Gaussian 09 GINC-KIMIK2031 CBGUSER 000288172 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 180.16049999999996 0 1 AuxInfo=1/0/N:15,12,13,9,11,14,8,5,6,4,10,1,7,2,3/E:(2,3)/CRV:6.3,11.3/rA:39CCCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1s2;s2;s3s5;s3;s3;s2;s7;s8;s7;s7;s10s11;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29763.inp" -scrdir="/scratch/" chk=000288172.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 000288172 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 2 3 4 16 4 5 9 6 7 8 17 18 6 19 20 21 22 10 12 13 11 23 24 25 26 27 14 15 14 28 29 30 31 32 33 34 35 36 37 38 39 1.5371 1.5372 1.5245 1.0875 1.5235 1.5298 1.4998 1.5633 1.5689 1.5517 1.0858 1.0853 1.5452 1.1016 1.103 1.0995 1.1046 1.53 1.5466 1.539 1.5329 1.1072 1.1059 1.0971 1.0974 1.0974 1.3409 1.4999 1.4964 1.1092 1.1112 1.0948 1.0963 1.0931 1.0961 1.0939 1.0964 1.0889 1.0972 1.0988 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 3 3 4 1 1 4 4 5 1 1 1 6 6 7 1 1 2 2 17 2 2 2 6 6 19 3 3 3 5 5 21 3 3 3 10 10 12 3 3 3 11 11 23 2 2 2 25 25 26 7 7 14 8 8 8 14 14 28 7 7 7 30 30 31 7 7 7 33 33 34 10 10 11 10 10 10 37 37 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 3 16 4 16 16 5 9 5 9 9 6 7 8 7 8 8 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 10 12 13 12 13 13 11 23 24 23 24 24 25 26 27 26 27 27 14 15 15 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 37 38 39 38 39 39 108.4925 122.9099 121.1112 115.1606 117.9383 108.0387 123.5702 115.3206 120.8579 116.7683 104.0265 114.2393 107.9475 113.0514 108.2627 109.0089 118.2081 121.0076 119.4962 119.4816 110.3501 106.0006 111.3497 110.5194 111.5342 110.8562 106.6496 107.3084 111.7446 110.0505 111.3935 110.0661 106.3024 109.8918 110.0616 110.6419 106.8657 110.8139 108.4831 112.7019 109.11 109.4416 109.4788 109.7615 106.1319 111.996 111.0936 111.3059 107.2922 107.1631 107.7637 122.8242 117.2319 119.9069 113.2304 109.4851 109.8526 109.6409 108.76 105.5868 111.1353 111.1952 111.759 107.1653 107.4137 107.9603 111.1116 111.8912 111.0787 107.6724 107.6756 107.2046 124.5627 121.273 114.1576 112.4482 110.7722 111.6957 107.0818 107.0295 107.547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 16 16 2 2 2 4 4 4 16 16 16 3 3 16 16 5 5 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 19 19 19 20 20 20 3 3 12 12 13 13 3 3 3 10 10 10 13 13 13 3 3 3 10 10 10 12 12 12 3 3 3 23 23 23 24 24 24 7 7 15 15 7 7 7 14 14 14 8 8 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 2 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 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 5 9 5 9 6 7 8 6 7 8 6 7 8 17 18 17 18 17 18 17 18 6 19 20 6 19 20 6 19 20 25 26 27 25 26 27 25 26 27 5 21 22 5 21 22 5 21 22 10 12 13 10 12 13 10 12 13 11 23 24 11 23 24 11 23 24 3 21 22 3 21 22 3 21 22 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 28 29 14 28 29 14 28 29 11 36 11 36 37 38 39 37 38 39 10 36 10 36 10 36 -6.5069 135.1777 -145.1359 -3.4512 19.3668 143.0837 -95.4959 -45.8101 77.9069 -160.6728 161.5575 -74.7256 46.6948 -155.817 -14.2991 -3.9143 137.6036 155.3513 14.2022 5.6841 -135.465 -9.3906 -130.862 110.794 55.0101 -66.4613 175.1947 -154.0395 84.4891 -33.8549 40.2946 160.2563 -79.6489 -31.7763 88.1854 -151.7198 178.9739 -61.0644 59.0304 -25.2316 -147.6185 94.5238 -149.7166 87.8964 -29.9612 89.4076 -32.9794 -150.837 69.5475 -173.0263 -53.1436 -171.7369 -54.3108 65.572 -51.2855 66.1406 -173.9766 -65.0242 173.1397 57.4097 -177.0589 61.105 -54.625 59.5884 -62.2477 -177.9777 21.6353 144.2401 -98.1101 142.988 -94.4072 23.2426 -98.3297 24.2751 141.9249 24.8162 -157.3991 -94.5827 83.202 147.4057 -34.8097 -174.9805 -55.6875 65.0351 -55.6913 63.6017 -175.6758 63.8361 -176.8709 -56.1484 70.4222 -169.1903 -49.4212 -51.7303 68.6572 -171.5737 -168.7525 -48.365 71.4041 -37.2804 -159.9554 84.5273 84.3469 -38.3281 -153.8454 -159.5344 77.7906 -37.7267 -2.6677 178.3295 179.6046 0.6019 -164.368 75.8549 -44.0092 13.4845 -106.2927 133.8433 8.4447 -172.4895 131.0332 -49.901 -113.9729 65.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9226 LenP2D= 31239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00295 0.00355 0.00481 0.00633 0.00685 0.00790 0.01032 0.01108 0.01234 0.01561 0.01691 0.01856 0.02706 0.02896 0.03070 0.03137 0.03405 0.03546 0.04357 0.04612 0.04868 0.05028 0.05181 0.05320 0.05352 0.05403 0.05491 0.05516 0.05596 0.05725 0.05759 0.05800 0.06285 0.06710 0.07049 0.07136 0.07181 0.07202 0.07549 0.08177 0.08324 0.09028 0.09332 0.09412 0.10020 0.10532 0.11101 0.11717 0.12382 0.14223 0.15435 0.15531 0.15938 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16074 0.16131 0.16166 0.17085 0.17441 0.19730 0.20655 0.22012 0.22107 0.25034 0.25957 0.26725 0.26848 0.27346 0.27949 0.28199 0.28700 0.29065 0.29244 0.29286 0.31423 0.31874 0.32317 0.32445 0.32627 0.32667 0.32993 0.33118 0.33286 0.33343 0.33557 0.33596 0.33866 0.33871 0.33968 0.33984 0.33992 0.34026 0.34111 0.34163 0.34225 0.34391 0.34427 0.34762 0.34908 0.35123 0.35281 0.35648 0.54586 RFO step: Lambda=-5.07480213D-07. 1 2 3 0.00101520 0.00000114 0.00000000 0.00000147 0.00000099 0.00000099 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.92186 2.92303 2.91758 2.06878 2.89986 2.90854 2.87107 2.96395 2.99937 2.95377 2.07058 2.06764 2.94521 2.09207 2.09373 2.08753 2.08955 2.93185 2.95633 2.94244 2.91465 2.09220 2.09059 2.08976 2.09299 2.09321 2.57620 2.87742 2.85880 2.09595 2.09942 2.08916 2.08529 2.08903 2.08408 2.08757 2.08789 2.07969 2.08665 2.09130 2.09329 1.90322 2.09442 2.10837 2.05548 2.02819 1.85840 2.15797 1.99168 2.10688 2.06472 1.78625 2.00905 1.87617 1.99111 1.88636 1.90671 2.02769 2.09674 2.04630 2.08101 1.98523 1.84392 1.96224 1.90516 1.95344 1.93119 1.86845 1.84547 1.95092 1.93417 1.95136 1.91825 1.86480 1.92779 1.92844 1.94062 1.88524 1.90966 1.87037 1.96939 1.90160 1.90969 1.90175 1.91629 1.86195 1.94550 1.94038 1.94150 1.87541 1.88063 1.87723 2.14386 2.05521 2.08376 1.94726 1.91832 1.92816 1.91614 1.91303 1.83785 1.92723 1.95313 1.93550 1.87694 1.87488 1.89340 1.94896 1.93125 1.93600 1.89211 1.88578 1.86699 2.18200 2.06786 2.03330 1.93251 1.95296 1.95472 1.87966 1.87886 1.86117 -0.11213 2.37061 -2.55944 -0.07670 0.42081 2.59067 -1.56379 -0.71835 1.45151 -2.70295 2.88569 -1.22764 0.90109 -2.73932 -0.23425 -0.05331 2.45176 2.75874 0.24857 0.13251 -2.37766 -0.25037 -2.38579 1.82679 0.86900 -1.26641 2.94616 -2.77464 1.37313 -0.69748 0.68344 2.77550 -1.41600 -0.58263 1.50943 -2.68208 3.09519 -1.09593 0.99575 -0.57070 -2.69794 1.50718 -2.75243 1.40352 -0.67455 1.40638 -0.72085 -2.79892 1.28876 -2.90948 -0.83487 -2.93651 -0.85157 1.22305 -0.82341 1.26153 -2.94704 -1.11679 3.05176 1.02216 -3.03314 1.13540 -0.89419 1.07440 -1.04024 -3.06984 0.51830 2.64525 -1.57009 2.65934 -1.49689 0.57096 -1.54151 0.58544 2.65329 0.33278 -2.83748 -1.77809 1.33484 2.47460 -0.69565 -3.07068 -0.98049 1.13633 -0.96021 1.12997 -3.03639 1.09569 -3.09731 -0.98049 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-0.00101 -0.00040 -0.00075 -0.00072 0.00000 -0.00035 -0.00032 0.00043 -0.00045 -0.00028 0.00032 -0.00057 -0.00039 -0.00017 -0.00105 -0.00087 -0.00022 -0.00085 -0.00075 -0.00069 -0.00132 -0.00121 -0.00089 -0.00152 -0.00142 0.00028 -0.00052 0.00028 -0.00051 0.00022 -0.00057 0.00039 0.00027 0.00028 0.00021 0.00009 0.00011 0.00052 0.00040 0.00042 0.00035 0.00020 0.00043 0.00030 0.00016 0.00039 0.00049 0.00035 0.00058 -0.00020 -0.00050 -0.00057 0.00031 0.00001 -0.00006 0.00077 0.00047 0.00041 -0.00081 -0.00040 0.00000 0.00041 0.00124 0.00140 0.00143 0.00047 0.00063 0.00066 0.00074 0.00033 0.00086 0.00046 0.00085 0.00044 2.92171 2.92258 2.91725 2.06889 2.89966 2.90863 2.87105 2.96405 2.99953 2.95331 2.07071 2.06773 2.94511 2.09216 2.09373 2.08773 2.08946 2.93168 2.95603 2.94217 2.91456 2.09225 2.09073 2.08983 2.09308 2.09324 2.57605 2.87724 2.85881 2.09587 2.09960 2.08932 2.08529 2.08914 2.08414 2.08764 2.08791 2.07968 2.08677 2.09132 2.09335 1.90308 2.09442 2.10841 2.05538 2.02837 1.85854 2.15803 1.99184 2.10666 2.06468 1.78653 2.00870 1.87569 1.99135 1.88640 1.90696 2.02712 2.09737 2.04655 2.08150 1.98471 1.84387 1.96202 1.90565 1.95315 1.93141 1.86831 1.84532 1.95050 1.93451 1.95132 1.91863 1.86470 1.92773 1.92866 1.94039 1.88489 1.91007 1.87040 1.96917 1.90170 1.90912 1.90251 1.91618 1.86202 1.94555 1.94046 1.94143 1.87537 1.88058 1.87727 2.14388 2.05519 2.08375 1.94745 1.91821 1.92820 1.91633 1.91261 1.83795 1.92708 1.95317 1.93542 1.87690 1.87508 1.89344 1.94895 1.93104 1.93612 1.89212 1.88565 1.86722 2.18189 2.06800 2.03327 1.93255 1.95266 1.95487 1.87966 1.87891 1.86123 -0.11214 2.37083 -2.55910 -0.07613 0.42077 2.59092 -1.56382 -0.71834 1.45181 -2.70293 2.88536 -1.22768 0.90077 -2.73894 -0.23481 -0.05266 2.45147 2.75946 0.24910 0.13343 -2.37693 -0.25030 -2.38520 1.82735 0.86908 -1.26582 2.94672 -2.77482 1.37347 -0.69717 0.68024 2.77233 -1.41912 -0.58567 1.50642 -2.68503 3.09231 -1.09879 0.99294 -0.57062 -2.69747 1.50782 -2.75225 1.40408 -0.67381 1.40606 -0.72079 -2.79869 1.28807 -2.91052 -0.83588 -2.93691 -0.85232 1.22232 -0.82341 1.26118 -2.94736 -1.11636 3.05131 1.02189 -3.03283 1.13484 -0.89458 1.07423 -1.04129 -3.07071 0.51808 2.64440 -1.57083 2.65866 -1.49821 0.56974 -1.54240 0.58392 2.65186 0.33306 -2.83799 -1.77781 1.33433 2.47482 -0.69622 -3.07029 -0.98023 1.13661 -0.96000 1.13006 -3.03629 1.09622 -3.09691 -0.98007 1.12441 -3.04956 -0.98008 -1.00980 1.09942 -3.11428 -3.04951 -0.94029 1.12918 -0.74754 -2.87765 1.38480 1.36752 -0.76259 -2.78333 -2.88183 1.27125 -0.74949 -0.01863 3.13150 -3.13030 0.01982 -3.00979 1.17646 -0.91232 0.10340 -1.99353 2.20087 0.21838 -2.93159 2.34956 -0.80041 -1.92291 1.21031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000028 0.005856 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029984e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 2 3 4 16 4 5 9 6 7 8 17 18 6 19 20 21 22 10 12 13 11 23 24 25 26 27 14 15 14 28 29 30 31 32 33 34 35 36 37 38 39 1.5462 1.5468 1.5439 1.0948 1.5345 1.5391 1.5193 1.5685 1.5872 1.5631 1.0957 1.0942 1.5585 1.1071 1.108 1.1047 1.1057 1.5515 1.5644 1.5571 1.5424 1.1071 1.1063 1.1059 1.1076 1.1077 1.3633 1.5227 1.5128 1.1091 1.111 1.1055 1.1035 1.1055 1.1028 1.1047 1.1049 1.1005 1.1042 1.1067 1.1077 -DE/DX = -0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 3 3 4 1 1 4 4 5 1 1 1 6 6 7 1 1 2 2 17 2 2 2 6 6 19 3 3 3 5 5 21 3 3 3 10 10 12 3 3 3 11 11 23 2 2 2 25 25 26 7 7 14 8 8 8 14 14 28 7 7 7 30 30 31 7 7 7 33 33 34 10 10 11 10 10 10 37 37 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 3 16 4 16 16 5 9 5 9 9 6 7 8 7 8 8 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 10 12 13 12 13 13 11 23 24 23 24 24 25 26 27 26 27 27 14 15 15 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 36 36 37 38 39 38 39 39 109.0464 120.0016 120.8005 117.7705 116.2067 106.4784 123.6423 114.1149 120.7153 118.2995 102.3448 115.11 107.4968 114.0822 108.0803 109.2466 116.1778 120.1341 117.2444 119.233 113.7456 105.6487 112.428 109.1575 111.9238 110.6489 107.0541 105.7374 111.7796 110.8198 111.8046 109.9074 106.8452 110.4543 110.4917 111.1895 108.0165 109.4154 107.1645 112.838 108.9536 109.4174 108.9623 109.7952 106.6819 111.4688 111.1757 111.2398 107.4532 107.752 107.5574 122.8343 117.7549 119.3907 111.5697 109.9118 110.4753 109.7866 109.6083 105.3012 110.4222 111.9063 110.8959 107.5407 107.4226 108.484 111.6671 110.6523 110.9247 108.4099 108.0471 106.9706 125.0197 118.4795 116.4993 110.7244 111.8962 111.9969 107.6964 107.6508 106.6374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 16 16 2 2 2 4 4 4 16 16 16 3 3 16 16 5 5 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 19 19 19 20 20 20 3 3 12 12 13 13 3 3 3 10 10 10 13 13 13 3 3 3 10 10 10 12 12 12 3 3 3 23 23 23 24 24 24 7 7 15 15 7 7 7 14 14 14 8 8 28 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 2 2 2 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 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 5 9 5 9 6 7 8 6 7 8 6 7 8 17 18 17 18 17 18 17 18 6 19 20 6 19 20 6 19 20 25 26 27 25 26 27 25 26 27 5 21 22 5 21 22 5 21 22 10 12 13 10 12 13 10 12 13 11 23 24 11 23 24 11 23 24 3 21 22 3 21 22 3 21 22 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 28 29 14 28 29 14 28 29 11 36 11 36 37 38 39 37 38 39 10 36 10 36 10 -6.4244 135.8262 -146.645 -4.3944 24.1107 148.4342 -89.5987 -41.1582 83.1654 -154.8676 165.3381 -70.3384 51.6287 -156.9516 -13.4217 -3.0543 140.4756 158.0644 14.2422 7.5925 -136.2297 -14.3454 -136.6956 104.6671 49.7903 -72.5599 168.8028 -158.9753 78.6745 -39.9627 39.1583 159.0246 -81.1309 -33.3825 86.4838 -153.6717 177.3413 -62.7924 57.0521 -32.6989 -154.5803 86.3549 -157.7029 80.4157 -38.6491 80.5798 -41.3017 -160.3665 73.8405 -166.7011 -47.8343 -168.2498 -48.7915 70.0754 -47.178 72.2804 -168.8528 -63.9872 174.853 58.5657 -173.7864 65.0538 -51.2335 61.5583 -59.6015 -175.8888 29.6965 151.5619 -89.9593 152.3692 -85.7654 32.7134 -88.3221 33.5433 152.0221 19.0668 -162.5754 -101.8772 76.4807 141.7841 -39.8581 -175.9368 -56.178 65.1069 -55.0162 64.7426 -173.9725 62.7786 -177.4626 -56.1777 64.4042 -174.7384 -56.1792 -57.8742 62.9832 -178.4575 -174.7521 -53.8947 64.6645 -42.8195 -164.8485 79.3755 78.3354 -43.6936 -159.4696 -165.1607 72.8104 -42.9656 -1.0209 179.4443 -179.353 1.1121 -172.5188 67.3263 -52.3542 5.8976 -114.2573 126.0622 12.4697 -167.9871 134.5708 -45.886 -110.