Gaussian 09 GINC-KIMIK2025 CBGUSER 000230200 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:11,16,13,14,15,12,10,8,7,5,9,3,4,6,2,1/E:(3,4)/CRV:5.3,6.3/rA:40OOCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s6;s3;s2s7;s5;s5;s8;s6;s6;s10s12;s9;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30357.inp" -scrdir="/scratch/" chk=000230200.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 000230200 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 16 16 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 15.9949146 15.9949146 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 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 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 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 4 6 4 9 4 5 8 17 18 10 11 19 7 13 14 9 20 21 12 22 23 16 24 15 25 26 27 28 29 15 30 31 32 33 34 35 36 37 38 39 40 1.4342 1.4544 1.4336 1.4534 1.5398 1.5484 1.542 1.1188 1.1073 1.5456 1.5327 1.119 1.5421 1.5298 1.5317 1.5342 1.1094 1.1024 1.4953 1.1095 1.115 1.5217 1.1131 1.4988 1.1079 1.1104 1.0955 1.096 1.0951 1.3366 1.0887 1.0972 1.0984 1.0927 1.0977 1.0946 1.0937 1.0881 1.0989 1.098 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 4 5 5 8 1 1 1 2 2 3 3 3 3 10 10 11 1 1 1 7 7 13 6 6 6 9 9 20 3 3 3 12 12 22 2 2 2 7 7 16 5 5 5 15 15 25 5 5 5 27 27 28 8 8 15 6 6 6 31 31 32 6 6 6 34 34 35 10 10 12 9 9 9 38 38 39 1 2 3 3 3 3 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 6 9 5 8 17 8 17 17 2 3 18 3 18 18 10 11 19 11 19 19 7 13 14 13 14 14 9 20 21 20 21 21 12 22 23 22 23 23 7 16 24 16 24 24 15 25 26 25 26 26 27 28 29 28 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 38 39 40 39 40 40 116.8044 114.1737 111.5775 109.9104 107.0477 110.3443 109.2659 108.5925 109.6877 105.3369 109.3133 107.7442 109.4068 115.2057 109.5132 112.3487 107.7242 109.6718 108.6577 108.8386 108.9149 102.0327 109.3946 111.7917 112.4767 111.6737 111.2615 108.7386 110.7643 108.8908 110.8592 106.1553 112.9516 108.7661 109.1607 111.0989 109.2714 105.2949 108.9566 103.6779 107.6211 113.2614 111.2944 111.5725 113.1323 109.1907 109.9699 109.9382 108.5446 105.8049 111.5542 111.0883 111.9765 106.8211 107.8174 107.3298 123.218 115.0133 121.7584 110.9524 110.6637 111.9384 106.2105 108.3782 108.4883 110.3415 111.4404 112.6527 107.492 107.2416 107.433 123.2315 114.9383 121.8221 111.0569 110.7683 111.8619 106.2231 108.2675 108.4516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 9 9 9 4 4 4 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 1 1 1 13 13 13 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 13 13 13 6 6 6 20 20 20 21 21 21 3 3 22 22 23 23 2 2 2 7 7 7 24 24 24 5 5 25 25 26 26 8 8 30 30 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 4 4 4 6 6 6 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 2 3 18 7 13 14 1 3 18 7 16 24 1 2 18 1 2 18 1 2 18 10 11 19 10 11 19 10 11 19 12 22 23 12 22 23 12 22 23 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 16 24 2 16 24 2 16 24 15 30 15 30 15 30 38 39 40 38 39 40 38 39 40 12 37 12 37 12 37 10 37 10 37 55.5618 171.2693 -64.3947 -52.1062 -170.4186 71.1976 -57.8051 -171.975 62.0943 57.7868 178.6743 -63.0095 171.3488 -71.6156 50.8096 -65.9084 51.1272 173.5524 51.8507 168.8863 -68.6884 -177.5948 -55.4648 64.3979 59.9108 -177.9592 -58.0965 -59.4181 62.712 -177.4253 -168.7763 67.3917 -47.0015 -45.3089 -169.1409 76.4659 74.4276 -49.4044 -163.7975 -45.1628 -167.937 76.3851 -168.8808 68.345 -47.3329 72.2605 -50.5137 -166.1916 67.3758 -173.5591 -53.5664 -170.5842 -51.5191 68.4736 -51.8372 67.2279 -172.7794 49.4458 -70.4785 173.2359 161.4287 41.5044 -74.7812 -71.9977 168.078 51.7923 -64.8246 52.8143 173.9641 178.9328 -63.4283 57.7215 51.9238 169.5627 -69.2875 44.6802 164.0199 -75.1388 165.8498 -74.8105 46.0308 -67.5134 51.8263 172.6676 -52.7627 -167.5845 65.7539 67.0714 -47.7505 -174.4121 -176.4988 68.6793 -57.9822 16.5305 -164.6185 139.0689 -42.08 -105.182 73.669 -56.2815 61.5051 -177.3714 61.6575 179.4441 -59.4324 -171.828 -54.0414 67.0821 16.8539 -164.1646 139.2122 -41.8063 -105.4925 73.489 -1.8453 179.2416 179.3792 0.4661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9787 LenP2D= 31889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.75D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00333 0.00362 0.00427 0.00448 0.00511 0.00537 0.00559 0.01133 0.01192 0.01381 0.01782 0.01907 0.02891 0.02954 0.03384 0.03571 0.03676 0.04115 0.04310 0.04449 0.04663 0.04856 0.04931 0.05084 0.05325 0.05357 0.05407 0.05472 0.05566 0.05590 0.05606 0.05660 0.05695 0.05711 0.05764 0.05821 0.06052 0.06542 0.07639 0.08193 0.08264 0.09333 0.09513 0.09601 0.10075 0.10195 0.10301 0.14041 0.14503 0.14923 0.15070 0.15417 0.15765 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16043 0.16059 0.16128 0.16249 0.16484 0.17106 0.18686 0.19682 0.20025 0.21357 0.21952 0.26953 0.27347 0.27800 0.28092 0.28880 0.29086 0.29238 0.29452 0.30282 0.31014 0.31700 0.31746 0.31941 0.32112 0.32278 0.32517 0.32580 0.32706 0.32792 0.32822 0.33399 0.33558 0.33652 0.33836 0.33881 0.33943 0.33973 0.34059 0.34161 0.34277 0.34314 0.34388 0.34420 0.34601 0.34880 0.34976 0.35118 0.36294 0.37786 0.38847 0.55374 RFO step: Lambda=-2.10338107D-07. 1 2 0.00132239 0.00000068 0.00000049 0.00000019 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 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 2.76442 2.83884 2.77022 2.80675 2.89871 2.94570 2.93071 2.09895 2.10488 2.93378 2.92002 2.09486 2.93949 2.90307 2.92537 2.91997 2.09118 2.09337 2.86249 2.08994 2.09594 2.88871 2.10654 2.86740 2.09682 2.10301 2.08745 2.09102 2.09371 2.56801 2.07772 2.08647 2.08536 2.08871 2.08604 2.08929 2.08627 2.07740 2.08695 2.08546 2.08859 1.98928 1.93397 1.96528 1.93715 1.85042 1.93204 1.88348 1.89143 1.94675 1.88062 1.90040 1.90069 1.88598 1.95016 1.90744 1.98492 1.86771 1.92366 1.88758 1.88935 1.89122 1.80853 1.92463 1.93789 1.96661 1.92815 1.96941 1.89293 1.91278 1.88522 1.91554 1.88584 1.95788 1.90522 1.90173 1.92365 1.92533 1.84655 1.90491 1.85921 1.88463 1.97757 1.91807 1.91644 1.97576 1.90304 1.91055 1.91246 1.91570 1.84147 1.95091 1.92633 1.94177 1.87357 1.89156 1.87679 2.15302 2.04324 2.08691 1.92570 1.92028 1.93327 1.88785 1.89642 1.89942 1.91294 1.92066 1.97201 1.89034 1.88823 1.87756 2.14377 2.04826 2.09114 1.92408 1.92739 1.93111 1.88806 1.89589 1.89635 1.02274 3.10797 -1.05700 -0.90387 -2.96341 1.25607 -1.06475 -3.13806 1.02353 1.01618 -3.12597 -1.06833 3.11892 -1.05000 1.03202 -0.98723 1.12703 -3.07413 1.06312 -3.10580 -1.02378 -3.02924 -0.87155 1.21391 1.07412 -3.05138 -0.96592 -0.99304 1.16464 -3.03308 -2.99566 1.15018 -0.85864 -0.79997 -2.93732 1.33705 1.26235 -0.87499 -2.88381 -0.78196 -2.91553 1.36126 -2.97542 1.17420 -0.83219 1.24546 -0.88811 -2.89450 1.19526 -3.00405 -0.92205 -2.93908 -0.85521 1.22679 -0.87786 1.20601 -2.99517 0.87037 -1.21751 3.01061 