Gaussian 09 GINC-KIMIK2020 CBGUSER 000201187 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 234.1912999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,7,18,19,8,11,9,6,10,4,5,3,1,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:34NNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s3s14;s3s15;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12214.inp" -scrdir="/scratch/" chk=000201187.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 000201187 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 4 8 25 5 10 26 18 19 5 11 20 6 7 9 8 21 22 23 24 10 12 13 14 15 16 27 17 28 18 29 19 30 17 31 32 33 34 1.5054 1.4972 1.0263 1.4113 1.4064 1.0009 1.3579 1.3597 1.5002 1.5205 1.1274 1.3888 1.4832 1.4392 1.5444 1.1071 1.1125 1.1116 1.1122 1.4397 1.4067 1.4096 1.4016 1.4005 1.3845 1.0873 1.3836 1.0843 1.4045 1.086 1.4031 1.0922 1.4197 1.0878 1.0894 1.0961 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 5 5 10 18 1 1 1 5 5 11 2 2 4 5 5 7 6 6 6 8 8 21 1 1 1 7 7 23 6 6 10 2 2 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 3 3 14 3 3 15 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 25 25 10 26 26 19 5 11 20 11 20 20 4 6 6 7 9 9 8 21 22 21 22 22 7 23 24 23 24 24 10 12 12 9 13 13 14 15 15 16 27 27 17 28 28 18 29 29 19 30 30 17 31 31 16 32 32 14 33 33 15 34 34 113.4438 108.8255 109.7281 107.6489 125.6548 126.3243 117.8613 108.8494 107.9421 111.4705 111.0105 107.9304 109.6547 124.8796 109.8673 125.1976 122.0664 107.6229 130.2946 110.0048 111.3583 109.1095 110.0303 109.7866 106.4805 110.7101 112.8109 106.9496 109.359 109.549 107.344 106.7167 134.2397 119.0436 108.1301 129.9872 121.8781 119.9647 120.9314 119.0954 118.8226 119.7687 121.4086 117.1969 120.9805 121.8226 118.582 121.3358 120.0804 118.7359 119.9172 121.3448 121.3938 120.096 118.5102 121.6649 119.8287 118.5065 122.9176 115.9838 121.0986 122.8075 115.9651 121.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 25 25 25 4 4 4 25 25 25 10 10 26 26 5 5 26 26 19 19 18 18 1 1 11 11 20 20 1 1 5 5 20 20 2 2 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 21 21 21 22 22 22 6 6 12 12 6 6 10 10 2 2 9 9 4 4 15 15 4 4 14 14 9 9 27 27 10 10 28 28 11 11 29 29 11 11 30 30 12 12 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 18 18 19 19 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 5 11 20 5 11 20 7 23 24 7 23 24 4 6 4 6 9 13 9 13 14 33 15 34 2 6 2 6 2 6 14 15 14 15 14 15 7 9 7 9 8 21 22 8 21 22 10 12 10 12 1 23 24 1 23 24 1 23 24 2 13 2 13 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 17 31 17 31 16 32 16 32 3 33 3 33 3 34 3 34 13 32 13 32 -44.9167 -165.4984 74.0197 -167.3668 72.0515 -48.4304 64.4246 -58.4952 -176.2875 -173.6266 63.4536 -54.3387 -178.5445 -1.1385 8.1114 -174.4826 1.2022 -179.5825 174.4892 -6.2955 -0.1293 179.8159 0.2013 -179.8686 -168.0134 14.9724 -49.34 133.6458 70.8571 -106.1571 -133.323 47.7447 107.458 -71.4743 -11.7097 169.358 179.2904 0.6121 -3.3137 178.008 19.4563 141.7162 -101.0345 -162.1954 -39.9354 77.3138 0.1371 -179.8652 -178.3943 1.6033 -48.1338 76.7663 -165.8428 -171.1767 -46.2765 71.1144 71.9476 -163.1523 -45.7614 -0.8318 179.8762 179.1701 -0.1219 -179.9157 0.0109 0.0818 -179.9916 -179.0564 1.0236 0.0654 -179.8545 -179.0359 1.4603 -0.0841 -179.5878 179.0923 -1.4196 0.1508 179.639 0.0083 179.9375 -179.917 0.0121 0.0278 -179.9194 179.947 -0.0001 0.0742 -179.8683 179.5844 -0.3581 -0.2156 179.8579 -179.6961 0.3774 -0.0664 179.8815 -179.9966 -0.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 9441 LenP2D= 31163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00573 0.00694 0.00900 0.01264 0.01404 0.01445 0.01589 0.01653 0.01733 0.01759 0.01972 0.02034 0.02045 0.02061 0.02074 0.02076 0.02083 0.02103 0.02113 0.02140 0.02148 0.02193 0.02198 0.03048 0.03612 0.04368 0.05262 0.05484 0.05690 0.06103 0.06960 0.08332 0.08868 0.08926 0.09910 0.12084 0.14076 0.15577 0.15857 0.15985 0.15999 0.16000 0.16000 0.16001 0.16020 0.16068 0.17811 0.19662 0.21986 0.22054 0.22663 0.22806 0.23086 0.23691 0.23971 0.24573 0.24790 0.25013 0.25535 0.27532 0.30549 0.30821 0.31505 0.32031 0.32271 0.32372 0.32510 0.32913 0.33711 0.34075 0.34127 0.34572 0.34903 0.35082 0.35160 0.35180 0.35351 0.35641 0.37531 0.41218 0.41290 0.41505 0.42370 0.42453 0.43340 0.43487 0.44178 0.45103 0.45256 0.45478 0.47075 0.47794 0.49954 0.51083 0.52616 RFO step: Lambda=-3.23504842D-07. 