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 180.16049999999996 AuxInfo=1/0/N:15,12,13,9,11,14,8,5,6,4,10,1,7,2,3/E:(2,3)/CRV:6.3,11.3/rA:39CCCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1s2;s2;s3s5;s3;s3;s2;s7;s8;s7;s7;s10s11;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537071 0.000000 1.537196 2.494877 0.000000 1.524510 1.523522 2.666242 0.000000 2.481730 1.529759 2.503806 2.579692 0.000000 2.443718 2.455825 1.563300 2.924858 1.545233 0.000000 2.608612 3.824789 1.568944 3.432652 3.859349 2.612711 0.000000 2.498169 3.313715 1.551721 3.921282 3.255673 2.524306 2.540742 0.000000 2.676103 1.499816 3.796898 2.629557 2.579978 3.807797 5.187758 4.216899 0.000000 3.166544 4.643348 2.536928 4.205730 5.010204 3.941338 1.530003 2.883698 5.787494 0.000000 3.039830 4.187221 2.567775 4.551437 4.554517 3.915417 3.020252 1.532863 4.873555 2.512755 0.000000 3.946319 4.932628 2.553071 4.751343 4.525618 3.015642 1.546568 3.053527 6.319576 2.470996 3.712961 0.000000 3.023083 4.046498 2.555914 3.133873 4.186036 3.138159 1.539040 3.908649 5.469894 2.526458 4.395485 2.503938 0.000000 3.337299 4.779431 2.866448 4.660376 5.252574 4.379641 2.522558 2.529473 5.666576 1.340947 1.496373 3.323707 3.732553 0.000000 4.350913 5.837295 3.892488 5.094411 6.276054 5.177794 2.586640 4.381249 6.993789 1.499873 3.878530 3.256417 2.886691 2.460354 0.000000 1.087547 2.315559 2.228736 2.249552 3.449258 3.429143 3.043489 2.700734 2.977085 3.057012 2.663099 4.454196 3.580868 2.908687 4.179160 0.000000 2.251200 2.264734 3.600755 1.085787 3.540866 4.006961 4.225444 4.748895 2.850161 4.742699 5.131207 5.644962 3.783758 5.137447 5.452934 2.548119 0.000000 2.281802 2.264159 2.916654 1.085279 2.761533 2.844253 3.369010 4.378171 3.503674 4.390442 5.154625 4.521615 2.683043 5.106644 5.125789 3.135721 1.782230 0.000000 3.308067 2.186469 3.398632 2.913649 1.101586 2.202464 4.554255 4.309439 3.061811 5.827339 5.620746 5.139543 4.572045 6.217244 6.979219 4.318865 3.787080 2.797693 0.000000 3.162065 2.177103 3.083894 3.520457 1.103033 2.195010 4.556716 3.328274 2.698267 5.597843 4.660809 5.067544 5.124650 5.621803 6.970383 3.957680 4.400063 3.839519 1.768179 0.000000 3.366014 3.355701 2.219522 4.008970 2.199099 1.099473 3.114619 2.593430 4.542321 4.384735 4.099290 3.005472 3.882118 4.709427 5.661263 4.241390 5.085712 3.928819 2.790105 2.378560 0.000000 2.983657 3.028615 2.201831 3.030893 2.186112 1.104581 2.664598 3.437290 4.467241 4.160534 4.713698 2.946718 2.681738 4.888845 5.159611 4.017605 4.084959 2.545712 2.365362 3.031635 1.763732 0.000000 3.460210 4.174876 2.181439 4.774354 3.762250 2.752663 2.780538 1.107204 5.144997 3.226682 2.169667 2.680905 4.230601 2.984806 4.638725 3.766808 5.683000 5.054527 4.728333 3.741635 2.398503 3.567499 0.000000 2.704075 3.039372 2.184751 4.039102 2.930301 2.702882 3.505533 1.105877 3.634688 3.920080 2.172307 4.027688 4.727141 3.448242 5.418767 2.920287 4.839268 4.621329 4.017775 2.679643 2.703435 3.773291 1.768977 0.000000 2.882496 2.164600 4.254662 2.780449 3.526570 4.576423 5.491068 4.672019 1.097051 5.855050 5.012859 6.781978 5.697845 5.669598 6.941623 2.834878 2.602594 3.782398 4.010865 3.747244 5.391146 5.179759 5.701086 4.201465 0.000000 3.562303 2.153672 4.607624 3.136215 2.869878 4.307775 5.978324 5.138475 1.097363 6.721327 5.921057 7.044584 6.093987 6.699271 7.889749 3.991478 3.279355 3.808753 2.966303 2.949513 5.015653 4.830783 5.984321 4.517318 1.767318 0.000000 3.125550 2.156322 3.989960 3.506145 2.858126 4.025977 5.490213 4.000129 1.097378 6.004611 4.636568 6.492073 6.038881 5.673954 7.326358 3.296983 3.831587 4.379412 3.511158 2.557833 4.539547 4.875685 4.876313 3.191181 1.765863 1.772919 0.000000 4.105078 5.134625 3.494825 5.625623 5.352654 4.682008 3.867063 2.171257 5.715801 3.277514 1.109227 4.224291 5.329376 2.141337 4.520291 3.732089 6.220709 6.215039 6.434309 5.288721 4.640081 5.522418 2.373350 2.626778 5.889928 6.751344 5.314116 0.000000 2.934943 3.968327 3.025192 4.398367 4.639605 4.350778 3.717053 2.177472 4.350371 3.179020 1.111216 4.658030 4.897389 2.131539 4.447737 2.259505 4.798022 5.190560 5.709117 4.702084 4.684294 5.200387 3.055550 2.381621 4.313209 5.438904 4.072343 1.768495 0.000000 4.783728 5.877511 3.515775 5.506459 5.556658 4.055142 2.193472 4.000443 7.277910 2.681470 4.384801 1.094750 2.785666 3.672893 2.946862 5.188423 6.309903 5.201063 6.115186 6.147649 4.069353 3.835132 3.613664 5.031180 7.661190 8.013654 7.497734 4.821055 5.350456 0.000000 4.253420 5.208296 2.770280 5.301501 4.735983 3.281825 2.195417 2.669935 6.472435 2.748610 3.291233 1.096332 3.473335 3.172724 3.725277 4.652037 6.216108 5.238123 5.478188 5.052964 2.988766 3.520625 1.982695 3.619467 6.971638 7.254768 6.459306 3.546924 4.342493 1.763195 0.000000 4.244663 4.936518 2.852998 4.813409 4.246191 2.712361 2.200017 3.538733 6.370660 3.446479 4.507827 1.093084 2.731743 4.311333 4.199451 4.959828 5.787523 4.406229 4.672453 4.806200 2.574691 2.390182 3.100577 4.334317 6.962861 6.954667 6.583720 5.034139 5.396289 1.763393 1.770830 0.000000 2.787811 3.866001 2.894819 2.670578 4.386161 3.662445 2.187543 4.251505 5.151901 2.723502 4.521489 3.466360 1.096113 3.803042 2.944274 3.161512 3.044461 2.369503 4.769740 5.364666 4.565149 3.327592 4.803847 4.982311 5.185680 5.787003 5.830728 5.547346 4.794471 3.733520 4.335994 3.788544 0.000000 4.087241 5.138972 3.516222 4.173360 5.210984 4.057445 2.195634 4.726932 6.560576 2.867397 5.086978 2.672723 1.093940 4.195303 2.708309 4.548978 4.730284 3.636489 5.536170 6.136082 4.658920 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17422 0.81405 0.72465 0.59934 0.85272 0.90168 0.90270 0.04675 0.17070 0.11485 1.17424 0.81412 0.73176 0.41671 0.85792 0.89076 0.86760 -0.06097 0.00098 -0.07466 1.17438 0.81387 0.72290 0.54105 0.86356 0.86087 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0.52124 0.21097 0.51733 0.24552 0.52040 0.25412 0.51620 0.26939 0.51675 0.26943 0.51903 0.25345 0.51883 0.26976 0.51719 0.27168 0.51665 0.26101 0.51435 0.27054 0.51446 0.26822 0.51460 0.27095 0.51231 0.27993 0.51251 0.27168 0.51640 0.27040 0.51711 0.25270 0.51844 0.25016 0.51595 0.24212 0.51768 0.26935 0.51802 0.27360 0.52219 0.26105 0.51440 0.25623 0.51271 0.25874 0.51478 0.26802 -0.1491 -0.0253 -0.1383 0.2049 -94.5862 -92.4133 -93.4049 0.4095 0.8740 -0.1738 -1.1181 1.0548 0.0632 0.4095 0.8740 -0.1738 0.8821 -7.8112 3.2027 1.0290 -0.8213 2.8378 -3.7631 -4.0518 -0.4314 -0.2133 -2502.7402 -959.4442 -743.9454 -32.2952 30.3378 -45.3079 -2.4729 -1.4817 6.6605 -567.2615 -545.6211 -289.5815 -4.7480 6.1166 -10.4394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,12,13,9,11,14,8,5,6,4,10,1,7,2,3/E:(2,3)/CRV:6.3,11.3/rA:39CCCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1s2;s2;s3s5;s3;s3;s2;s7;s8;s7;s7;s10s11;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546179 0.000000 1.546802 2.518771 0.000000 1.543919 1.534539 2.687374 0.000000 2.471775 1.539135 2.493015 2.579479 0.000000 2.426937 2.468211 1.568457 2.861808 1.558536 0.000000 2.644892 3.899513 1.587196 3.526493 3.916107 2.647805 0.000000 2.507906 3.268780 1.563070 3.929584 3.140140 2.534750 2.568649 0.000000 2.702187 1.519305 3.841602 2.654198 2.625723 3.869244 5.262584 4.186229 0.000000 3.271400 4.749951 2.578241 4.403983 5.061458 3.988588 1.551469 2.892846 5.877997 0.000000 3.042584 4.117369 2.587177 4.584087 4.436302 3.933439 3.073393 1.542364 4.772003 2.552275 0.000000 3.986886 4.985549 2.589419 4.784558 4.542919 3.022070 1.564422 3.167306 6.397715 2.521084 3.896397 0.000000 3.035685 4.174841 2.594270 3.242409 4.369869 3.244289 1.557071 3.948796 5.581369 