078 2.513664 2.513029 0.000000 0.3591217 0.1852600 0.1316075 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= 259 259 261 261 261 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13608 LenP2D= 43178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.37D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -977.065389140715 -976.960658411284 0.104730729432 -977.137945806504 -0.177287395220 -977.041633659265 0.096312147239 -977.374640206248 -0.333006546983 -977.391666692609 -0.017026486362 -977.397997832312 -0.006331139703 -977.399499218996 -0.001501386684 -977.399781074890 -0.000281855894 -977.399807797616 -0.000026722726 -977.399810846109 -0.000003048493 -977.399897687758 -0.000086841649 -977.399898189279 -0.000000501521 -977.399898054931 0.000000134347 -977.399898328245 -0.000000273314 -977.399898337596 -0.000000009351 -977.399898339082 -0.000000001486 -977.399898339293 -0.000000000211 -977.399898339311 -0.000000000019 -977.399898339318 -0.000000000006 -977.399898339 20 9.734757240898e+02 -5.962285422928e+03 2.168314627488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.26521404e-01 1.67065966e+00 2.30341301e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009503214 -0.017461193 -0.005610275 -0.004027613 -0.081160545 -0.027033448 0.001982806 -0.005580402 -0.009260838 -0.022362171 0.000432916 0.001872218 0.020689146 0.004421810 0.002596638 -0.006383104 0.005039126 0.000912177 0.004918418 -0.005761716 0.006703071 -0.004341086 0.007429766 -0.000742054 -0.008282806 -0.006013090 -0.001477204 -0.005957038 -0.000592216 -0.010452025 0.004280947 -0.007350363 -0.000241928 -0.014207560 0.012158293 0.001453757 0.015091972 0.063120601 0.019187662 0.006816666 -0.012605163 0.000785062 0.002720798 0.004710135 0.001092518 0.008448069 -0.010888032 -0.001656640 0.004201203 -0.000605570 -0.004691748 -0.001817216 -0.002681186 0.006298172 0.007380256 0.011838315 0.002729274 0.005437300 -0.010903132 -0.001463532 -0.000100694 0.005351431 -0.010180683 -0.005074329 0.004438453 0.008963244 -0.005318790 0.010035785 -0.001616287 -0.000086126 -0.000440112 0.003542082 0.004176065 -0.004579245 0.003146196 -0.008910279 0.000816549 -0.005262277 -0.004943049 0.004481059 0.006869058 0.000261157 0.002232368 0.000012325 0.000644754 0.001674646 0.001219217 -0.000523810 0.006771894 0.002161933 -0.000470853 0.007570531 -0.000366560 0.006469703 0.003809660 0.004101152 0.002709377 0.003098205 0.005525552 -0.000463483 0.007053377 0.001170854 -0.000155712 -0.003665604 -0.000716695 0.001907768 -0.002304228 -0.002492945 0.000130359 -0.002311438 0.002981716 0.003915991 0.002003619 0.000682733 0.005168947 -0.001731229 0.000205861 -0.000178176 0.002049850 -0.003878860 -0.002111313 0.002108637 0.003416295 -0.002133279 0.003987437 -0.000484768 0.081160545 0.011376014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.418576363378 -977.418600720154 -0.000024356776 -977.418598906467 0.000001813687 -977.418601022841 -0.000002116374 -977.418601067162 -0.000000044321 -977.418601084564 -0.000000017403 -977.418601087546 -0.000000002982 -977.418601087842 -0.000000000296 -977.418601087876 -0.000000000034 -977.418601088 9 9.724895593012e+02 -5.932269997142e+03 2.153851105546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767265 -18.719428 -14.040874 -9.960192 -9.958181 -9.951064 -9.946398 -9.940428 -9.931649 -9.925952 -9.923656 -9.923094 -9.922775 -9.922250 -9.921298 -9.911949 -9.907704 -9.905244 -9.904833 -9.903823 -9.901808 -9.900107 -9.899429 -0.942691 -0.909921 -0.876525 -0.794275 -0.788471 -0.741736 -0.714661 -0.711424 -0.690811 -0.678003 -0.672692 -0.643262 -0.607060 -0.601238 -0.592405 -0.563271 -0.553076 -0.538661 -0.521760 -0.505941 -0.486846 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22.670728 22.717806 22.729322 22.764621 22.784831 22.803417 31.534972 41.516301 41.599175 29.118189 29.117346 22.046761 15.955075 15.954725 15.958368 15.958094 15.956960 15.953611 15.956567 15.955983 15.954799 15.955229 15.955678 15.954520 15.953125 15.956222 15.955606 15.954707 15.956059 15.954466 15.953647 15.951479 2.366828 2.561840 1.960536 1.510091 1.509420 1.536805 1.558937 1.527964 1.608860 1.637914 1.674748 1.669569 1.595170 1.604982 1.604772 1.438563 1.534319 1.517825 1.438029 1.415621 1.266479 1.122231 1.290435 1.394956 1.304752 1.191953 1.453991 1.275716 1.357002 1.362126 1.403701 1.063634 1.184905 1.353004 1.328582 1.330019 1.233794 1.538229 1.484205 1.092256 1.443120 1.283247 1.228260 1.532340 1.495148 1.600234 1.481015 1.317613 1.472672 1.727446 1.726433 1.138475 1.381914 1.247793 1.512911 1.946118 2.313736 1.704326 1.682082 1.507825 1.375303 1.411708 1.602088 1.828498 1.952824 1.189937 1.523109 1.280639 1.144541 1.239085 1.352665 1.369460 1.479059 1.243741 1.472855 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2.914128 2.878563 2.832155 2.994185 2.854383 3.031095 3.029588 2.856142 2.888110 2.809899 2.791929 2.645209 2.723533 2.723582 2.630999 2.681968 2.703402 2.772228 2.767930 2.819628 2.715316 2.752822 2.854683 3.002405 2.761245 2.814496 2.729138 2.800191 2.960561 2.934500 2.982592 2.977998 2.906373 4.050222 5.182293 5.218398 57.411418 57.407239 57.406662 57.412067 57.409541 57.407289 57.410759 57.402333 57.403273 57.380492 57.406766 57.389566 57.397114 57.404994 57.398918 57.391957 57.392158 57.380245 57.398909 57.384879 80.070645 105.847209 105.842400 9.724895593012D+02 PT5677.900S 2018-04-14T06:31:37.000+02:00 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.228865 -0.204465 -0.162490 0.187195 0.090784 -0.353535 -0.328136 -0.660081 0.365127 -0.321611 -0.351554 0.170066 -0.135988 0.243293 -0.441582 -0.417473 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1.00404 1.02825 1.02989 1.05333 1.07210 1.08902 1.10056 1.10407 1.11105 1.13008 1.14703 1.15331 1.16161 1.16808 1.17298 1.18975 1.19738 1.20167 1.22710 1.23456 1.24485 1.27358 1.28737 1.31575 1.36732 1.45401 1.48732 1.49611 1.49826 1.51749 1.69978 1.75553 22.27548 22.39874 22.47182 22.50170 22.53830 22.54021 22.54701 22.57834 22.58450 22.60154 22.64092 22.64923 22.65404 22.66784 22.67073 22.71781 22.72932 22.76462 22.78483 22.80342 31.53497 41.51630 41.59917 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 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 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 1.13243 0.85934 0.95082 0.90208 1.11683 1.08605 1.19729 0.30885 0.32659 0.35813 1.13250 0.85919 0.96988 0.86893 1.31738 1.04339 1.01285 0.43200 0.25692 0.35745 1.15919 0.83107 0.81638 0.73356 1.00617 0.98438 1.07558 0.18465 0.08791 0.29606 1.17439 0.81380 0.75823 0.40238 0.92950 0.84016 0.79009 -0.03041 -0.09661 0.19797 1.17429 0.81387 0.73347 0.46891 0.88827 0.87341 0.84630 -0.09756 