1 2 3 0.00157105 0.00000132 0.00000000 0.00000293 0.00000283 0.00000283 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 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 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 2.80470 2.80736 1.94082 2.65252 2.64916 1.92429 2.57985 2.59022 2.86241 2.89385 2.12198 2.63046 2.85093 2.74079 2.92677 2.09331 2.09386 2.11232 2.08744 2.72842 2.68301 2.66644 2.67393 2.67733 2.66287 2.07117 2.66611 2.07084 2.67543 2.07260 2.66618 2.06729 2.69530 2.07076 2.07069 2.07155 2.07103 2.00503 1.94508 1.97257 1.89894 2.18274 2.19642 2.03676 1.86572 1.93158 1.95630 1.95380 1.88633 1.87085 2.16939 1.91727 2.19625 2.12549 1.86631 2.29139 1.89908 1.94297 1.93129 1.90880 1.91039 1.87101 1.92508 1.95606 1.88203 1.89538 1.92460 1.88030 1.86953 2.33817 2.07548 1.87268 2.27603 2.13447 2.11578 2.11058 2.05656 2.07686 2.10472 2.10160 2.05088 2.12368 2.10862 2.08064 2.10804 2.09438 2.07788 2.08632 2.11895 2.11365 2.08990 2.07963 2.11501 2.08434 2.08384 2.15535 2.02020 2.10761 2.15916 2.01586 2.10817 -0.82085 -2.95269 1.24297 -3.09305 1.05830 -1.02923 1.18220 -0.93186 -2.99844 -2.84228 1.32685 -0.73973 -3.12813 -0.01036 0.11656 -3.04885 0.00799 -3.13291 3.04547 -0.09543 -0.00171 3.13435 0.00425 -3.13759 -2.92154 0.24769 -0.80371 2.36552 1.25267 -1.86128 -2.37921 0.78783 1.82458 -1.29156 -0.24102 2.92602 -3.13552 0.00832 -0.01820 3.12564 0.30509 2.40993 -1.79447 -2.83937 -0.73453 1.34426 -0.00328 -3.14068 3.14086 0.00346 -0.83201 1.31783 -2.90882 -2.95778 -0.80794 1.24860 1.28041 -2.85293 -0.79639 -0.00289 3.13808 3.13526 -0.00696 -3.14147 -0.00290 0.00471 -3.13991 -3.13817 0.00332 0.00421 -3.13749 -3.11133 0.04706 0.00558 -3.11922 3.11373 -0.03696 -0.00325 3.12924 -0.00008 3.14036 -3.13865 0.00179 0.00063 -3.14153 -3.14086 0.00017 -0.00321 -3.13901 3.12172 -0.01408 -0.00178 3.14007 -3.13410 0.00775 -0.00271 3.13945 3.14003 -0.00100 0.00001 -0.00002 0.00007 0.00000 -0.00001 0.00002 -0.00006 -0.00008 -0.00004 0.00019 -0.00006 -0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00004 0.00005 0.00003 -0.00007 -0.00004 0.00002 -0.00007 0.00002 0.00004 0.00002 0.00007 -0.00001 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00006 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00001 -0.00003 0.00011 0.00007 -0.00004 -0.00007 -0.00009 -0.00001 0.00012 0.00002 -0.00009 -0.00012 -0.00002 -0.00011 -0.00001 0.00008 0.00001 0.00006 -0.00003 0.00008 0.00014 0.00006 -0.00007 -0.00005 0.00000 -0.00006 -0.00002 0.00007 -0.00004 0.00007 -0.00001 0.00009 0.00000 0.00001 0.00001 0.00000 0.00042 -0.00042 -0.00036 -0.00006 0.00007 -0.00001 0.00015 0.00033 -0.00001 -0.00008 -0.00023 -0.00004 0.00002 0.00009 -0.00003 -0.00006 0.00009 0.00008 -0.00018 0.00018 0.00016 -0.00003 -0.00011 0.00001 -0.00022 0.00025 0.00016 -0.00012 0.00008 -0.00024 -0.00015 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00003 -0.00008 0.00002 0.00006 0.00006 -0.00016 0.00009 0.00001 -0.00015 0.00014 -0.00003 0.00004 0.00000 -0.00003 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0.00004 -0.00008 -0.00011 -0.00011 0.00056 -0.00019 -0.00002 -0.00015 0.00008 -0.00003 -0.00001 0.00000 -0.00001 0.00009 -0.00014 0.00000 0.00002 0.00000 -0.00013 -0.00008 0.00005 -0.00014 0.00005 0.00004 0.00007 0.00009 -0.00002 0.00010 -0.00001 0.00002 -0.00002 -0.00002 0.00062 -0.00006 0.00021 0.00006 -0.00002 -0.00007 -0.00008 -0.00016 0.00013 0.00037 -0.00011 0.00018 -0.00041 -0.00005 -0.00006 0.00011 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00007 0.00005 0.00003 -0.00012 -0.00025 0.00033 0.00002 -0.00021 0.00009 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00010 0.00009 -0.00020 0.00021 -0.00004 -0.00006 -0.00010 0.00016 -0.00007 -0.00008 0.00015 0.00002 -0.00008 0.00005 -0.00002 -0.00003 0.00005 0.00004 0.00010 -0.00014 0.00000 0.00011 -0.00010 0.00003 0.00000 -0.00003 0.00009 0.00001 -0.00010 0.00064 0.00079 0.00097 -0.00017 -0.00002 0.00016 -0.00021 0.00000 -0.00023 0.00048 0.00069 0.00046 -0.00064 -0.00083 -0.00034 -0.00053 0.00071 0.00040 0.00041 0.00011 0.00027 -0.00003 -0.00055 -0.00026 -0.00113 -0.00091 -0.00114 -0.00091 -0.00158 -0.00136 -0.00185 -0.00059 -0.00167 -0.00041 -0.00157 -0.00032 0.00049 0.00060 0.00029 0.00040 0.00032 0.00045 0.00032 0.00019 0.00031 0.00018 -0.00015 -0.00003 -0.00003 0.00009 -0.00010 0.00002 -0.00002 -0.00025 -0.00013 -0.00017 -0.00016 -0.00004 -0.00008 -0.00034 -0.00007 -0.00044 -0.00017 -0.00008 -0.00010 0.00006 0.00004 0.00053 0.00025 0.00018 -0.00009 0.00071 0.00134 -0.00051 0.00013 -0.00097 -0.00104 0.00025 0.00017 0.00003 -0.00003 0.00005 -0.00001 -0.00009 -0.00015 0.00018 0.00013 0.00026 0.00057 -0.00037 -0.00007 0.00029 -0.00001 0.00037 0.00007 -0.00001 0.00004 0.00004 0.00010 -0.00008 -0.00021 0.00009 0.00004 0.00000 0.00001 -0.00015 -0.00020 -0.00012 0.00068 -0.00017 -0.00011 -0.00027 0.00006 -0.00015 -0.00001 0.00007 0.00000 0.00015 -0.00017 0.00008 0.00015 0.00006 -0.00020 -0.00013 0.00004 -0.00020 0.00003 0.00011 0.00003 0.00016 -0.00003 0.00020 -0.00002 0.00003 0.00000 -0.00002 0.00105 -0.00046 -0.00012 0.00001 0.00005 -0.00008 0.00006 0.00016 0.00013 0.00029 -0.00034 0.00014 -0.00038 0.00004 -0.00009 0.00005 0.00009 0.00008 -0.00017 0.00020 0.00026 -0.00011 -0.00006 0.00004 -0.00034 -0.00001 0.00050 -0.00010 -0.00012 -0.00015 -0.00013 -0.00005 0.00007 -0.00002 0.00004 -0.00010 0.00006 -0.00027 0.00023 0.00002 0.00000 -0.00026 0.00026 -0.00006 -0.00024 0.00029 -0.00001 -0.00004 0.00004 -0.00005 0.00000 0.00004 -0.00002 0.00023 -0.00021 0.00003 0.00022 -0.00024 -0.00005 -0.00002 0.00007 0.00003 0.00001 -0.00005 0.00190 0.00214 0.00234 0.00156 0.00179 0.00200 -0.00149 -0.00167 -0.00174 -0.00129 -0.00147 -0.00154 -0.00066 -0.00080 -0.00039 -0.00053 0.00080 0.00033 0.00054 0.00007 0.00026 -0.00001 -0.00049 -0.00016 -0.00169 -0.00151 -0.00162 -0.00145 -0.00220 -0.00203 -0.00155 -0.00039 -0.00162 -0.00046 -0.00136 -0.00020 0.00018 0.00047 0.00003 0.00032 0.00075 0.00096 0.00064 0.00038 0.00060 0.00027 0.00003 0.00006 0.00035 0.00038 0.00017 0.00070 0.00038 -0.00023 0.00030 -0.00002 0.00018 0.00072 0.00040 -0.00051 -0.00009 -0.00053 -0.00011 0.00001 -0.00001 0.00005 0.00003 0.00064 0.00039 0.00011 -0.00014 0.00073 0.00125 -0.00040 0.00013 -0.00094 -0.00104 0.00019 0.00009 0.00001 -0.00005 0.00003 -0.00003 -0.00005 -0.00013 0.00020 0.00012 0.00017 0.00047 -0.00035 -0.00006 0.00027 -0.00008 0.00037 0.00003 -0.00001 0.00007 0.00005 0.00013 2.80463 2.80715 1.94091 2.65256 2.64915 1.92430 2.57970 2.59002 2.86229 2.89453 2.12181 2.63035 2.85066 2.74086 2.92663 2.09330 2.09393 2.11232 2.08759 2.72825 2.68309 2.66660 2.67399 2.67712 2.66274 2.07122 2.66591 2.07088 2.67553 2.07262 2.66634 2.06725 2.69549 2.07074 2.07072 2.07155 2.07101 2.00608 1.94462 1.97245 1.89894 2.18279 2.19634 2.03682 1.86589 1.93171 1.95659 1.95346 1.88647 1.87046 2.16943 1.91719 2.19630 2.12558 1.86639 2.29122 1.89928 1.94322 1.93118 1.90874 1.91043 1.87068 1.92507 1.95655 1.88194 1.89526 1.92445 1.88017 1.86947 2.33824 2.07546 1.87272 2.27593 2.13453 2.11551 2.11080 2.05658 2.07686 2.10446 2.10186 2.05083 2.12345 2.10891 2.08063 2.10800 2.09442 2.07783 2.08632 2.11899 2.11363 2.09013 2.07942 2.11503 2.08456 2.08360 2.15530 2.02019 2.10768 2.15919 2.01587 2.10812 -0.81895 -2.95055 1.24531 -3.09149 1.06009 -1.02723 1.18070 -0.93353 -3.00017 -2.84358 1.32538 -0.74127 -3.12879 -0.01116 0.11617 -3.04939 0.00879 -3.13258 3.04601 -0.09536 -0.00145 3.13434 0.00376 -3.13775 -2.92323 0.24617 -0.80534 2.36407 1.25047 -1.86331 -2.38076 0.78744 1.82296 -1.29202 -0.24238 2.92582 -3.13534 0.00879 -0.01817 3.12596 0.30584 2.41090 -1.79383 -2.83898 -0.73393 1.34453 -0.00325 -3.14062 3.14121 0.00384 -0.83185 1.31853 -2.90844 -2.95801 -0.80764 1.24859 1.28060 -2.85222 -0.79599 -0.00340 3.13800 3.13472 -0.00707 -3.14145 -0.00291 0.00475 -3.13989 -3.13752 0.00371 0.00432 -3.13763 -3.11060 0.04831 0.00518 -3.11909 3.11280 -0.03800 -0.00306 3.12933 -0.00007 3.14031 -3.13862 0.00176 0.00057 3.14152 -3.14066 0.00029 -0.00304 -3.13854 3.12137 -0.01413 -0.00152 3.13999 -3.13373 0.00778 -0.00271 3.13952 3.14008 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000027 0.006439 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.651753e-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 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 4 8 25 5 10 26 18 19 5 11 20 6 7 9 8 21 22 23 24 10 12 13 14 15 16 27 17 28 18 29 19 30 17 31 32 33 34 1.4842 1.4856 1.027 1.4037 1.4019 1.0183 1.3652 1.3707 1.5147 1.5314 1.1229 1.392 1.5086 1.4504 1.5488 1.1077 1.108 1.1178 1.1046 1.4438 1.4198 1.411 1.415 1.4168 1.4091 1.096 1.4108 1.0958 1.4158 1.0968 1.4109 1.094 1.4263 1.0958 1.0958 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 5 5 10 18 1 1 1 5 5 11 2 2 4 5 5 7 6 6 6 8 8 21 1 1 1 7 7 23 6 6 10 2 2 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 3 3 14 3 3 15 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 25 25 10 26 26 19 5 11 20 11 20 20 4 6 6 7 9 9 8 21 22 21 22 22 7 23 24 23 24 24 10 12 12 9 13 13 14 15 15 16 27 27 17 28 28 18 29 29 19 30 30 17 31 31 16 32 32 14 33 33 15 34 34 114.8798 111.445 113.02 108.8011 125.062 125.8455 116.6978 106.898 110.6716 112.0876 111.9446 108.0786 107.1918 124.297 109.8516 125.8358 121.7815 106.9314 131.2869 108.8093 111.3238 110.6545 109.3662 109.4575 107.2011 110.299 112.0739 107.8325 108.5972 110.2715 107.7334 107.116 133.9673 118.9163 107.2968 130.4072 122.2961 121.2254 120.9271 117.8321 118.9953 120.5917 120.4129 117.507 121.6781 120.8149 119.2119 120.782 119.9991 119.054 119.5371 121.4068 121.1033 119.7424 119.1543 121.181 119.4239 119.3951 123.4927 115.7492 120.7574 123.7106 115.5003 120.7892 -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 = 0.0001|-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 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 8 8 8 25 25 25 4 4 4 25 25 25 10 10 26 26 5 5 26 26 19 19 18 18 1 1 11 11 20 20 1 1 5 5 20 20 2 2 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 21 21 21 22 22 22 6 6 12 12 6 6 10 10 2 2 9 9 4 4 15 15 4 4 14 14 9 9 27 27 10 10 28 28 11 11 29 29 11 11 30 30 12 12 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 18 18 19 19 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 5 11 20 5 11 20 7 23 24 7 23 24 4 6 4 6 9 13 9 13 14 33 15 34 2 6 2 6 2 6 14 15 14 15 14 15 7 9 7 9 8 21 22 8 21 22 10 12 10 12 1 23 24 1 23 24 1 23 24 2 13 2 13 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 17 31 17 31 16 32 16 32 3 33 3 33 3 34 3 34 13 32 13 -47.0314 -169.1767 71.2167 -177.2185 60.6362 -58.9703 67.735 -53.3914 -171.7978 -162.8507 76.023 -42.3834 -179.2288 -0.5936 6.6783 -174.6864 0.4578 -179.5025 174.4927 -5.4677 -0.098 179.5851 0.2436 -179.7705 -167.392 14.1915 -46.0493 135.5341 71.773 -106.6436 -136.3186 45.1395 104.5409 -74.0011 -13.8097 167.6484 -179.6522 0.4767 -1.0429 179.086 17.4805 138.079 -102.8156 -162.6837 -42.0852 77.0202 -0.1878 -179.9476 179.958 0.1983 -47.6709 75.5058 -166.6631 -169.4681 -46.2914 71.5397 73.3622 -163.461 -45.63 -0.1654 179.7989 179.637 -0.3986 -179.9927 -0.166 0.2696 -179.9037 -179.8037 0.1901 0.2411 -179.7651 -178.2659 2.6964 0.3197 -178.718 178.4037 -2.1178 -0.1863 179.2922 -0.0046 179.9294 -179.8317 0.1024 0.0358 180.0034 -179.9581 0.0095 -0.1841 -179.852 178.8613 -0.8066 -0.1021 179.9127 -179.5705 0.4443 -0.1551 179.8774 179.