Gaussian 09 GINC-KIMIK2069 CBGUSER 000292549 EM64L-G09RevD.01 9-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 250.14609999999988 0 1 AuxInfo=1/0/N:13,11,9,18,16,12,17,10,8,19,14,15,5,7,6,3,4,1,2/E:(16,17)(18,19)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34O1O1O1O1NNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s8;s5s8;s9;s5s11;s8;s5;s6s14;s14;s15;s16;s7s17s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6844.inp" -scrdir="/scratch/" chk=000292549.chk nprocshared=4 mem=3GB #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 000292549 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 6 6 7 7 10 12 14 15 19 9 10 13 20 11 21 22 23 24 12 25 26 27 28 29 30 31 15 16 17 18 32 19 33 19 34 1.2209 1.2235 1.2223 1.221 1.4917 1.4981 1.3646 1.4592 1.4609 1.5406 1.5484 1.5274 1.1237 1.5327 1.1065 1.1073 1.1167 1.1067 1.5363 1.1095 1.1073 1.1147 1.1147 1.0949 1.0974 1.0984 1.4391 1.4495 1.4082 1.3667 1.0928 1.3902 1.1051 1.426 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 1 1 2 3 3 4 9 9 9 10 10 13 8 8 8 11 11 21 5 5 5 8 8 23 9 9 9 12 12 25 5 5 5 11 11 27 8 8 8 29 29 30 5 5 15 6 6 14 14 14 18 15 15 19 16 16 19 7 7 17 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 14 14 2 15 15 4 19 19 10 13 20 13 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 15 16 16 14 17 17 18 32 32 19 33 33 19 34 34 17 18 18 111.2714 126.1167 121.8549 123.9942 117.8206 118.1595 124.6436 117.5605 117.7958 109.8447 111.3918 108.8173 109.7146 108.3227 108.6833 110.9061 110.3677 109.6212 110.3028 109.8571 105.6536 111.1254 106.9026 111.8946 110.1633 111.1966 105.3037 111.3612 109.8042 110.2163 109.9889 109.4271 105.8976 110.0954 111.1029 107.8757 110.3699 110.7611 106.5565 112.7181 111.086 111.3047 107.2674 107.7088 106.4506 125.5781 118.1772 115.8192 124.3168 115.2487 120.1609 121.6491 118.6649 119.6632 120.4234 119.4789 120.0768 120.0432 121.5498 118.4066 120.694 119.5051 119.7617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 1 1 2 2 3 3 4 4 10 10 10 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 9 10 10 10 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 5 5 16 16 5 5 15 15 6 6 14 14 14 14 32 32 15 15 33 33 16 16 34 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 23 24 8 23 24 11 27 28 11 27 28 15 16 15 16 14 17 14 17 17 18 17 18 11 21 22 11 21 22 11 21 22 5 23 24 5 23 24 5 23 24 29 30 31 29 30 31 29 30 31 12 25 26 12 25 26 12 25 26 5 27 28 5 27 28 5 27 28 6 17 6 17 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 17 59.5513 -60.6888 -175.4867 -110.5641 129.1958 14.3979 -58.9653 178.4544 62.005 111.6384 -10.942 -127.3914 3.8246 -168.3523 -165.3198 22.5033 -152.938 33.0843 28.8313 -145.1465 178.1523 0.4331 -1.9645 -179.6836 53.7905 -68.7584 175.2709 175.5628 53.0138 -62.9568 -64.6386 172.8125 56.8418 -56.3574 61.9318 178.2894 -179.1256 -60.8364 55.5212 62.3767 -179.3341 -62.9765 -62.4373 57.9823 176.4161 59.4104 179.83 -61.7361 177.6848 -61.8956 56.5382 -54.6534 67.4177 -176.2958 67.9332 -169.9958 -53.7092 -175.9952 -53.9241 62.3624 56.5018 179.5128 -62.7231 -65.4623 57.5486 175.3127 178.6017 -58.3873 59.3768 30.7481 -155.5528 -156.9117 16.7874 159.0953 -19.1594 -13.8404 167.9049 165.5228 -12.8131 -8.7253 172.9387 2.5435 -177.2158 -179.2189 1.0218 179.0277 -3.2589 -2.6463 175.0671 -175.8626 6.3967 3.9042 -173.8365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 204 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 34 34 34 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= 53745 LenC2= 9277 LenP2D= 30438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00394 0.00425 0.00525 0.00611 0.00886 0.01051 0.01555 0.01607 0.01682 0.01918 0.02008 0.02056 0.02108 0.02144 0.02213 0.02467 0.02779 0.03768 0.04128 0.04265 0.04414 0.04587 0.04861 0.05045 0.05472 0.05578 0.05596 0.05911 0.06144 0.07252 0.08003 0.08185 0.08879 0.09001 0.09384 0.09632 0.09845 0.10172 0.12309 0.14097 0.15509 0.15817 0.15880 0.15995 0.16001 0.16014 0.16070 0.17574 0.21143 0.22420 0.22642 0.23603 0.24178 0.24800 0.24940 0.25010 0.25076 0.25352 0.26922 0.27479 0.28340 0.28566 0.28931 0.29909 0.31300 0.31908 0.32014 0.32138 0.32377 0.32645 0.32752 0.32865 0.32905 0.32998 0.33158 0.33529 0.33833 0.33897 0.33986 0.34246 0.34478 0.34934 0.36335 0.37831 0.40098 0.41308 0.43336 0.45736 0.51144 0.55617 0.65017 0.75092 0.93475 0.94177 0.94621 RFO step: Lambda=-9.47440001D-08. 