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0.75222 0.55717 0.84414 0.89556 0.86823 0.13768 0.12149 0.21814 1.17444 0.81414 0.75777 0.52113 0.92867 0.89997 0.76553 0.10635 0.03105 0.22569 1.17442 0.81415 0.75461 0.52705 0.93320 0.89585 0.77398 0.12243 0.02079 0.22026 1.17442 0.81414 0.75535 0.52776 0.84704 0.88860 0.86915 0.07672 0.11738 0.15780 1.17441 0.81413 0.75482 0.53021 0.86220 0.87940 0.86378 0.19587 0.03575 0.12179 1.17443 0.81415 0.75639 0.54233 0.85177 0.89731 0.84919 0.13090 0.15744 0.06291 0.50978 0.24024 0.51143 0.24857 0.51093 0.26059 0.50367 0.21410 0.50819 0.25110 0.50897 0.23682 0.51298 0.29723 0.51491 0.26297 0.51435 0.25665 0.51285 0.30552 0.51620 0.24244 0.51260 0.21498 0.51426 0.21972 0.51481 0.23853 0.51608 0.25945 0.51590 0.25519 0.51544 0.25125 0.51559 0.25277 0.51530 0.25129 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.238399 -0.250517 -0.174957 0.220486 0.088819 -0.373903 -0.345555 -0.660416 0.339946 -0.309504 -0.333674 0.179004 -0.128287 0.272815 -0.422569 -0.407069 -0.410567 -0.382991 -0.224729 -0.236747 -0.228352 -0.232364 -0.236836 0.249986 0.239999 0.228488 0.282231 0.240716 0.254209 0.189787 0.222120 0.229002 0.181626 0.241353 0.272416 0.266024 0.246658 0.224473 0.228919 0.233306 0.231638 0.233414 0.00000 -8.54051910e-01 1.76530409e+00 4.77159757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1708 4.4870 1.2128 5.1299 -122.0701 -135.9953 -132.4544 -5.6968 3.2027 -5.0469 8.1032 -5.8221 -2.2811 -5.6968 3.2027 -5.0469 65.3345 78.3651 19.9906 20.3943 48.6889 11.5734 -16.0312 5.4082 3.7269 -3.5448 -6389.9874 -3374.7168 -608.0552 -183.6394 -35.7210 -255.4344 96.6008 -107.1323 165.4741 -1726.3140 -1322.2398 -616.7726 181.8489 36.5923 17.7583 0 -977.4186011 8.368E-9 4.393E-5 6.0245355,-4.3285703,-1.6959652,-4.2354606,2.3811574,-3.7522199 C01 [X(C20H19N1O2)] -0.8540519 1.7653041 0.4771598 @ -0.000001930 -0.000015652 -0.000023782 -0.000082270 -0.000142092 0.000012892 0.000025126 -0.000067201 0.000026796 0.000069198 0.000026475 0.000022024 -0.000029454 -0.000130158 0.000008177 -0.000069899 -0.000127988 -0.000072974 -0.000121458 -0.000058737 0.000010594 0.000020557 0.000067811 -0.000048771 -0.000040298 -0.000005382 0.000047573 0.000012469 0.000021820 -0.000042227 0.000036376 -0.000005764 0.000006697 -0.000015440 0.000013217 0.000054318 0.000071393 0.000249326 -0.000123053 -0.000042076 0.000029124 -0.000034494 0.000035678 0.000016204 0.000007490 0.000062467 -0.000046553 -0.000006176 0.000054886 -0.000011276 -0.000003216 0.000024883 -0.000010843 0.000033886 0.000013330 0.000033089 0.000017687 0.000016203 -0.000030245 -0.000021638 0.000009972 0.000036077 -0.000028616 -0.000035959 0.000022544 -0.000004593 -0.000033295 0.000023326 0.000002116 -0.000003172 0.000037477 0.000037488 -0.000008399 -0.000022673 0.000020342 0.000026207 0.000050236 0.000020554 0.000016419 0.000013746 -0.000017450 0.000001035 0.000005624 0.000036015 -0.000024401 -0.000011670 0.000012141 0.000000785 0.000021210 0.000008672 -0.000008692 -0.000006382 -0.000008823 0.000004692 -0.000003023 0.000009927 -0.000004470 0.000012459 0.000023285 -0.000003038 0.000014726 -0.000007477 -0.000013247 -0.000007343 0.000005649 0.000014279 -0.000004053 0.000007307 0.000004985 0.000000581 0.000008853 0.000012597 0.000001566 -0.000002502 0.000019407 0.000003162 0.000013137 -0.000004357 -0.000001319 -0.000017616 -0.000005813 0.000004214 0.000012017 -0.000005274 0.000004341 -0.000002228 286.2194999999998 AuxInfo=1/0/N:23,21,22,19,20,17,18,15,16,6,7,10,11,8,14,9,12,5,4,13,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OO1NC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s1s6;s1s7;s9;s2s5s12;s4;s9;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000288760 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,17,18,15,16,6,7,10,11,8,14,9,12,5,4,13,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OO1NC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s1s6;s1s7;s9;s2s5s12;s4;s9;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1410.inp" -scrdir="/scratch/" chk=000288760-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 000288760 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000074 0.049967 0.011425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.149890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.5107216270 268 628 268 81 81 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 42 42 42 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 0 286.2194999999998 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5.554697 6.415135 2.171109 3.295783 5.857922 4.376506 3.741378 7.818163 6.868022 4.463206 4.300626 8.600630 8.191023 5.496987 5.372320 5.895883 0.000000 3.432919 4.756989 2.128427 2.628073 3.955495 1.101835 3.419965 5.118798 6.313025 2.183079 3.850949 6.152422 4.788337 2.503725 7.663724 7.384427 3.231374 2.778407 8.683198 8.565108 4.006557 3.658478 4.192318 1.792647 0.000000 3.443103 2.701503 2.109328 2.625071 2.673406 3.410194 1.103555 3.870403 4.345038 3.865241 2.175436 3.797971 2.678125 3.976554 5.615584 4.746205 5.152542 4.459118 6.286354 5.923627 6.410802 5.867347 6.715210 3.777742 4.220587 0.000000 2.847477 2.270936 2.133619 3.106183 3.372752 2.832364 1.105250 4.849410 5.246522 3.398709 2.205562 4.377026 2.997949 4.476342 6.590586 5.146704 5.473812 5.132894 7.119790 6.505621 6.776348 6.506403 7.223662 2.672536 3.826745 1.774557 0.000000 6.716506 4.468382 4.112345 2.936481 2.200751 5.406789 4.622310 1.108158 2.188924 6.348090 5.703963 3.195060 3.250574 3.197821 3.007113 4.472224 3.653263 3.849953 4.321709 4.914222 4.576432 4.728258 5.045618 6.027782 5.414230 3.966530 5.252574 0.000000 7.213587 4.380058 4.342065 2.968658 2.216792 5.392245 5.169418 1.107076 2.172992 6.635064 6.451465 3.152404 3.210064 2.973959 3.002033 4.419662 2.729439 4.054620 4.299391 4.872108 3.683655 4.745189 4.595056 5.826211 5.184659 4.780312 5.575045 1.769080 0.000000 2.122819 5.811723 2.805330 3.794350 5.080319 2.186615 3.322314 6.212716 7.392840 1.112777 2.681246 7.228796 5.878396 3.871221 8.717830 8.426546 5.076915 3.319299 9.732124 9.606881 5.706212 4.224546 5.352551 3.096026 2.500241 4.078914 4.076123 6.128337 6.583094 0.000000 2.061678 6.016838 3.447085 4.608060 5.869175 2.187810 3.882930 7.192504 8.260708 1.102369 3.331247 7.870423 6.403172 4.806115 9.649813 8.956227 5.756426 4.596192 10.554519 10.249424 6.414870 5.405734 6.266293 2.474335 2.569402 4.901199 4.194629 7.345148 7.491351 1.808007 0.000000 2.062371 4.582798 3.422881 4.598174 5.104297 3.851126 2.182261 6.381872 6.904251 3.329585 1.102392 6.237573 5.044642 5.690607 8.154213 6.982201 6.984082 5.749575 8.731582 8.215025 8.096792 7.061252 8.135032 4.088041 4.886213 2.565883 2.491719 6.381987 