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 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2.641698 3.433322 4.851793 1.419789 2.466337 6.091192 0.000000 6.042219 2.553558 7.167162 5.075881 3.666329 3.679525 5.121116 6.095696 2.500517 1.411021 5.527793 2.884680 0.000000 3.687849 3.647288 2.449768 2.567848 3.507995 4.858390 5.592468 4.990062 5.661863 5.036173 1.414981 7.074075 6.021564 0.000000 2.961758 3.752320 2.452743 2.565627 3.239387 4.183343 4.654343 4.334830 5.077995 4.843365 1.416780 6.356463 5.946796 2.425154 0.000000 6.634209 4.181667 8.940450 6.157277 4.649831 3.853904 4.816356 6.189663 2.437428 2.801162 6.960241 1.409133 2.471532 7.793721 7.218445 0.000000 6.898388 3.769059 8.433119 6.133216 4.640522 4.253688 5.507624 6.711556 2.834228 2.412537 6.723399 2.469097 1.410846 7.343333 7.043093 1.426289 0.000000 4.831824 4.663401 1.365200 3.858187 4.697074 6.019142 6.773083 6.224260 6.722006 5.984952 2.441716 8.099929 6.813568 1.415775 2.767469 8.719694 8.157344 0.000000 4.319298 4.739761 1.370683 3.851243 4.503551 5.506328 6.048199 5.727702 6.254675 5.827591 2.437074 7.503794 6.748694 2.762643 1.410882 8.228131 7.897446 2.328947 0.000000 2.171884 2.958738 4.848982 1.122904 2.147308 3.205528 3.677513 2.898981 4.281923 4.151528 2.149995 5.640198 5.413334 2.614805 3.448236 6.607105 6.512770 4.023683 4.582069 0.000000 3.436394 4.400744 8.067698 3.994308 3.357952 2.172210 1.107733 2.182574 2.968391 4.250687 5.360983 3.326448 5.430881 6.541527 5.751680 4.714022 5.597675 7.777100 7.147470 4.405569 0.000000 2.849559 4.283357 7.052552 3.634836 3.154361 2.164023 1.108021 2.183969 3.148739 4.302708 4.647042 3.700200 5.543351 6.004130 4.618738 5.064544 5.836785 7.041768 5.949288 4.436814 1.783460 0.000000 2.168995 4.307307 7.051990 2.761112 3.045020 2.850368 2.180001 1.117793 4.132355 4.852911 4.228370 5.073464 6.198375 5.167042 5.015002 6.352202 6.828136 6.506405 6.385386 2.714973 2.418496 3.083603 0.000000 2.105293 5.232707 7.155264 3.422796 3.839046 3.440818 2.191899 1.104626 4.809593 5.726908 4.584863 5.616336 7.108056 5.763377 4.903270 7.000536 7.641471 6.919275 6.244250 3.816324 2.600904 2.438006 1.794947 0.000000 1.027040 4.600105 5.083713 2.090986 3.327434 3.812686 3.392032 2.110709 5.230257 5.596440 2.717482 6.431236 6.987822 3.727662 3.179290 7.657272 7.894632 4.782028 4.378840 2.485588 4.251342 3.681853 2.610954 2.341725 0.000000 4.235489 1.018291 4.593314 2.875155 2.156233 3.261923 4.638713 4.888736 3.277114 2.161960 2.913412 4.557025 2.924834 3.125354 3.675603 4.943547 4.289315 3.997268 4.421781 3.110529 5.364906 5.171551 4.991450 5.944198 4.948213 0.000000 5.570231 4.483125 8.969949 5.574647 4.257758 2.986173 3.278742 4.780580 2.191100 3.468644 6.640090 1.096018 3.980641 7.732680 6.842238 2.179583 3.462312 8.798939 8.056171 6.104612 2.915465 3.415001 5.041285 5.369667 6.561437 5.462835 0.000000 6.610286 2.898357 7.003857 5.474546 4.217540 4.520031 6.009942 6.838212 3.498812 2.194511 5.701638 3.980507 1.095844 5.955645 6.155233 3.466880 2.185259 6.602191 6.774923 5.726227 6.395110 6.450417 6.904269 7.885006 7.491385 2.884172 5.076443 0.000000 4.017244 3.775051 3.427191 2.794873 3.707444 5.068144 5.828475 5.143045 5.837310 5.164002 2.189413 7.247165 6.109447 1.096771 3.431586 7.936032 7.447686 2.181756 3.858492 2.382070 6.663497 6.413276 5.079826 5.969644 4.033927 3.220797 7.925557 6.000087 0.000000 2.710948 3.931869 3.437699 2.767196 3.211973 3.810689 4.063266 3.911962 4.751392 4.797921 2.175356 5.910762 5.955373 3.420613 1.093960 6.867995 6.886292 3.861185 2.189966 3.819110 5.169106 3.812963 4.775711 4.359082 3.062317 4.114146 6.262759 6.332387 4.345498 0.000000 7.568198 5.276503 9.984211 7.187867 5.692144 4.788859 5.572012 7.010297 3.432967 3.896730 8.020249 2.172215 3.452842 8.882521 8.227425 1.095799 2.181256 9.800630 9.232991 7.640247 5.322977 5.738803 7.170461 7.740088 8.591738 6.034704 2.507603 4.357691 9.027232 7.812160 0.000000 7.969545 4.699429 9.176779 7.150196 5.677474 5.347708 6.597832 7.804843 3.929789 3.410359 7.656495 3.452264 2.170285 8.181149 7.954970 2.183853 1.095764 8.910590 8.710681 7.495601 6.654423 6.903705 7.898290 8.736195 8.958415 5.081892 4.354645 2.510557 8.264833 7.838520 2.497957 0.000000 5.790019 5.407301 2.089444 4.753239 5.576419 6.937856 7.743089 7.150531 7.574889 6.723505 3.442701 8.952034 7.437116 2.189409 3.863248 9.490680 8.820020 