Gaussian 09 GINC-KIMIK2022 CBGUSER 000264853 EM64L-G09RevD.01 5-Mar-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 282.1861999999998 0 1 AuxInfo=1/0/N:14,21,11,18,22,19,20,16,17,8,9,15,7,6,10,12,13,5,1,3,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:43O1OO1O1NCCCCC3CC3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s8;s1s6s7;s6;s3s5;s2s4s7;s11;s12;s15;s15;s2;s16;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s14;s14;s14;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14951.inp" -scrdir="/scratch/" chk=000264853.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 000264853 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 10 13 18 12 13 6 9 12 10 11 23 8 10 13 24 9 25 26 27 28 14 29 30 15 31 32 33 16 17 19 34 20 35 21 36 37 22 38 22 39 40 41 42 43 1.2042 1.3717 1.4653 1.2184 1.2055 1.483 1.4817 1.4073 1.5404 1.5427 1.1357 1.5348 1.5319 1.5189 1.1263 1.5345 1.1128 1.1079 1.1144 1.1135 1.5237 1.111 1.1061 1.4986 1.0984 1.0983 1.0961 1.4005 1.4001 1.3978 1.0905 1.398 1.0899 1.5137 1.1055 1.1048 1.3991 1.0895 1.399 1.0892 1.0967 1.1009 1.097 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 9 5 5 5 10 10 11 8 8 8 10 10 13 7 7 7 9 9 25 5 5 5 8 8 27 1 1 6 6 6 6 14 14 29 3 3 5 2 2 4 11 11 11 31 31 32 12 12 16 15 15 19 15 15 20 2 2 2 21 21 36 16 16 22 17 17 22 18 18 18 40 40 41 19 19 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 18 9 12 12 10 11 23 11 23 23 10 13 24 13 24 24 9 25 26 25 26 26 8 27 28 27 28 28 6 7 7 14 29 30 29 30 30 5 15 15 4 7 7 31 32 33 32 33 33 16 17 17 19 34 34 20 35 35 21 36 37 36 37 37 22 38 38 22 39 39 40 41 42 41 42 42 20 43 43 118.2064 116.2121 118.9131 124.0035 111.0364 111.3338 108.0205 109.9495 107.6395 108.7415 111.3523 109.0519 109.8447 111.622 106.4277 108.4697 110.8993 109.5329 110.1464 110.4836 110.0914 105.5542 110.3593 108.7536 110.5497 110.6539 110.1019 106.3415 121.0644 122.53 116.3321 111.4442 108.5411 110.88 109.7045 110.398 105.6901 119.6657 123.5215 116.7857 123.2709 107.8606 128.827 111.6848 112.3085 111.2389 106.6739 107.2009 107.4429 119.4714 119.7572 120.7082 119.4617 120.2479 120.2871 119.4689 120.2023 120.3255 110.0056 100.6248 108.3172 113.4508 112.7999 110.8632 120.0987 119.8497 120.0504 120.0948 119.8722 120.0317 111.3728 111.1124 111.7285 107.3311 107.7542 107.3235 120.1655 119.9096 119.924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 5 5 11 11 23 23 5 5 5 10 10 10 23 23 23 10 10 10 13 13 13 24 24 24 8 8 13 13 24 24 8 8 10 10 24 24 7 7 7 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 3 3 5 5 12 12 17 17 12 12 16 16 15 15 34 34 15 15 35 35 2 2 2 36 36 36 37 37 37 16 16 38 38 17 17 39 39 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 13 13 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 7 21 36 37 10 11 23 10 11 23 8 27 28 8 27 28 3 15 3 15 1 7 1 7 1 7 14 29 30 14 29 30 14 29 30 9 25 26 9 25 26 9 25 26 1 6 1 6 1 6 2 4 2 4 2 4 5 27 28 5 27 28 5 27 28 31 32 33 31 32 33 31 32 33 16 17 16 17 19 34 19 34 20 35 20 35 22 38 22 38 22 39 22 39 40 41 42 40 41 42 40 41 42 20 43 20 43 19 43 19 43 -4.3851 177.7733 77.2102 -162.8424 -46.4962 -48.5885 74.276 -166.3976 121.1584 -115.977 3.3493 57.1143 -64.4404 179.1613 -112.0527 126.3926 9.9944 6.8679 -174.9605 175.7615 -6.0669 -140.3755 42.6649 95.9649 -80.9947 -22.3353 160.7052 169.3647 48.4464 -67.2262 -67.1494 171.9323 56.2597 50.4686 -70.4497 173.8777 52.0356 -70.1676 174.1604 175.6481 53.4448 -62.2272 -65.604 172.1928 56.5208 137.2823 -45.8067 15.1439 -167.9451 -103.0303 73.8807 138.0284 -39.655 -98.5194 83.7972 18.4249 -159.2585 -57.3073 63.1141 -179.618 64.3402 -175.2383 -57.9705 -179.4642 -59.0427 58.2251 -63.0329 56.7628 177.2326 57.2027 176.9984 -62.5318 173.2841 -66.9201 53.5497 -89.7325 87.3996 92.1732 -90.6946 177.602 -1.741 0.4978 -178.8453 -177.6162 1.7309 -0.5201 178.8269 -0.1491 -179.76 179.1937 -0.4172 0.1939 179.7725 -179.1524 0.4262 172.1446 -68.2505 51.5832 60.3167 179.9217 -60.2447 -66.801 52.8039 172.6376 -0.1722 -179.8172 179.4379 -0.2071 0.1496 179.7946 -179.4283 0.2167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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= 15225 NPrTT= 77553 LenC2= 13057 LenP2D= 40998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.01D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00271 0.00344 0.00441 0.00467 0.00541 0.00569 0.00608 0.00768 0.01167 0.01762 0.01980 0.01997 0.02054 0.02095 0.02104 0.02107 0.02111 0.02112 0.02135 0.02172 0.02548 0.03029 0.03463 0.03690 0.03915 0.04505 0.04773 0.04829 0.04934 0.05052 0.05133 0.05333 0.05395 0.05478 0.05542 0.05646 0.05687 0.05859 0.05917 0.06216 0.06662 0.08007 0.08242 0.08336 0.09321 0.10477 0.11714 0.12261 0.13056 0.13763 0.14164 0.15531 0.15912 0.15976 0.15992 0.15999 0.16001 0.16007 0.16022 0.16036 0.16040 0.16063 0.17077 0.19146 0.20717 0.21025 0.21653 0.21991 0.22052 0.23327 0.23455 0.23923 0.24741 0.24973 0.25155 0.25594 0.26203 0.27343 0.27838 0.28513 0.28691 0.29081 0.29920 0.30268 0.30669 0.30729 0.30951 0.31373 0.32112 0.32262 0.32357 0.32511 0.32831 0.32949 0.33039 0.33092 0.33173 0.33592 0.33697 0.33861 0.33947 0.34042 0.34062 0.34128 0.34782 0.34834 0.34858 0.34887 0.34907 0.36806 0.40539 0.41769 0.42029 0.45142 0.45732 0.45817 0.45993 0.47247 0.49208 0.76681 0.96672 1.02340 RFO step: Lambda=-6.72664849D-08. 