2.84555 0.75767 -1.29739 -1.26417 2.93114 0.87608 -1.09855 0.98312 3.08398 -3.12539 -1.04371 1.05714 0.96272 3.04439 -1.13794 0.89446 2.97153 -1.21268 3.01008 -1.19604 0.90293 -1.09430 0.98276 3.08174 -0.94420 -3.01265 1.11948 1.14813 -0.92033 -3.07139 -3.08290 1.13183 -1.01923 0.25153 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0.00140 -0.00010 -0.00027 -0.00006 -0.00007 -0.00025 -0.00004 0.00008 -0.00009 0.00012 0.00033 0.00046 0.00046 0.00059 0.00061 0.00075 -0.00046 -0.00041 -0.00055 -0.00026 -0.00021 -0.00035 -0.00052 -0.00046 -0.00061 -0.00003 -0.00006 0.00025 0.00022 0.00026 0.00023 -0.00023 -0.00020 -0.00037 -0.00034 2.76411 2.83882 2.77038 2.80655 2.89885 2.94538 2.93066 2.09894 2.10508 2.93370 2.91995 2.09475 2.93938 2.90303 2.92542 2.91995 2.09124 2.09341 2.86265 2.08990 2.09597 2.88880 2.10657 2.86751 2.09681 2.10308 2.08752 2.09115 2.09382 2.56809 2.07776 2.08656 2.08541 2.08869 2.08614 2.08935 2.08639 2.07742 2.08701 2.08552 2.08859 1.98932 1.93390 1.96518 1.93699 1.85026 1.93200 1.88375 1.89165 1.94709 1.88059 1.90045 1.90044 1.88612 1.94992 1.90749 1.98499 1.86761 1.92331 1.88777 1.88951 1.89132 1.80868 1.92437 1.93789 1.96654 1.92824 1.96938 1.89297 1.91268 1.88521 1.91549 1.88601 1.95796 1.90520 1.90160 1.92380 1.92508 1.84672 1.90501 1.85926 1.88470 1.97763 1.91789 1.91635 1.97592 1.90307 1.91038 1.91264 1.91545 1.84151 1.95136 1.92627 1.94142 1.87349 1.89146 1.87692 2.15293 2.04326 2.08698 1.92563 1.92041 1.93303 1.88793 1.89648 1.89948 1.91298 1.92078 1.97187 1.89036 1.88813 1.87761 2.14361 2.04823 2.09133 1.92409 1.92729 1.93095 1.88815 1.89604 1.89636 1.02229 3.10739 -1.05787 -0.90354 -2.96320 1.25621 -1.06440 -3.13771 1.02425 1.01599 -3.12599 -1.06840 3.11756 -1.05112 1.03077 -0.98884 1.12566 -3.07564 1.06159 -3.10709 -1.02520 -3.02959 -0.87228 1.21336 1.07408 -3.05179 -0.96616 -0.99348 1.16383 -3.03372 -2.99560 1.15002 -0.85893 -0.80019 -2.93776 1.33648 1.26257 -0.87500 -2.88395 -0.78189 -2.91582 1.36100 -2.97522 1.17404 -0.83233 1.24555 -0.88837 -2.89474 1.19495 -3.00421 -0.92232 -2.93955 -0.85553 1.22637 -0.87820 1.20582 -2.99547 0.87031 -1.21756 3.01040 2.84572 0.75785 -1.29737 -1.26392 2.93139 0.87617 -1.09725 0.98455 3.08541 -3.12429 -1.04248 1.05837 0.96384 3.04565 -1.13668 0.89577 2.97296 -1.21119 3.01128 -1.19472 0.90432 -1.09308 0.98411 3.08315 -0.94430 -3.01292 1.11941 1.14805 -0.92058 -3.07143 -3.08282 1.13174 -1.01911 0.25185 -2.88338 2.37884 -0.75640 -1.87144 1.27651 -1.06458 1.02088 3.12099 1.03032 3.11578 -1.06730 -3.10117 -1.01571 1.08440 0.24613 -2.88909 2.37471 -0.76051 -1.89395 1.25402 0.03354 -3.11458 -3.11456 0.02051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.006112 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.173810e-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 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 4 6 4 9 4 5 8 17 18 10 11 19 7 13 14 9 20 21 12 22 23 16 24 15 25 26 27 28 29 15 30 31 32 33 34 35 36 37 38 39 40 1.4629 1.5022 1.4659 1.4853 1.5339 1.5588 1.5509 1.1107 1.1139 1.5525 1.5452 1.1086 1.5555 1.5362 1.548 1.5452 1.1066 1.1078 1.5148 1.1059 1.1091 1.5286 1.1147 1.5174 1.1096 1.1129 1.1046 1.1065 1.1079 1.3589 1.0995 1.1041 1.1035 1.1053 1.1039 1.1056 1.104 1.0993 1.1044 1.1036 1.1052 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 4 4 4 4 4 5 5 8 1 1 1 2 2 3 3 3 3 10 10 11 1 1 1 7 7 13 6 6 6 9 9 20 3 3 3 12 12 22 2 2 2 7 7 16 5 5 5 15 15 25 5 5 5 27 27 28 8 8 15 6 6 6 31 31 32 6 6 6 34 34 35 10 10 12 9 9 9 38 38 39 1 2 3 3 3 3 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 6 9 5 8 17 8 17 17 2 3 18 3 18 18 10 11 19 11 19 19 7 13 14 13 14 14 9 20 21 20 21 21 12 22 23 22 23 23 7 16 24 16 24 24 15 25 26 25 26 26 27 28 29 28 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 38 39 40 39 40 40 113.9776 110.8085 112.602 110.9903 106.0215 110.698 107.9157 108.3709 111.5406 107.7518 108.885 108.9016 108.0584 111.7361 109.2881 113.7277 107.0117 110.2178 108.1502 108.2516 108.3592 103.6211 110.2732 111.033 112.6786 110.4747 112.8387 108.4571 109.5945 108.0154 109.7524 108.0509 112.1784 109.161 108.961 110.2169 110.313 105.7992 109.1432 106.5248 107.9814 113.3063 109.8971 109.8037 113.2028 109.036 109.4665 109.5761 109.7616 105.5082 111.7787 110.3706 111.2551 107.3475 108.3782 107.5322 123.3591 117.0691 119.5709 110.3347 110.0239 110.7681 108.1658 108.657 108.8287 109.6036 110.0458 112.9877 108.3083 108.1875 107.5762 122.829 117.3567 119.8133 110.2416 110.4311 110.6444 108.178 108.6263 108.6527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 6 6 6 4 4 4 9 9 9 4 4 4 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 1 1 1 13 13 13 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 13 13 13 6 6 6 20 20 20 21 21 21 3 3 22 22 23 23 2 2 2 7 7 7 24 24 24 5 5 25 25 26 26 8 8 30 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 4 4 4 6 6 6 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 2 3 18 7 13 14 1 3 18 7 16 24 1 2 18 1 2 18 1 2 18 10 11 19 10 11 19 10 11 19 12 22 23 12 22 23 12 22 23 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 16 24 2 16 24 2 16 24 15 30 15 30 15 30 38 39 40 38 39 40 38 39 40 12 37 12 37 12 37 10 37 10 58.5984 178.0736 -60.5617 -51.7879 -169.7906 71.9677 -61.0059 -179.7978 58.6442 58.2229 -179.1047 -61.2108 178.701 -60.1606 59.1304 -56.5642 64.5742 -176.1348 60.9121 -177.9495 -58.6585 -173.5627 -49.9363 69.5518 61.5424 -174.8312 -55.343 -56.8972 66.7292 -173.7826 -171.6387 65.9006 -49.1964 -45.8352 -168.2959 76.6071 72.3273 -50.1333 -165.2304 -44.8032 -167.0477 77.9947 -170.4789 67.2766 -47.681 71.3594 -50.8851 -165.8427 68.4836 -172.1193 -52.8297 -168.3968 -48.9998 70.2898 -50.2975 69.0995 -171.6109 49.8682 -69.7584 172.4953 163.0377 43.4111 -74.3352 -72.4315 167.9418 50.1956 -62.9423 56.3289 176.6989 -179.0716 -59.8004 60.5696 55.1597 174.4309 -65.1991 51.249 170.2559 -69.4816 172.4649 -68.5283 51.7343 -62.6986 56.3082 176.5708 -54.0985 -172.6123 64.1412 65.7828 -52.731 -175.9775 -176.6372 64.8489 -58.3975 14.4113 -165.2322 136.2711 -43.3725 -107.2606 73.0958 -60.9692 58.5155 178.8515 59.048 178.5327 -61.1313 -177.6541 -58.1695 62.1665 14.1039 -165.5291 136.0467 -43.5864 -108.5303 71.8367 1.9349 -178.4407 -178.43 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:11,16,13,14,15,12,10,8,7,5,9,3,4,6,2,1/E:(3,4)/CRV:5.3,6.3/rA:40OOCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s6;s3;s2s7;s5;s5;s8;s6;s6;s10s12;s9;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344742 0.000000 2.365659 2.402497 0.000000 1.434237 1.433650 1.539822 0.000000 3.757364 3.029986 1.548446 2.553910 0.000000 1.454438 2.854155 3.733383 2.460444 4.998644 0.000000 2.438804 2.432058 4.199075 2.870315 5.263959 1.542144 0.000000 2.890062 2.782249 1.541964 2.523069 2.536832 4.160228 4.361932 0.000000 2.825588 1.453427 3.741766 2.423710 4.403968 2.539257 1.534186 4.092960 0.000000 