1.096219 3.306155 4.729743 8.711844 8.075045 7.327934 7.860640 5.683987 4.624331 9.700860 7.094841 2.524802 4.956705 10.577214 9.504588 0.000000 5.016701 5.526660 2.091241 4.746755 5.285646 6.130776 6.584917 6.368661 6.822654 6.472664 3.439096 7.969483 7.331067 3.858049 2.185098 8.670441 8.386417 3.303058 1.095940 5.569649 7.689581 6.311163 7.139668 6.777987 5.073386 5.272240 8.469174 7.380766 4.953356 2.541969 9.620451 9.166973 4.173152 0.000000 0.6671664 0.2482110 0.1995359 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= 216 216 217 217 217 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 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= 9424 LenP2D= 31045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.25D-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= 216 216 216 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -781.637914954525 -781.698436910004 -0.060521955479 -781.836667413031 -0.138230503027 -781.405350215789 0.431317197242 -781.849745735003 -0.444395519214 -781.897765449125 -0.048019714121 -781.898171482511 -0.000406033386 -781.898209651503 -0.000038168992 -781.898216608422 -0.000006956919 -781.898294492688 -0.000077884265 -781.898294419685 0.000000073003 -781.898294869312 -0.000000449628 -781.898295004645 -0.000000135333 -781.898295032971 -0.000000028326 -781.898295034245 -0.000000001274 -781.898295034353 -0.000000000107 -781.898295034410 -0.000000000057 -781.898295034 17 7.784345180013e+02 -4.479819380493e+03 1.588253756773e+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= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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. 1.99311885e-01 -7.80322868e-01 -8.62878655e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013647803 0.002516715 -0.007224597 0.013374453 -0.018885795 0.010336975 -0.009889084 0.007965893 0.001988399 -0.004294084 -0.007320235 0.001556672 0.005956111 0.001417589 -0.000913093 -0.002052116 0.006966829 -0.003927851 -0.000115486 -0.010044972 0.008438514 -0.002735607 -0.005845591 0.007890539 -0.010481532 0.006118512 -0.004033357 -0.003601443 0.002564441 -0.003738074 0.005591783 -0.005501394 -0.012161624 -0.004746191 -0.012497160 0.002701279 -0.018449326 -0.003209639 -0.004291399 -0.003283188 0.003426040 -0.001330231 0.002289298 -0.001752676 0.010686012 0.011731845 0.009806199 0.000201999 0.017876152 0.002729430 0.004730033 -0.004802435 0.004969037 -0.001384074 0.000132418 0.000457184 0.004334320 -0.002250055 0.001940839 0.004061830 -0.000632196 -0.001319962 -0.000834447 -0.000735301 -0.002584900 -0.001916167 0.000880221 0.001118260 -0.003250165 0.000729169 0.003043660 -0.002327996 -0.005002865 -0.000557730 0.001722049 -0.009569441 0.011272379 -0.005268222 0.003358756 -0.004551451 0.002553792 -0.001628909 0.007157280 -0.002922961 0.001062410 -0.001634063 -0.006696294 0.000223126 -0.001067520 0.000167747 0.005189131 -0.000570866 0.001678222 0.002461739 0.003764410 -0.000496235 -0.000310789 0.000161589 0.000077256 0.000075635 -0.000052329 -0.000408853 0.018885795 0.006114036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.903648892324 -781.903722134874 -0.000073242551 -781.903720758557 0.000001376317 -781.903722995413 -0.000002236855 -781.903723012416 -0.000000017003 -781.903723055679 -0.000000043264 -781.903723056330 -0.000000000650 -781.903723056398 -0.000000000069 -781.903723056430 -0.000000000031 -781.903723056 9 7.779581116909e+02 -4.462770444218e+03 1.580007331874e+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= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.039222 -14.002924 -13.995244 -9.958456 -9.942813 -9.939629 -9.938825 -9.935610 -9.933925 -9.929409 -9.924672 -9.917281 -9.901561 -9.900462 -9.899236 -9.896388 -9.896244 -9.895663 -9.892460 -0.897239 -0.868161 -0.842209 -0.760736 -0.749383 -0.723218 -0.697505 -0.685580 -0.667654 -0.658589 -0.612253 -0.578645 -0.565954 -0.563828 -0.544882 -0.521596 -0.496472 -0.482868 -0.467623 -0.458164 -0.438354 -0.427088 -0.423648 -0.409747 -0.400313 -0.396127 -0.386504 -0.379655 -0.378636 -0.373205 -0.364654 -0.358825 -0.352425 -0.333143 -0.322561 -0.320268 -0.313526 -0.301508 -0.288184 -0.286983 -0.260066 -0.246648 -0.237785 -0.206066 -0.195219 -0.183081 -0.173414 -0.069065 -0.057490 -0.037876 -0.007710 0.027770 0.053459 0.060376 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.15934 0.83101 0.82757 0.79989 0.93041 0.91438 1.19959 0.12231 0.14406 0.44589 1.15910 0.83113 0.82099 0.75215 0.99093 0.99335 1.14207 0.17468 0.18348 0.43208 1.15982 0.83030 0.89579 0.74348 0.99730 0.96171 0.94732 0.27192 0.26700 -0.07232 1.17430 0.81397 0.72202 0.68946 0.88569 0.82543 0.90765 0.07591 0.04061 0.14928 1.17432 0.81390 0.75108 0.35979 0.91949 0.80935 0.85238 -0.07687 0.02906 0.19073 1.17426 0.81390 0.73917 0.42133 0.88632 0.89678 0.84251 -0.06748 -0.04186 0.18366 1.17424 0.81419 0.72288 0.64042 0.89097 0.87275 0.91842 0.12284 0.12679 0.18845 1.17435 0.81425 0.73143 0.63638 0.81664 0.87639 0.92765 0.08173 0.15264 0.22488 1.17430 0.81383 