2.537239 4.414480 2.511900 0.000000 3.410787 4.815506 2.898174 4.807741 5.227300 4.413345 2.561088 2.526478 5.675174 1.363266 1.512813 3.453227 3.741414 0.000000 4.525993 6.037409 3.971970 5.411548 6.412598 5.266457 2.631698 4.408673 7.176004 1.522666 3.931242 3.259383 2.941495 2.492881 0.000000 1.094750 2.298241 2.273555 2.252775 3.437506 3.446773 3.085807 2.784364 2.953524 3.179729 2.728585 4.545624 3.528022 3.027896 4.353805 0.000000 2.253189 2.257174 3.617350 1.095706 3.544494 3.953208 4.312485 4.756638 2.835629 4.951452 5.156298 5.685209 3.855094 5.292980 5.804181 2.511301 0.000000 2.297167 2.278578 2.922251 1.094151 2.750032 2.726346 3.481109 4.370851 3.537279 4.617358 5.201035 4.525507 2.877822 5.276482 5.492910 3.151709 1.833916 0.000000 3.348771 2.212406 3.439205 2.974895 1.107077 2.223310 4.702114 4.213649 3.080748 5.974822 5.535583 5.209323 4.900306 6.262600 7.242373 4.344271 3.855469 2.870553 0.000000 3.092124 2.171576 2.983509 3.511752 1.107957 2.207821 4.504608 3.065289 2.760222 5.495234 4.370728 5.003869 5.225752 5.423532 6.943385 3.877721 4.395546 3.828732 1.781192 0.000000 3.386317 3.406670 2.228476 3.962487 2.219987 1.104674 3.090766 2.653014 4.669609 4.373523 4.164868 2.932556 3.924547 4.728659 5.653121 4.316637 5.051561 3.794271 2.761534 2.433487 0.000000 2.899465 2.966271 2.217109 2.853588 2.196656 1.105742 2.763362 3.486352 4.441495 4.271993 4.771219 3.036645 2.838787 4.978273 5.324601 3.958414 3.914003 2.300881 2.419473 3.077143 1.775080 0.000000 3.471457 4.157403 2.189319 4.786593 3.682097 2.794279 2.781406 1.107142 5.145475 3.162717 2.171271 2.787811 4.274732 2.919439 4.571244 3.840103 5.694898 5.046647 4.658389 3.521982 2.478926 3.683529 0.000000 2.720262 2.961474 2.194724 4.017265 2.745244 2.684859 3.532043 1.106292 3.591156 3.948927 2.181394 4.111642 4.771443 3.465635 5.471189 3.029832 4.823459 4.564247 3.814661 2.335438 2.767075 3.765657 1.775623 0.000000 2.897169 2.181981 4.285268 2.804388 3.567090 4.615702 5.539240 4.656240 1.105855 5.937611 4.923226 6.843475 5.742459 5.682804 7.117867 2.786756 2.580977 3.820559 4.049184 3.793715 5.499747 5.116208 5.706157 4.200544 0.000000 3.593361 2.179606 4.661975 3.153919 2.939531 4.373857 6.077560 5.109265 1.107563 6.838781 5.829047 7.129474 6.253498 6.726971 8.112132 3.972651 3.260709 3.838249 2.995262 3.084055 5.140141 4.808029 5.989787 4.456772 1.784465 0.000000 3.166351 2.180500 4.047158 3.544241 2.899036 4.126505 5.560028 3.968376 1.107679 6.058282 4.502372 6.589256 6.148139 5.639115 7.451759 3.300830 3.832755 4.418970 3.497674 2.597862 4.726598 4.905130 4.879900 3.158905 1.787967 1.787126 0.000000 4.097315 5.028056 3.528058 5.640409 5.198647 4.715223 3.958032 2.185011 5.550547 3.332139 1.109127 4.486320 5.390975 2.157491 4.576086 3.781734 6.223484 6.252156 6.297648 4.938418 4.734719 5.619874 2.408861 2.606780 5.740345 6.589946 5.098079 0.000000 2.883161 3.840773 3.007523 4.365553 4.485727 4.330208 3.721344 2.193609 4.189602 3.204295 1.110965 4.789596 4.838325 2.156591 4.501035 2.265647 4.750369 5.171164 5.574439 4.405985 4.743258 5.174292 3.077036 2.428410 4.163215 5.286979 3.892574 1.764864 0.000000 4.829117 5.945420 3.554707 5.563826 5.599166 4.078566 2.208304 4.110157 7.362502 2.720747 4.571850 1.105535 2.771865 3.804640 2.909841 5.272905 6.373022 5.246648 6.229471 6.101165 4.009830 3.948346 3.709538 5.119089 7.723158 8.111969 7.594392 5.101682 5.484650 0.000000 4.335406 5.259431 2.823812 5.354030 4.697002 3.260594 2.225589 2.825282 6.561283 2.822725 3.558742 1.103488 3.498163 3.359053 3.731133 4.824764 6.289409 5.236993 5.453409 4.915125 2.879468 3.579242 2.112884 3.734010 7.069998 7.333593 6.567277 3.904836 4.575777 1.781919 0.000000 4.238065 4.957713 2.882071 4.753383 4.270803 2.717945 2.214303 3.677085 6.430532 3.495799 4.692567 1.105467 2.723469 4.436647 4.210241 5.000365 5.727310 4.288888 4.731998 4.807779 2.524324 2.460238 3.287635 4.437305 6.991211 7.016898 6.690948 5.312152 5.515072 1.782167 1.792551 0.000000 2.751998 3.944836 2.893302 2.776631 4.517784 3.713264 2.215576 4.242120 5.198766 2.783316 4.488901 3.495868 1.102848 3.812454 3.123221 3.031067 3.112648 2.612656 5.056959 5.409058 4.575031 3.392520 4.802723 4.973632 5.165538 5.886356 5.864391 5.545060 4.668657 3.766135 4.386194 3.775230 0.000000 4.098895 5.279194 3.557754 4.300171 5.425067 4.197009 2.204123 4.762683 6.676271 2.810514 5.085010 2.698538 1.104695 4.152573 2.644952 4.478278 4.819034 3.869504 5.919104 6.260377 4.728418 3.716573 4.935811 5.680871 6.794956 7.350270 7.233204 5.978733 5.600058 2.496651 3.745667 2.969834 1.790569 0.000000 3.255704 4.023682 2.816455 3.081738 3.983933 2.890413 2.207717 4.306513 5.496165 3.509014 5.075847 2.793448 1.104866 4.638890 4.010158 4.002535 3.808066 2.384593 4.290966 4.939565 3.582747 2.154115 4.578102 4.974858 5.795799 6.000687 6.137573 6.047054 5.484066 3.190461 3.799025 2.546809 1.786612 1.775834 0.000000 4.349380 5.762931 3.988422 5.711975 6.278310 5.512534 3.550500 3.521413 6.487917 2.121434 2.232817 4.353742 4.583148 1.100527 2.659791 3.779186 6.065648 6.229569 7.323850 6.434374 5.811870 6.062528 3.853709 4.376072 6.367495 7.569337 6.408550 2.507859 2.643084 4.512556 4.219161 5.394896 4.554743 4.836512 5.563210 0.000000 5.220433 6.757062 4.745218 6.224174 7.213093 6.140450 3.565312 4.900970 7.763554 2.174338 4.100597 4.142988 4.014102 2.589614 1.104207 4.857550 6.535905 6.428155 8.110482 7.646321 6.484728 6.310975 5.057107 5.939037 7.622606 8.759574 7.948063 4.559798 4.614526 3.767989 4.408577 5.165347 4.078667 3.732914 5.094785 2.279954 0.000000 4.532694 6.025697 4.278762 5.151200 6.564412 5.518767 2.986104 4.992202 7.145090 2.190901 4.569972 3.849719 2.730798 3.201624 1.106666 4.334119 5.382925 5.188130 7.310236 7.225418 6.073408 5.426905 5.312684 5.990522 6.980571 8.027805 7.566960 5.352823 4.946487 3.520595 4.521488 4.637071 2.620044 2.347983 3.802121 3.373209 1.785185 0.000000 5.197286 6.635254 4.397483 6.001976 6.795543 5.480719 2.879820 4.873355 7.889681 2.192963 4.619763 2.971456 3.112811 3.270554 1.107724 5.204902 6.499342 5.907100 7.554736 7.341758 5.721127 5.421168 4.809590 5.970200 7.938359 8.775414 8.169871 5.174070 5.341822 2.278103 3.489378 3.864036 3.591678 2.519437 4.047020 3.497002 1.785520 1.775876 0.000000 1.0008222 0.4697276 0.4335774 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= 196 196 196 197 197 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9202 LenP2D= 31063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.29D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.708335313013 -584.828804082930 -0.120468769918 -585.102746193481 -0.273942110550 -585.104347098006 -0.001600904525 -585.110413516045 -0.006066418039 -585.111021350418 -0.000607834373 -585.111041844564 -0.000020494146 -585.111043878034 -0.000002033471 -585.111402716457 -0.000358838423 -585.111403360637 -0.000000644180 -585.111403323996 0.000000036641 -585.111403392019 -0.000000068023 -585.111403394269 -0.000000002250 -585.111403394814 -0.000000000544 -585.111403394822 -0.000000000009 -585.111403394827 -0.000000000005 -585.111403395 16 5.824720039104e+02 -3.570776308180e+03 1.296204359918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86481542e-02 -9.94511598e-03 -5.44276832e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004693400 -0.000809465 -0.006769503 -0.001942663 -0.003653030 0.001361120 -0.001357366 0.001636921 -0.004532424 -0.001707277 0.009223633 0.001083959 0.000014679 0.000288266 -0.000189115 0.002978881 0.006860676 0.000839931 -0.001587159 -0.000998493 -0.003047922 -0.002981831 -0.000938790 -0.003927949 -0.003161817 -0.003782544 0.004185383 0.004770593 0.010667037 0.003265539 -0.005764150 -0.009342910 -0.002462442 0.001682721 -0.000914326 -0.003449754 0.000370922 0.001173729 0.004507623 -0.003889655 -0.015950895 -0.004156664 0.005827671 0.001984629 0.004343746 -0.002790353 -0.004004128 0.004446725 -0.002620553 -0.005928035 0.006321647 0.001414300 0.005364496 -0.004808066 -0.002718884 0.002689359 -0.000774018 -0.000859455 -0.003530650 0.000087879 0.001564502 -0.000757995 -0.003206735 -0.001045590 0.000622159 -0.000624212 -0.000840514 -0.000234998 0.000715709 -0.001176532 -0.000165393 -0.000165505 0.000880901 -0.001513710 0.005668221 -0.006240786 0.002411091 -0.000183384 -0.000932573 -0.004900644 -0.004511711 -0.000575239 -0.001265825 0.000683097 0.000222616 -0.001745016 -0.000310494 0.006490911 0.002909341 0.001835833 0.001440971 -0.002541956 -0.002617424 -0.004721986 0.006276534 -0.003303587 -0.001494898 -0.000288488 0.004020336 0.006453132 0.003269090 -0.000640607 -0.001943782 0.003617946 -0.001861755 0.007293099 -0.000677745 0.004890276 0.001918072 -0.004812385 0.000568329 -0.000510440 0.004493521 0.004350155 0.002846130 0.005268994 -0.001632238 0.015950895 0.003884942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.118857706935 -585.118895588639 -0.000037881705 -585.118895242086 0.000000346553 -585.119199210672 -0.000303968586 -585.119199298757 -0.000000088085 -585.119199441394 -0.000000142637 -585.119199610172 -0.000000168778 -585.119199613507 -0.000000003335 -585.119199613625 -0.000000000118 -585.119199613656 -0.000000000031 -585.119199613636 0.000000000020 -585.119199614 11 5.818293249453e+02 -3.548061497034e+03 1.285232323866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -9.907024 -9.901531 -9.900950 -9.892547 -9.886919 -9.886270 -9.885263 -9.882671 -9.882204 -9.880305 -9.879570 -9.879345 -9.878496 -9.874279 -9.870704 -0.798703 -0.751600 -0.694257 -0.691555 -0.659945 -0.640015 -0.610830 -0.604600 -0.588159 -0.553032 -0.532984 -0.510771 -0.478051 -0.470046 -0.437593 -0.414270 -0.410323 -0.401941 -0.385403 -0.375346 -0.373353 -0.367686 -0.356589 -0.350922 -0.347389 -0.340231 -0.331292 -0.327788 -0.322640 -0.318985 -0.312044 -0.305208 -0.296129 -0.294958 -0.288333 -0.277596 -0.262481 -0.255474 -0.243918 -0.225459 -0.210721 -0.190325 0.001191 0.075495 0.082844 0.085983 0.092854 0.097729 0.106550 0.108654 0.116166 0.122927 0.127235 0.128920 0.132942 0.135876 0.144072 0.146293 0.152704 0.156921 0.162657 0.164605 0.171987 0.173522 0.179354 0.186239 0.187891 0.194965 0.199725 0.202730 0.208834 0.213258 0.215551 0.220889 0.228636 0.231532 0.237572 0.251379 0.256576 0.259412 0.267737 0.275780 0.283397 0.292922 0.294012 0.307021 0.311575 0.318698 0.331636 0.336698 0.339812 0.347071 0.360976 0.367015 0.372981 0.383907 0.399080 0.405152 0.409606 0.417603 0.433140 0.438136 0.439785 0.442902 0.454217 0.462594 0.475401 0.481941 0.493443 0.503317 0.515309 0.516430 0.522249 0.530456 0.546763 0.556835 0.582778 0.589370 0.607879 0.626699 0.645286 0.654679 0.665100 0.727029 0.737489 0.763121 0.798320 0.815206 0.839637 0.880448 0.885066 0.914042 0.937723 0.945925 0.959413 0.981085 0.995779 1.002744 1.015451 1.041914 1.044046 1.058519 1.069157 1.086548 1.098414 1.101879 1.109713 1.130986 1.149950 1.171739 1.178373 1.193135 1.207060 1.215717 1.221236 1.241219 1.248423 1.259976 1.266615 1.273077 1.316213 1.336532 1.350747 1.373642 1.430792 1.478382 1.493113 1.515555 22.412271 22.501654 22.591208 22.610663 22.630210 22.638157 22.641659 22.666818 22.679182 22.680588 22.703633 22.715283 22.729483 22.770492 22.772772 15.959607 15.959459 15.958148 15.956332 15.955865 15.957320 15.957507 15.956314 15.956794 15.956702 15.955597 15.956686 15.955923 15.955882 15.955772 1.342476 1.370786 1.364561 1.431946 1.423486 1.383719 1.440483 1.336467 1.419924 1.345203 1.352210 1.382922 1.299656 1.244247 1.091447 0.988538 1.108287 1.073599 1.013543 1.089228 1.030074 1.034805 1.026603 1.044332 1.010873 1.102072 1.088900 1.086556 1.152620 1.122069 1.171064 1.143653 1.273632 1.162654 1.231772 1.344267 1.302600 1.354641 1.427317 1.369681 1.381430 1.196409 1.408323 1.099241 1.159739 1.032482 1.173456 1.055983 1.114737 1.120569 1.126527 1.103972 1.285866 1.115225 1.198511 1.088024 1.063143 1.006459 1.137550 1.132449 1.163404 1.193034 1.014851 1.089011 1.233210 1.122975 1.045519 1.214007 1.161074 1.238449 1.104805 1.270156 1.200159 1.145392 1.100126 1.112180 1.307735 1.399198 1.460568 1.264427 1.537292 1.499656 1.293940 1.488524 1.673187 1.506029 1.475547 1.685723 1.654391 1.513902 1.569796 1.640433 1.988847 1.826198 1.812801 2.042547 2.077010 1.969170 1.983755 2.235004 2.118212 2.272711 2.091666 1.935098 2.237781 1.796025 2.426635 2.391675 2.219256 1.717443 2.139303 2.017055 2.573051 1.997896 2.140259 1.830401 1.894296 1.904622 2.184698 2.121178 2.073277 2.029571 2.156730 2.058106 1.928371 2.234409 2.156311 2.181552 2.295681 2.904727 2.719352 3.041825 2.967912 3.053595 2.954724 2.909906 2.964274 2.964611 3.140397 2.996600 2.844128 2.822125 2.807356 2.798877 2.677380 2.613520 2.751991 2.726603 2.693536 2.732239 2.780446 2.693195 2.711686 2.753802 2.715401 2.679220 2.735980 2.652668 2.662277 2.738278 2.710445 2.829131 2.970163 2.975357 3.001415 3.279047 2.930658 3.000996 57.416955 57.420122 57.406318 57.407025 57.414053 57.393499 57.389431 57.390886 57.392696 57.387890 57.397901 57.376907 57.392893 57.404818 57.393617 5.818293249453D+02 PT2083.699S 2018-04-14T19:34:49.000+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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.301652 0.381537 0.438456 -0.635345 -0.539865 -0.593544 0.156017 -0.559795 -0.810268 0.464085 -0.469091 -0.776039 -0.788049 -0.437558 -0.860335 0.267790 0.237151 0.225482 0.214406 0.213829 0.227517 0.211404 0.211133 0.222345 0.215107 0.217322 0.214450 0.207757 0.215807 0.213202 0.230189 0.231400 0.241923 0.212974 0.208375 0.216763 0.229376 0.228548 0.217195 0.00000 -9.88627 -9.88526 -9.88267 -9.88220 -9.88030 -9.87957 -9.87935 -9.87850 -9.87428 -9.87070 -0.79870 -0.75160 -0.69426 -0.69156 -0.65994 -0.64001 -0.61083 -0.60460 -0.58816 -0.55303 -0.53298 -0.51077 -0.47805 -0.47005 -0.43759 -0.41427 -0.41032 -0.40194 -0.38540 -0.37535 -0.37335 -0.36769 -0.35659 -0.35092 -0.34739 -0.34023 -0.33129 -0.32779 -0.32264 -0.31899 -0.31204 -0.30521 -0.29613 -0.29496 -0.28833 -0.27760 -0.26248 -0.25547 -0.24392 -0.22546 -0.21072 -0.19033 0.00119 0.07549 0.08284 0.08598 0.09285 0.09773 0.10655 0.10865 0.11617 0.12293 0.12724 0.12892 0.13294 0.13588 0.14407 0.14629 0.15270 0.15692 0.16266 0.16460 0.17199 0.17352 0.17935 0.18624 0.18789 0.19497 0.19973 0.20273 0.20883 0.21326 0.21555 0.22089 0.22864 0.23153 0.23757 0.25138 0.25658 0.25941 0.26774 0.27578 0.28340 0.29292 0.29401 0.30702 0.31158 0.31870 0.33164 0.33670 0.33981 0.34707 0.36098 0.36702 0.37298 0.38391 0.39908 0.40515 0.40961 0.41760 0.43314 0.43814 0.43979 0.44290 0.45422 0.46259 0.47540 0.48194 0.49344 0.50332 0.51531 0.51643 0.52225 0.53046 0.54676 0.55684 0.58278 0.58937 0.60788 0.62670 0.64529 0.65468 0.66510 0.72703 0.73749 0.76312 0.79832 0.81521 0.83964 0.88045 0.88507 0.91404 0.93772 0.94592 0.95941 0.98108 0.99578 1.00274 1.01545 1.04191 1.04405 1.05852 1.06916 1.08655 1.09841 1.10188 1.10971 1.13099 1.14995 1.17174 1.17837 1.19313 1.20706 1.21572 1.22124 1.24122 1.24842 1.25998 1.26662 1.27308 1.31621 1.33653 1.35075 1.37364 1.43079 1.47838 1.49311 1.51556 22.41227 22.50165 22.59121 22.61066 22.63021 22.63816 22.64166 22.66682 22.67918 22.68059 22.70363 22.71528 22.72948 22.77049 22.77277 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 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0.51014 0.27441 0.51032 0.27784 0.51218 0.28097 0.51207 0.26965 0.51218 0.28045 0.51369 0.26084 0.51342 0.26049 0.51269 0.24353 0.51373 0.26754 0.51391 0.28467 0.51703 0.27909 0.51164 0.26463 0.51014 0.25634 0.51039 0.27102 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.303949 0.374928 0.448328 -0.624699 -0.534335 -0.594421 0.147251 -0.542068 -0.797800 0.455882 -0.467585 -0.763658 -0.784575 -0.415025 -0.862389 0.255486 0.233360 0.221440 0.213015 0.205612 0.225398 0.215082 0.207412 0.220146 0.212163 0.215447 0.211843 0.206847 0.218286 0.207368 0.225471 0.226080 0.243774 0.218734 0.201423 0.203879 0.223732 0.233525 0.218591 0.00000 -6.60471826e-02 -1.83675179e-02 -5.90034115e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1679 -0.0467 -0.1500 0.2299 -94.4020 -92.5133 -93.8329 0.7830 0.7596 -0.3989 -0.8193 1.0694 -0.2502 0.7830 0.7596 -0.3989 2.8977 -8.6545 3.6332 1.0320 -0.9418 4.0396 -3.8349 -4.2023 -0.7909 0.0339 -2599.1918 -986.1443 -724.9314 -45.2070 24.4176 -62.9686 5.2292 -9.7432 12.8969 -591.1271 -558.9688 -291.9562 -4.1200 7.2810 -14.8624 0 -585.1191996 2.275E-9 4.741E-5 -0.6090934,0.7950788,-0.1859853,0.5821179,0.5647323,-0.2965514 C01 [X(C15H24)] -0.0660472 -0.0183675 -0.0590034 @ -0.000005562 0.000040300 0.000013403 0.000093613 -0.000007547 0.000030945 -0.000080948 -0.000099742 0.000011383 0.000007150 -0.000092574 -0.000228586 0.000043446 -0.000141434 -0.000041557 -0.000067947 0.000096023 0.000074928 0.000086548 0.000087462 0.000055112 0.000091217 0.000020798 0.000045265 0.000002153 0.000049387 0.000012772 -0.000038311 -0.000049732 0.000018254 -0.000027594 0.000077588 -0.000023346 -0.000012354 -0.000067031 0.000065137 -0.000032182 -0.000030127 -0.000097663 0.000022531 0.000079129 0.000025661 -0.000025307 -0.000018830 -0.000068782 0.000019927 -0.000033033 0.000019696 0.000034659 0.000014839 0.000038307 -0.000023072 0.000054923 0.000067326 -0.000016260 0.000027390 0.000000360 -0.000007320 0.000042863 -0.000018113 0.000037934 -0.000025804 -0.000066278 0.000000585 -0.000054798 -0.000041802 -0.000023196 0.000026019 -0.000029636 -0.000053391 0.000005687 0.000033927 0.000021552 -0.000016824 0.000008673 -0.000021683 0.000024825 0.000038247 -0.000011070 0.000020533 -0.000017728 -0.000018359 0.000020484 0.000002355 -0.000009127 0.000004955 0.000078913 0.000054950 -0.000004150 0.000018001 -0.000001763 -0.000014357 0.000011937 -0.000031470 0.000002677 -0.000007083 -0.000001927 -0.000000053 -0.000004217 0.000025355 -0.000009335 -0.000017763 -0.000022053 -0.000005506 -0.000005958 -0.000006117 0.000000568 0.000007931 0.000020171 -0.000030435 0.000004486 -0.000030665 -0.000010830 -0.000004057 0.000005886 0.000015691 -0.000010451 180.16049999999996 AuxInfo=1/0/N:15,12,13,9,11,14,8,5,6,4,10,1,7,2,3/E:(2,3)/CRV:6.3,11.3/rA:39CCCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1s2;s2;s3s5;s3;s3;s2;s7;s8;s7;s7;s10s11;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000288172 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,12,13,9,11,14,8,5,6,4,10,1,7,2,3/E:(2,3)/CRV:6.3,11.3/rA:39CCCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1s2;s2;s3s5;s3;s3;s2;s7;s8;s7;s7;s10s11;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30359.inp" -scrdir="/scratch/" chk=000288172-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 000288172 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000339 0.000093 0.024476 0.006220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.078939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.8806688205 198 456 198 57 57 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 39 39 39 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 0 180.16049999999996 AuxInfo=1/0/N:15,12,13,9,11,14,8,5,6,4,10,1,7,2,3/E:(2,3)/CRV:6.3,11.3/rA:39CCCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1s2;s2;s3s5;s3;s3;s2;s7;s8;s7;s7;s10s11;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546179 0.000000 1.546802 2.518771 0.000000 1.543919 1.534540 2.687374 0.000000 2.471775 1.539135 2.493014 2.579479 0.000000 2.426938 2.468211 1.568457 2.861808 1.558536 0.000000 2.644892 3.899513 1.587197 3.526494 3.916106 2.647804 0.000000 2.507906 3.268779 1.563070 3.929584 3.140140 2.534749 2.568649 0.000000 2.702187 1.519306 3.841602 2.654198 2.625723 3.869244 5.262584 4.186229 0.000000 3.271400 4.749951 2.578241 4.403983 5.061457 3.988589 1.551470 2.892846 5.877997 0.000000 3.042585 4.117369 2.587177 4.584087 4.436302 3.933439 3.073393 1.542365 4.772004 2.552275 0.000000 3.986886 4.985549 2.589420 4.784558 4.542918 3.022070 1.564421 3.167306 6.397716 2.521085 3.896397 0.000000 3.035685 4.174841 2.594270 3.242409 4.369868 3.244289 1.557071 3.948795 5.581369 2.537239 4.414480 2.511900 0.000000 3.410787 4.815506 2.898173 4.807741 5.227300 4.413345 2.561088 2.526479 5.675174 1.363265 1.512813 3.453227 3.741413 0.000000 4.525992 6.037408 3.971970 5.411547 6.412597 5.266456 2.631697 4.408673 7.176004 1.522665 3.931241 3.259382 2.941495 2.492880 0.000000 1.094751 2.298242 2.273555 2.252775 3.437506 3.446774 3.085807 2.784364 2.953525 3.179728 2.728584 4.545624 3.528022 3.027896 4.353804 0.000000 2.253188 2.257174 3.617350 1.095706 3.544494 3.953208 4.312485 4.756638 2.835629 4.951452 5.156298 5.685209 3.855094 5.292979 5.804181 2.511301 0.000000 2.297166 2.278577 2.922251 1.094150 2.750031 2.726346 3.481109 4.370851 3.537279 4.617358 5.201035 4.525507 2.877822 5.276481 5.492909 3.151709 1.833916 0.000000 3.348771 2.212406 3.439205 2.974895 1.107077 2.223309 4.702114 4.213648 3.080748 5.974821 5.535583 5.209323 4.900306 6.262599 7.242372 4.344271 3.855469 2.870553 0.000000 3.092125 2.171577 2.983509 3.511752 1.107958 2.207822 4.504608 3.065289 2.760222 5.495235 