4.883979 4.413210 2.526939 3.906834 1.545608 6.249820 6.597042 2.977389 5.841533 0.000000 4.246213 3.678638 2.559590 3.005811 1.532650 5.318089 5.724928 3.912854 4.788751 2.516505 0.000000 4.312738 4.105979 2.532119 3.862898 2.878453 5.634330 5.841042 1.495258 5.479460 2.495710 4.352016 0.000000 2.320178 4.128093 4.621221 3.675762 6.065713 1.529760 2.543606 4.734555 3.875786 7.117072 6.524199 6.113748 0.000000 2.437419 3.645422 4.432094 3.056980 5.466315 1.531690 2.555458 5.256481 3.162394 6.804086 5.348323 6.684002 2.533172 0.000000 5.059283 4.699329 2.867795 4.349915 2.540752 6.445455 6.715154 2.492392 6.145560 1.498793 3.861413 1.336599 7.079541 7.287395 0.000000 4.171400 2.339647 4.715589 3.677632 5.144217 3.899208 2.552102 4.738285 1.521690 6.481231 5.686375 5.956797 5.037199 4.610252 6.644868 0.000000 2.505831 3.344640 1.118780 2.152397 2.189191 3.935817 4.754180 2.174714 4.541846 2.756059 2.829119 2.897486 4.605492 4.488296 3.120197 5.670995 0.000000 2.081741 2.082408 2.247092 1.107302 2.813310 2.763740 3.287000 3.525073 2.701325 4.252787 2.655303 4.741585 4.120514 2.759671 5.003630 4.047526 2.615642 0.000000 4.122054 2.716647 2.169051 2.810045 1.118981 5.198633 5.129932 2.734783 4.053368 2.178901 2.169954 3.102378 6.356719 5.755804 2.888814 4.490415 3.098429 3.143250 0.000000 2.765442 2.731789 4.354405 3.309069 5.504823 2.169816 1.109369 4.117274 2.164834 6.690239 6.225856 5.530901 2.639975 3.491032 6.560873 2.702688 4.948340 3.996349 5.313535 0.000000 3.399125 3.395930 5.264295 3.867376 6.274835 2.190673 1.102439 5.462158 2.184853 7.652087 6.610331 6.937810 2.926764 2.757563 7.810207 2.890955 5.783844 4.097633 6.103246 1.768235 0.000000 2.590368 3.209806 2.170078 2.811133 3.485259 3.780233 4.151997 1.109450 4.285559 3.903770 4.716562 2.158941 4.014678 5.017867 3.312243 5.035816 2.421965 3.857389 3.784089 3.778652 5.220650 0.000000 3.145007 2.299721 2.179360 2.653631 2.913035 4.150628 3.946193 1.115039 3.522648 3.572534 4.283835 2.140011 4.840974 5.333017 3.116290 3.869355 3.083417 3.685303 2.668747 3.595870 5.008171 1.768288 0.000000 3.237599 2.081107 4.114048 2.688697 4.579283 2.855724 2.198440 4.799882 1.113124 6.103844 4.597918 6.155411 4.327903 2.899043 6.649951 2.190926 4.820569 2.488355 4.294594 3.102117 2.537210 5.063746 4.361191 0.000000 5.829558 5.037766 3.478840 4.716025 2.177656 7.136020 7.356696 3.898332 6.430516 1.107923 2.819109 3.302321 8.099378 7.623832 2.146250 6.913572 3.809291 4.951276 2.439429 7.475373 8.381183 4.898404 4.299381 6.623564 0.000000 5.109425 5.074065 2.909630 4.284947 2.189577 6.511569 7.089073 3.568404 6.459561 1.110422 2.662303 3.109084 7.290625 6.929338 2.130270 7.274746 2.698542 4.494518 3.094096 7.249731 8.133237 4.300671 4.363204 6.634745 1.769374 0.000000 4.035645 3.261601 2.887290 2.741838 2.186929 4.858829 5.153271 4.275536 4.119590 3.480077 1.095453 4.994265 6.207723 4.717884 4.707568 5.047574 3.300731 2.105127 2.469766 5.795137 5.929870 5.011432 4.451936 3.737800 3.762715 3.726259 0.000000 5.327221 4.536266 3.512338 4.044745 2.181534 6.377987 6.689956 4.713078 5.627596 2.702040 1.096019 4.903945 7.610786 6.365650 4.163991 6.360909 3.794619 3.679756 2.562298 7.181284 7.550390 5.610932 5.024820 5.386447 2.562548 2.846506 1.759593 0.000000 4.253374 4.276697 2.786058 3.275679 2.191928 5.362991 6.046609 4.234644 5.332588 2.851338 1.095125 4.658140 6.437944 5.258223 4.163891 6.413647 2.606690 2.832432 3.097474 6.584065 6.920587 4.862620 4.819844 5.105334 3.321478 2.559367 1.770161 1.765109 0.000000 4.946151 4.833486 3.496950 4.705724 3.958662 6.183188 6.323772 2.190387 6.112678 3.494007 5.440183 1.088728 6.456894 7.369858 2.122185 6.463034 3.794822 5.665362 4.086547 5.837526 7.396070 2.464714 2.626112 6.902521 4.204372 4.047042 6.060141 5.976957 5.726190 0.000000 2.604891 4.768192 4.783476 4.007642 6.243769 2.178202 3.501096 5.041410 4.690843 7.187359 6.590025 6.321397 1.097245 2.732447 7.200329 5.969759 4.506693 4.333400 6.711127 3.686578 3.896391 4.273587 5.369229 5.011020 8.215312 7.192948 6.360807 7.685625 6.321034 6.690471 0.000000 2.498690 4.150132 4.502890 3.824285 6.004953 2.175438 2.826571 4.262600 4.102132 6.911286 6.706458 5.555283 1.098399 3.482127 6.648601 5.073228 4.539323 4.517954 6.251993 2.484475 3.377241 3.400496 4.347542 4.782154 7.913178 7.149369 6.517852 7.776590 6.682142 5.740791 1.755944 0.000000 3.307776 4.835437 5.636328 4.570200 7.038837 2.187047 2.798250 5.718039 4.282990 8.150329 7.447025 7.114297 1.092696 2.881202 8.112934 5.304101 5.675473 4.927574 7.250846 2.891371 2.762817 5.003551 5.703427 4.681437 9.107248 8.354751 7.031284 8.523266 7.391382 7.411829 1.775940 1.778109 0.000000 2.583688 4.198173 4.392176 3.256839 5.430620 2.172542 3.492635 5.359733 4.024749 6.644680 5.185931 6.687008 2.846532 1.097701 7.192100 5.526534 4.181497 2.855031 5.921417 4.320465 3.814674 5.088192 5.653801 3.744601 7.506930 6.594052 4.684562 6.210995 4.874309 7.407047 2.609493 3.780640 3.353835 0.000000 3.382123 4.528547 5.496952 4.104459 6.547348 2.184002 2.943661 6.224897 3.779985 7.893209 6.409830 7.675699 2.739070 1.094584 8.339515 5.081103 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0.28122 0.51362 0.28108 0.51064 0.28347 0.51803 0.26241 0.51496 0.26697 0.51533 0.26851 0.52094 0.27415 0.51213 0.25727 0.51109 0.25274 0.51514 0.28029 0.51054 0.24796 0.51354 0.26067 0.51789 0.26360 0.52135 0.27443 0.51017 0.25778 0.51155 0.25274 0.51392 0.27778 -2.4201 0.9137 -0.7854 2.7035 -91.3154 -100.3345 -97.6837 -0.7572 -1.6880 -1.1523 5.1291 -3.8899 -1.2392 -0.7572 -1.6880 -1.1523 -1.6524 -5.0153 13.4479 -0.7869 1.8300 -0.4087 2.9449 -8.7095 4.6898 -3.4984 -3537.9119 -1037.1560 -920.6727 -2.4928 4.0061 -9.1472 -6.2318 14.9099 -8.8807 -786.9216 -773.8639 -317.0120 -6.4420 3.9061 -19.2939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,16,13,14,15,12,10,8,7,5,9,3,4,6,2,1/E:(3,4)/CRV:5.3,6.3/rA:40OOCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s6;s3;s2s7;s5;s5;s8;s6;s6;s10s12;s9;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421506 0.000000 2.421004 2.441066 0.000000 1.462867 1.465939 1.533933 0.000000 3.830445 2.968068 1.558798 2.573077 0.000000 1.502248 2.934851 3.805702 2.486531 5.055228 0.000000 2.479595 2.469578 4.266030 2.866308 5.251752 1.555510 0.000000 2.871105 2.978518 1.550868 2.542136 2.558109 4.260511 4.577491 0.000000 2.889985 1.485266 3.777013 2.429393 4.340106 2.583220 1.545184 4.330547 0.000000 4.953229 4.418744 2.537487 3.918982 1.552492 6.324918 6.652654 3.014813 5.843535 0.000000 4.372831 3.471058 2.599225 3.016828 1.545209 5.348267 5.574323 3.954679 4.511077 2.540864 0.000000 4.321014 4.291095 2.544271 3.890241 2.896890 5.752835 6.078681 1.514767 5.721117 2.526824 4.397602 0.000000 2.388256 4.217212 4.783048 3.740062 6.206439 1.536241 2.548521 4.872807 3.913554 7.305732 6.678592 6.296118 0.000000 2.502948 3.756073 