1 2 0.00118980 0.00000078 0.00000040 0.00000011 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 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 2.37013 2.62499 2.83266 2.40834 2.36471 2.81380 2.79642 2.64673 2.90532 2.95482 2.08585 2.93287 2.92560 2.88158 2.09724 2.90779 2.08722 2.08940 2.10059 2.07742 2.91463 2.08904 2.09443 2.84877 2.08800 2.08733 2.08772 2.68285 2.67949 2.66858 2.07175 2.66643 2.06918 2.89264 2.08126 2.08563 2.67289 2.07024 2.67440 2.07009 2.08978 2.08404 2.08585 2.07055 2.03584 2.03027 2.03848 2.18176 1.92813 1.96089 1.87116 1.94496 1.87996 1.87457 1.93169 1.95666 1.90864 1.92721 1.84996 1.88593 1.93020 1.90293 1.90954 1.93270 1.91202 1.87553 1.93757 1.90772 1.90515 1.91218 1.93242 1.86735 2.11291 2.13678 2.03257 1.97509 1.85036 1.92518 1.91657 1.91986 1.87295 2.11046 2.10280 2.06923 2.17140 1.92402 2.18766 1.93429 1.95813 1.92568 1.87526 1.88335 1.88449 2.13367 2.06201 2.08277 2.09911 2.09176 2.09159 2.10018 2.07288 2.10998 1.93309 1.80481 1.88949 1.95956 1.94713 1.92367 2.09634 2.09040 2.09641 2.09650 2.09187 2.09476 1.91258 1.93463 1.93726 1.88718 1.88754 1.90336 2.09095 2.09567 2.09647 -0.07809 3.04913 1.53900 -2.64161 -0.60095 -0.86361 1.32020 -2.90750 2.53588 -1.56350 0.49199 0.99890 -1.11240 3.13381 -2.42435 1.74754 -0.28943 0.11715 -2.98461 -2.74160 0.43983 -2.41189 0.77494 1.67846 -1.41788 -0.37345 2.81339 3.04784 0.94609 -1.07622 -1.06079 3.12065 1.09834 0.99438 -1.10737 -3.12968 0.90060 -1.22841 3.00821 3.06079 0.93178 -1.11478 -1.13111 3.02307 0.97650 2.36584 -0.82167 0.18881 -2.99870 -1.84962 1.24606 2.59615 -0.55998 -1.52434 1.60272 0.49165 -2.66447 -0.98986 1.11881 -3.10886 1.12156 -3.05295 -0.99743 -3.09599 -0.98732 1.06819 -1.00414 1.09208 -3.08910 1.05951 -3.12746 -1.02545 3.11701 -1.06996 1.03205 -2.30895 0.72742 0.79300 -2.45382 3.05419 -0.04633 0.01904 -3.08149 -3.07403 0.05007 -0.03451 3.08960 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0.00002 -0.00004 -0.00003 0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00007 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00016 -0.00020 0.00016 0.00018 0.00014 0.00091 0.00095 0.00080 0.00093 0.00097 0.00082 -0.00047 -0.00059 -0.00054 -0.00045 -0.00057 -0.00052 0.00053 0.00034 0.00049 0.00029 -0.00116 -0.00090 -0.00126 -0.00100 -0.00089 -0.00063 -0.00035 -0.00030 -0.00025 -0.00005 0.00000 0.00005 -0.00038 -0.00033 -0.00028 0.00010 0.00020 0.00024 -0.00007 0.00003 0.00007 0.00003 0.00013 0.00017 0.00075 0.00048 0.00090 0.00064 0.00083 0.00057 -0.00055 -0.00059 -0.00069 -0.00073 -0.00065 -0.00069 -0.00014 -0.00001 -0.00012 -0.00024 -0.00012 -0.00022 -0.00024 -0.00011 -0.00022 -0.00022 -0.00024 -0.00021 -0.00029 -0.00030 -0.00028 -0.00022 -0.00024 -0.00021 0.00047 0.00031 0.00067 0.00051 -0.00031 -0.00029 -0.00015 -0.00013 0.00033 0.00029 0.00016 0.00012 0.00004 0.00011 0.00002 0.00009 -0.00007 -0.00010 -0.00003 -0.00006 -0.00005 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 -0.00006 -0.00006 -0.00003 0.00005 0.00016 -0.00002 0.00009 -0.00004 -0.00014 -0.00001 -0.00011 0.00004 0.00012 -0.00005 -0.00009 -0.00002 -0.00018 -0.00001 0.00002 -0.00003 0.00018 -0.00003 0.00000 -0.00002 -0.00007 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00015 0.00019 -0.00007 -0.00021 0.00031 -0.00009 0.00013 -0.00010 -0.00009 -0.00017 -0.00019 -0.00004 0.00003 -0.00004 0.00011 0.00015 0.00003 -0.00007 0.00001 -0.00008 0.00010 0.00000 0.00004 0.00008 -0.00002 0.00005 -0.00007 -0.00007 -0.00011 -0.00005 0.00016 0.00013 -0.00011 -0.00014 -0.00005 0.00012 0.00004 0.00000 -0.00006 0.00007 -0.00004 0.00004 0.00000 -0.00006 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00015 0.00012 0.00000 0.00003 -0.00009 0.00006 -0.00003 0.00007 -0.00003 0.00009 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00001 -0.00011 0.00003 0.00001 0.00004 -0.00001 0.00004 0.00001 0.00003 -0.00003 -0.00019 -0.00026 -0.00004 -0.00003 -0.00009 0.00101 0.00105 0.00088 0.00136 0.00140 0.00123 -0.00063 -0.00076 -0.00071 -0.00098 -0.00111 -0.00106 0.00038 0.00029 0.00069 0.00061 -0.00085 -0.00071 -0.00090 -0.00075 -0.00058 -0.00044 -0.00019 -0.00013 -0.00005 0.00009 0.00015 0.00022 -0.00019 -0.00013 -0.00005 0.00034 0.00047 0.00050 0.00012 0.00025 0.00028 0.00030 0.00043 0.00046 0.00029 0.00014 0.00051 0.00036 0.00029 0.00014 0.00004 -0.00003 -0.00027 -0.00033 -0.00008 -0.00014 -0.00018 -0.00003 -0.00013 -0.00030 -0.00015 -0.00025 -0.00028 -0.00013 -0.00024 0.00013 0.00013 0.00015 0.00004 0.00004 0.00006 0.00013 0.00013 0.00015 0.00054 0.00027 0.00063 0.00035 -0.00042 -0.00046 -0.00015 -0.00019 0.00042 0.00044 0.00014 0.00016 0.00003 0.00008 0.00007 0.00011 -0.00002 -0.00007 -0.00004 -0.00009 -0.00012 -0.00013 -0.00005 -0.00013 -0.00013 -0.00005 -0.00008 -0.00008 0.00000 0.00009 0.00015 0.00005 0.00011 -0.00009 -0.00016 -0.00004 -0.00011 2.37017 2.62511 2.83261 2.40825 2.36468 2.81362 2.79641 2.64675 2.90529 2.95500 2.08582 2.93287 2.92558 2.88150 2.09721 2.90780 2.08723 2.08938 2.10060 2.07745 2.91457 2.08906 2.09441 2.84873 2.08799 2.08731 2.08773 2.68287 2.67946 2.66853 2.07173 2.66644 2.06918 2.89265 2.08127 2.08564 2.67289 2.07024 2.67438 2.07009 2.08978 2.08402 2.08584 2.07054 2.03568 2.03046 2.03841 2.18155 1.92844 1.96080 1.87129 1.94486 1.87986 1.87440 1.93150 1.95662 1.90867 1.92717 1.85007 1.88608 1.93023 1.90285 1.90956 1.93262 1.91213 1.87553 1.93761 1.90779 1.90513 1.91223 1.93235 1.86728 2.11280 2.13672 2.03273 1.97521 1.85025 1.92504 1.91652 1.91998 1.87299 2.11046 2.10273 2.06930 2.17136 1.92406 2.18766 1.93423 1.95816 1.92567 1.87528 1.88337 1.88450 2.13352 2.06214 2.08277 2.09914 2.09166 2.09165 2.10015 2.07295 2.10995 1.93317 1.80477 1.88948 1.95955 1.94713 1.92364 2.09630 2.09044 2.09640 2.09652 2.09183 2.09477 1.91247 1.93466 1.93727 1.88721 1.88753 1.90340 2.09096 2.09570 2.09644 -0.07829 3.04887 1.53896 -2.64164 -0.60104 -0.86261 1.32125 -2.90663 2.53723 -1.56209 0.49322 0.99827 -1.11316 3.13311 -2.42532 1.74643 -0.29049 0.11753 -2.98431 -2.74090 0.44044 -2.41274 0.77424 1.67757 -1.41864 -0.37403 2.81295 3.04765 0.94596 -1.07627 -1.06070 3.12079 1.09856 0.99419 -1.10750 -3.12973 0.90094 -1.22794 3.00871 3.06091 0.93203 -1.11450 -1.13081 3.02349 0.97696 2.36613 -0.82153 0.18932 -2.99834 -1.84932 1.24620 2.59619 -0.56001 -1.52460 1.60239 0.49158 -2.66461 -0.99004 1.11878 -3.10899 1.12126 -3.05310 -0.99769 -3.09628 -0.98746 1.06796 -1.00401 1.09221 -3.08895 1.05956 -3.12741 -1.02538 3.11714 -1.06983 1.03220 -2.30840 0.72769 0.79362 -2.45347 3.05378 -0.04679 0.01889 -3.08168 -3.07361 0.05051 -0.03437 3.08976 0.00797 -3.12380 3.10854 -0.02323 0.02300 -3.13080 -3.10075 0.02864 3.05645 -1.14520 0.97290 1.04865 3.13018 -1.03490 -1.12063 0.96090 3.07900 -0.01956 3.13668 3.11217 -0.01477 0.00412 3.13106 -3.12525 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.006502 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212455e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 10 13 18 12 13 6 9 12 10 11 23 8 10 13 24 9 25 26 27 28 14 29 30 15 31 32 