4.370728 5.003869 5.225752 5.423532 6.943385 3.877721 4.395546 3.828732 1.781192 0.000000 3.386317 3.406670 2.228476 3.962487 2.219988 1.104674 3.090766 2.653014 4.669609 4.373523 4.164869 2.932555 3.924547 4.728659 5.653121 4.316637 5.051561 3.794271 2.761534 2.433487 0.000000 2.899466 2.966271 2.217109 2.853588 2.196656 1.105742 2.763362 3.486352 4.441495 4.271993 4.771219 3.036645 2.838787 4.978272 5.324601 3.958414 3.914003 2.300880 2.419473 3.077144 1.775081 0.000000 3.471458 4.157403 2.189319 4.786593 3.682097 2.794280 2.781405 1.107142 5.145475 3.162717 2.171270 2.787811 4.274732 2.919439 4.571243 3.840103 5.694898 5.046647 4.658389 3.521983 2.478927 3.683530 0.000000 2.720262 2.961474 2.194724 4.017265 2.745244 2.684859 3.532043 1.106292 3.591156 3.948927 2.181394 4.111642 4.771442 3.465634 5.471188 3.029831 4.823458 4.564247 3.814661 2.335438 2.767076 3.765658 1.775623 0.000000 2.897169 2.181981 4.285268 2.804388 3.567090 4.615702 5.539241 4.656240 1.105856 5.937611 4.923227 6.843475 5.742459 5.682803 7.117866 2.786757 2.580977 3.820559 4.049184 3.793715 5.499747 5.116208 5.706157 4.200544 0.000000 3.593362 2.179607 4.661975 3.153919 2.939531 4.373857 6.077561 5.109265 1.107563 6.838781 5.829048 7.129474 6.253498 6.726970 8.112132 3.972652 3.260710 3.838250 2.995262 3.084055 5.140141 4.808029 5.989788 4.456772 1.784465 0.000000 3.166351 2.180500 4.047158 3.544242 2.899036 4.126506 5.560028 3.968376 1.107678 6.058283 4.502373 6.589257 6.148139 5.639115 7.451758 3.300830 3.832755 4.418970 3.497674 2.597862 4.726599 4.905130 4.879901 3.158905 1.787967 1.787126 0.000000 4.097316 5.028056 3.528058 5.640409 5.198648 4.715224 3.958032 2.185011 5.550547 3.332140 1.109128 4.486320 5.390975 2.157491 4.576085 3.781734 6.223484 6.252156 6.297648 4.938419 4.734720 5.619874 2.408860 2.606780 5.740345 6.589947 5.098080 0.000000 2.883162 3.840774 3.007523 4.365554 4.485727 4.330209 3.721344 2.193609 4.189603 3.204294 1.110965 4.789596 4.838325 2.156590 4.501034 2.265647 4.750369 5.171164 5.574439 4.405985 4.743258 5.174292 3.077035 2.428409 4.163216 5.286980 3.892574 1.764864 0.000000 4.829118 5.945420 3.554707 5.563826 5.599166 4.078566 2.208304 4.110157 7.362503 2.720748 4.571850 1.105535 2.771865 3.804640 2.909841 5.272905 6.373022 5.246648 6.229471 6.101165 4.009830 3.948346 3.709538 5.119089 7.723158 8.111970 7.594393 5.101682 5.484650 0.000000 4.335407 5.259431 2.823813 5.354031 4.697002 3.260594 2.225589 2.825283 6.561284 2.822726 3.558743 1.103488 3.498163 3.359054 3.731133 4.824765 6.289409 5.236993 5.453409 4.915126 2.879468 3.579242 2.112884 3.734011 7.069999 7.333594 6.567277 3.904836 4.575778 1.781919 0.000000 4.238065 4.957713 2.882072 4.753384 4.270803 2.717945 2.214303 3.677085 6.430532 3.495799 4.692566 1.105467 2.723469 4.436647 4.210241 5.000365 5.727310 4.288888 4.731998 4.807780 2.524324 2.460239 3.287635 4.437305 6.991211 7.016898 6.690948 5.312152 5.515072 1.782167 1.792550 0.000000 2.751997 3.944836 2.893302 2.776630 4.517783 3.713264 2.215576 4.242120 5.198766 2.783316 4.488900 3.495868 1.102848 3.812454 3.123221 3.031068 3.112649 2.612656 5.056959 5.409058 4.575031 3.392520 4.802723 4.973631 5.165538 5.886356 5.864391 5.545060 4.668657 3.766135 4.386194 3.775230 0.000000 4.098894 5.279193 3.557754 4.300170 5.425066 4.197009 2.204123 4.762683 6.676271 2.810513 5.085010 2.698538 1.104694 4.152572 2.644952 4.478278 4.819033 3.869504 5.919104 6.260377 4.728418 3.716572 4.935811 5.680870 6.794955 7.350269 7.233204 5.978733 5.600058 2.496652 3.745667 2.969834 1.790568 0.000000 3.255704 4.023681 2.816455 3.081738 3.983932 2.890413 2.207717 4.306512 5.496165 3.509014 5.075846 2.793448 1.104866 4.638890 4.010158 4.002535 3.808066 2.384593 4.290966 4.939565 3.582746 2.154115 4.578102 4.974858 5.795799 6.000687 6.137573 6.047054 5.484066 3.190462 3.799025 2.546810 1.786611 1.775834 0.000000 4.349381 5.762932 3.988423 5.711976 6.278310 5.512535 3.550500 3.521414 6.487918 2.121434 2.232817 4.353742 4.583148 1.100527 2.659790 3.779186 6.065648 6.229569 7.323850 6.434374 5.811870 6.062528 3.853708 4.376072 6.367495 7.569338 6.408551 2.507859 2.643084 4.512556 4.219162 5.394896 4.554743 4.836512 5.563210 0.000000 5.220433 6.757062 4.745218 6.224174 7.213092 6.140450 3.565312 4.900970 7.763554 2.174337 4.100597 4.142988 4.014101 2.589614 1.104207 4.857550 6.535905 6.428155 8.110481 7.646321 6.484728 6.310975 5.057106 5.939037 7.622606 8.759575 7.948063 4.559798 4.614526 3.767989 4.408577 5.165347 4.078667 3.732914 5.094785 2.279954 0.000000 4.532693 6.025697 4.278762 5.151200 6.564411 5.518767 2.986104 4.992203 7.145090 2.190901 4.569971 3.849719 2.730798 3.201624 1.106667 4.334119 5.382925 5.188129 7.310236 7.225418 6.073408 5.426905 5.312684 5.990522 6.980571 8.027806 7.566961 5.352823 4.946487 3.520595 4.521488 4.637071 2.620044 2.347983 3.802121 3.373210 1.785185 0.000000 5.197285 6.635253 4.397483 6.001976 6.795542 5.480718 2.879820 4.873355 7.889681 2.192963 4.619762 2.971456 3.112811 3.270553 1.107724 5.204901 6.499342 5.907100 7.554736 7.341758 5.721127 5.421168 4.809589 5.970199 7.938358 8.775414 8.169871 5.174069 5.341821 2.278102 3.489378 3.864035 3.591677 2.519437 4.047020 3.497002 1.785520 1.775876 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:15,12,13,9,11,14,8,5,6,4,10,1,7,2,3/E:(2,3)/CRV:6.3,11.3/rA:39CCCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1s2;s2;s3s5;s3;s3;s2;s7;s8;s7;s7;s10s11;s10;s1;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0008223 0.4697276 0.4335774 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= 9591 NPrTT= 47358 LenC2= 9202 LenP2D= 31063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.29D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.736956335166 -584.851780174839 -0.114823839673 -585.112477279491 -0.260697104651 -585.113036923440 -0.000559643949 -585.118162602063 -0.005125678623 -585.118635223257 -0.000472621194 -585.118657938288 -0.000022715031 -585.118660045753 -0.000002107465 -585.119184582427 -0.000524536674 -585.119185119221 -0.000000536795 -585.119185098439 0.000000020782 -585.119185159566 -0.000000061126 -585.119185160433 -0.000000000867 -585.119185160557 -0.000000000124 -585.119185160554 0.000000000003 -585.119185161 15 5.818294423847e+02 -3.548061449493e+03 1.285232153127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025987. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 1.92D+02 8.28D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 3.16D+01 1.87D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 7.16D-02 3.06D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.26D-05 2.67D-04. 48 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 9.87D-10 3.53D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 4.07D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.779 -4.232 152.510 -3.627 2.541 133.267 247.310 -10.643 280.521 -8.519 8.687 227.