7.219418 3.664416 4.112306 0.000000 2.119439 4.954039 2.775582 3.775812 4.546391 3.278344 2.189662 5.646188 6.494440 2.670905 1.113111 6.188687 5.010830 4.524576 7.737849 7.209682 5.920093 4.256725 8.570573 8.341981 6.862481 5.493015 6.686777 3.983172 4.067781 2.473511 3.116975 5.433764 6.387984 2.466078 3.659532 1.808009 0.000000 9.416118 5.788177 6.744420 5.540999 4.344546 8.045947 7.059817 2.951898 2.186287 9.162279 8.328872 3.449161 4.574296 5.869935 1.096467 3.958968 5.773390 6.732799 2.185017 3.460902 6.548778 7.401527 7.321887 8.424309 8.053309 6.281270 7.375505 3.044020 3.063050 9.081614 10.130595 8.820978 8.211832 0.000000 7.727754 2.900619 5.836353 5.464845 4.269237 6.990680 5.376825 4.583811 3.454191 8.062455 6.749992 2.174046 2.890554 6.744376 3.957445 1.095155 7.047454 7.907158 3.461613 2.197216 8.393004 9.125205 9.343979 6.766064 7.539022 4.816865 4.907777 5.326888 5.265025 8.543316 8.895037 6.783157 7.278244 5.053884 0.000000 6.572598 4.637252 3.853103 2.732948 2.955530 4.240291 5.129429 3.118661 4.230315 5.644157 6.311115 4.610855 3.967937 2.174078 5.257088 5.859336 1.096007 3.435832 6.376326 6.634461 2.181087 3.920446 3.444636 4.534823 3.668874 5.265395 5.415077 3.774147 2.446529 5.743998 6.222754 7.245210 6.412677 5.431570 6.397920 0.000000 4.264261 5.667231 2.833335 2.741799 3.871139 3.185087 3.808840 4.435895 5.838557 3.375891 3.936097 6.164164 5.151676 2.175982 6.990341 7.526789 3.436470 1.096309 8.212028 8.447051 3.920441 2.181115 3.444621 4.274116 2.969128 3.985840 4.797113 4.079621 4.665065 2.644826 4.209434 4.971840 3.340403 7.099807 7.974782 4.336860 0.000000 10.656078 6.300317 8.182676 7.182593 5.808330 9.523345 8.162876 4.813526 3.425336 10.658597 9.494911 3.895729 5.376772 7.857383 2.178371 3.444918 7.804049 8.858240 1.096241 2.179430 8.743191 9.689906 9.641145 9.685054 9.718058 7.322725 8.203682 5.131161 5.115985 10.755372 11.622640 9.752967 9.566683 2.510914 4.364194 7.253210 9.128662 0.000000 9.980603 5.239694 7.848332 7.171464 5.797348 9.120923 7.520128 5.422864 3.919563 10.228920 8.871418 3.423998 4.779989 8.214644 3.454851 2.179371 8.321812 9.343667 2.180248 1.095786 9.506419 10.408887 10.486393 9.037566 9.530643 6.768988 7.250096 5.995593 5.950011 10.554308 11.130704 8.927791 9.203469 4.356096 2.540912 7.648445 9.497401 2.499247 0.000000 8.107737 7.113880 5.717305 4.709919 5.191663 5.765755 7.137940 4.992144 6.231852 6.893428 8.035642 6.919378 6.395017 3.449939 6.986722 8.180558 2.175276 3.919676 8.235762 8.766611 1.095541 3.440933 2.180329 6.242101 4.848763 7.321536 7.598958 5.260180 4.097265 6.719544 7.287508 9.077665 7.911847 6.806613 8.820767 2.510585 5.015942 8.947184 9.793215 0.000000 6.375951 7.826516 5.084584 4.715510 5.764381 5.038327 6.254576 5.908491 7.422016 5.196322 6.338275 8.041858 7.192238 3.451503 8.373569 9.450708 3.920297 2.176112 9.731338 10.211806 3.440968 1.095700 2.180196 6.054410 4.341497 6.461009 7.170758 5.485313 5.711054 4.368445 5.660508 7.386609 5.706125 8.204290 10.027098 5.016137 2.511102 10.529975 11.301023 4.347920 0.000000 8.033174 8.401153 6.184905 5.442565 6.265956 6.083469 7.578164 6.128995 7.582668 6.719299 8.050565 8.346689 7.679240 3.941063 8.373603 9.721797 3.442529 3.442381 9.743081 10.348105 2.181827 2.181583 1.095660 6.861954 5.124144 7.790159 8.299513 5.969110 5.490719 6.183771 7.058759 9.138743 