4.455040 3.102728 5.515596 1.548037 2.583192 5.304178 3.227120 6.814110 5.384975 6.724816 2.533808 0.000000 5.100121 4.827099 2.881194 4.378641 2.562975 6.554173 6.894029 2.530821 6.306737 1.517362 3.904076 1.358934 7.278561 7.312002 0.000000 4.276849 2.415431 4.852493 3.741526 5.138439 3.949793 2.567758 5.165786 1.528638 6.591777 5.367313 6.420809 5.080661 4.650915 6.996316 0.000000 2.619680 3.373937 1.110717 2.127702 2.174569 4.039398 4.843334 2.173633 4.550432 2.719666 2.880706 2.880175 4.872951 4.466513 3.076870 5.777357 0.000000 2.106047 2.098085 2.204336 1.113852 2.844854 2.737978 3.217521 3.523686 2.643704 4.231100 2.678338 4.736045 4.139776 2.751362 4.992636 4.027795 2.477319 0.000000 4.164776 2.679016 2.160987 2.862560 1.108555 5.257431 5.129544 2.718531 4.056014 2.170565 2.165530 3.077332 6.435391 5.876216 2.888548 4.545020 3.068853 3.283695 0.000000 2.785470 2.739168 4.459452 3.298060 5.507062 2.175802 1.106605 4.386199 2.160977 6.800518 6.095072 5.844324 2.647457 3.512558 6.812583 2.738664 5.120422 3.932811 5.270864 0.000000 3.439956 3.430503 5.315782 3.857055 6.241194 2.191461 1.107766 5.684745 2.184422 7.683421 6.406505 7.186332 2.911944 2.755126 7.985775 2.861149 5.843606 4.005697 6.103569 1.792041 0.000000 2.560810 3.456348 2.180422 2.826414 3.503753 3.915134 4.461677 1.105949 4.592165 3.926727 4.765864 2.162288 4.203641 5.051890 3.325604 5.547569 2.432307 3.821441 3.771313 4.190273 5.538761 0.000000 3.085598 2.546540 2.180172 2.691306 2.929234 4.234489 4.171848 1.109123 3.840941 3.614082 4.299245 2.165902 4.887002 5.431823 3.174542 4.408931 3.076246 3.753390 2.659434 3.820348 5.261589 1.766698 0.000000 3.277609 2.114446 4.075104 2.669422 4.473685 2.869740 2.191493 4.954394 1.114732 6.020641 4.257231 6.301993 4.337166 2.937034 6.714896 2.175777 4.704533 2.394317 4.331008 3.089537 2.515050 5.255300 4.634954 0.000000 5.899334 5.012072 3.489185 4.739017 2.182916 7.204504 7.380362 3.925341 6.403229 1.109587 2.832383 3.318268 8.265943 7.658978 2.159123 6.968501 3.779539 4.973183 2.433528 7.531965 8.380649 4.913980 4.331984 6.537890 0.000000 5.200189 5.048831 2.927210 4.272222 2.190946 6.578913 7.120270 3.627902 6.399687 1.112867 2.682068 3.174862 7.525556 6.878408 2.163961 7.311603 2.676698 4.394502 3.082356 7.370910 8.122155 4.349153 4.415821 6.445436 1.769175 0.000000 4.190832 2.980863 2.946717 2.790751 2.207818 4.894389 4.935204 4.317651 3.744652 3.508602 1.104629 5.037587 6.339977 4.835695 4.752970 4.556064 3.393560 2.259202 2.466004 5.563630 5.656559 5.072488 4.456061 3.336652 3.772561 3.757608 0.000000 5.460514 4.348591 3.547745 4.079564 2.191435 6.425089 6.550885 4.746838 5.369628 2.702061 1.106519 4.928610 7.771399 6.436238 4.181504 6.032607 3.827839 3.752572 2.567587 7.048104 7.355812 5.650156 5.041567 5.086418 2.550161 2.834694 1.781428 0.000000 4.378630 4.065058 2.819236 3.235137 2.203741 5.362332 5.870784 4.287859 5.010323 2.888098 1.107942 4.727255 6.619023 5.188409 4.221557 6.071388 2.663901 2.701656 3.096468 6.474203 6.671569 4.921060 4.842955 4.652069 3.354020 2.593898 1.794291 1.786208 0.000000 4.974521 5.095224 3.535952 4.768517 3.987798 6.356791 6.667986 2.240349 6.463324 3.521183 5.496147 1.099483 6.683575 7.452995 2.128442 7.080256 3.808143 5.689969 4.070323 6.277682 7.767557 2.511059 2.684931 7.148067 4.208204 4.114613 6.116833 6.002964 5.811182 0.000000 2.645375 4.855838 4.918671 4.068816 6.401742 2.181275 3.511004 5.069748 4.735162 7.362065 6.837911 6.386855 1.104113 2.741919 7.319496 6.022051 4.757314 4.373486 6.800954 3.689304 3.895264 4.289591 5.311544 5.031497 8.385234 7.430566 6.621928 7.943617 6.608654 6.758328 0.000000 2.582894 4.226247 4.750035 3.912887 6.203540 2.176871 2.789480 4.487818 4.111818 7.206735 6.911822 5.853403 1.103523 3.493022 6.970314 5.097114 4.950577 4.567128 6.330954 2.435784 3.316833 3.732064 4.396831 4.772572 8.162145 7.533496 6.653097 7.978727 6.960755 6.091327 1.787890 0.000000 3.379300 4.919037 5.789500 4.619587 7.152280 2.187668 2.807820 5.908348 4.306499 8.325054 7.526082 7.352717 1.105296 2.830742 8.340135 5.320822 5.916456 4.905321 7.320151 2.937202 2.739128 5.269284 5.822958 4.661616 9.254688 8.557922 7.074209 8.608689 7.480598 7.726052 1.794865 1.796314 0.000000 2.679748 4.385538 4.493175 3.399588 5.622567 2.182122 3.527265 5.388176 4.144025 6.757660 5.473527 6.705213 2.794737 1.103884 7.239451 5.627861 4.230445 2.999284 6.168224 4.338051 3.803347 5.037761 5.727585 3.852756 7.670174 6.657203 5.103028 6.535285 5.067546 7.421390 2.546926 3.771771 3.231582 0.000000 3.455426 4.580023 5.526652 4.128693 6.573704 2.189087 2.903762 6.294642 3.758396 7.903055 6.400172 7.746565 2.750413 1.105606 8.384621 5.002330 5.564345 3.788767 6.867900 3.814254 2.642855 5.985445 6.335588 3.438051 8.729889 7.980970 5.765712 7.424227 6.219219 8.429513 3.026629 3.789542 2.595091 1.791003 0.000000 2.874598 3.464705 4.310654 2.923933 5.094084 2.224889 2.817268 5.386081 2.909275 6.473143 4.712978 6.756198 3.515315 1.104008 7.174586 4.303868 4.404784 2.253641 5.428410 3.869969 2.995089 5.357032 5.483382 2.280278 7.211220 6.542430 4.033251 5.698867 4.560185 7.597132 3.787576 4.368540 3.828443 1.788343 1.782800 0.000000 6.157527 5.899113 3.971491 5.476487 3.553357 7.623665 7.969989 3.524505 7.382443 2.245866 4.776986 2.130878 8.283397 8.384833 1.099312 8.008537 4.067764 6.069014 3.819673 7.842872 9.065838 4.216189 4.116940 7.797220 2.510026 2.677103 5.692255 4.877121 5.056312 2.448163 8.281388 7.927748 9.355473 8.268511 9.460559 8.254976 0.000000 4.423479 2.667009 4.966232 4.040206 5.343489 4.219537 2.817055 4.938127 2.173593 6.677557 5.858592 6.134994 5.118369 5.213332 6.849474 1.104366 5.950940 4.583366 4.655300 2.531172 3.233376 5.274686 4.027390 3.095486 7.068767 7.489854 5.194673 6.522740 6.605252 6.650556 6.103676 4.897890 5.393237 6.144588 5.583004 5.046735 7.813876 0.000000 4.864187 2.649022 4.940167 4.018969 4.880774 4.750311 3.520544 5.365950 2.175405 6.303961 4.981696 6.463269 6.001801 5.310294 6.847874 1.103575 5.913047 4.197017 4.169910 3.752516 3.861474 5.939291 4.620783 2.505306 6.516319 7.064089 4.143015 5.475662 5.809089 7.193633 6.874753 6.034632 6.319074 6.230644 5.750634 4.776476 7.815952 1.788276 0.000000 4.957172 3.394297 5.828383 4.588112 6.158893 4.314920 2.839974 6.183372 2.179360 7.642678 6.251056 7.485012 5.346994 4.843063 8.080974 1.105236 6.687343 4.738367 5.609090 3.094043 2.688589 6.474308 5.444953 2.535404 8.019248 8.317991 5.350637 6.910401 6.892379 8.126920 6.338642 5.459992 5.361793 5.904422 4.954462 4.511517 9.102769 1.794678 1.794333 0.000000 0.8311534 0.3243356 0.2959265 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9755 LenP2D= 31725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.84D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -696.968907180455 -697.092854470744 -0.123947290290 -697.364993686618 -0.272139215874 -697.369616364819 -0.004622678201 -697.374658095134 -0.005041730315 -697.374818099681 -0.000160004547 -697.374834442720 -0.000016343039 -697.374839313873 -0.000004871154 -697.374921748264 -0.000082434391 -697.374922131210 -0.000000382946 -697.374922108563 0.000000022646 -697.374922236754 -0.000000128191 -697.374922238511 -0.000000001757 -697.374922238632 -0.000000000121 -697.374922238718 -0.000000000086 -697.374922238715 0.000000000003 -697.374922239 16 6.943924979580e+02 -4.087364586588e+03 1.464040803659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.52153788e-01 3.59493083e-01 -3.09007499e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 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 0.013445552 -0.019531656 -0.000906058 0.016885251 0.011031522 0.006909472 -0.000145174 0.003645500 -0.005167657 0.005024699 -0.008102726 0.002052085 0.002257955 0.001444496 0.000526508 -0.010828397 -0.005318447 0.000621012 -0.005045270 -0.001772268 0.006141788 -0.013026566 -0.000941450 0.003668459 -0.003265817 0.005155710 0.004533598 -0.000945555 0.005323222 -0.004167924 -0.001433641 0.005425769 0.000604621 -0.011976348 -0.006632740 0.010717650 -0.001834642 -0.003179178 0.000553079 -0.003130240 -0.000729220 -0.005539116 0.017392871 0.003683778 -0.007475820 -0.001003739 0.006010592 0.000826187 -0.000957788 0.005801481 0.001947718 0.002277681 0.001599160 -0.003879629 0.000800836 -0.005130657 -0.003296410 0.002358925 0.001076209 -0.001537652 -0.002776405 0.001589205 -0.002700785 0.001813534 0.000834962 0.000223429 0.000933443 -0.002828603 -0.003117046 -0.004049015 0.001434927 0.001000258 0.000673714 0.000538317 -0.000539321 -0.000293228 0.000556174 -0.002680208 -0.004807048 0.003723520 -0.001785860 0.005551103 0.004117751 -0.001171686 0.000125779 -0.006948275 -0.004060312 0.004998575 -0.002752681 0.005892752 0.000690112 -0.001683900 -0.005237676 0.001868906 0.001946604 0.003956427 -0.008291357 0.001055797 0.000923582 0.002206201 -0.004032664 -0.001576925 -0.007155390 -0.000196868 0.000883462 0.001064872 0.006880454 -0.001727575 0.006031385 -0.003898323 0.005266491 0.000168023 -0.004967209 0.001557298 0.001691860 0.003401069 -0.002655424 -0.007295658 0.002370646 0.000417210 0.019531656 0.005240662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.385146769927 -697.385172248530 -0.000025478603 -697.385171969259 0.000000279271 -697.385172381201 -0.000000411942 -697.385172393210 -0.000000012009 -697.385172394612 -0.000000001402 -697.385172394809 -0.000000000198 -697.385172394869 -0.000000000060 -697.385172395 8 6.937110074913e+02 -4.057194522268e+03 1.449404919603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 -18.757257 -18.754379 -9.979184 -9.960995 -9.952135 -9.897408 -9.891367 -9.889650 -9.889165 -9.886574 -9.883573 -9.882932 -9.881334 -9.880808 -9.874577 -9.874407 -0.957934 -0.896439 -0.756113 -0.734307 -0.687974 -0.677056 -0.665082 -0.626160 -0.623618 -0.604792 -0.580343 -0.535912 -0.531949 -0.499314 -0.489832 -0.457413 -0.437837 -0.428276 -0.425778 -0.407631 -0.404463 -0.389462 -0.378150 -0.373794 -0.363623 -0.355628 -0.348923 -0.345240 -0.339236 -0.334422 -0.331604 -0.328402 -0.320229 -0.317757 -0.312527 -0.303375 -0.298880 -0.297236 -0.279975 -0.267748 -0.258656 -0.253591 -0.247224 -0.209452 -0.206374 -0.192138 0.002630 0.060753 0.066038 0.083605 0.085409 0.091041 0.106162 0.110973 0.113839 0.119200 0.124977 0.133528 0.136006 0.140708 0.143760 0.146529 0.149090 0.154205 0.158747 0.159953 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22.477283 22.551912 22.555112 22.597544 22.637872 22.638838 22.642552 22.648679 22.661460 22.676955 22.696805 22.702404 22.746876 41.572665 41.614864 29.116689 29.116397 15.959804 15.961466 15.959837 15.955859 15.956783 15.959100 15.955846 15.955824 15.957228 15.955370 15.955608 15.958023 15.956639 15.956721 2.298434 2.637138 1.376754 1.466104 1.541996 1.471970 1.516277 1.343179 1.407272 1.497943 1.564812 1.527989 1.441833 1.414623 1.411006 1.214915 1.348600 1.219841 1.093333 1.066026 1.245133 1.203027 1.091448 1.146131 1.097728 1.124712 1.127595 1.075877 1.222777 1.219618 1.125257 1.289072 1.178106 1.255892 1.264950 1.199226 1.369493 1.354504 1.762091 1.462393 1.551351 1.685091 1.612417 2.122657 2.365060 1.206660 1.343791 1.609555 2.048648 1.562580 1.233488 1.166074 1.155753 1.173454 1.155323 1.115655 1.350685 1.322444 1.123151 1.160626 1.146294 1.291810 1.408475 1.211175 1.074310 1.334072 1.181140 1.355418 1.100278 1.231038 1.274188 1.261079 1.091161 1.348811 1.268533 1.399232 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57.385968 57.387692 57.392683 57.377671 105.842392 105.843871 6.937110074913D+02 PT2085.800S Thu Jan 4 16:58:41 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 O O 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 -0.270672 -0.256375 -0.140479 -0.067864 -0.051367 0.375666 -0.457880 -0.493447 0.014628 -0.476951 -0.789029 -0.214525 -0.760340 -0.763475 -0.215656 -0.747518 0.237482 0.222306 0.248149 0.219486 0.205590 0.227057 0.247565 0.200325 0.205294 0.205894 0.219561 0.218072 0.216153 0.204907 0.230602 0.236175 0.204576 0.241505 0.225792 0.218511 0.204219 0.232047 0.235709 0.208306 0.00000 -9.89741 -9.89137 -9.88965 -9.88917 -9.88657 -9.88357 -9.88293 -9.88133 -9.88081 -9.87458 -9.87441 -0.95793 -0.89644 -0.75611 -0.73431 -0.68797 -0.67706 -0.66508 -0.62616 -0.62362 -0.60479 -0.58034 -0.53591 -0.53195 -0.49931 -0.48983 -0.45741 -0.43784 -0.42828 -0.42578 -0.40763 -0.40446 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S 1.13241 0.85927 0.94204 0.94794 0.96388 1.10657 1.33357 0.20031 0.33103 0.47089 1.13241 0.85929 0.94435 0.93245 1.04264 1.15786 1.20520 0.28903 0.32699 0.37408 1.17431 0.81399 0.72071 0.62230 0.84901 0.88748 0.88978 -0.00087 0.08413 0.10026 1.17457 0.81389 0.75725 0.58208 0.88437 0.72813 0.86496 0.03702 0.05705 0.15301 1.17433 0.81415 0.72206 0.56098 0.85022 0.87279 0.88852 0.02124 0.07417 0.07107 1.17455 0.81389 0.74661 0.46023 0.69385 0.89704 0.88714 -0.03236 0.00825 -0.00531 1.17428 0.81415 0.72598 0.61760 0.89715 0.86891 0.90502 0.19666 0.08070 0.15973 1.17424 0.81418 0.72277 0.65699 0.88287 0.92440 0.87527 0.09412 0.21624 0.12860 1.17447 0.81402 0.74334 0.53563 0.71464 0.88444 0.93472 0.01842 0.04060 0.11801 1.17429 0.81417 0.72491 0.64998 0.87978 0.89353 0.89414 0.13047 0.16232 0.14579 1.17425 0.81429 0.72321 0.72164 0.91928 0.90649 0.88004 0.24282 0.22909 0.17098 1.17446 0.81415 0.75187 0.51403 0.89580 0.81777 0.86458 0.01094 0.20173 0.16292 1.17424 0.81422 0.72649 0.70352 0.91115 0.87936 0.92384 0.20537 0.16077 0.23800 1.17424 0.81429 0.72523 0.69353 0.91511 0.92695 0.87237 0.22260 0.24339 0.14662 1.17445 0.81418 0.75086 0.50939 0.93026 0.81058 0.84115 0.10666 0.17318 0.10196 1.17423 0.81428 0.72577 0.69953 0.92357 0.89633 0.89858 0.21369 0.19231 0.19166 0.51329 0.25508 0.52076 0.26605 0.51467 0.23602 