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3072.400S 2018-04-14T19:47:46.000+02:00 -9.90702 -9.90153 -9.90096 -9.89256 -9.88693 -9.88627 -9.88525 -9.88268 -9.88220 -9.88030 -9.87958 -9.87935 -9.87850 -9.87428 -9.87070 -0.79870 -0.75160 -0.69426 -0.69156 -0.65994 -0.64002 -0.61083 -0.60460 -0.58816 -0.55303 -0.53299 -0.51077 -0.47805 -0.47005 -0.43759 -0.41426 -0.41032 -0.40194 -0.38540 -0.37535 -0.37335 -0.36768 -0.35659 -0.35092 -0.34739 -0.34023 -0.33129 -0.32779 -0.32264 -0.31899 -0.31205 -0.30521 -0.29613 -0.29496 -0.28834 -0.27759 -0.26248 -0.25548 -0.24392 -0.22546 -0.21073 -0.19034 0.00119 0.07550 0.08285 0.08598 0.09286 0.09774 0.10655 0.10865 0.11617 0.12292 0.12724 0.12892 0.13294 0.13588 0.14406 0.14628 0.15270 0.15692 0.16266 0.16460 0.17199 0.17352 0.17935 0.18623 0.18789 0.19497 0.19973 0.20273 0.20884 0.21326 0.21554 0.22088 0.22863 0.23152 0.23757 0.25138 0.25658 0.25941 0.26774 0.27578 0.28340 0.29293 0.29402 0.30703 0.31158 0.31869 0.33164 0.33670 0.33981 0.34708 0.36097 0.36703 0.37298 0.38390 0.39908 0.40514 0.40961 0.41760 0.43314 0.43813 0.43978 0.44291 0.45421 0.46259 0.47541 0.48194 0.49343 0.50330 0.51533 0.51643 0.52225 0.53051 0.54677 0.55680 0.58277 0.58938 0.60787 0.62671 0.64529 0.65467 0.66509 0.72702 0.73748 0.76314 0.79832 0.81523 0.83963 0.88044 0.88506 0.91404 0.93774 0.94593 0.95941 0.98108 0.99578 1.00276 1.01546 1.04192 1.04405 1.05852 1.06914 1.08654 1.09841 1.10188 1.10970 1.13099 1.14995 1.17174 1.17837 1.19313 1.20705 1.21572 1.22124 1.24121 1.24841 1.25998 1.26661 1.27307 1.31621 1.33653 1.35073 1.37364 1.43079 1.47837 1.49312 1.51555 22.41227 22.50165 22.59120 22.61066 22.63022 22.63815 22.64166 22.66682 22.67918 22.68059 22.70363 22.71528 22.72948 22.77049 22.77277 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.304004 0.374970 0.447944 -0.624769 -0.534387 -0.594174 0.147467 -0.541446 -0.797817 0.455519 -0.467749 -0.763698 -0.784492 -0.414853 -0.862389 0.255527 0.233353 0.221481 0.213009 0.205606 0.225378 0.215039 0.207264 0.220063 0.212179 0.215462 0.211858 0.206843 0.218291 0.207384 0.225466 0.226101 0.243759 0.218713 0.201399 0.203859 0.223724 0.233551 0.218570 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 C C C C C C C C C C C C C C C -0.048477 0.374970 0.447944 -0.169935 -0.115772 -0.153757 0.147467 -0.114119 -0.158319 0.455519 -0.042614 -0.104747 -0.120621 -0.210995 -0.186544 0.00000 -6.67797545e-02 1.09469070e-02 5.99428060e-02 1.67778973e+02 -4.23198199e+00 1.52509742e+02 -3.62691503e+00 2.54074941e+00 1.33267080e+02 -12.4104 -7.7371 -0.0007 0.0003 0.0004 16.8576 69.7622 113.1187 137.3911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.6196 113.0673 137.3875 168.2053 197.7906 204.0548 212.3539 222.0020 256.7593 281.5235 286.2303 300.1142 311.9625 333.3124 345.0288 351.8824 355.2715 375.6334 388.4126 442.0281 449.6574 506.6428 539.6101 559.8960 587.2855 656.6414 671.3671 714.7930 739.7329 791.0522 807.4097 824.6997 844.1618 896.7942 910.2184 914.7452 926.0123 932.0025 938.2700 959.3656 972.1459 983.1386 997.0844 1009.4851 1016.9392 1042.7947 1044.6671 1051.1704 1058.7043 1068.5748 1097.8564 1099.7586 1126.0871 1147.9472 1153.3581 1173.6178 1182.8390 1194.1955 1212.0717 1223.2188 1248.7703 1264.2032 1277.9322 1303.2218 1310.4475 1322.3618 1344.3923 1345.7272 1370.6831 1378.2467 1387.7492 1395.7608 1399.5313 1454.6729 1456.3531 1463.6661 1465.9547 1468.1001 1470.5445 1472.0148 1473.1511 1479.0717 1482.9547 1487.8446 1492.6618 1496.0204 1678.8347 2950.2771 2959.1557 2963.2016 2978.0306 2980.3646 2983.4995 2990.7968 2997.4797 3000.2442 3028.9437 3036.0184 3041.4838 3043.2994 3057.8873 3062.0572 3067.7202 3070.7601 3077.4940 3083.5022 3085.3043 3086.8624 3095.0499 3126.9962 3181.1450 3.0865 3.1479 2.8223 2.2366 1.3868 1.2357 1.0809 1.7767 1.8557 2.1931 2.0401 2.3080 1.8205 1.9065 2.0042 2.3693 2.2638 2.1829 2.2247 2.9256 3.1069 3.0372 3.1228 3.2288 3.0922 2.2496 2.2484 3.2532 2.8208 1.7778 1.8291 1.5940 1.7174 1.9605 1.9332 1.8788 1.4750 1.6116 1.7636 1.7632 1.5962 2.1132 1.2925 1.8639 1.5539 1.4719 1.4749 1.9592 1.6032 1.5668 1.6703 2.1171 2.0013 2.2925 2.9866 1.7375 1.4677 1.9048 2.1774 1.6520 1.8130 1.4724 1.5204 2.6532 1.7177 1.6067 1.4497 1.6179 1.2043 1.8315 1.2348 1.4663 1.1939 1.0928 1.2037 1.0599 1.0567 1.0513 1.0617 1.0732 1.0854 1.0688 1.0915 1.0804 1.0580 1.0699 7.0493 1.0632 1.0364 1.0372 1.0587 1.0371 1.0705 1.0361 1.0724 1.0727 1.0999 1.0965 1.1003 1.0998 1.1025 1.0984 1.0986 1.0982 1.0958 1.0586 1.0897 1.0988 1.0996 1.0914 1.1141 0.0088 0.0237 0.0314 0.0373 0.0320 0.0303 0.0287 0.0516 0.0721 0.1024 0.0985 0.1225 0.1044 0.1248 0.1406 0.1728 0.1683 0.1815 0.1977 0.3368 0.3701 0.4593 0.5357 0.5964 0.6284 0.5715 0.5971 0.9793 0.9094 0.6554 0.7025 0.6388 0.7211 0.9290 0.9437 0.9263 0.7452 0.8248 0.9148 0.9561 0.8888 1.2034 0.7571 1.1191 0.9468 0.9430 0.9484 1.2755 1.0588 1.0541 1.1861 1.5086 1.4952 1.7800 2.3407 1.4100 1.2099 1.6005 1.8847 1.4563 1.6658 1.3865 1.4629 2.6550 1.7380 1.6553 1.5437 1.7263 1.3331 2.0498 1.4011 1.6831 1.3778 1.3625 1.5041 1.3379 1.3379 1.3351 1.3527 1.3701 1.3879 1.3776 1.4143 1.4092 1.3889 1.4108 11.7062 5.4527 5.3469 5.3656 5.5319 5.4279 5.6143 5.4606 5.6770 5.6893 5.9452 5.9550 5.9967 6.0012 6.0741 6.0680 6.0914 6.1015 6.1145 5.9302 6.1114 6.1689 6.2059 6.2876 6.6425 0.0179 0.1042 0.1184 0.4579 0.6915 0.0280 0.0382 0.1910 0.8254 1.9407 0.1997 0.8471 0.1233 0.4554 0.2743 0.5015 0.3871 1.0410 0.4734 0.0223 0.3784 0.2548 0.2431 1.1906 2.0864 5.7897 2.8722 0.9403 2.0597 9.0913 4.0061 3.4493 7.0121 0.5924 1.1476 4.1076 1.1625 1.8331 1.1130 2.7947 5.1279 3.9046 1.1642 4.2800 5.2507 6.8159 14.5120 9.7184 14.5006 1.1030 11.7786 2.7099 3.6592 2.9556 9.3408 6.1211 3.2261 5.2869 1.4212 3.5081 1.2964 0.2271 0.5013 1.4587 2.6352 2.3210 1.2504 2.7841 16.9635 3.7266 11.5201 11.2449 23.2154 0.1069 10.4742 12.6916 2.9646 6.3247 5.3949 11.1298 3.6884 9.6715 10.3165 17.4457 17.2664 8.7249 2.7564 43.4197 54.7139 36.1440 45.3508 32.8505 18.5350 31.5716 37.2043 54.8898 30.3377 21.6832 66.2482 30.3528 33.6287 37.6989 21.0460 42.5434 40.4808 34.1780 56.1322 30.8291 33.8500 10.3577 19.2289 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.02 -0.02 -0.04 -0.02 0.05 0.00 0.02 -0.05 -0.08 -0.04 0.04 0.02 0.02 0.06 0.03 0.03 0.00 0.00 0.01 -0.05 0.00 0.04 -0.09 -0.06 -0.03 0.08 0.06 0.01 0.06 -0.02 0.02 -0.12 -0.07 -0.10 -0.06 -0.01 0.08 -0.14 0.05 0.01 0.00 0.16 0.00 0.22 -0.08 -0.04 -0.06 -0.12 -0.07 0.05 -0.07 -0.04 0.06 0.03 0.02 0.11 0.05 0.03 0.06 0.08 0.04 -0.01 0.03 0.02 0.01 0.02 0.07 -0.09 0.00 0.04 -0.08 -0.12 -0.06 0.06 -0.06 -0.04 0.14 -0.04 -0.02 0.06 -0.09 0.08 -0.16 0.00 -0.07 -0.19 -0.06 -0.07 -0.02 -0.13 -0.17 0.01 -0.09 -0.14 -0.16 0.04 0.17 -0.13 -0.02 0.06 -0.13 -0.05 0.08 -0.21 0.10 0.00 0.07 0.21 -0.01 0.33 0.28 0.03 0.17 0.06 -0.03 0.28 0.03 -0.08 -0.02 0.03 0.05 0.01 0.01 -0.08 -0.01 -0.07 -0.01 0.00 0.01 0.01 0.00 0.00 -0.08 -0.03 0.03 -0.03 0.02 -0.05 -0.06 -0.02 0.15 0.22 0.07 -0.03 0.01 0.00 -0.15 -0.04 -0.09 0.05 0.01 0.03 0.07 -0.04 0.03 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