7.639992 8.079810 10.379030 4.351054 4.350873 10.453003 11.429078 2.513664 2.513029 0.000000 C20H19NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,21,22,19,20,17,18,15,16,6,7,10,11,8,14,9,12,5,4,13,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:42OO1NC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s1s6;s1s7;s9;s2s5s12;s4;s9;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3591217 0.1852600 0.1316075 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= 15576 NPrTT= 79941 LenC2= 13608 LenP2D= 43178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.37D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 258 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -977.098344469306 -976.657902297028 0.440442172278 -977.172464796683 -0.514562499655 -977.400292945842 -0.227828149159 -977.405641714450 -0.005348768607 -977.417027309895 -0.011385595446 -977.418280502265 -0.001253192370 -977.418414312124 -0.000133809859 -977.418427960837 -0.000013648713 -977.418629660987 -0.000201700149 -977.418622153263 0.000007507724 -977.418630833841 -0.000008680578 -977.418630818358 0.000000015483 -977.418630968876 -0.000000150518 -977.418630978850 -0.000000009974 -977.418630979333 -0.000000000483 -977.418630979425 -0.000000000092 -977.418630979454 -0.000000000029 -977.418630979 18 9.724894497808e+02 -5.932269848320e+03 2.153851045933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419932. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 9.83D+02 2.31D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.14D+02 3.12D+00. 126 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.34D-01 6.74D-02. 126 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.86D-04 8.93D-04. 90 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 4.14D-08 1.75D-05. 9 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 4.12D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.52D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 606 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.054 16.322 248.786 -7.342 -10.931 145.447 621.815 39.357 490.589 -40.445 -50.820 286.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4848.800S 2018-04-14T06:52:07.000+02:00 -18.76725 -18.71943 -14.04088 -9.96019 -9.95818 -9.95106 -9.94639 -9.94043 -9.93165 -9.92595 -9.92366 -9.92310 -9.92278 -9.92225 -9.92131 -9.91195 -9.90771 -9.90525 -9.90483 -9.90383 -9.90180 -9.90011 -9.89943 -0.94269 -0.90992 -0.87653 -0.79429 -0.78847 -0.74174 -0.71466 -0.71143 -0.69081 -0.67800 -0.67269 -0.64326 -0.60706 -0.60124 -0.59240 -0.56327 -0.55308 -0.53866 -0.52176 -0.50595 -0.48685 -0.48347 -0.44813 -0.43816 -0.43184 -0.42821 -0.42180 -0.41972 -0.41318 -0.40442 -0.40150 -0.39515 -0.38747 -0.38390 -0.38163 -0.37252 -0.36391 -0.36008 -0.35009 -0.34111 -0.33150 -0.32932 -0.32516 -0.32134 -0.31601 -0.31298 -0.30896 -0.30368 -0.29257 -0.27086 -0.26214 -0.24327 -0.23685 -0.22217 -0.21723 -0.21089 -0.17739 -0.17622 -0.09033 -0.05655 -0.05484 -0.03354 -0.01410 0.03867 0.04610 0.06983 0.07970 0.08937 0.09397 0.09873 0.10562 0.10650 0.11489 0.11784 0.11833 0.12332 0.12720 0.13088 0.13234 0.13417 0.13810 0.14639 0.14926 0.15495 0.16386 0.16805 0.17183 0.17356 0.18617 0.18818 0.19742 0.19924 0.20338 0.20765 0.21005 0.21626 0.22079 0.22328 0.23230 0.24201 0.24676 0.25837 0.26114 0.27251 0.27636 0.28219 0.28437 0.29045 0.29377 0.29810 