33 16 17 19 34 20 35 21 36 37 22 38 22 39 40 41 42 43 1.2542 1.3891 1.499 1.2744 1.2513 1.489 1.4798 1.4006 1.5374 1.5636 1.1038 1.552 1.5482 1.5249 1.1098 1.5387 1.1045 1.1057 1.1116 1.0993 1.5424 1.1055 1.1083 1.5075 1.1049 1.1046 1.1048 1.4197 1.4179 1.4121 1.0963 1.411 1.095 1.5307 1.1014 1.1037 1.4144 1.0955 1.4152 1.0954 1.1059 1.1028 1.1038 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 9 5 5 5 10 10 11 8 8 8 10 10 13 7 7 7 9 9 25 5 5 5 8 8 27 1 1 6 6 6 6 14 14 29 3 3 5 2 2 4 11 11 11 31 31 32 12 12 16 15 15 19 15 15 20 2 2 2 21 21 36 16 16 22 17 17 22 18 18 18 40 40 41 19 19 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 18 9 12 12 10 11 23 11 23 23 10 13 24 13 24 24 9 25 26 25 26 26 8 27 28 27 28 28 6 7 7 14 29 30 29 30 30 5 15 15 4 7 7 31 32 33 32 33 33 16 17 17 19 34 34 20 35 35 21 36 37 36 37 37 22 38 38 22 39 39 40 41 42 41 42 42 20 43 43 116.6448 116.3256 116.7961 125.0057 110.4736 112.3507 107.2095 111.4379 107.7137 107.4051 110.6779 112.1086 109.3571 110.4208 105.9949 108.0558 110.5924 109.0296 109.4088 110.7353 109.5508 107.4597 111.0145 109.3042 109.1568 109.5598 110.7195 106.9912 121.0607 122.4283 116.4577 113.1641 106.0176 110.3048 109.8112 110.0 107.3119 120.9205 120.4815 118.5583 124.4121 110.2384 125.3439 110.8264 112.1925 110.3335 107.4443 107.9078 107.9734 122.2501 118.1446 119.3338 120.2699 119.8488 119.8395 120.3316 118.7675 120.8932 110.7577 103.408 108.2599 112.2746 111.5622 110.2181 120.1112 119.7709 120.1156 120.1203 119.8553 120.0206 109.5828 110.8459 110.9966 108.1272 108.1482 109.0545 119.8029 120.073 120.1188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 13 13 13 9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 5 5 11 11 23 23 5 5 5 10 10 10 23 23 23 10 10 10 13 13 13 24 24 24 8 8 13 13 24 24 8 8 10 10 24 24 7 7 7 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 3 3 5 5 12 12 17 17 12 12 16 16 15 15 34 34 15 15 35 35 2 2 2 36 36 36 37 37 37 16 16 38 38 17 17 39 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 13 13 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 4 7 21 36 37 10 11 23 10 11 23 8 27 28 8 27 28 3 15 3 15 1 7 1 7 1 7 14 29 30 14 29 30 14 29 30 9 25 26 9 25 26 9 25 26 1 6 1 6 1 6 2 4 2 4 2 4 5 27 28 5 27 28 5 27 28 31 32 33 31 32 33 31 32 33 16 17 16 17 19 34 19 34 20 35 20 35 22 38 22 38 22 39 22 39 40 41 42 40 41 42 40 41 42 20 43 20 43 19 43 19 -4.4745 174.7021 88.1783 -151.3531 -34.4317 -49.4815 75.6418 -166.5876 145.2951 -89.5817 28.189 57.2327 -63.736 179.5544 -138.9047 100.1265 -16.5831 6.7125 -171.0054 -157.0818 25.2003 -138.1913 44.401 96.169 -81.2388 -21.3971 161.1952 174.6284 54.2068 -61.663 -60.7786 178.7998 62.93 56.9738 -63.4478 -179.3175 51.6006 -70.3825 172.3578 175.3704 53.3873 -63.8724 -64.8079 173.2089 55.9493 135.5525 -47.0784 10.818 -171.8129 -105.9751 71.394 148.7484 -32.0844 -87.338 91.8292 28.1697 -152.6631 -56.7147 64.1033 -178.1244 64.2609 -174.921 -57.1487 -177.3874 -56.5694 61.2029 -57.5328 62.5713 -176.9923 60.7057 -179.1902 -58.7538 178.5915 -61.3045 59.132 -132.2929 41.6781 45.4354 -140.5937 174.9923 -2.6546 1.0906 -176.5563 -176.1289 2.869 -1.9772 177.0208 0.4549 -178.9846 178.1021 -1.3375 1.3188 -179.3775 -177.6576 1.6461 175.1289 -65.608 55.7459 60.0904 179.3535 -59.2926 -64.2028 55.0603 176.4141 -1.1259 179.7096 178.3117 -0.8528 0.2417 179.4058 -179.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 AuxInfo=1/0/N:14,21,11,18,22,19,20,16,17,8,9,15,7,6,10,12,13,5,1,3,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:43O1OO1O1NCCCCC3CC3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s8;s1s6s7;s6;s3s5;s2s4s7;s11;s12;s15;s15;s2;s16;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s14;s14;s14;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.326725 0.000000 4.459292 7.042361 0.000000 3.369963 2.269214 6.294201 0.000000 3.526693 5.249653 2.272091 4.815582 0.000000 2.395245 4.654426 2.741442 4.630064 1.483014 0.000000 2.404317 2.338074 4.859295 2.460940 2.929351 2.610192 0.000000 3.564401 3.547162 4.506526 2.931430 2.476316 2.982167 1.534844 0.000000 4.101847 4.779186 3.644587 4.402769 1.481653 2.517084 2.528030 1.534538 0.000000 1.204177 3.248687 3.907886 3.268335 2.492439 1.540411 1.531915 2.532725 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2.183832 1.113469 3.953408 4.139471 2.669333 4.664443 5.614944 2.414039 2.887361 2.899478 6.969304 3.652925 3.662261 7.193383 3.983205 4.259437 3.835023 2.518804 2.511999 1.783206 0.000000 4.252780 6.095127 3.548488 6.550228 2.649382 2.168961 4.210488 4.455647 3.430483 3.477140 1.111010 3.391915 5.662348 2.167389 4.548130 5.745433 4.797739 7.520958 6.904847 6.141802 8.420938 7.072653 2.572903 3.997423 5.130184 5.233120 3.069483 4.190247 0.000000 3.643784 4.600211 4.558061 5.438258 2.829137 2.195425 2.995667 3.536794 2.954933 2.750719 1.106119 4.082770 4.391736 2.172563 5.134917 6.097097 5.557281 6.035258 7.244814 6.798373 6.869892 7.549109 3.119903 2.442330 4.442707 4.127287 2.352563 3.939345 1.767066 0.000000 3.554720 6.081383 4.377823 6.725974 4.126142 2.827079 4.797763 5.642942 5.160979 3.534573 2.182896 4.744429 5.868095 1.098418 6.195684 7.182902 6.776887 7.284078 8.510680 8.172282 8.519240 8.944908 2.531548 4.702114 6.129581 6.558032 5.043382 6.104353 2.507678 3.094870 0.000000 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7.494392 6.241595 2.164172 3.420516 1.089929 9.844975 3.892888 2.163556 10.300841 3.413053 4.799103 6.369112 5.393914 5.758858 3.971863 3.284586 4.204744 5.174479 6.310659 7.003161 6.737913 4.319639 0.000000 4.722484 1.991645 8.858744 3.758080 7.166463 6.399901 4.300128 5.532339 6.748298 4.975667 6.611099 8.385488 3.243869 6.513876 9.264315 9.357095 10.253870 1.105489 10.422089 11.231208 2.201208 11.307304 7.046796 4.133153 5.896558 5.502701 6.745920 7.641273 7.695843 6.155959 7.275870 5.571597 6.920488 8.771006 10.398914 0.000000 4.158378 2.094142 8.207141 2.579111 6.763963 6.105653 4.022117 5.098230 6.469231 4.569366 6.729414 7.791719 2.621408 6.757412 8.610972 8.487616 9.758446 1.104827 9.541967 10.684147 2.192739 10.585302 6.600374 4.341924 5.116439 5.209260 6.766888 7.279485 7.807523 6.481425 7.345814 