0.51037 0.26980 0.51091 0.29240 0.51034 0.25748 0.50727 0.25477 0.51743 0.29139 0.51246 0.28167 0.50981 0.28654 0.51299 0.25965 0.51082 0.27615 0.51066 0.28154 0.51619 0.28620 0.50918 0.26313 0.50926 0.25723 0.50973 0.28991 0.50840 0.25406 0.50915 0.27476 0.51321 0.27241 0.51608 0.28631 0.50841 0.26482 0.50887 0.25704 0.50916 0.28540 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 O O 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 -0.287916 -0.264315 -0.141091 -0.052317 -0.049526 0.356109 -0.440180 -0.489676 0.021723 -0.469367 -0.782093 -0.208257 -0.736955 -0.734327 -0.212659 -0.729928 0.231636 0.213195 0.249315 0.219830 0.196693 0.232181 0.237956 0.191180 0.205869 0.203646 0.227357 0.213028 0.207805 0.197603 0.227696 0.233510 0.200353 0.237537 0.216087 0.214384 0.197610 0.226772 0.234090 0.205445 0.00000 -9.99407489e-01 3.71841522e-01 -3.97433634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5402 0.9451 -1.0102 2.8925 -90.3489 -100.2104 -98.2606 -0.8068 -1.1428 -1.2253 5.9244 -3.9371 -1.9873 -0.8068 -1.1428 -1.2253 -8.2861 0.7174 9.9921 -2.1161 3.7618 -0.9481 1.8181 -7.8027 4.7371 -5.0251 -3663.5425 -1179.5933 -798.9605 11.3407 13.1576 8.8189 15.3685 9.1345 15.9024 -827.3493 -781.0684 -322.8004 -4.5736 13.1923 -11.4780 0 -697.3851724 7.698E-9 3.776E-5 4.4046536,-2.9271295,-1.4775241,-0.5997996,-0.8496562,-0.9109797 C01 [X(C14H24O2)] -0.9994075 0.3718415 -0.3974336 @ 0.000030277 0.000050540 -0.000077105 -0.000011343 0.000065721 0.000038075 0.000145770 0.000058924 -0.000000149 -0.000154535 -0.000077197 0.000079049 -0.000073026 -0.000057751 0.000035292 0.000028500 -0.000003231 0.000082842 -0.000021059 -0.000001551 -0.000000743 -0.000088876 -0.000020868 -0.000020476 0.000078198 -0.000075702 -0.000002899 -0.000027354 0.000066784 -0.000008597 0.000001919 -0.000014729 0.000060699 -0.000004966 0.000011662 0.000049627 0.000000797 -0.000008361 0.000038639 -0.000015553 -0.000001314 -0.000010788 0.000068393 -0.000027615 -0.000006094 -0.000003046 0.000048313 0.000035235 -0.000027989 -0.000002779 -0.000006166 0.000019397 0.000005181 -0.000088530 -0.000014031 -0.000032273 -0.000026569 0.000016283 -0.000001382 0.000012938 -0.000003099 0.000006626 -0.000034293 0.000011360 0.000024843 -0.000006035 0.000019980 0.000039741 0.000008871 -0.000015586 -0.000004099 -0.000019863 -0.000009142 -0.000002099 -0.000012305 -0.000007818 -0.000031644 -0.000012842 -0.000021868 0.000010365 -0.000041173 0.000030438 0.000025725 -0.000001475 -0.000009708 -0.000058561 -0.000015188 0.000005860 -0.000011252 0.000007380 0.000007351 -0.000017037 -0.000009664 -0.000000850 0.000007538 0.000027051 0.000006850 0.000027846 -0.000007654 0.000012681 -0.000032559 -0.000010647 -0.000018715 -0.000003786 0.000005897 0.000028135 0.000022920 -0.000007323 0.000006859 0.000014095 0.000006524 0.000005045 -0.000008881 0.000002306 0.000007177 0.000015060 -0.000029106 -0.000002705 -0.000007216 -0.000034740 200.14859999999993 AuxInfo=1/0/N:11,16,13,14,15,12,10,8,7,5,9,3,4,6,2,1/E:(3,4)/CRV:5.3,6.3/rA:40OOCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s6;s3;s2s7;s5;s5;s8;s6;s6;s10s12;s9;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000230200 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:11,16,13,14,15,12,10,8,7,5,9,3,4,6,2,1/E:(3,4)/CRV:5.3,6.3/rA:40OOCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s6;s3;s2s7;s5;s5;s8;s6;s6;s10s12;s9;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30932.inp" -scrdir="/scratch/" chk=000230200-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 000230200 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000330 0.000069 0.025446 0.008730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.514803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.6933899160 208 480 208 62 62 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 40 40 40 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 0 200.14859999999993 AuxInfo=1/0/N:11,16,13,14,15,12,10,8,7,5,9,3,4,6,2,1/E:(3,4)/CRV:5.3,6.3/rA:40OOCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s6;s3;s2s7;s5;s5;s8;s6;s6;s10s12;s9;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421506 0.000000 2.421005 2.441067 0.000000 1.462868 1.465939 1.533934 0.000000 3.830445 2.968068 1.558798 2.573077 0.000000 1.502248 2.934851 3.805703 2.486532 5.055229 0.000000 2.479595 2.469578 4.266030 2.866307 5.251752 1.555509 0.000000 2.871105 2.978518 1.550867 2.542136 2.558109 4.260511 4.577491 0.000000 2.889985 1.485266 3.777013 2.429393 4.340106 2.583220 1.545183 4.330547 0.000000 4.953229 4.418745 2.537487 3.918983 1.552492 6.324919 6.652654 3.014813 5.843536 0.000000 4.372832 3.471058 2.599226 3.016828 1.545209 5.348268 5.574323 3.954679 4.511077 2.540865 0.000000 4.321015 4.291095 2.544271 3.890242 2.896891 5.752836 6.078681 1.514767 5.721117 2.526824 4.397602 0.000000 2.388256 4.217213 4.783048 3.740063 6.206439 1.536240 2.548521 4.872807 3.913554 7.305732 6.678593 6.296119 0.000000 2.502949 3.756073 4.455040 3.102728 5.515596 1.548037 2.583191 5.304178 3.227120 6.814111 5.384975 6.724817 2.533808 0.000000 5.100121 4.827099 2.881194 4.378641 2.562975 6.554174 6.894029 2.530821 6.306737 1.517362 3.904076 1.358934 7.278561 7.312002 0.000000 4.276850 2.415431 4.852493 3.741526 5.138439 3.949793 2.567759 5.165786 1.528639 6.591778 5.367313 6.420810 5.080662 4.650915 6.996315 0.000000 2.619680 3.373937 1.110717 2.127702 2.174569 4.039398 4.843334 2.173633 4.550432 2.719666 2.880706 2.880175 4.872951 4.466513 3.076870 5.777357 0.000000 2.106048 2.098085 2.204336 1.113852 2.844854 2.737978 3.217521 3.523687 2.643704 4.231101 2.678338 4.736046 4.139776 2.751361 4.992637 4.027796 2.477319 0.000000 4.164777 2.679015 2.160987 2.862560 1.108555 5.257431 5.129544 2.718532 4.056014 2.170566 2.165530 3.077333 6.435391 5.876216 2.888548 4.545020 3.068853 3.283696 0.000000 2.785470 2.739169 4.459452 3.298059 5.507062 2.175802 1.106605 4.386199 2.160976 6.800519 6.095072 5.844324 2.647457 3.512557 6.812583 2.738664 5.120422 3.932810 5.270864 0.000000 3.439955 3.430503 5.315782 3.857054 6.241193 2.191460 1.107766 5.684745 2.184422 7.683421 6.406505 7.186332 2.911944 2.755125 7.985775 2.861150 5.843605 4.005696 6.103569 1.792041 0.000000 2.560811 3.456348 2.180422 2.826414 3.503753 3.915134 4.461677 1.105949 4.592165 3.926727 4.765864 2.162288 4.203641 5.051891 3.325604 5.547570 2.432307 3.821441 3.771313 4.190274 5.538761 0.000000 3.085598 2.546540 2.180172 2.691306 2.929233 4.234489 4.171848 1.109123 3.840941 3.614082 4.299245 2.165902 4.887002 5.431823 3.174542 4.408931 3.076246 3.753390 2.659433 3.820348 5.261589 1.766697 0.000000 3.277609 2.114446 4.075105 2.669422 4.473685 2.869740 2.191493 4.954394 1.114733 6.020641 4.257231 6.301993 4.337166 2.937033 6.714896 2.175778 4.704533 2.394317 4.331008 3.089537 2.515050 5.255301 4.634955 0.000000 5.899334 5.012071 