0.30888 0.31220 0.31923 0.32038 0.32426 0.32897 0.33596 0.33812 0.34308 0.35096 0.35352 0.35986 0.36101 0.36536 0.36986 0.37189 0.37680 0.38374 0.38674 0.39284 0.39770 0.40378 0.40470 0.40848 0.41201 0.41841 0.42147 0.43221 0.43781 0.44632 0.45072 0.45812 0.46544 0.47388 0.48627 0.49313 0.50550 0.51021 0.51101 0.52202 0.53142 0.55278 0.56465 0.57284 0.57840 0.58423 0.59698 0.60946 0.61114 0.62509 0.63056 0.63619 0.64575 0.65126 0.67446 0.69094 0.69930 0.71980 0.72763 0.73206 0.74610 0.76213 0.80716 0.82461 0.83055 0.87243 0.87603 0.88733 0.89929 0.90658 0.90989 0.91384 0.92355 0.93447 0.94058 0.95962 0.96336 0.96966 0.98672 0.99777 1.00401 1.02827 1.02989 1.05334 1.07210 1.08898 1.10054 1.10408 1.11104 1.13006 1.14701 1.15331 1.16159 1.16805 1.17298 1.18978 1.19731 1.20165 1.22707 1.23455 1.24482 1.27356 1.28735 1.31579 1.36730 1.45400 1.48733 1.49611 1.49826 1.51744 1.69978 1.75550 22.27547 22.39874 22.47182 22.50170 22.53830 22.54020 22.54701 22.57834 22.58451 22.60154 22.64092 22.64924 22.65404 22.66784 22.67072 22.71781 22.72932 22.76461 22.78483 22.80342 31.53496 41.51632 41.59918 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.238427 -0.250470 -0.174813 0.220350 0.088847 -0.373721 -0.345796 -0.660560 0.340174 -0.309576 -0.333478 0.179081 -0.128501 0.272922 -0.422536 -0.407099 -0.410632 -0.383057 -0.224756 -0.236749 -0.228369 -0.232293 -0.236910 0.249926 0.240013 0.228570 0.282218 0.240733 0.254219 0.189782 0.222139 0.228977 0.181589 0.241310 0.272417 0.266031 0.246687 0.224464 0.228910 0.233309 0.231633 0.233443 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 O O N C C C C C C C C C C C C C C C C C C C C -0.238427 -0.250470 -0.174813 0.220350 0.088847 0.116217 0.164992 -0.165608 0.340174 0.102346 0.077087 0.179081 -0.128501 0.272922 -0.181225 -0.134681 -0.144602 -0.136369 -0.000293 -0.007840 0.004940 -0.000661 -0.003467 0.00000 8.07535554e-01 1.69904782e+00 -7.31588441e-01 3.45054201e+02 1.63218250e+01 2.48786392e+02 -7.34236053e+00 -1.09314887e+01 1.45447210e+02 -8.6027 -5.0566 -0.0007 -0.0006 -0.0006 9.2108 37.1357 38.5681 49.9115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1036 38.4538 49.9068 63.3110 67.4819 90.4978 137.6281 151.2318 177.9196 200.7120 225.3871 228.3949 240.3170 270.0400 280.6543 305.5910 335.0797 347.9601 400.3803 409.5400 422.6981 452.2346 463.5322 477.6068 507.1714 527.3234 562.6194 593.9173 610.4378 621.2325 650.7374 664.2108 691.5050 704.9439 708.6466 744.7094 752.7390 788.5446 797.5933 803.8534 828.6523 837.5433 853.8221 862.1679 879.1318 905.9161 935.7027 939.8919 968.2791 979.8582 984.4205 990.2008 994.1419 1001.0712 1010.2821 1015.2561 1018.2741 1027.7800 1049.0313 1077.2625 1079.0180 1088.1565 1098.6429 1138.8049 1149.7691 1164.2309 1167.9904 1173.0563 1174.9155 1184.0104 1191.6227 1194.5114 1210.4942 1249.7978 1259.8059 1271.1437 1279.4827 1290.7530 1311.1648 1330.6379 1340.7888 1353.3479 1370.0360 1375.0591 1398.8505 1416.8019 1431.9273 1439.9890 1445.8990 1448.5706 1451.9586 1454.1783 1457.2269 1464.3010 1479.0819 1535.3450 1572.3239 1584.9818 1602.0897 1607.2456 1617.5188 2936.4221 2941.5635 2972.4348 2975.1882 3011.2039 3015.4914 3077.7242 3082.4027 3085.0100 3085.5369 3118.9752 3124.1545 3129.1525 3132.5134 3140.4822 3146.4782 3150.4242 3161.6758 3166.0713 5.3782 4.2192 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