1 2 3 0.00138846 0.00000130 0.00000000 0.00000103 0.00000030 0.00000030 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 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 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 2.44426 2.44883 2.44968 2.44552 2.81249 2.80662 2.61423 2.79455 2.77368 2.92486 2.92142 2.91334 2.08942 2.91558 2.09970 2.09022 2.10721 2.07551 2.92342 2.09107 2.09129 2.08085 2.10230 2.09339 2.08836 2.08867 2.74034 2.72404 2.66215 2.63338 2.06389 2.64955 2.06551 2.68195 2.06580 1.97322 2.15670 2.12415 2.15204 2.06033 2.06882 2.16453 2.05418 2.06447 1.89970 1.95547 1.90151 1.92180 1.87747 1.90615 1.93494 1.90596 1.91893 1.91678 1.92163 1.86422 1.97226 1.86321 1.92735 1.89089 1.93926 1.86574 1.95249 1.91348 1.93392 1.89657 1.88855 1.87684 1.92654 1.91098 1.91698 1.90083 1.91627 1.89180 1.94299 1.93090 1.94466 1.87782 1.88671 1.87804 2.17337 2.09548 2.01340 2.15052 1.99582 2.12987 2.14082 2.07684 2.06269 2.08628 2.09297 2.10286 2.08579 2.11794 2.07875 2.08701 2.09085 2.10519 0.99283 -1.08409 -3.10613 -2.40247 1.80379 -0.21824 -0.95797 -3.05034 1.15742 2.43198 0.33961 -1.73581 0.60803 -2.48482 -2.80847 0.38187 -2.75037 0.51565 0.45685 -2.56032 3.10778 -0.01597 -0.03547 3.12397 0.94478 -1.16943 3.07370 3.07434 0.96013 -1.07993 -1.09776 3.07121 1.03116 -0.96264 1.09819 -3.14040 -3.11249 -1.05166 0.99293 1.09516 -3.12719 -1.08260 -1.08163 1.00546 3.09392 1.03524 3.12234 -1.07239 3.09315 -1.10294 0.98552 -0.96485 1.14037 -3.07392 1.14298 -3.03499 -0.96609 -3.09218 -0.98697 1.08193 0.94980 3.04829 -1.16600 -1.16522 0.93326 3.00215 3.08501 -1.09969 0.96920 0.29147 -2.98390 -2.89681 0.11102 3.02447 -0.03471 -0.07269 -3.13187 2.94430 -0.14766 -0.07451 3.11672 -0.00172 -3.10265 3.05810 -0.04284 -3.13017 -0.00657 -0.03850 3.08510 -3.11539 0.04424 -0.01354 -3.13709 0.00006 0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 0.00002 -0.00004 -0.00004 0.00004 -0.00008 -0.00020 0.00004 -0.00002 0.00004 0.00003 -0.00009 0.00004 -0.00003 0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00015 0.00013 0.00020 -0.00006 0.00000 -0.00008 -0.00004 0.00012 0.00001 -0.00001 -0.00011 0.00000 -0.00009 0.00001 0.00010 0.00007 -0.00007 -0.00001 0.00009 -0.00002 0.00002 -0.00009 0.00001 -0.00002 -0.00011 0.00005 0.00002 -0.00005 0.00011 -0.00002 0.00025 -0.00012 0.00000 -0.00011 -0.00012 0.00007 -0.00009 0.00007 0.00004 -0.00001 -0.00003 0.00003 0.00011 -0.00002 0.00006 -0.00011 -0.00008 0.00004 -0.00003 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00010 0.00006 -0.00015 0.00000 0.00006 -0.00006 0.00014 -0.00023 0.00008 0.00007 0.00000 -0.00007 0.00010 0.00000 -0.00010 -0.00060 -0.00054 -0.00056 -0.00110 -0.00104 -0.00107 0.00028 0.00036 0.00028 0.00079 0.00087 0.00079 0.00070 0.00052 0.00015 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0.00004 -0.00003 0.00008 0.00002 -0.00005 0.00006 0.00009 0.00002 0.00013 0.00040 0.00029 0.00026 0.00015 -0.00043 -0.00044 -0.00030 -0.00031 0.00004 -0.00010 0.00014 0.00000 0.00014 0.00018 0.00015 0.00018 -0.00015 -0.00030 -0.00001 -0.00016 0.00002 0.00017 -0.00001 0.00014 0.00015 0.00012 0.00002 -0.00007 0.00004 0.00004 -0.00008 -0.00026 0.00005 -0.00003 -0.00006 0.00005 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00003 0.00027 0.00011 0.00020 -0.00012 0.00000 -0.00014 0.00001 0.00011 0.00003 -0.00002 -0.00020 0.00004 -0.00027 0.00014 0.00015 0.00006 -0.00004 -0.00002 0.00015 0.00003 -0.00004 -0.00013 -0.00001 0.00000 -0.00010 0.00006 0.00005 -0.00007 0.00011 -0.00005 0.00013 0.00005 -0.00009 0.00008 -0.00029 0.00012 -0.00006 0.00006 0.00009 -0.00001 -0.00008 -0.00001 0.00003 -0.00009 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00002 0.00005 0.00002 -0.00001 -0.00006 0.00004 -0.00009 0.00005 0.00020 0.00014 -0.00034 0.00002 0.00000 -0.00001 0.00029 -0.00039 0.00009 0.00006 0.00004 -0.00010 0.00014 0.00001 -0.00014 -0.00040 -0.00061 -0.00074 -0.00115 -0.00137 -0.00149 0.00007 0.00011 0.00011 0.00085 0.00088 0.00088 0.00081 0.00078 -0.00002 -0.00005 -0.00313 -0.00310 -0.00350 -0.00346 -0.00067 -0.00063 -0.00043 -0.00038 -0.00007 0.00004 0.00003 -0.00011 0.00000 -0.00001 -0.00012 -0.00001 -0.00002 0.00031 0.00051 0.00054 0.00026 0.00046 0.00049 0.00034 0.00054 0.00057 0.00010 0.00012 0.00009 0.00022 0.00024 0.00021 0.00013 0.00015 0.00012 -0.00019 -0.00019 -0.00011 -0.00022 -0.00022 -0.00014 -0.00025 -0.00026 -0.00018 0.00028 0.00018 0.00023 0.00024 0.00015 0.00020 0.00030 0.00021 0.00026 0.00060 0.00060 0.00062 0.00063 -0.00063 -0.00063 -0.00066 -0.00066 -0.00016 -0.00021 -0.00017 -0.00022 0.00020 0.00014 0.00020 0.00015 -0.00026 -0.00030 -0.00022 -0.00027 0.00026 0.00031 0.00032 0.00036 2.44441 2.44895 2.44970 2.44545 2.81253 2.80666 2.61414 2.79429 2.77373 2.92483 2.92136 2.91339 2.08938 2.91559 2.09970 2.09022 2.10723 2.07549 2.92343 2.09107 2.09129 2.08086 2.10228 2.09341 2.08839 2.08869 2.74060 2.72415 2.66235 2.63326 2.06389 2.64941 2.06552 2.68206 2.06582 1.97320 2.15650 2.12419 2.15177 2.06047 2.06897 2.16459 2.05414 2.06445 1.89985 1.95550 1.90148 1.92168 1.87746 1.90615 1.93485 1.90602 1.91898 1.91671 1.92173 1.86417 1.97239 1.86326 1.92726 1.89098 1.93897 1.86586 1.95243 1.91354 1.93401 1.89657 1.88847 1.87682 1.92657 1.91089 1.91699 1.90083 1.91628 1.89184 1.94298 1.93091 1.94471 1.87784 1.88670 1.87798 2.17341 2.09539 2.01345 2.15072 1.99597 2.12953 2.14084 2.07684 2.06267 2.08657 2.09258 2.10295 