3.489185 4.739017 2.182916 7.204504 7.380361 3.925340 6.403229 1.109587 2.832383 3.318268 8.265943 7.658978 2.159123 6.968501 3.779539 4.973183 2.433528 7.531964 8.380648 4.913980 4.331984 6.537890 0.000000 5.200188 5.048830 2.927209 4.272222 2.190946 6.578913 7.120269 3.627901 6.399687 1.112866 2.682068 3.174862 7.525556 6.878408 2.163961 7.311603 2.676698 4.394502 3.082357 7.370909 8.122154 4.349152 4.415820 6.445436 1.769176 0.000000 4.190832 2.980862 2.946717 2.790751 2.207818 4.894390 4.935203 4.317651 3.744653 3.508602 1.104629 5.037587 6.339977 4.835695 4.752970 4.556064 3.393560 2.259202 2.466004 5.563630 5.656559 5.072488 4.456061 3.336652 3.772561 3.757608 0.000000 5.460514 4.348590 3.547745 4.079564 2.191435 6.425089 6.550884 4.746838 5.369628 2.702061 1.106519 4.928611 7.771399 6.436238 4.181504 6.032606 3.827839 3.752572 2.567587 7.048103 7.355811 5.650156 5.041567 5.086417 2.550162 2.834694 1.781427 0.000000 4.378630 4.065058 2.819236 3.235137 2.203741 5.362332 5.870783 4.287859 5.010324 2.888098 1.107941 4.727255 6.619023 5.188409 4.221557 6.071389 2.663901 2.701656 3.096468 6.474203 6.671569 4.921060 4.842955 4.652069 3.354020 2.593898 1.794291 1.786208 0.000000 4.974520 5.095224 3.535952 4.768517 3.987798 6.356791 6.667986 2.240349 6.463324 3.521182 5.496147 1.099483 6.683575 7.452995 2.128442 7.080256 3.808143 5.689969 4.070324 6.277682 7.767556 2.511058 2.684930 7.148067 4.208204 4.114612 6.116833 6.002965 5.811181 0.000000 2.645375 4.855839 4.918671 4.068815 6.401741 2.181275 3.511003 5.069748 4.735161 7.362066 6.837911 6.386855 1.104112 2.741918 7.319496 6.022051 4.757314 4.373485 6.800954 3.689303 3.895263 4.289592 5.311544 5.031496 8.385234 7.430565 6.621928 7.943617 6.608654 6.758328 0.000000 2.582893 4.226247 4.750035 3.912886 6.203539 2.176870 2.789479 4.487817 4.111817 7.206735 6.911822 5.853403 1.103523 3.493021 6.970314 5.097114 4.950576 4.567128 6.330953 2.435784 3.316832 3.732064 4.396831 4.772572 8.162145 7.533495 6.653097 7.978726 6.960755 6.091326 1.787890 0.000000 3.379300 4.919037 5.789501 4.619587 7.152280 2.187667 2.807819 5.908348 4.306498 8.325054 7.526082 7.352717 1.105296 2.830742 8.340136 5.320822 5.916456 4.905321 7.320151 2.937201 2.739128 5.269284 5.822958 4.661616 9.254688 8.557921 7.074209 8.608688 7.480598 7.726052 1.794866 1.796314 0.000000 2.679747 4.385538 4.493175 3.399588 5.622567 2.182122 3.527265 5.388175 4.144025 6.757660 5.473527 6.705213 2.794737 1.103885 7.239451 5.627862 4.230445 2.999284 6.168224 4.338050 3.803346 5.037761 5.727585 3.852756 7.670174 6.657202 5.103028 6.535284 5.067545 7.421389 2.546925 3.771771 3.231582 0.000000 3.455427 4.580023 5.526653 4.128694 6.573704 2.189088 2.903762 6.294642 3.758396 7.903056 6.400172 7.746566 2.750414 1.105607 8.384622 5.002330 5.564346 3.788767 6.867900 3.814254 2.642854 5.985446 6.335588 3.438050 8.729890 7.980970 5.765712 7.424227 6.219220 8.429513 3.026630 3.789542 2.595090 1.791004 0.000000 2.874597 3.464704 4.310654 2.923932 5.094084 2.224889 2.817267 5.386081 2.909275 6.473143 4.712978 6.756198 3.515315 1.104008 7.174586 4.303868 4.404783 2.253641 5.428409 3.869968 2.995088 5.357032 5.483382 2.280277 7.211220 6.542430 4.033250 5.698866 4.560185 7.597132 3.787575 4.368539 3.828442 1.788343 1.782800 0.000000 6.157527 5.899114 3.971491 5.476487 3.553358 7.623666 7.969989 3.524505 7.382443 2.245865 4.776986 2.130879 8.283398 8.384833 1.099312 8.008538 4.067764 6.069015 3.819674 7.842873 9.065838 4.216189 4.116941 7.797220 2.510026 2.677103 5.692254 4.877121 5.056312 2.448163 8.281388 7.927747 9.355473 8.268511 9.460560 8.254975 0.000000 4.423478 2.667009 4.966232 4.040205 5.343488 4.219536 2.817055 4.938128 2.173593 6.677557 5.858592 6.134995 5.118368 5.213331 6.849474 1.104366 5.950940 4.583366 4.655300 2.531172 3.233376 5.274685 4.027390 3.095486 7.068767 7.489853 5.194673 6.522740 6.605252 6.650556 6.103675 4.897889 5.393236 6.144587 5.583003 5.046734 7.813877 0.000000 4.864187 2.649021 4.940168 4.018968 4.880774 4.750311 3.520544 5.365950 2.175404 6.303961 4.981696 6.463269 6.001801 5.310293 6.847873 1.103575 5.913046 4.197017 4.169909 3.752515 3.861473 5.939291 4.620783 2.505306 6.516319 7.064088 4.143014 5.475662 5.809089 7.193633 6.874752 6.034631 6.319073 6.230644 5.750633 4.776475 7.815952 1.788276 0.000000 4.957172 3.394297 5.828383 4.588112 6.158893 4.314920 2.839975 6.183373 2.179360 7.642679 6.251056 7.485013 5.346994 4.843062 8.080974 1.105237 6.687344 4.738367 5.609090 3.094043 2.688590 6.474308 5.444953 2.535405 8.019248 8.317991 5.350638 6.910401 6.892380 8.126920 6.338642 5.459991 5.361793 5.904422 4.954462 4.511518 9.102769 1.794678 1.794333 0.000000 C14H24O2 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 0 200.14859999999993 AuxInfo=1/0/N:11,16,13,14,15,12,10,8,7,5,9,3,4,6,2,1/E:(3,4)/CRV:5.3,6.3/rA:40OOCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s6;s3;s2s7;s5;s5;s8;s6;s6;s10s12;s9;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8311533 0.3243356 0.2959265 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= 10440 NPrTT= 51768 LenC2= 9755 LenP2D= 31725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.84D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 204 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -697.000057677162 -697.116109871176 -0.116052194014 -697.373216319050 -0.257106447875 -697.378959976771 -0.005743657721 -697.385031230684 -0.006071253913 -697.385210995852 -0.000179765168 -697.385231957300 -0.000020961448 -697.385237864072 -0.000005906772 -697.385117319636 0.000120544436 -697.385117680173 -0.000000360537 -697.385117634654 0.000000045519 -697.385117751230 -0.000000116576 -697.385117753615 -0.000000002385 -697.385117753650 -0.000000000035 -697.385117753685 -0.000000000035 -697.385117754 15 6.937112291502e+02 -4.057194617969e+03 1.449404881149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813830. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 1.68D+02 6.06D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 3.42D+01 2.48D+00. 120 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 6.37D-02 3.28D-02. 120 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.26D-05 2.47D-04. 54 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.13D-09 3.07D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 5.71D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 537 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.602 -3.689 142.970 -4.230 6.864 136.027 267.724 -11.070 230.697 -16.447 13.712 229.