5.831094 7.410833 7.747062 10.058019 1.820083 0.000000 7.834261 8.801710 5.350145 7.114410 5.410920 6.724071 6.909210 5.558058 5.261296 7.086851 7.905315 4.660301 7.483653 9.214276 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0.000000 6.007023 7.467508 3.591633 6.156657 3.081256 4.469592 5.193368 3.962214 3.206163 5.121912 5.568442 2.563635 6.200189 6.949737 1.419703 0.000000 7.064081 8.864128 2.947281 8.042665 3.681361 4.931726 6.478351 5.476564 4.162687 6.130421 5.503984 2.509902 7.784022 6.881158 1.417923 2.449166 0.000000 4.183266 1.498977 8.591172 2.787031 6.651790 5.961961 3.789627 4.965033 6.281261 4.468899 6.443592 7.981591 2.458465 6.369473 8.867452 8.643005 10.206651 0.000000 7.377345 8.676372 4.768292 7.205457 4.461379 5.874539 6.453553 5.102816 4.408891 6.501250 6.916523 3.851077 7.372992 8.327777 2.455787 1.412150 2.826312 9.796987 0.000000 8.260033 9.898109 4.307105 8.866992 4.891415 6.231022 7.520431 6.343552 5.138325 7.319368 6.860302 3.815104 8.741708 8.267589 2.454014 2.826383 1.411012 11.195429 2.448122 0.000000 5.524348 2.493284 9.614378 3.363927 7.503464 7.022697 4.574407 5.464898 6.858513 5.590395 7.456848 8.863469 3.252154 7.536302 9.590361 9.244009 10.911886 1.530721 10.278707 11.794282 0.000000 8.399381 9.817063 5.061235 8.501712 5.209074 6.630661 7.512301 6.187784 5.242133 7.480911 7.475564 4.341841 8.564114 8.911552 2.837395 2.449262 2.449081 11.013365 1.414432 1.415230 11.508289 0.000000 2.551186 5.298458 2.341152 5.259688 2.099519 1.103782 3.514936 3.897618 3.420721 2.148180 2.166972 2.517685 4.638483 2.782911 3.967696 4.662859 4.978956 6.544935 6.054308 6.301860 7.729679 6.760058 0.000000 3.043673 2.430408 5.464313 3.284956 3.356546 2.922655 1.109810 2.186828 2.818512 2.139012 3.102889 4.747900 2.146143 3.758788 5.680721 5.846500 6.839966 3.921408 7.092739 7.923935 4.591521 8.036631 3.928661 0.000000 3.711327 4.079530 4.883624 2.666228 2.791005 3.402301 2.178650 1.104508 2.188857 2.866782 4.608286 3.815518 2.739884 5.689066 4.102327 3.570665 5.471475 5.149276 4.653888 6.227667 5.678768 5.888097 4.066269 3.091313 0.000000 4.527412 3.842480 5.743137 3.137890 3.438031 4.004651 2.184419 1.105663 2.174596 3.501600 4.693301 4.618224 2.828863 5.818042 4.883227 4.530429 6.071990 5.013560 5.478572 6.799290 5.199042 6.543743 4.959341 2.488515 1.781921 0.000000 4.554598 4.980547 4.106778 4.975108 2.124386 2.816142 2.813227 2.179130 1.111586 3.302356 2.941847 3.141067 4.243405 4.369800 3.700699 4.106621 4.602137 6.435266 5.223709 5.611251 6.943614 5.878898 3.829291 2.635086 3.101370 2.486495 0.000000 5.113608 5.808151 3.913320 5.041138 2.113293 3.447543 3.503209 2.184755 1.099326 3.935265 4.165142 2.664906 4.724177 5.644531 2.534807 2.500493 3.578202 7.134032 3.511351 4.335424 7.589574 4.309549 4.201511 3.824917 2.519606 2.527844 1.777171 0.000000 4.267457 6.098154 2.819738 6.625904 2.691199 2.149628 4.279920 4.551570 3.533763 3.482118 1.105472 3.010858 5.705423 2.180978 4.350008 5.437342 4.901918 7.532068 6.714020 6.284254 8.519810 7.075453 2.464276 4.065417 5.200164 5.324785 3.221363 4.271638 0.000000 3.798145 4.708030 4.109110 5.555575 2.817894 2.208177 3.097334 3.603783 2.966193 2.841715 1.108326 3.793817 4.485765 2.185534 4.990051 5.756661 5.786109 6.181551 7.046541 7.063420 7.015288 7.617131 3.093593 2.538084 4.499487 4.164867 2.355253 3.917816 1.783156 0.000000 3.430908 5.737838 4.180518 6.642544 4.191417 2.836032 4.710013 5.624260 5.197626 3.439839 2.193517 4.674927 5.695836 1.104924 6.179934 7.077189 6.925977 6.910726 8.455828 8.329092 8.191028 9.011570 2.574524 4.591454 6.105683 6.511738 5.094358 6.139740 2.536258 3.107660 0.000000 2.825326 4.234514 5.153847 5.585122 4.294142 2.896008 3.684371 4.909582 4.853045 2.800642 2.210410 5.232710 4.483168 1.104566 6.667159 7.346904 7.598836 5.406365 8.744610 8.953918 6.614993 9.465750 3.191050 3.332344 5.539957 5.624490 4.620198 5.923297 3.115049 2.564572 1.781196 0.000000 4.400585 5.801175 5.072525 7.111839 4.713997 3.545758 4.916278 5.838827 5.334439 4.104107 2.187139 5.358634 5.983750 1.104776 6.776186 7.728953 7.414067 7.052999 9.069329 8.798433 8.140019 9.545561 3.780167 4.393885 6.585702 6.504511 4.860039 6.291849 2.516207 2.522940 1.786640 1.787093 0.000000 5.284472 6.626644 3.866217 5.151644 2.875135 4.125514 4.468558 3.264882 2.915046 4.472271 5.404314 2.789144 5.308794 6.702504 2.183302 1.096321 3.443006 7.718632 2.176405 3.922153 8.321924 3.441146 4.363366 5.256475 2.657874 3.887405 3.966923 2.420934 5.488513 5.581738 6.849962 6.945284 7.571967 0.000000 7.223614 9.167518 2.715730 8.589794 3.913501 4.952958 6.806409 5.984958 4.564979 6.316496 5.264825 2.682136 8.197256 6.555542 2.168829 3.434735 1.094962 10.559120 3.920632 2.185504 11.336053 3.446812 4.925957 7.051130 6.113854 6.625711 4.817558 4.166111 4.484649 5.614395 6.550933 7.390441 6.970925 4.338421 0.000000 4.404345 2.055613 8.975867 3.772307 7.170106 6.289828 4.394704 5.733205 6.923134 4.845024 6.587446 8.489784 3.267334 6.258553 9.501448 9.403269 10.809259 1.101353 10.618345 11.876424 2.198664 11.792658 6.809728 4.367204 6.002164 5.852731 6.981525 7.854175 7.692488 6.363831 6.775044 5.211365 6.850589 8.516273 11.069747 0.000000 4.046979 2.121729 8.538763 2.468668 6.698879 6.043872 4.009668 5.082016 6.450877 4.507237 6.753238 7.950872 2.565755 6.705784 8.793186 8.469903 10.175202 1.103667 9.596841 11.127108 2.191561 10.869733 6.492716 4.415921 5.032287 5.249832 6.782008 7.252944 7.816055 6.637655 7.102606 5.779241 7.504892 7.481901 10.584586 1.808651 0.000000 7.773008 8.852715 5.693284 7.162034 5.164684 6.537910 6.773437 5.373949 4.963018 6.954893 7.678914 4.734121 7.502887 9.065273 3.446379 2.175007 3.921610 9.857034 1.095524 3.442122 10.240647 2.180767 6.744120 7.488004 4.773229 5.637607 5.837193 4.065958 7.586778 7.765727 9.212259 9.382449 9.856838 2.501710 5.015636 10.747688 9.590363 0.000000 9.217738 10.892481 5.001530 9.935475 5.815091 7.100656 8.504932 7.353136 6.079906 8.274116 7.588281 4.683565 9.769677 8.967275 3.444906 3.921814 2.174828 12.217892 3.441381 1.095445 12.815281 2.180401 7.138141 8.842792 7.292655 7.779664 6.440169 5.289170 6.901588 7.790655 9.006739 