2.08585 2.11798 2.07865 2.08714 2.09086 2.10505 0.99244 -1.08470 -3.10687 -2.40362 1.80243 -0.21974 -0.95790 -3.05024 1.15753 2.43283 0.34050 -1.73493 0.60884 -2.48404 -2.80849 0.38181 -2.75350 0.51255 0.45335 -2.56378 3.10710 -0.01659 -0.03590 3.12359 0.94471 -1.16940 3.07373 3.07423 0.96012 -1.07994 -1.09788 3.07120 1.03114 -0.96233 1.09870 -3.13986 -3.11223 -1.05120 0.99343 1.09550 -3.12665 -1.08202 -1.08153 1.00559 3.09401 1.03547 3.12258 -1.07218 3.09328 -1.10279 0.98563 -0.96503 1.14018 -3.07403 1.14276 -3.03521 -0.96624 -3.09244 -0.98722 1.08175 0.95008 3.04847 -1.16577 -1.16499 0.93340 3.00235 3.08531 -1.09948 0.96946 0.29206 -2.98330 -2.89618 0.11164 3.02384 -0.03534 -0.07334 -3.13253 2.94414 -0.14787 -0.07468 3.11650 -0.00152 -3.10251 3.05830 -0.04269 -3.13042 -0.00688 -0.03872 3.08483 -3.11513 0.04455 -0.01322 -3.13673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.009607 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.725887e-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 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 6 6 7 7 10 12 14 15 19 9 10 13 20 11 21 22 23 24 12 25 26 27 28 29 30 31 15 16 17 18 32 19 33 19 34 1.2934 1.2959 1.2963 1.2941 1.4883 1.4852 1.3834 1.4788 1.4678 1.5478 1.5459 1.5417 1.1057 1.5429 1.1111 1.1061 1.1151 1.0983 1.547 1.1065 1.1067 1.1011 1.1125 1.1078 1.1051 1.1053 1.4501 1.4415 1.4088 1.3935 1.0922 1.4021 1.093 1.4192 1.0932 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 12 1 1 2 3 3 4 9 9 9 10 10 13 8 8 8 11 11 21 5 5 5 8 8 23 9 9 9 12 12 25 5 5 5 11 11 27 8 8 8 29 29 30 5 5 15 6 6 14 14 14 18 15 15 19 16 16 19 7 7 17 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 14 14 2 15 15 4 19 19 10 13 20 13 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 15 16 16 14 17 17 18 32 32 19 33 33 19 34 34 17 18 18 113.0571 123.5698 121.7051 123.3026 118.0484 118.5345 124.0186 117.696 118.2854 108.8448 112.0401 108.9488 110.1113 107.5711 109.2143 110.8642 109.2037 109.9466 109.8237 110.1012 106.8118 113.0022 106.7542 110.4288 108.3403 111.1113 106.8993 111.8692 109.6343 110.8053 108.6656 108.2059 107.5349 110.3828 109.4912 109.8346 108.9095 109.7944 108.3923 111.3253 110.6321 111.4207 107.5914 108.1003 107.6037 124.5247 120.0621 115.3595 123.2159 114.3522 122.0327 122.6598 118.9943 118.1833 119.5348 119.9184 120.485 119.5071 121.3489 119.1037 119.5766 119.7969 120.6185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 1 1 2 2 3 3 4 4 10 10 10 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 9 10 10 10 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 5 5 16 16 5 5 15 15 6 6 14 14 14 14 32 32 15 15 33 33 16 16 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 23 24 8 23 24 11 27 28 11 27 28 15 16 15 16 14 17 14 17 17 18 17 18 11 21 22 11 21 22 11 21 22 5 23 24 5 23 24 5 23 24 29 30 31 29 30 31 29 30 31 12 25 26 12 25 26 12 25 26 5 27 28 5 27 28 5 27 28 6 17 6 17 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 56.8851 -62.1139 -177.968 -137.6514 103.3496 -12.5045 -54.8878 -174.7718 66.3152 139.3424 19.4583 -99.4546 34.8376 -142.3698 -160.9133 21.8793 -157.5846 29.5446 26.1754 -146.6955 178.0625 -0.915 -2.0322 178.9904 54.1322 -67.0035 176.11 176.1468 55.0111 -61.8753 -62.8968 175.9675 59.081 -55.1552 62.9216 -179.9318 -178.3324 -60.2557 56.891 62.7483 -179.175 -62.0283 -61.9729 57.6089 177.2687 59.3151 178.8968 -61.4434 177.2244 -63.1938 56.4659 -55.2816 65.3386 -176.1224 65.4878 -173.8921 -55.353 -177.1691 -56.5489 61.9901 54.4198 174.6539 -66.8071 -66.7624 53.4717 172.0107 176.7581 -63.0078 55.5313 16.6998 -170.9646 -165.9748 6.3607 173.2894 -1.9887 -4.1646 -179.4427 168.6959 -8.4602 -4.269 178.5749 -0.0984 -177.7688 175.216 -2.4544 -179.3453 -0.3765 -2.2057 176.7632 -178.4986 2.5348 -0.7755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:13,11,9,18,16,12,17,10,8,19,14,15,5,7,6,3,4,1,2/E:(16,17)(18,19)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34O1O1O1O1NNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s8;s5s8;s9;s5s11;s8;s5;s6s14;s14;s15;s16;s7s17s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.158201 0.000000 6.208194 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2.101258 4.043433 7.030468 2.172149 2.756606 1.115086 3.280069 2.713218 2.754189 3.109040 3.841043 4.075722 5.057036 5.244106 5.642947 3.072160 2.580582 3.780059 0.000000 3.191226 2.453440 7.210787 6.618110 2.135990 2.431565 6.252559 2.195304 3.486818 1.098311 3.930160 3.428837 2.762985 2.650142 2.696791 3.987958 3.955836 4.932700 4.906537 2.514930 3.802398 4.345097 1.778124 0.000000 6.031762 3.901760 8.404747 8.551612 2.781076 4.779858 7.809000 2.828565 2.179946 3.335366 1.106544 2.171034 4.267617 3.764170 4.698003 4.472033 5.953087 5.748808 6.391669 2.629971 3.097751 2.497567 3.982005 4.185528 0.000000 7.363572 5.395803 9.071570 9.537688 3.431355 6.110969 8.646408 3.511906 2.195006 3.909455 1.106665 