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3016.800S Thu Jan 4 17:11:32 2018 -18.75726 -18.75439 -9.97918 -9.96100 -9.95213 -9.89741 -9.89136 -9.88964 -9.88916 -9.88657 -9.88357 -9.88294 -9.88133 -9.88080 -9.87457 -9.87441 -0.95794 -0.89644 -0.75611 -0.73431 -0.68798 -0.67706 -0.66508 -0.62616 -0.62362 -0.60479 -0.58034 -0.53591 -0.53195 -0.49932 -0.48983 -0.45741 -0.43784 -0.42828 -0.42577 -0.40763 -0.40446 -0.38946 -0.37815 -0.37379 -0.36362 -0.35563 -0.34892 -0.34524 -0.33924 -0.33442 -0.33161 -0.32840 -0.32023 -0.31776 -0.31253 -0.30337 -0.29888 -0.29724 -0.27998 -0.26775 -0.25866 -0.25359 -0.24722 -0.20945 -0.20638 -0.19214 0.00263 0.06076 0.06604 0.08360 0.08541 0.09105 0.10616 0.11098 0.11384 0.11920 0.12498 0.13353 0.13600 0.14071 0.14376 0.14652 0.14909 0.15421 0.15874 0.15995 0.16892 0.17417 0.17601 0.18411 0.18723 0.18836 0.18987 0.19422 0.19664 0.19829 0.20636 0.21496 0.21698 0.22163 0.23086 0.23291 0.25184 0.25298 0.26065 0.26647 0.27010 0.28313 0.28677 0.29085 0.30363 0.30794 0.32044 0.32296 0.32842 0.32885 0.34301 0.34353 0.35011 0.36324 0.36592 0.37348 0.38242 0.38900 0.39355 0.40017 0.40821 0.41970 0.42507 0.42577 0.43920 0.44506 0.45424 0.46623 0.47344 0.49641 0.50045 0.51009 0.51729 0.53770 0.56017 0.56504 0.57520 0.58225 0.61656 0.62295 0.67096 0.68249 0.74355 0.75366 0.79786 0.81772 0.86549 0.87175 0.88128 0.89906 0.91118 0.92981 0.94336 0.95697 0.96164 0.98264 0.98771 1.00007 1.00159 1.02500 1.04312 1.06145 1.06242 1.07611 1.09149 1.09719 1.11092 1.11642 1.12473 1.13370 1.14284 1.15473 1.16157 1.16486 1.19054 1.20502 1.21530 1.22643 1.25952 1.28115 1.28391 1.31095 1.35040 1.37044 1.39665 1.43312 1.49821 1.55703 1.80007 1.89351 22.41304 22.47728 22.55192 22.55511 22.59755 22.63787 22.63884 22.64255 22.64868 22.66146 22.67695 22.69681 22.70241 22.74688 41.57266 41.61486 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 O O 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 -0.287924 -0.264365 -0.140954 -0.052224 -0.049402 0.356196 -0.440514 -0.489657 0.021947 -0.469502 -0.782113 -0.208243 -0.736989 -0.734315 -0.212650 -0.729884 0.231609 0.213099 0.249259 0.219888 0.196744 0.232184 0.237919 0.191116 0.205875 0.203659 0.227372 0.213028 0.207795 0.197597 0.227723 0.233514 0.200377 0.237526 0.216083 0.214355 0.197609 0.226758 0.234067 0.205437 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 O O C C C C C C C C C C C C C C -0.287924 -0.264365 0.090655 0.160875 0.199858 0.356196 -0.023882 -0.019555 0.213064 -0.059968 -0.133918 -0.010646 -0.075375 -0.066351 -0.015041 -0.063622 0.00000 9.93631820e-01 3.93288018e-01 3.91065808e-01 1.79602413e+02 -3.68892884e+00 1.42970230e+02 -4.23039888e+00 6.86385607e+00 1.36027011e+02 -19.2820 -10.4798 -6.9532 -0.0010 -0.0009 -0.0006 36.8422 59.7228 75.5216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5982 59.7127 75.4936 121.6697 131.9508 142.7785 155.7261 163.7555 195.8974 201.0416 212.2703 220.8167 249.2473 267.9081 305.2694 319.0212 347.2442 360.8346 380.4907 423.4812 438.7905 451.3525 454.8785 472.0325 483.2629 497.8785 626.0664 645.3269 668.3787 737.6130 768.1986 784.6934 827.4005 839.0820 872.1427 887.6129 894.6956 911.4457 917.8338 920.3701 939.8527 947.2164 959.3268 972.7520 973.6694 990.8441 1017.3067 1041.7673 1056.7478 1085.6575 1090.4537 1092.5797 1117.9677 1128.8965 1143.1684 1151.6375 1169.4839 1201.6200 1212.5001 1224.6998 1228.5173 1260.0533 1277.8628 1286.6394 1291.2817 1295.8527 1305.0463 1321.9178 1335.9453 1346.0870 1354.4868 1357.2627 1364.8358 1373.7511 1379.3762 1383.6622 1388.5568 1390.6914 1431.4189 1453.0858 1454.8781 1459.1051 1462.1042 1465.7748 1470.8323 1471.5496 1479.3781 1487.2326 1488.5433 1677.8778 2918.5310 2927.6770 2936.2156 2965.6435 2970.2221 2978.4908 2984.1004 2985.0759 2985.5994 2988.9125 2991.1115 3004.1296 3037.2452 3052.4838 3056.3156 3071.4923 3076.8157 3086.2591 3086.7933 3088.0615 3092.6976 3096.0981 3096.7704 3120.0717 3.2369 3.3124 3.5146 2.5436 2.5525 2.6596 1.8572 1.2597 1.8236 1.3494 1.2159 2.2624 1.3695 2.3241 2.3399 2.9882 2.5402 2.4214 2.1283 3.5973 3.0010 3.2280 2.9036 2.4592 3.3909 4.1438 3.3269 3.3032 1.3599 3.5159 3.4311 2.7051 3.0399 2.9212 2.4323 1.8928 2.8213 1.8161 1.9040 1.5068 1.8650 1.9535 1.8158 1.3334 2.1438 1.3086 1.8920 1.7577 2.5487 2.6517 2.0648 2.1825 1.8200 1.3711 1.8609 2.0690 1.5379 1.3393 1.9311 1.5366 1.9475 1.8421 1.2788 1.3760 1.3921 1.2855 1.3270 1.4456 1.3241 1.5705 1.5520 1.5041 1.4643 1.3397 1.5453 1.2137 1.2179 1.2965 1.0909 1.0553 1.0898 1.0484 1.0833 1.0548 1.0575 1.0568 1.0499 1.0517 1.0460 6.4434 1.0832 1.0812 1.0644 1.0377 1.0793 1.0663 1.0472 1.0793 1.0464 1.0364 1.0427 1.0908 1.0962 1.1021 1.0983 1.0986 1.0986 1.0998 1.0835 1.0993 1.0996 1.0999 1.1000 1.0994 0.0026 0.0070 0.0118 0.0222 0.0262 0.0319 0.0265 0.0199 0.0412 0.0321 0.0323 0.0650 0.0501 0.0983 0.1285 0.1792 0.1805 0.1857 0.1815 0.3801 0.3404 0.3875 0.3540 0.3228 0.4666 0.6052 0.7683 0.8105 0.3579 1.1270 1.1930 0.9814 1.2262 1.2118 1.0901 0.8786 1.3306 0.8889 0.9450 0.7520 0.9706 1.0327 0.9846 0.7434 1.1974 0.7570 1.1537 1.1239 1.6769 1.8414 1.4466 1.5350 1.3402 1.0295 1.4328 1.6167 1.2392 1.1394 1.6727 1.3579 1.7318 1.7232 1.2304 1.3421 1.3676 1.2719 1.3316 1.4884 1.3923 1.6766 1.6776 1.6325 1.6070 1.4896 1.7323 1.3691 1.3835 1.4773 1.3169 1.3128 1.3590 1.3150 1.3644 1.3352 1.3479 1.3483 1.3539 1.3706 1.3655 10.6878 5.4361 5.4600 5.4067 5.3774 5.6102 5.5734 5.4944 5.6663 5.4954 5.4550 5.4961 5.8002 5.9582 6.0505 6.0444 6.1063 6.1276 6.1719 6.0829 6.1767 6.1965 6.2119 6.2152 6.3055 0.0423 0.9317 0.5011 0.3680 0.3144 0.3841 2.8418 1.0599 0.0919 0.2346 0.5977 0.7615 0.3265 1.4665 0.8657 2.5103 1.2138 0.3846 0.0551 4.6226 1.4434 0.4407 1.7062 3.8307 1.2843 1.4320 0.9774 10.8765 48.5640 3.1525 4.7636 2.3825 7.6830 9.9380 26.4915 17.6592 55.2190 3.3754 13.3701 11.6222 6.7913 27.7500 18.4237 12.4922 64.9866 6.4275 0.1570 22.9006 18.4203 8.7574 3.0988 29.5436 3.5917 11.8240 48.7759 32.2331 14.6734 22.1184 32.3551 2.7396 10.6952 38.1527 2.3384 6.1085 18.0957 17.1869 6.5239 0.5648 6.6618 2.4970 3.0217 23.0489 7.6011 34.3403 6.8536 13.5312 21.2459 17.8717 6.1609 4.4212 5.0260 15.5937 10.6861 4.5494 2.7064 6.9539 8.9081 13.5796 12.6633 5.8102 19.2446 69.8721 44.7843 35.8370 7.8654 7.4691 18.6673 27.8822 24.6778 28.3868 35.9010 38.4275 17.9500 21.2383 56.5940 48.8043 27.3293 15.7564 9.7975 24.3116 47.4874 34.5517 30.3738 82.4767 8 8 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 0.01 0.01 0.02 0.01 -0.02 -0.06 0.00 0.00 -0.04 0.00 0.01 -0.03 -0.01 -0.03 0.09 0.00 0.02 0.04 0.01 -0.03 -0.01 -0.01 0.12 -0.09 0.01 -0.02 -0.08 0.00 -0.06 0.07 -0.01 -0.16 0.17 -0.01 0.13 -0.10 0.02 0.00 0.13 -0.04 0.10 0.04 -0.01 0.04 -0.03 0.01 -0.08 -0.14 0.04 -0.07 -0.10 -0.01 0.04 -0.04 -0.04 0.06 0.16 0.03 -0.08 0.01 0.01 -0.02 -0.01 0.00 0.13 -0.19 -0.03 0.20 -0.04 0.01 0.04 -0.11 -0.02 -0.06 0.16 0.02 -0.16 0.02 -0.03 -0.11 0.21 -0.03 -0.21 0.27 0.04 -0.25 0.10 -0.01 0.20 -0.16 0.01 0.04 0.17 0.05 -0.06 0.14 0.02 0.01 0.15 -0.05 0.13 0.07 -0.04 0.11 0.06 -0.05 0.12 -0.02 -0.01 0.05 -0.04 0.02 -0.14 -0.12 0.02 -0.07 -0.20 0.02 -0.08 -0.17 0.01 0.00 0.10 -0.04 -0.01 0.10 0.00 -0.02 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