0.74815 0.46187 0.91951 0.88300 0.82451 -0.05651 -0.10631 0.17240 1.17432 0.81392 0.75871 0.31095 0.81232 0.94673 0.83487 0.02802 -0.04875 0.16567 1.17444 0.81388 0.75914 0.39851 0.83035 0.81690 0.92400 0.00164 0.06838 -0.25769 1.17437 0.81404 0.74878 0.55673 0.90130 0.92057 0.79378 0.08701 0.18182 0.24329 1.17433 0.81415 0.74491 0.53517 0.90638 0.90954 0.81621 0.06020 0.16103 0.24850 1.17437 0.81403 0.74842 0.57428 0.84788 0.83739 0.93752 0.12019 0.14620 0.21492 1.17437 0.81397 0.75327 0.55139 0.85230 0.83475 0.93187 0.13871 0.15336 0.10036 1.17440 0.81417 0.75160 0.52521 0.92059 0.89134 0.79551 0.16366 -0.01264 0.23035 1.17441 0.81418 0.75344 0.52953 0.90132 0.91162 0.78932 0.04394 0.09356 0.21107 1.17444 0.81417 0.76794 0.49764 0.85323 0.83857 0.88615 0.19848 0.20222 0.10211 1.17444 0.81416 0.76784 0.50784 0.82869 0.81049 0.93893 0.18040 0.18622 0.13552 0.51066 0.27059 0.51139 0.28028 0.51136 0.25999 0.51290 0.29200 0.51627 0.26507 0.50557 0.22378 0.49168 0.19385 0.51627 0.25229 0.51530 0.25371 0.51357 0.24442 0.50855 0.22033 0.51641 0.26489 0.51620 0.26362 0.51626 0.24360 0.51597 0.24333 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.374465 -0.479960 -0.002333 -0.284314 0.176773 0.151419 -0.471954 -0.436329 0.165261 0.203252 0.470447 -0.421689 -0.370421 -0.415202 -0.304353 -0.254175 -0.222371 -0.334946 -0.344530 0.218749 0.208332 0.228648 0.195093 0.218659 0.270651 0.314474 0.231437 0.230990 0.242015 0.271123 0.218702 0.220184 0.240136 0.240700 0.00000 3.07474388e-02 -8.24066364e-01 -7.76480759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0782 -2.0946 -1.9736 2.8790 -122.8193 -102.3223 -107.6832 7.1576 8.4186 -5.1951 -11.8777 8.6193 3.2584 7.1576 8.4186 -5.1951 96.0187 -14.7655 10.0905 23.8889 -32.6565 -9.4826 -29.5529 6.1783 -13.8372 4.3175 -5532.3430 -1700.2344 -463.1439 221.4516 228.1432 107.5772 -5.2949 1.4594 43.3732 -1190.8374 -940.9097 -388.4510 -66.0097 37.0570 -33.8285 0 -781.9037231 8.897E-9 5.734E-5 -8.8307501,6.4082302,2.4225199,5.3214707,6.2590432,-3.8624642 C01 [X(C16H15N3)] 0.0307474 -0.8240664 -0.7764808 @ 0.000182145 0.000033994 0.000047846 0.000052374 -0.000033693 -0.000031461 0.000034845 -0.000061608 -0.000006661 0.000145458 -0.000093554 -0.000136409 -0.000047353 -0.000044219 0.000039135 -0.000063858 -0.000028477 0.000009963 -0.000034594 0.000080207 -0.000091171 -0.000022797 -0.000007426 -0.000006412 -0.000028195 0.000045129 -0.000036201 -0.000024949 -0.000090114 0.000070482 -0.000167314 0.000052098 0.000169450 0.000088016 0.000065210 -0.000009811 0.000119360 0.000050395 0.000036066 0.000044161 0.000026364 -0.000023333 0.000064385 -0.000035668 -0.000060485 0.000000850 -0.000123351 0.000036595 -0.000117188 0.000066023 -0.000060861 -0.000031052 0.000052532 0.000063831 -0.000080967 0.000110681 -0.000054868 -0.000037227 0.000042933 0.000063401 -0.000002619 -0.000013667 0.000034869 0.000007542 -0.000008666 0.000016097 0.000023185 -0.000017666 0.000018331 -0.000007075 -0.000029358 0.000024378 -0.000060282 -0.000015421 -0.000055637 -0.000003648 0.000016143 -0.000018539 -0.000022744 -0.000029206 0.000007621 -0.000032756 0.000000474 -0.000014366 -0.000001839 -0.000020915 -0.000018802 -0.000014637 -0.000005197 -0.000012178 0.000003272 0.000027797 -0.000002938 0.000031834 -0.000009603 0.000008506 -0.000003219 -0.000002756 0.000000415 0.000006884 0.000000586 -0.000006853 234.1912999999999 AuxInfo=1/0/N:16,17,12,13,14,15,7,18,19,8,11,9,6,10,4,5,3,1,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:34NNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s3s14;s3s15;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000201187 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,7,18,19,8,11,9,6,10,4,5,3,1,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:34NNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s3s14;s3s15;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11333.inp" -scrdir="/scratch/" chk=000201187-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 000201187 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000063 0.017523 0.006379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.9012970467 220 516 220 66 66 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 0 234.1912999999999 AuxInfo=1/0/N:16,17,12,13,14,15,7,18,19,8,11,9,6,10,4,5,3,1,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:34NNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s3s14;s3s15;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.750590 0.000000 5.121137 5.157945 0.000000 1.484185 2.580833 4.392390 0.000000 2.409170 1.403651 5.134735 1.514720 0.000000 2.793999 2.287979 6.322048 2.588599 1.391981 0.000000 2.490406 3.723792 6.997217 3.073940 2.534897 1.508647 0.000000 1.485590 4.167841 6.564207 2.503009 2.784605 2.486252 1.548783 0.000000 4.211300 2.292040 7.007158 3.759877 2.284092 1.450366 2.695758 3.896024 0.000000 4.640190 1.401873 6.358842 3.739853 2.281189 2.328256 3.815602 4.704307 1.443819 0.000000 2.480429 3.059157 2.861334 1.531359 2.524508 3.741690 4.344269 