2.165114 4.744633 4.565457 5.786621 4.964957 7.007162 6.322700 7.229877 3.822542 2.506403 2.550310 4.082067 4.965849 1.785229 0.000000 6.065671 4.548515 6.592875 7.243760 2.123599 4.806396 6.255439 3.960199 3.499806 3.422813 2.170214 1.101138 5.429251 2.610252 3.984006 2.563948 4.945667 3.868445 4.894774 4.136630 3.859145 4.332498 3.724799 4.246097 2.445956 2.501401 0.000000 6.354787 4.989485 7.385642 7.942703 2.136517 5.193511 7.000957 3.430126 2.864877 2.792828 2.190091 1.112490 4.612582 3.097027 4.472008 3.297333 5.548231 4.645837 5.613003 4.071769 2.710114 3.870347 2.556416 3.768891 3.091427 2.471018 1.795319 0.000000 5.962682 4.815008 10.133747 9.697353 4.173273 5.325757 9.272918 2.201377 2.847655 2.788255 4.246268 4.569800 1.107774 5.317093 5.744579 6.479953 7.045376 7.660171 7.894949 3.104192 2.593429 3.230712 2.546729 3.101330 4.827304 4.935523 5.660835 4.514865 0.000000 6.109878 4.585145 10.837106 10.269253 4.706359 5.456552 9.908890 2.190595 2.801386 3.499123 4.251815 5.042631 1.105115 5.865930 6.173170 7.140710 7.537593 8.342996 8.509559 2.540203 3.076577 2.615064 3.761894 3.790681 4.489026 4.950017 6.038371 5.309374 1.785616 0.000000 4.674258 3.683116 9.753312 8.957460 4.203018 4.250493 8.734489 2.200685 3.528073 2.805900 4.739761 5.026835 1.105275 5.083438 5.077329 6.448404 6.333678 7.479547 7.419692 2.508848 3.797591 3.824819 3.148267 2.584763 4.957744 5.659624 6.012909 5.307706 1.791532 1.783739 0.000000 5.805231 5.025424 4.802143 5.754740 2.675119 4.738445 4.632826 5.139316 5.092676 4.031546 4.043210 2.572951 6.472289 2.190206 3.442602 1.092165 3.910960 2.138308 3.409648 5.366243 5.279446 6.073485 4.169075 4.507172 4.327740 4.450315 2.029165 2.735953 6.586274 7.301327 6.825239 0.000000 2.390338 3.808911 3.986886 2.454791 4.670531 2.600038 2.702181 6.251158 7.321226 5.139960 6.960833 5.971106 7.074984 3.486025 2.171467 3.912877 1.093022 3.443170 2.171507 5.952954 7.847583 8.149507 5.783799 4.462215 6.751401 7.923660 5.967636 6.544055 7.551513 7.962720 6.627415 5.003867 0.000000 6.073995 6.084501 2.435073 3.984007 4.615869 5.368801 2.699217 7.133993 7.385649 5.859696 6.385280 4.960149 8.383447 3.480955 3.912308 2.173014 3.431556 1.093172 2.172202 7.196399 7.635332 8.362639 6.073889 5.942625 6.466288 6.861349 4.368431 5.167855 8.552243 9.291664 8.489273 2.478573 4.333718 0.000000 0.7732892 0.2081165 0.1724582 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 53745 LenC2= 9221 LenP2D= 30116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.515364740146 -929.716550309616 -0.201185569469 -930.016423031052 -0.299872721436 -930.040566038968 -0.024143007916 -930.054808830369 -0.014242791401 -930.067331365521 -0.012522535153 -930.069593086679 -0.002261721158 -930.069810367935 -0.000217281256 -930.069827881213 -0.000017513277 -930.069832156414 -0.000004275202 -930.069680991616 0.000151164798 -930.069680177857 0.000000813759 -930.069681214494 -0.000001036636 -930.069681129926 0.000000084568 -930.069681656060 -0.000000526134 -930.069681708040 -0.000000051979 -930.069681708880 -0.000000000840 -930.069681709266 -0.000000000386 -930.069681709321 -0.000000000055 -930.069681709317 0.000000000005 -930.069681709 20 9.270015069198e+02 -5.131805718929e+03 1.794825118780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10935968e+00 -1.31528799e+00 -1.50154907e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 7 7 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 -0.042796757 0.012918769 0.088405591 0.081171673 0.043217511 -0.032051976 -0.049558693 -0.033985384 -0.078389282 -0.038788026 0.035873259 0.084068306 0.017326393 0.001368204 -0.003057411 -0.032299121 -0.046479953 -0.040812443 0.071414609 -0.000227368 -0.003127465 0.000530630 0.007426201 0.000400851 0.004132608 0.003460024 -0.000708464 -0.004123238 -0.000120529 0.000195774 0.003543651 0.002448362 -0.008221466 -0.006871336 -0.006201098 -0.003027315 0.000758013 0.005657571 0.005173994 -0.005067767 -0.003974011 -0.006653829 -0.013363129 -0.009508879 -0.010901461 0.015980676 0.001484841 0.001380664 -0.004497999 0.006920823 0.013248474 -0.024366874 0.003423576 -0.002631184 0.014205185 -0.005205247 -0.009031232 0.003449671 -0.012741760 0.000917435 -0.000668052 -0.003327877 0.001139556 -0.000650654 0.000541249 0.000518302 0.000763430 0.003247937 -0.002954457 -0.000268643 -0.000316145 -0.005373714 -0.001654134 -0.001553479 0.001670074 -0.000931787 -0.001950955 -0.000168923 0.009526562 0.000270935 0.009323229 0.000484992 0.003971380 0.000299776 0.002022345 -0.008127374 0.000056440 0.004227872 0.002930375 -0.001911371 -0.002796820 0.001218866 0.003954805 -0.005988671 -0.001380106 0.002191182 0.003313248 -0.001761950 -0.006158364 0.001840141 0.000482229 0.002235906 0.088405591 0.022604470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.104638891681 -930.104676203620 -0.000037311938 -930.104674463215 0.000001740405 -930.104676288811 -0.000001825596 -930.104676257080 0.000000031731 -930.104676698273 -0.000000441193 -930.104676775923 -0.000000077649 -930.104676777022 -0.000000001100 -930.104676777174 -0.000000000152 -930.104676777194 -0.000000000020 -930.104676777203 -0.000000000010 -930.104676777 11 9.258966268483e+02 -5.082203906817e+03 1.770859104347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806693 -18.806514 -18.794737 -18.794633 -14.219498 -14.207082 -14.067984 -10.007447 -9.991494 -9.979705 -9.964713 -9.956758 -9.956149 -9.953137 -9.947462 -9.922199 -9.919258 -9.913400 -9.897760 -1.116143 -1.103166 -0.959447 -0.947733 -0.913715 -0.833975 -0.775311 -0.761153 -0.733786 -0.726417 -0.669795 -0.664755 -0.645882 -0.605379 -0.591068 -0.563160 -0.537216 -0.531281 -0.512102 -0.490765 -0.488639 -0.475241 -0.470060 -0.464308 -0.452029 -0.443163 -0.440954 -0.428778 -0.424830 -0.414804 -0.408141 -0.406342 -0.388354 -0.373438 -0.369155 -0.359517 -0.356476 -0.342816 -0.325542 -0.317131 -0.303381 -0.294184 -0.290512 -0.278953 -0.274147 -0.264798 -0.262014 -0.253420 -0.242340 -0.234267 -0.212655 -0.144211 -0.134394 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13277 0.85881 0.99166 0.93343 1.18925 1.17822 0.91637 0.37194 0.39350 0.22724 1.13275 0.85883 0.98804 0.94093 0.92675 1.11031 1.25261 0.22456 0.35994 0.41442 1.13276 0.85883 0.99037 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-0.09837 0.08376 0.04258 1.17431 0.81407 0.74755 0.55835 0.91779 0.82929 0.88919 0.00358 0.21580 0.15359 1.17437 0.81392 0.75512 0.61684 0.91550 0.81433 0.88870 0.17391 0.19590 0.16306 1.17440 0.81398 0.75630 0.57874 0.94087 0.79375 0.87433 0.15466 0.17734 0.15176 1.17431 0.81401 0.76188 0.35969 0.78127 0.89700 0.92033 -0.07865 0.07110 -0.13287 0.51247 0.21915 0.51214 0.29891 0.51408 0.25612 0.51077 0.27153 0.51814 0.23442 0.51137 0.26511 0.51215 0.27987 0.51701 0.25257 0.51171 0.26808 0.50973 0.28781 0.50984 0.26655 0.50981 0.26073 0.51517 0.23695 0.49746 0.17212 0.50570 0.20379 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 O O O O N N N 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 -0.193190 -0.209139 -0.219298 -0.211807 -0.121596 -0.003727 0.015991 -0.009000 -0.439642 -0.453376 -0.394510 -0.412594 -0.737500 0.379646 0.250395 -0.303533 -0.511630 -0.416124 0.431925 0.268381 0.188941 0.229809 0.217693 0.247442 0.223516 0.207983 0.230412 0.220205 0.202459 0.223605 0.229458 0.247875 0.330420 0.290507 0.00000 3.09167057e+00 -1.50673094e+00 -1.49507250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8582 -3.8297 -3.8001 9.5320 -134.0101 -113.5617 -113.0315 -5.4122 -1.0563 -3.1452 -13.8090 6.6394 7.1696 -5.4122 -1.0563 -3.1452 182.6744 23.4178 -66.4424 -19.7643 13.0396 -16.4748 -2.6784 -11.2200 -26.9432 3.8456 -6933.0053 -643.2767 -1273.5644 47.2981 -103.1262 56.0566 -272.8956 -72.3142 -275.3780 -1096.4024 -1221.3747 -327.5035 -115.4877 -31.2945 27.9211 0 -930.1046768 3.848E-9 3.519E-5 -10.2666776,4.9362602,5.3304174,-4.0238123,-0.7853034,-2.3383656 C01 [X(C12H15N3O4)] 3.0916706 -1.5067309 -1.4950725 @ -0.000004767 0.000019447 0.000057181 0.000078421 0.000009393 -0.000006224 -0.000004386 0.000000458 -0.000021612 0.000019460 -0.000003087 -0.000019660 -0.000049419 0.000034253 -0.000019499 -0.000098806 -0.000059712 -0.000085710 -0.000019822 -0.000017522 0.000056830 -0.000020566 0.000002211 -0.000018533 -0.000001865 0.000020376 0.000002569 0.000026347 -0.000015538 0.000004393 0.000006765 -0.000001029 0.000016509 0.000031764 -0.000026578 -0.000009326 -0.000012390 -0.000003528 -0.000009631 0.000025838 -0.000065643 -0.000038632 0.000068638 0.000126096 0.000130605 -0.000051744 -0.000021925 -0.000009360 -0.000006500 -0.000071981 -0.000087868 0.000095267 -0.000006908 0.000005834 -0.000075733 0.000046499 0.000048689 0.000001490 -0.000008442 -0.000000367 0.000004383 -0.000002222 -0.000006411 0.000007467 -0.000007268 -0.000000921 -0.000006424 0.000000277 0.000003385 0.000003740 0.000017209 0.000004352 -0.000006050 -0.000001226 -0.000009272 -0.000010502 0.000001056 -0.000008413 -0.000004088 0.000003827 0.000001710 -0.000006220 0.000009608 0.000002104 0.000002145 -0.000006469 0.000000826 0.000009266 0.000009202 0.000000436 0.000003749 0.000006918 0.000010242 -0.000002038 0.000009848 -0.000006249 0.000011542 0.000005532 0.000012514 -0.000014962 -0.000003132 -0.000000489 250.14609999999988 AuxInfo=1/0/N:13,11,9,18,16,12,17,10,8,19,14,15,5,7,6,3,4,1,2/E:(16,17)(18,19)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34O1O1O1O1NNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s8;s5s8;s9;s5s11;s8;s5;s6s14;s14;s15;s16;s7s17s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292549 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:13,11,9,18,16,12,17,10,8,19,14,15,5,7,6,3,4,1,2/E:(16,17)(18,19)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34O1O1O1O1NNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s8;s5s8;s9;s5s11;s8;s5;s6s14;s14;s15;s16;s7s17s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26519.inp" -scrdir="/scratch/" chk=000292549-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292549 