9.726996 9.410328 5.017486 2.518702 12.874666 12.177793 4.348482 0.000000 6.323713 3.446477 10.592686 4.176285 8.526765 8.001011 5.610231 6.508362 7.926658 6.529433 8.454480 9.871012 4.222867 8.433557 10.600556 10.210469 11.941478 2.168124 11.223945 12.812325 1.105862 12.485725 8.645060 5.664149 6.640226 6.253711 8.041204 8.647081 9.531505 8.054172 9.037098 7.462903 9.031996 9.253754 12.379039 2.538165 2.555477 11.133131 13.845703 0.000000 5.663085 2.803202 9.436047 2.899989 7.253117 6.983074 4.420435 5.021363 6.489299 5.589122 7.565554 8.579199 3.086248 7.854322 9.150936 8.668786 10.478544 2.181923 9.606838 11.259713 1.102827 10.865657 7.720734 4.582928 5.124510 4.640879 6.669325 7.096002 8.580799 7.106327 8.507610 7.024581 8.520490 7.728480 10.993162 3.111289 2.515404 9.483165 12.293405 1.788308 0.000000 5.909278 2.727602 9.798507 4.039399 7.649129 7.164366 4.730921 5.629364 6.908143 5.836754 7.384048 9.040683 3.656129 7.453653 9.788549 9.537313 11.048543 2.184548 10.579704 11.951607 1.103786 11.739356 7.963032 4.489309 6.035408 5.254593 6.817889 7.655775 8.432622 6.810591 8.218981 6.547817 7.927093 8.690738 11.415582 2.553596 3.108737 10.605095 12.934077 1.789322 1.797047 0.000000 9.438256 10.760565 6.128744 9.350605 6.285416 7.716182 8.491342 7.112658 6.234436 8.526251 8.557703 5.437218 9.485437 10.002285 3.933081 3.441965 3.441900 11.919574 2.180445 2.181656 12.343917 1.095687 7.847116 9.020635 6.772555 7.379197 6.850045 5.250589 8.148222 8.666885 10.105909 10.551913 10.624427 4.345576 4.354350 12.736354 11.757044 2.513198 2.513105 13.304341 11.645689 12.583047 0.000000 0.5154575 0.1397983 0.1170762 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= 253 253 253 254 254 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 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= 15225 NPrTT= 77553 LenC2= 12910 LenP2D= 40405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.02D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.26044106629 -1014.10413532395 0.156305742342 -1014.56670646239 -0.462571138436 -1014.54469940698 0.022007055410 -1014.67329382294 -0.128594415958 -1014.74819623135 -0.074902408410 -1014.74899929172 -0.000803060371 -1014.74964020878 -0.000640917059 -1014.74970230019 -0.000062091414 -1014.74970659220 -0.000004292011 -1014.75007194663 -0.000365354425 -1014.75007244516 -0.000000498530 -1014.75007256076 -0.000000115607 -1014.75007308637 -0.000000525607 -1014.75007315414 -0.000000067772 -1014.75007315676 -0.000000002620 -1014.75007315746 -0.000000000696 -1014.75007315747 -0.000000000012 -1014.75007315746 0.000000000008 -1014.75007316 19 1.010848992350e+03 -6.000356636229e+03 2.158500660417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54471376e-01 1.09683079e+00 -2.15897582e+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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047281858 -0.028543888 0.055852812 -0.001838773 -0.014627752 -0.013494378 0.017852131 -0.052917681 0.049896212 0.010756969 0.043691072 0.052651501 0.001212074 0.013202940 -0.001159807 0.010022760 -0.004549968 0.010147092 0.000194330 0.004274845 -0.009010543 0.007417580 0.009128080 -0.000176766 0.007182874 0.000713859 -0.004897588 0.043546008 0.021432499 -0.045076429 0.005771469 -0.003340662 -0.006171151 -0.022276039 0.035664776 -0.043932074 -0.003249486 -0.040787836 -0.045420612 -0.005851946 -0.006393948 -0.000164674 -0.008742037 -0.006863392 0.000839437 -0.004153024 0.002460142 0.005597694 0.001903586 -0.005390676 -0.004545734 -0.007718304 -0.007274935 0.000273411 -0.000185930 0.008739691 0.006691556 0.007752986 -0.001778388 -0.007116347 0.000041693 0.011440055 0.000816333 0.007977486 0.008490965 -0.001489264 -0.003375602 0.011660655 -0.013823620 0.002289905 0.004351808 0.009717279 -0.000147589 -0.003538698 -0.002886395 -0.000216910 -0.001730772 -0.001441215 -0.000918307 0.001993265 0.002461520 -0.004719846 -0.006828425 0.003068404 -0.001261050 0.001802235 0.002889488 -0.001418608 0.000835190 -0.000670221 0.003032209 -0.001519711 0.003267989 -0.003653592 0.001593465 0.000983089 -0.000832492 -0.002968125 -0.005139282 -0.002755955 0.000107289 0.002288757 -0.000312043 -0.003174348 -0.002091439 -0.004117529 0.004952901 0.004357287 -0.002441466 0.001433463 -0.000087286 -0.000037794 0.003433708 0.002302990 0.003208846 -0.000367146 -0.002923462 -0.005715115 0.000605582 0.001473682 0.000814369 -0.000197770 0.001930316 -0.000606487 -0.002203639 -0.005274290 0.002850508 0.002989275 -0.000514272 0.055852812 0.015603000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.77121371469 -1014.77124347672 -0.000029762035 -1014.77124314634 0.000000330381 -1014.77124364176 -0.000000495420 -1014.77124371745 -0.000000075684 -1014.77124372992 -0.000000012473 -1014.77124373026 -0.000000000342 -1014.77124373024 0.000000000019 -1014.77124373029 -0.000000000052 -1014.77124373 9 1.009829590040e+03 -5.949011741703e+03 2.133489322057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 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 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 -18.810535 -18.775168 -18.766726 -18.736766 -14.042274 -10.036000 -10.008166 -10.004322 -9.959038 -9.952739 -9.952165 -9.942828 -9.928565 -9.924658 -9.921318 -9.919589 -9.918996 -9.917468 -9.916816 -9.911306 -9.897938 -9.888369 -1.012721 -0.973056 -0.950653 -0.936054 -0.867997 -0.789033 -0.757747 -0.731948 -0.707268 -0.696321 -0.686779 -0.674922 -0.643477 -0.600089 -0.582651 -0.573998 -0.558942 -0.557694 -0.521586 -0.511693 -0.488058 -0.479542 -0.472819 -0.453531 -0.439100 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41.569404 29.115556 29.116303 29.116955 29.117430 22.046080 15.956155 15.955226 15.956463 15.959614 15.957513 15.956671 15.954376 15.953628 15.956788 15.954446 15.956076 15.955905 15.955632 15.954799 15.957840 15.956861 15.957255 2.481966 2.633391 2.402157 2.815376 2.040589 1.506149 1.562933 1.470077 1.555250 1.625450 1.614264 1.549747 1.588927 1.635871 1.507247 1.574090 1.378374 1.451335 1.624507 1.466391 1.270366 1.362306 1.274347 1.323381 1.464520 1.381036 1.410362 1.304757 1.346810 1.369698 1.573032 1.499427 1.469797 1.696101 