3.831939 4.700849 4.359495 0.000000 5.410517 3.626394 8.317154 5.134212 3.689551 2.641698 3.433321 4.851793 1.419789 2.466337 6.091192 0.000000 6.042219 2.553557 7.167162 5.075880 3.666328 3.679525 5.121116 6.095696 2.500517 1.411020 5.527793 2.884680 0.000000 3.687849 3.647288 2.449769 2.567848 3.507994 4.858390 5.592468 4.990062 5.661862 5.036173 1.414981 7.074075 6.021563 0.000000 2.961758 3.752321 2.452743 2.565628 3.239387 4.183343 4.654343 4.334830 5.077996 4.843366 1.416779 6.356464 5.946796 2.425154 0.000000 6.634209 4.181666 8.940450 6.157277 4.649831 3.853904 4.816356 6.189663 2.437428 2.801162 6.960241 1.409133 2.471532 7.793721 7.218446 0.000000 6.898387 3.769059 8.433119 6.133216 4.640522 4.253688 5.507624 6.711556 2.834228 2.412537 6.723399 2.469097 1.410846 7.343333 7.043093 1.426288 0.000000 4.831824 4.663400 1.365201 3.858187 4.697074 6.019141 6.773083 6.224260 6.722006 5.984952 2.441715 8.099929 6.813568 1.415776 2.767469 8.719694 8.157344 0.000000 4.319298 4.739760 1.370683 3.851243 4.503551 5.506328 6.048199 5.727703 6.254675 5.827592 2.437073 7.503794 6.748694 2.762643 1.410882 8.228131 7.897446 2.328947 0.000000 2.171884 2.958739 4.848983 1.122904 2.147309 3.205527 3.677513 2.898981 4.281923 4.151528 2.149996 5.640198 5.413334 2.614805 3.448237 6.607105 6.512770 4.023683 4.582070 0.000000 3.436394 4.400745 8.067699 3.994308 3.357953 2.172210 1.107734 2.182574 2.968391 4.250687 5.360984 3.326448 5.430881 6.541527 5.751681 4.714022 5.597674 7.777101 7.147470 4.405570 0.000000 2.849559 4.283357 7.052552 3.634836 3.154361 2.164022 1.108021 2.183969 3.148739 4.302708 4.647042 3.700199 5.543351 6.004130 4.618739 5.064543 5.836785 7.041768 5.949288 4.436814 1.783460 0.000000 2.168995 4.307308 7.051990 2.761112 3.045020 2.850368 2.180002 1.117793 4.132355 4.852911 4.228370 5.073464 6.198375 5.167042 5.015003 6.352203 6.828136 6.506405 6.385386 2.714972 2.418497 3.083603 0.000000 2.105293 5.232707 7.155264 3.422796 3.839046 3.440817 2.191899 1.104626 4.809592 5.726908 4.584864 5.616335 7.108056 5.763376 4.903271 7.000536 7.641470 6.919275 6.244251 3.816323 2.600904 2.438006 1.794947 0.000000 1.027041 4.600105 5.083713 2.090986 3.327434 3.812685 3.392032 2.110709 5.230257 5.596440 2.717482 6.431236 6.987822 3.727662 3.179290 7.657272 7.894632 4.782027 4.378840 2.485588 4.251343 3.681854 2.610954 2.341725 0.000000 4.235489 1.018290 4.593314 2.875155 2.156233 3.261923 4.638713 4.888736 3.277114 2.161960 2.913412 4.557024 2.924834 3.125354 3.675603 4.943547 4.289315 3.997268 4.421781 3.110529 5.364906 5.171551 4.991450 5.944197 4.948213 0.000000 5.570231 4.483125 8.969949 5.574647 4.257758 2.986173 3.278742 4.780581 2.191100 3.468643 6.640090 1.096018 3.980641 7.732680 6.842238 2.179582 3.462312 8.798939 8.056171 6.104612 2.915466 3.415001 5.041286 5.369667 6.561437 5.462834 0.000000 6.610285 2.898356 7.003858 5.474546 4.217540 4.520031 6.009942 6.838211 3.498812 2.194511 5.701638 3.980507 1.095844 5.955645 6.155234 3.466879 2.185259 6.602191 6.774924 5.726228 6.395111 6.450417 6.904269 7.885006 7.491385 2.884172 5.076443 0.000000 4.017244 3.775051 3.427191 2.794873 3.707443 5.068143 5.828475 5.143045 5.837309 5.164002 2.189413 7.247165 6.109447 1.096770 3.431586 7.936032 7.447686 2.181757 3.858492 2.382070 6.663497 6.413276 5.079825 5.969643 4.033927 3.220797 7.925556 6.000088 0.000000 2.710947 3.931869 3.437700 2.767196 3.211972 3.810688 4.063265 3.911962 4.751392 4.797921 2.175356 5.910762 5.955373 3.420614 1.093961 6.867995 6.886292 3.861186 2.189967 3.819110 5.169106 3.812963 4.775710 4.359082 3.062317 4.114146 6.262759 6.332388 4.345499 0.000000 7.568197 5.276503 9.984211 7.187867 5.692144 4.788859 5.572012 7.010297 3.432967 3.896730 8.020249 2.172215 3.452842 8.882521 8.227426 1.095799 2.181256 9.800630 9.232991 7.640246 5.322977 5.738803 7.170461 7.740088 8.591737 6.034703 2.507602 4.357690 9.027231 7.812160 0.000000 7.969545 4.699429 9.176779 7.150196 5.677474 5.347708 6.597832 7.804843 3.929790 3.410358 7.656495 3.452265 2.170285 8.181149 7.954970 2.183852 1.095764 8.910590 8.710681 7.495601 6.654423 6.903704 7.898291 8.736195 8.958415 5.081892 4.354644 2.510557 8.264832 7.838520 2.497957 0.000000 5.790019 5.407301 2.089444 4.753239 5.576419 6.937856 7.743089 7.150532 7.574890 6.723506 3.442701 8.952034 7.437116 2.189410 3.863247 9.490680 8.820021 1.096219 3.306155 4.729744 8.711845 8.075045 7.327934 7.860641 5.683987 4.624332 9.700860 7.094842 2.524803 4.956706 10.577214 9.504588 0.000000 5.016701 5.526659 2.091240 4.746754 5.285645 6.130776 6.584916 6.368661 6.822653 6.472665 3.439095 7.969483 7.331066 3.858049 2.185097 8.670440 8.386416 3.303058 1.095940 5.569649 7.689581 6.311163 7.139667 6.777987 5.073385 5.272239 8.469174 7.380766 4.953356 2.541969 9.620451 9.166973 4.173152 0.000000 C16H15N3 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 0 234.1912999999999 AuxInfo=1/0/N:16,17,12,13,14,15,7,18,19,8,11,9,6,10,4,5,3,1,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:34NNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s3s14;s3s15;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6671664 