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000078 0.033123 0.008522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.031169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.3435166247 220 516 220 70 70 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 34 34 34 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 0 250.14609999999988 AuxInfo=1/0/N:13,11,9,18,16,12,17,10,8,19,14,15,5,7,6,3,4,1,2/E:(16,17)(18,19)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34O1O1O1O1NNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s8;s5s8;s9;s5s11;s8;s5;s6s14;s14;s15;s16;s7s17s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278785 0.000000 6.289078 7.036300 0.000000 4.813965 6.158555 2.287410 0.000000 4.262337 2.928837 6.409785 6.439034 0.000000 1.293444 1.295865 6.041153 5.000792 3.065285 0.000000 5.036692 5.965253 1.296314 1.294114 5.714497 4.896435 0.000000 4.831728 3.091614 8.776033 8.421755 2.530453 3.868948 7.924854 0.000000 6.191841 4.285747 9.324012 9.309078 2.938182 5.096258 8.638221 1.547768 0.000000 4.103102 2.862387 7.452966 7.166638 1.488307 3.120149 6.625385 1.545947 2.516206 0.000000 6.276707 4.308513 8.458861 8.714708 2.489883 5.035647 7.910258 2.544989 1.542857 2.913708 0.000000 5.709585 4.136668 7.092586 7.504770 1.485200 4.471503 6.614966 2.986373 2.559639 2.480383 1.547006 0.000000 5.328783 3.973984 9.889713 9.334991 3.873034 4.666349 8.965241 1.541673 2.561869 2.530950 3.923188 4.396077 0.000000 3.692940 2.941717 5.070620 5.082105 1.383389 2.576663 4.338056 3.733984 4.301255 2.530964 3.694028 2.505827 4.982764 0.000000 2.378803 2.386832 4.795161 4.182840 2.508101 1.478810 3.770790 4.251410 5.191693 3.115009 4.811874 3.846067 5.280762 1.450124 0.000000 4.820264 4.291769 4.169680 4.801751 2.447364 3.825574 3.770752 4.971054 5.241361 3.757747 4.340469 2.925157 6.263374 1.441501 2.443638 0.000000 2.742049 3.544158 3.637622 2.774511 3.781861 2.426833 2.480262 5.653759 6.574180 4.455722 6.094217 5.001093 6.624827 2.500905 1.408751 2.820201 0.000000 5.013400 5.015796 2.776851 3.658595 3.732550 4.278646 2.497768 6.205033 6.600250 4.926175 5.708197 4.316567 7.430193 2.487549 2.819382 1.393525 2.450916 0.000000 4.143508 4.712005 2.367157 2.372603 4.248491 3.724082 1.467768 6.485740 7.170600 5.199607 6.463286 5.183144 7.576814 2.870526 2.428528 2.429877 1.402079 1.419227 0.000000 4.412031 2.387933 8.699157 8.206279 2.779122 3.437924 7.787836 1.105671 2.174742 2.155110 2.798519 3.358332 2.172838 3.764622 4.059648 5.070345 5.446474 6.222673 6.377703 0.000000 6.798052 5.105533 9.651126 9.744144 3.357617 5.753915 9.026464 2.182086 1.111112 2.804049 2.185794 2.852733 2.762672 4.733827 5.718572 5.549617 7.061121 6.917398 7.571034 3.089823 0.000000 6.851737 4.817107 10.284508 10.210483 3.940467 5.796458 9.576701 2.187944 1.106095 3.483546 2.185603 3.516420 2.826746 5.262977 6.063002 6.224575 7.458478 7.574004 8.112653 2.504913 1.780151 0.000000 4.912753 3.945381 7.763359 7.634787 2.101258 4.043433 7.030469 2.172148 2.756605 1.115086 3.280069 2.713218 2.754189 3.109040 3.841043 4.075722 5.057037 5.244107 5.642947 3.072159 2.580581 3.780058 0.000000 3.191226 2.453440 7.210788 6.618110 2.135990 2.431565 6.252560 2.195304 3.486818 1.098311 3.930160 3.428836 2.762985 2.650142 2.696791 3.987958 3.955836 4.932701 4.906538 2.514930 3.802397 4.345096 1.778125 0.000000 6.031761 3.901760 8.404747 8.551611 2.781075 4.779858 7.809000 2.828565 2.179947 3.335366 1.106545 2.171034 4.267617 3.764170 4.698003 4.472033 5.953087 5.748808 6.391669 2.629971 3.097752 2.497567 3.982005 4.185528 0.000000 7.363571 5.395802 9.071571 9.537688 3.431354 6.110969 8.646409 3.511906 2.195005 3.909455 1.106666 2.165114 4.744633 4.565457 5.786622 4.964957 7.007163 6.322701 7.229878 3.822542 2.506403 2.550309 4.082066 4.965848 1.785229 0.000000 6.065670 4.548515 6.592875 7.243760 2.123599 4.806396 6.255440 3.960199 3.499806 3.422813 2.170214 1.101138 5.429251 2.610252 3.984007 2.563948 4.945668 3.868445 4.894774 4.136630 3.859145 4.332498 3.724800 4.246097 2.445955 2.501402 0.000000 6.354787 4.989485 7.385642 7.942704 2.136517 5.193512 7.000957 3.430126 2.864877 2.792828 2.190091 1.112490 4.612582 3.097027 4.472008 3.297334 5.548232 4.645837 5.613003 4.071769 2.710114 3.870347 2.556416 3.768891 3.091427 2.471019 1.795320 0.000000 5.962682 4.815008 10.133747 9.697353 4.173273 5.325757 9.272919 2.201377 2.847655 2.788255 4.246268 4.569800 1.107774 5.317093 5.744579 6.479953 7.045376 7.660172 7.894950 3.104192 2.593429 3.230711 2.546729 3.101330 4.827304 4.935522 5.660835 4.514865 0.000000 6.109877 4.585144 10.837106 10.269252 4.706359 5.456552 9.908890 2.190595 2.801386 3.499123 4.251815 5.042631 