1.197833 1.437541 1.630115 1.472150 1.592823 1.426275 1.315495 1.425267 1.396652 1.415025 1.388363 1.276344 1.524291 1.450502 1.480809 1.356115 1.720900 1.544031 2.343180 1.370049 1.213908 2.342243 2.103616 2.225044 2.268625 2.040151 1.726827 2.333660 1.391359 1.961330 2.195515 1.230358 1.254500 1.646725 1.201798 1.540376 1.342046 1.136532 1.319846 1.289344 1.246912 1.285727 1.169373 1.325349 1.329540 1.313477 1.697927 1.349052 1.280969 1.406842 1.120391 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2.801854 2.736618 2.872246 2.765516 2.694073 2.674601 2.734408 2.935942 2.953144 2.789868 2.714334 2.790852 2.805488 2.875824 3.035893 2.976671 3.227545 3.679767 5.074339 5.193217 5.169832 5.335036 57.409026 57.413851 57.406531 57.406856 57.408257 57.408243 57.407721 57.406843 57.401141 57.381603 57.392103 57.381491 57.387203 57.393616 57.388833 57.393738 57.381501 80.072757 105.849404 105.842366 105.841012 105.842702 1.009829590040D+03 PT9596.400S Mon Mar 5 22:19:16 2018 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.128446 -0.252409 -0.220869 -0.192496 -0.167806 -0.134891 -0.296155 -0.425719 -0.423579 0.136404 -0.410984 0.077064 0.222866 -0.701263 0.294717 -0.381645 -0.389535 -0.256312 -0.225342 -0.222943 -0.687608 -0.235077 0.294479 0.281430 0.250550 0.223921 0.216117 0.257303 0.235471 0.200938 0.229030 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1.32905 1.35692 1.40997 1.47344 1.50820 1.54929 1.67472 1.69108 1.71624 1.76684 22.29499 22.38893 22.48392 22.49037 22.49965 22.54402 22.54625 22.57449 22.58479 22.60861 22.62156 22.64663 22.65079 22.66020 22.66813 22.67883 22.76709 31.51856 41.50675 41.53381 41.55391 41.56940 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13256 0.85909 0.98068 0.86615 1.17121 1.17647 1.01357 0.33128 0.36773 0.26626 1.13242 0.85925 0.95329 0.89757 0.97736 1.22424 1.20944 0.14729 0.42893 0.42982 1.13253 0.85918 0.97141 0.87482 1.28214 1.04603 1.04473 0.44052 0.24169 0.37463 1.13254 0.85915 0.97711 0.85310 1.30730 1.03568 1.03286 0.45037 0.28579 0.29402 1.15923 0.83102 0.81747 0.73073 0.95629 1.00816 1.10269 0.08963 0.16185 0.31013 1.17434 0.81396 0.73000 0.64579 0.81447 0.85439 0.93799 -0.00934 0.03025 0.15146 1.17425 0.81393 0.72290 0.63934 0.87342 0.86967 0.91673 0.06147 0.07107 0.14687 1.17427 0.81419 0.72306 0.63754 0.84304 0.88441 0.94055 0.05357 0.12539 0.23147 1.17428 0.81418 0.72834 0.67016 0.93270 0.83955 0.87236 0.14927 0.12245 0.13642 1.17468 0.81371 0.79346 0.38850 0.84957 0.82084 0.76262 0.05608 0.10434 0.09516 1.17430 0.81421 0.72502 0.62790 0.92197 0.86994 0.86157 0.17187 0.10604 0.13081 1.17452 0.81397 0.78803 0.27212 0.86056 0.87538 0.75744 0.10179 0.06026 0.17504 1.17463 0.81382 0.80149 0.25660 0.84668 0.80052 0.78573 0.04742 0.10924 0.12510 1.17423 0.81436 0.72320 0.69557 0.89935 0.88539 0.92580 0.18558 0.16840 0.21326 1.17435 0.81389 0.75334 0.45317 0.90351 0.89233 0.80906 -0.08352 -0.11699 0.13799 1.17439 0.81399 0.75265 0.55330 0.93055 0.88866 0.79158 0.17792 0.05451 0.21659 1.17441 0.81400 0.75484 0.56473 0.89743 0.93171 0.77512 0.05327 0.18065 0.23013 1.17445 0.81419 0.75169 0.60692 0.72995 0.92066 0.92213 0.07505 0.12235 0.14059 1.17441 0.81414 0.75533 0.52233 0.90169 0.91542 0.78808 -0.02475 0.16985 0.21824 1.17442 0.81415 0.75578 0.52624 0.92675 0.89547 0.78238 0.14465 -0.00800 0.21181 1.17423 0.81440 0.72786 0.67451 0.92085 0.88501 0.91280 0.20853 0.15357 0.19309 1.17443 0.81416 0.75750 0.53234 0.91740 0.90534 0.77459 0.08815 0.07595 0.18890 0.50445 0.19597 0.50487 0.21953 0.50906 0.23715 0.51151 0.26567 0.51386 0.25869 0.51318 0.21776 0.51035 0.23346 0.51539 0.29115 0.50899 0.26114 0.51065 0.25646 0.51014 0.27336 0.51566 0.23215 0.51247 0.22406 0.51572 0.25596 0.51015 0.25024 0.51545 0.25160 0.51540 0.25248 0.50681 0.27339 0.50859 0.24235 0.50880 0.26585 0.51540 0.25150 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.165007 -0.259615 -0.267676 -0.227917 -0.167205 -0.143306 -0.289649 -0.427493 -0.439713 0.141023 -0.403636 0.120888 0.238752 -0.685139 0.262878 -0.354133 -0.376277 -0.257974 -0.234741 -0.223639 -0.664839 -0.228763 0.299581 0.275599 0.253795 0.222817 0.227447 0.269054 0.256193 0.193459 0.229870 0.232890 0.216499 0.252193 0.263472 0.228318 0.239608 0.232949 0.232121 0.219807 0.249061 0.225349 0.233100 0.00000 -2.62745764e-01 1.18086663e+00 -1.81588781e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6678 3.0015 -4.6155 5.5460 -110.3221 -132.2303 -133.3385 7.4005 1.7261 4.5757 14.9749 -6.9333 -8.0415 7.4005 1.7261 4.5757 -35.6561 -21.0876 23.1768 11.9673 59.8888 -15.0516 1.5864 -12.6233 -3.0938 18.5381 -7554.3865 -2330.2496 -549.7921 11.5481 -224.6035 170.5991 -102.1331 -32.6493 -135.1432 -1868.4258 -1709.2233 -489.5392 13.2351 35.4010 5.4860 0 -1014.7712437 4.826E-9 2.495E-5 11.1334504,-5.1547615,-5.9786889,5.5020778,1.2832913,3.4019384 C01 [X(C17H21N1O4)] -0.2627458 1.1808666 -1.8158878 @ -0.000021093 -0.000008433 0.000007856 -0.000063846 -0.000021887 -0.000012823 -0.000001710 0.000061088 -0.000047647 -0.000010562 -0.000022731 -0.000033793 -0.000054159 -0.000083619 -0.000011351 0.000039459 0.000108654 0.000046503 -0.000070235 0.000003510 0.000015483 0.000004583 0.000019453 -0.000020399 0.000014608 -0.000026083 0.000007312 0.000050128 0.000019945 -0.000027325 -0.000034738 -0.000041450 -0.000020845 -0.000002985 -0.000003851 0.000077142 0.000083477 0.000043045 0.000042356 -0.000004592 -0.000005203 0.000003012 0.000015599 -0.000050903 -0.000020702 0.000024777 0.000024095 0.000010532 -0.000007780 -0.000004310 0.000002168 0.000027635 0.000024544 -0.000009118 -0.000017251 -0.000020265 -0.000000626 -0.000000492 0.000004658 0.000017859 0.000012904 0.000027827 -0.000015381 -0.000005001 -0.000014067 -0.000007893 -0.000013520 -0.000009555 0.000002112 0.000008163 0.000001768 -0.000008575 0.000000432 -0.000005579 0.000003552 -0.000006260 -0.000001997 0.000005158 0.000008663 0.000001965 0.000001339 0.000002980 0.000004339 -0.000010071 0.000003720 -0.000007279 0.000004939 0.000005627 0.000003612 0.000014538 -0.000006341 0.000009484 -0.000002625 0.000005800 -0.000002024 -0.000000102 -0.000006054 0.000002555 0.000006624 0.000005684 -0.000009593 -0.000007224 0.000001235 -0.000000431 0.000000702 -0.000001241 0.000000434 -0.000008353 0.000003181 0.000007385 -0.000003800 0.000008989 -0.000008170 -0.000001161 -0.000003307 -0.000011219 0.000002321 0.000001765 -0.000000863 -0.000004058 -0.000002544 -0.000000651 -0.000005375 0.000001032 0.000008162 0.000003641 0.000003272 -0.000016360 0.000004098 282.1861999999998 AuxInfo=1/0/N:14,21,11,18,22,19,20,16,17,8,9,15,7,6,10,12,13,5,1,3,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:43O1OO1O1NCCCCC3CC3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s8;s1s6s7;s6;s3s5;s2s4s7;s11;s12;s15;s15;s2;s16;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s14;s14;s14;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264853 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:14,21,11,18,22,19,20,16,17,8,9,15,7,6,10,12,13,5,1,3,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:43O1OO1O1NCCCCC3CC3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s8;s1s6s7;s6;s3s5;s2s4s7;s11;s12;s15;s15;s2;s16;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s14;s14;s14;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16072.inp" -scrdir="/scratch/" chk=000264853-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 000264853 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000105 0.091606 0.026286 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.686150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.9216255232 262 612 262 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 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 0 282.1861999999998 AuxInfo=1/0/N:14,21,11,18,22,19,20,16,17,8,9,15,7,6,10,12,13,5,1,3,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:43O1OO1O1NCCCCC3CC3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s8;s1s6s7;s6;s3s5;s2s4s7;s11;s12;s15;s15;s2;s16;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s14;s14;s14;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.187261 0.000000 4.804180 7.267093 0.000000 3.437715 2.336689 6.879273 0.000000 3.557150 5.276066 2.328144 4.856852 0.000000 2.434445 4.600226 2.740536 4.683176 1.488998 0.000000 2.460153 2.391700 5.096657 2.469560 2.942065 2.623245 0.000000 3.617995 3.698098 4.790794 2.940660 2.488097 3.002626 1.552005 0.000000 4.145483 4.893450 3.679814 4.419821 1.479803 2.522151 2.540928 1.538735 0.000000 1.254218 3.179292 4.140484 3.319563 2.486410 1.537429 1.548162 2.549983 2.924022 0.000000 3.347297 5.020399 3.355121 5.702543 2.536288 1.563621 3.355211 3.912184 3.225834 2.562392 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5.874539 6.453553 5.102816 4.408892 6.501250 6.916524 3.851077 7.372993 8.327778 2.455788 1.412151 2.826312 9.796988 0.000000 8.260033 9.898108 4.307105 8.866991 4.891415 6.231021 7.520431 6.343552 5.138325 7.319368 6.860302 3.815104 8.741709 8.267589 2.454014 2.826383 1.411012 11.195428 2.448122 0.000000 5.524348 2.493285 9.614378 3.363927 7.503463 7.022697 4.574407 5.464897 6.858513 5.590394 7.456848 8.863469 3.252153 7.536302 9.590360 9.244009 10.911885 1.530721 10.278707 11.794282 0.000000 8.399381 9.817063 5.061235 8.501712 5.209074 6.630660 7.512302 6.187785 5.242134 7.480911 7.475564 4.341841 8.564115 8.911553 2.837395 2.449262 2.449081 11.013365 1.414432 1.415230 11.508289 0.000000 2.551187 5.298458 2.341152 5.259688 2.099519 1.103782 3.514936 3.897618 3.420720 2.148181 2.166972 2.517685 4.638483 2.782912 3.967696 4.662858 4.978956 6.544935 6.054309 6.301860 7.729678 6.760058 0.000000 3.043672 2.430407 5.464313 3.284955 3.356546 2.922655 1.109810 2.186829 2.818512 2.139012 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6.113854 6.625711 4.817558 4.166111 4.484648 5.614394 6.550933 7.390441 6.970925 4.338421 0.000000 4.404345 2.055614 8.975867 3.772307 7.170106 6.289829 4.394704 5.733205 6.923134 4.845024 6.587447 8.489784 3.267334 6.258553 9.501448 9.403269 10.809259 1.101353 10.618345 11.876424 2.198665 11.792659 6.809728 4.367204 6.002164 5.852732 6.981525 7.854175 7.692489 6.363831 6.775043 5.211365 6.850589 8.516273 11.069747 0.000000 4.046979 2.121729 8.538763 2.468669 6.698878 6.043872 4.009668 5.082016 6.450877 4.507237 6.753238 7.950871 2.565755 6.705784 8.793186 8.469903 10.175202 1.103668 9.596841 11.127108 2.191561 10.869734 6.492716 4.415921 5.032287 5.249832 6.782007 7.252943 7.816054 6.637655 7.102605 5.779240 7.504891 7.481901 10.584586 1.808651 0.000000 7.773008 8.852715 5.693285 7.162034 5.164684 6.537910 6.773437 5.373949 4.963019 6.954893 7.678914 4.734121 7.502888 9.065274 3.446380 2.175007 3.921611 9.857034 1.095524 3.442123 10.240647 2.180768 6.744120 7.488005 4.773229 5.637607 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9.606838 11.259712 1.102827 10.865657 7.720734 4.582927 5.124510 4.640879 6.669324 7.096001 8.580799 7.106326 8.507609 7.024580 8.520489 7.728480 10.993161 3.111290 2.515404 9.483165 12.293405 1.788308 0.000000 5.909278 2.727603 9.798507 4.039399 7.649129 7.164367 4.730921 5.629364 6.908143 5.836754 7.384048 9.040683 3.656129 7.453653 9.788550 9.537313 11.048543 2.184548 10.579704 11.951608 1.103786 11.739356 7.963032 4.489310 6.035408 5.254593 6.817888 7.655775 8.432622 6.810591 8.218981 6.547817 7.927093 8.690739 11.415582 2.553597 3.108738 10.605095 12.934077 1.789322 1.797047 0.000000 9.438256 10.760565 6.128743 9.350604 6.285415 7.716181 8.491342 7.112658 6.234436 8.526250 8.557702 5.437218 9.485437 10.002285 3.933081 3.441965 3.441900 11.919573 2.180444 2.181655 12.343917 1.095686 7.847115 9.020635 6.772555 7.379196 6.850045 5.250588 8.148221 8.666884 10.105908 10.551913 10.624426 4.345575 4.354349 12.736354 11.757044 2.513198 2.513105 13.304340 11.645688 12.583047 0.000000 C17H21NO4 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 0 282.1861999999998 AuxInfo=1/0/N:14,21,11,18,22,19,20,16,17,8,9,15,7,6,10,12,13,5,1,3,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:43O1OO1O1NCCCCC3CC3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s8;s1s6s7;s6;s3s5;s2s4s7;s11;s12;s15;s15;s2;s16;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s14;s14;s14;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5154576 0.1397983 0.1170762 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= 15225 NPrTT= 77553 LenC2= 12910 LenP2D= 40405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.02D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.28031512802 -1013.99615444816 0.284160679855 -1014.55783307291 -0.561678624751 -1014.57858506056 -0.020751987649 -1014.75624763419 -0.177662573625 -1014.76891311964 -0.012665485448 -1014.77078603475 -0.001872915111 -1014.77114492343 -0.000358888680 -1014.77118299768 -0.000038074254 -1014.77119062649 -0.000007628806 -1014.77116401612 0.000026610364 -1014.77116382048 0.000000195646 -1014.77116440693 -0.000000586456 -1014.77116450940 -0.000000102470 -1014.77116455332 -0.000000043921 -1014.77116455595 -0.000000002630 -1014.77116455606 -0.000000000105 -1014.77116455607 -0.000000000007 -1014.77116455609 -0.000000000021 -1014.77116456 19 1.009829979523e+03 -5.949012141832e+03 2.133489372230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630126. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.63D+02 6.56D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.85D+02 3.95D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.48D-01 6.04D-02. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.81D-04 7.17D-04. 83 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.30D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.39D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.34D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 606 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.076 -13.535 202.855 8.246 2.982 133.038 405.104 -14.677 387.914 22.713 8.747 253.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4301.900S Mon Mar 5 22:37:21 2018 -18.81054 -18.77517 -18.76672 -18.73678 -14.04226 -10.03601 -10.00817 -10.00432 -9.95904 -9.95272 -9.95214 -9.94284 -9.92856 -9.92466 -9.92133 -9.91959 -9.91900 -9.91747 -9.91682 -9.91129 -9.89793 -9.88836 -1.01272 -0.97306 -0.95066 -0.93605 -0.86799 -0.78903 -0.75775 -0.73194 -0.70727 -0.69632 -0.68678 -0.67492 -0.64347 -0.60009 -0.58265 -0.57400 -0.55894 -0.55769 -0.52159 -0.51169 -0.48806 -0.47955 -0.47282 -0.45353 -0.43910 -0.42898 -0.42482 -0.41893 -0.41068 -0.40447 -0.40296 -0.39746 -0.39482 -0.38708 -0.38425 -0.37719 -0.36398 -0.35879 -0.35560 -0.34753 -0.34397 -0.34363 -0.33367 -0.33018 -0.32656 -0.32379 -0.31874 -0.31312 -0.31179 -0.30932 -0.29860 -0.29604 -0.26095 -0.24059 -0.23845 -0.23508 -0.22985 -0.20852 -0.19932 -0.08683 -0.07045 -0.05419 -0.04944 -0.00972 0.04865 0.05907 0.06883 0.07957 0.08195 0.08970 0.09631 0.10037 0.10506 0.10853 0.11048 0.12114 0.12419 0.12846 0.13134 0.13430 0.14192 0.14364 0.14952 0.15457 0.15512 0.15766 0.16206 0.17001 0.17514 0.17837 0.18590 0.18750 0.19343 0.19522 0.19738 0.19965 0.20350 0.21189 0.21933 0.23060 0.23262 0.24532 0.25046 0.25384 0.25979 0.26606 0.27156 0.27532 0.27884 0.28052 0.28199 0.28671 0.29077 0.29737 0.30452 0.31482 0.32075 0.32780 0.33448 0.34069 0.34698 0.35024 0.35912 0.36369 0.37056 0.37786 0.37982 0.38733 0.39126 0.39308 0.40247 0.41048 0.41560 0.42083 0.43395 0.43571 0.44127 0.44930 0.46000 0.46819 0.47082 0.47798 0.49241 0.50062 0.50574 0.51204 0.51764 0.52760 0.53744 0.55245 0.56693 0.57218 0.58488 0.60361 0.60858 0.61627 0.62648 0.64995 0.67386 0.68341 0.69578 0.71067 0.72464 0.74173 0.74790 0.77478 0.79215 0.80118 0.81397 0.82554 0.84358 0.85773 0.86916 0.87218 0.88119 0.89289 0.90297 0.91001 0.92000 0.93347 0.94755 0.96272 0.97130 0.98471 0.99805 1.00858 1.01338 1.02699 1.02924 1.04988 1.07504 1.08080 1.08790 1.09440 1.10718 1.11260 1.12376 1.14223 1.14870 1.15216 1.15821 1.17101 1.19832 1.21391 1.24014 1.24793 1.25445 1.28984 1.32907 1.35693 1.40997 1.47343 1.50819 1.54930 1.67470 1.69107 1.71622 1.76684 22.29499 22.38893 22.48392 22.49037 22.49965 22.54402 22.54625 22.57450 22.58479 22.60861 22.62158 22.64664 22.65079 22.66021 22.66813 22.67883 22.76709 31.51858 41.50675 41.53381 41.55391 41.56939 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.164978 -0.259618 -0.267632 -0.227917 -0.167426 -0.142262 -0.289954 -0.427094 -0.439775 0.140752 -0.403660 0.120943 0.238776 -0.685346 0.262800 -0.354269 -0.376284 -0.258077 -0.234707 -0.223648 -0.664763 -0.228758 0.299384 0.275646 0.253710 0.222750 0.227410 0.269059 0.256126 0.193407 0.229890 0.232914 0.216526 0.252289 0.263482 0.228339 0.239640 0.232939 0.232109 0.219798 0.249042 0.225335 0.233100 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 O O O O N C C C C C C C C C C C C C C C C C -0.164978 -0.259618 -0.267632 -0.227917 -0.167426 0.157122 -0.014308 0.049366 0.056694 0.140752 0.045873 0.120943 0.238776 -0.006017 0.262800 -0.101980 -0.112802 0.209901 -0.001767 0.008462 0.029412 0.004343 0.00000 -3.01591568e-01 -8.97995242e-01 1.96562800e+00 2.68076189e+02 -1.35354396e+01 2.02854777e+02 8.24582324e+00 2.98202139e+00 1.33037946e+02 -10.2618 -6.4389 -0.0009 -0.0008 -0.0006 6.1151 18.8825 26.5567 39.0158 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 18.7179 26.5503 38.9551 43.8642 53.6347 54.1692 75.0130 81.9088 91.0660 108.0628 148.1317 150.9040 169.6356 195.7790 200.8860 222.1560 230.4236 236.1715 284.4785 301.8943 317.9342 339.8728 369.2577 398.7262 406.3293 413.4621 463.1162 471.2143 494.0587 510.6407 589.8163 613.5577 621.5572 630.3667 664.8316 694.3715 701.9050 707.5730 729.5785 776.8656 785.8878 788.5540 811.8426 821.5258 858.8413 870.2936 883.6537 917.8188 934.7343 961.0991 982.9151 984.9712 989.5322 1001.6569 1010.1809 1025.6413 1030.6364 1033.4313 1055.4448 1079.5003 1088.3140 1095.0822 1096.1238 1115.7369 1149.1742 1158.5544 1164.1151 1173.9536 1176.2005 1187.2029 1198.2426 1237.9486 1244.7429 1275.0723 1277.9072 1286.1031 1292.1997 1309.1622 1316.0078 1336.6295 1346.4466 1358.4538 1360.0994 1379.4934 1391.1347 1392.8672 1400.8011 1432.4334 1458.6369 1463.3824 1463.8854 1464.7872 1475.7502 1477.2370 1481.1499 1482.0802 1484.6731 1545.9339 1588.8964 1609.1850 1625.0251 1646.8740 2947.1661 2981.7756 2984.0292 2987.2747 2993.0143 3009.7219 3035.1792 3044.9477 3059.0698 3075.1667 3083.5171 3087.4594 3087.9982 3095.3360 3100.9890 3122.4889 3125.0600 3133.4817 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