1.105115 5.865930 6.173170 7.140710 7.537593 8.342996 8.509559 2.540202 3.076577 2.615064 3.761894 3.790681 4.489027 4.950017 6.038371 5.309374 1.785616 0.000000 4.674258 3.683117 9.753313 8.957460 4.203019 4.250493 8.734489 2.200686 3.528073 2.805901 4.739762 5.026836 1.105275 5.083439 5.077329 6.448404 6.333679 7.479548 7.419692 2.508849 3.797591 3.824819 3.148266 2.584763 4.957745 5.659624 6.012910 5.307706 1.791532 1.783739 0.000000 5.805231 5.025424 4.802143 5.754740 2.675119 4.738445 4.632827 5.139316 5.092676 4.031546 4.043209 2.572951 6.472289 2.190206 3.442602 1.092166 3.910960 2.138308 3.409648 5.366242 5.279445 6.073484 4.169075 4.507172 4.327740 4.450315 2.029165 2.735953 6.586274 7.301327 6.825239 0.000000 2.390339 3.808912 3.986886 2.454791 4.670532 2.600038 2.702181 6.251158 7.321226 5.139960 6.960833 5.971106 7.074984 3.486025 2.171467 3.912877 1.093022 3.443170 2.171507 5.952954 7.847582 8.149507 5.783799 4.462215 6.751401 7.923661 5.967636 6.544056 7.551513 7.962720 6.627416 5.003867 0.000000 6.073995 6.084502 2.435073 3.984007 4.615869 5.368801 2.699218 7.133993 7.385649 5.859696 6.385280 4.960149 8.383446 3.480956 3.912309 2.173014 3.431556 1.093172 2.172202 7.196399 7.635332 8.362639 6.073889 5.942626 6.466288 6.861350 4.368432 5.167856 8.552243 9.291664 8.489274 2.478574 4.333718 0.000000 C12H15N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:13,11,9,18,16,12,17,10,8,19,14,15,5,7,6,3,4,1,2/E:(16,17)(18,19)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34O1O1O1O1NNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s8;s5s8;s9;s5s11;s8;s5;s6s14;s14;s15;s16;s7s17s18;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7732892 0.2081165 0.1724582 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= 53745 LenC2= 9221 LenP2D= 30116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.506152998713 -929.709661491120 -0.203508492407 -930.012002836425 -0.302341345305 -926.920730691434 3.091272144991 -929.879669171772 -2.958938480338 -930.002676076723 -0.123006904951 -930.009938640287 -0.007262563564 -930.089070808192 -0.079132167905 -930.102928577422 -0.013857769230 -930.104021010088 -0.001092432666 -930.104428781306 -0.000407771218 -930.104454294847 -0.000025513541 -930.104471837869 -0.000017543021 -930.104580303984 -0.000108466115 -930.104580195182 0.000000108801 -930.104580366238 -0.000000171055 -930.104580535905 -0.000000169668 -930.104580804710 -0.000000268805 -930.104580826432 -0.000000021722 -930.104580827025 -0.000000000593 -930.104580827071 -0.000000000046 -930.104580827189 -0.000000000118 -930.104580827183 0.000000000006 -930.104580827 23 9.258971978654e+02 -5.082204630655e+03 1.770859335337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907123. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.40D+03 3.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 8.25D+02 9.46D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.18D+00 1.28D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.06D-03 5.56D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.66D-07 6.28D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.45D-11 9.46D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.24D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.286 -2.912 184.806 -4.776 -1.384 96.748 672.059 -34.628 464.997 -36.550 -6.006 177.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.100S 2018-04-10T00:05:34.000+02:00 -18.80669 -18.80652 -18.79473 -18.79463 -14.21949 -14.20708 -14.06796 -10.00745 -9.99149 -9.97971 -9.96471 -9.95675 -9.95615 -9.95313 -9.94746 -9.92220 -9.91925 -9.91339 -9.89775 -1.11614 -1.10316 -0.95945 -0.94773 -0.91371 -0.83397 -0.77531 -0.76115 -0.73379 -0.72642 -0.66979 -0.66475 -0.64588 -0.60538 -0.59107 -0.56316 -0.53722 -0.53128 -0.51210 -0.49076 -0.48864 -0.47524 -0.47006 -0.46431 -0.45203 -0.44316 -0.44095 -0.42878 -0.42483 -0.41480 -0.40814 -0.40634 -0.38836 -0.37344 -0.36915 -0.35952 -0.35648 -0.34281 -0.32555 -0.31713 -0.30338 -0.29418 -0.29051 -0.27895 -0.27415 -0.26480 -0.26201 -0.25342 -0.24234 -0.23426 -0.21265 -0.14421 -0.13439 -0.07301 -0.05018 0.03045 0.05559 0.05936 0.06359 0.06852 0.07085 0.07778 0.09701 0.09936 0.10561 0.11104 0.11882 0.12238 0.13133 0.14076 0.14543 0.14821 0.15101 0.15460 0.15738 0.16128 0.17229 0.17468 0.18558 0.18961 0.19730 0.19830 0.20779 0.21108 0.21711 0.22739 0.23187 0.24609 0.25446 0.26580 0.26727 0.28005 0.28704 0.28857 0.30451 0.31151 0.31306 0.31740 0.31897 0.33636 0.34044 0.34300 0.35175 0.35735 0.36402 0.36564 0.37573 0.38451 0.39119 0.39416 0.41536 0.43084 0.43592 0.44224 0.45596 0.45795 0.47471 0.48369 0.48956 0.49847 0.51111 0.52816 0.53386 0.54020 0.55186 0.56104 0.57369 0.58653 0.59996 0.60943 0.62050 0.62253 0.65018 0.67051 0.68098 0.69577 0.72068 0.73665 0.75627 0.78121 0.79087 0.80798 0.81612 0.83277 0.84381 0.85296 0.86771 0.90119 0.90844 0.91960 0.93990 0.94956 0.96157 0.96730 0.99868 1.01708 1.03132 1.04407 1.06599 1.07293 1.08032 1.08598 1.12024 1.12715 1.14443 1.16182 1.18410 1.19725 1.22448 1.24936 1.28384 1.29313 1.32839 1.36750 1.39719 1.42203 1.47945 1.52779 1.55987 1.60753 1.72714 1.75762 22.23686 22.45953 22.53334 22.54174 22.54857 22.58602 22.61254 22.62985 22.65256 22.66415 22.68345 22.73621 31.32084 31.35099 31.52452 41.45209 41.45920 41.53809 41.56429 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 O O O O N N N 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 -0.193211 -0.209180 -0.219300 -0.211813 -0.121268 -0.003707 0.016024 -0.009275 -0.439479 -0.453280 -0.394508 -0.412930 -0.737246 0.379659 0.250424 -0.303430 -0.511610 -0.415964 0.431768 0.268414 0.188880 0.229807 0.217592 0.247422 0.223491 0.207997 0.230440 0.220246 0.202395 0.223564 0.229408 0.247844 0.330387 0.290442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C C C C C C -0.193211 -0.209180 -0.219300 -0.211813 -0.121268 -0.003707 0.016024 0.259138 -0.020792 0.011734 0.036980 0.037757 -0.081879 0.379659 0.250424 -0.055586 -0.181223 -0.125522 0.431768 0.00000 3.08973249e+00 -2.08137078e+00 4.31823333e-01 3.02286362e+02 -2.91200666e+00 1.84805600e+02 -4.77559131e+00 -1.38392915e+00 9.67481500e+01 -10.5051 -4.0655 0.0004 0.0005 0.0007 6.3220 32.8457 50.0847 59.1130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8042 50.0644 59.0983 67.9864 91.0186 124.4302 149.6895 154.2995 189.7995 192.3588 212.4052 251.5921 272.1603 281.0931 315.6786 347.2772 360.7772 382.7643 411.7638 422.0471 447.0689 456.1232 502.3145 504.4434 526.2310 601.3292 636.7917 642.0972 672.6376 705.9221 724.7899 739.3198 752.5399 791.1625 820.7189 844.8876 867.1823 876.8432 902.1627 916.0435 959.1652 962.9006 985.1177 985.8413 987.6146 1052.0703 1075.5707 1096.2701 1105.7042 1118.5599 1138.8468 1145.8456 1154.4385 1186.2790 1194.2501 1215.3255 1234.0261 1244.8506 1271.7641 1278.2641 1300.8339 1312.2883 1340.2248 1343.8826 1350.7918 1356.0686 1360.0305 1365.5826 1381.4207 1389.8296 1393.7414 1446.4059 1458.5610 1461.0944 1466.1072 1474.6970 1476.2493 1481.7316 1508.8383 1562.6502 1616.5018 2916.7590 2939.8583 2959.5934 2971.2040 2994.5995 3022.8588 3040.9537 3057.8101 3067.0906 3078.0211 3085.7532 3116.6350 3170.4158 3186.9404 3189.3496 5.8582 7.0245 7.4691 4.8418 5.4024 3.7764 6.3044 5.7003 1.1173 3.0695 5.4225 4.6128 3.1011 2.4481 5.1599 5.4873 3.0829 4.2996 3.0405 4.4975 2.6336 3.3954 2.7170 6.1971 3.4515 5.2618 7.0169 5.6540 7.8242 8.2984 4.3024 4.0550 11.8748 2.3904 1.5498 1.5224 5.3286 1.4968 2.3741 2.8044 1.4368 1.8114 2.0664 1.3320 1.4972 2.2859 1.7597 2.6983 3.6442 3.6575 2.0605 1.4072 1.5615 4.9500 2.1922 4.5721 1.5303 1.5350 1.4945 1.2194 1.3016 1.2781 1.4534 4.2863 1.6039 5.0491 1.6650 1.4172 4.4726 1.6917 1.6067 4.4900 1.0868 1.1213 1.0960 1.0879 1.0611 1.1113 3.3605 9.0809 6.9350 1.0721 1.0690 1.0648 1.0374 1.0610 1.0846 1.0961 1.1025 1.0973 1.0994 1.0933 1.0892 1.0876 1.0922 1.0963 0.0037 0.0104 0.0154 0.0132 0.0264 0.0344 0.0832 0.0800 0.0237 0.0669 0.1441 0.1720 0.1353 0.1140 0.3030 0.3899 0.2364 0.3711 0.3037 0.4720 0.3101 0.4162 0.4039 0.9291 0.5631 1.1210 1.6764 1.3734 2.0857 2.4365 1.3316 1.3059 3.9622 0.8815 0.6150 0.6403 2.3609 0.6781 1.1385 1.3865 0.7788 0.9895 1.1815 0.7627 0.8604 1.4907 1.1994 1.9107 2.6250 2.6962 1.5746 1.0886 1.2261 4.1042 1.8421 3.9788 1.3730 1.4015 1.4241 1.1739 1.2976 1.2969 1.5381 4.5610 1.7243 5.4705 1.8145 1.5571 5.0288 1.9253 1.8389 5.5345 1.3623 1.4103 1.3880 1.3939 1.3625 1.4375 4.5075 13.0648 10.6770 5.3740 5.4434 5.4949 5.3959 5.6061 5.8392 5.9719 6.0737 6.0816 6.1370 6.1336 6.2332 6.4409 6.5356 6.5704 0.2376 0.3047 0.4863 1.1086 1.7749 1.6315 0.9669 6.9623 0.2164 1.4003 0.5432 0.2125 1.3245 1.3515 0.6388 0.8787 2.6090 12.4401 2.7113 0.5720 3.9334 1.2443 0.1759 3.2590 8.9383 4.1916 9.7216 13.8838 28.0028 6.9338 3.1882 1.5826 6.6194 0.4981 32.8766 33.1746 3.6196 1.6931 6.9408 28.6716 20.5952 25.2266 21.7674 4.4028 2.1147 31.0345 3.7287 4.0751 10.0824 4.5875 19.0168 17.3003 4.9033 282.6206 150.9579 571.6857 33.5815 102.0592 13.2387 5.6996 0.2618 3.1321 8.2544 115.9282 20.5403 33.0939 24.8648 10.5965 26.6890 0.8991 36.5831 4.9182 12.5494 48.7444 6.0750 9.4547 22.6099 51.1680 86.6094 49.2283 334.6486 40.0749 61.5403 41.9137 43.1476 29.3946 17.1605 32.8570 28.3233 56.8405 31.0966 19.7740 11.0675 2.6261 9.8982 11.9005 8 8 8 8 7 7 7 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 0.11 -0.02 0.29 -0.06 -0.01 -0.01 -0.02 0.01 -0.15 0.00 0.00 -0.19 0.00 -0.02 0.11 0.02 -0.02 0.12 -0.01 0.00 -0.12 -0.03 0.02 -0.13 -0.02 0.03 -0.11 0.04 0.02 0.00 -0.06 -0.04 0.02 0.00 -0.03 0.13 0.01 0.10 -0.27 0.00 -0.02 0.10 0.01 -0.02 0.08 -0.01 -0.01 0.11 0.01 -0.01 0.03 -0.01 0.00 0.05 -0.01 0.00 -0.01 -0.13 -0.04 -0.14 0.08 0.09 -0.12 -0.07 0.02 -0.20 0.14 0.05 -0.01 0.04 0.01 0.03 -0.14 -0.11 0.01 -0.05 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