0.2482110 0.1995359 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= 9424 LenP2D= 31045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.25D-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= 217 217 217 217 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -781.656969460893 -781.744823484229 -0.087854023336 -781.843686206082 -0.098862721853 -781.409660998720 0.434025207363 -781.854202909660 -0.444541910941 -781.903182453288 -0.048979543627 -781.903557168437 -0.000374715150 -781.903602660324 -0.000045491886 -781.903608857755 -0.000006197432 -781.903707311366 -0.000098453611 -781.903707177718 0.000000133648 -781.903707664082 -0.000000486364 -781.903707767112 -0.000000103030 -781.903707795672 -0.000000028560 -781.903707797364 -0.000000001692 -781.903707797452 -0.000000000088 -781.903707797490 -0.000000000038 -781.903707797 17 7.779582313079e+02 -4.462770727197e+03 1.580007491045e+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= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 1.02D-14 1.00D-09 XBig12= 4.89D+02 9.82D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.21D+02 1.98D+00. 102 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.85D-01 6.42D-02. 102 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 5.12D-04 2.47D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 8.56D-08 2.58D-05. 8 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.25D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.53D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.857 -4.296 187.476 -15.043 10.857 133.640 430.618 -29.665 356.592 -47.909 37.287 271.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2725.400S Sat Nov 4 06:51:28 2017 -14.03922 -14.00292 -13.99525 -9.95846 -9.94281 -9.93962 -9.93882 -9.93561 -9.93392 -9.92941 -9.92467 -9.91727 -9.90156 -9.90046 -9.89923 -9.89639 -9.89624 -9.89566 -9.89246 -0.89724 -0.86816 -0.84221 -0.76074 -0.74938 -0.72322 -0.69750 -0.68558 -0.66765 -0.65859 -0.61225 -0.57864 -0.56595 -0.56383 -0.54488 -0.52160 -0.49647 -0.48287 -0.46762 -0.45816 -0.43835 -0.42709 -0.42365 -0.40974 -0.40031 -0.39613 -0.38650 -0.37966 -0.37864 -0.37320 -0.36465 -0.35882 -0.35242 -0.33314 -0.32256 -0.32027 -0.31352 -0.30151 -0.28818 -0.28698 -0.26006 -0.24665 -0.23778 -0.20606 -0.19522 -0.18308 -0.17341 -0.06906 -0.05749 -0.03788 -0.00771 0.02777 0.05346 0.06038 0.07239 0.09081 0.09763 0.09959 0.10518 0.11655 0.12164 0.13034 0.13443 0.13926 0.14294 0.14531 0.14961 0.15248 0.16257 0.16290 0.16966 0.17364 0.18027 0.19785 0.20032 0.20683 0.21259 0.21718 0.22958 0.23965 0.24675 0.24917 0.26004 0.26213 0.27322 0.27500 0.27996 0.28433 0.28827 0.30110 0.30712 0.31712 0.32347 0.32626 0.33035 0.33827 0.34515 0.35258 0.35669 0.35926 0.36405 0.36717 0.37321 0.37593 0.37892 0.38815 0.39418 0.40227 0.40417 0.41304 0.41400 0.42301 0.43008 0.43613 0.43956 0.45250 0.46161 0.46665 0.48629 0.50573 0.50921 0.51294 0.53772 0.54038 0.56257 0.56575 0.59093 0.59561 0.59855 0.60368 0.61322 0.62096 0.62345 0.63068 0.63733 0.64184 0.66141 0.67082 0.69797 0.70782 0.72381 0.76652 0.78128 0.82046 0.83731 0.84778 0.86602 0.87266 0.89415 0.90410 0.91061 0.92076 0.93095 0.93994 0.95468 0.96242 0.97733 0.99270 1.01782 1.03152 1.05666 1.08419 1.10851 1.11788 1.12879 1.14001 1.16205 1.16297 1.17501 1.19201 1.20407 1.21010 1.26081 1.27168 1.30485 1.33908 1.38056 1.42051 1.46503 1.48057 1.52500 1.59574 22.30443 22.39416 22.50537 22.51157 22.55605 22.56592 22.58515 22.60143 22.64235 22.67050 22.67304 22.68792 22.69740 22.71890 22.77098 22.82479 31.50365 31.50911 31.53348 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.374361 -0.479960 -0.002390 -0.284446 0.176726 0.151315 -0.471922 -0.436326 0.165444 0.203219 0.470695 -0.421737 -0.370421 -0.415280 -0.304494 -0.254188 -0.222391 -0.334879 -0.344443 0.218741 0.208337 0.228650 0.195083 0.218657 0.270641 0.314474 0.231434 0.230975 0.242015 0.271130 0.218703 0.220188 0.240125 0.240686 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 N N N C C C C C C C C C C C C C C C C -0.103721 -0.165486 -0.002390 -0.065705 0.176726 0.151315 -0.034934 -0.022585 0.165444 0.203219 0.470695 -0.190303 -0.139445 -0.173265 -0.033363 -0.035485 -0.002204 -0.094755 -0.103757 0.00000 -3.63378081e-02 7.71231462e-01 -8.28632343e-01 2.45857240e+02 -4.29592388e+00 1.87476124e+02 -1.50430280e+01 1.08573456e+01 1.33639876e+02 -6.4031 -2.7677 -0.0007 -0.0006 -0.0004 4.9571 29.1958 41.7796 52.7394 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 29.0976 41.7651 52.7302 104.4920 144.7831 185.0618 192.1653 240.1616 275.1037 283.0253 300.2823 331.7929 368.9181 400.7736 427.3108 473.2098 497.1864 509.4382 532.7573 567.8088 577.5791 589.0289 599.5194 640.7550 659.6580 670.6168 724.8358 748.4548 749.8427 761.0293 767.5182 819.8463 838.5702 840.8199 851.7011 884.4707 893.6385 914.7590 929.5449 957.9731 966.4455 969.5157 979.2687 982.4593 1011.7362 1016.5580 1055.5962 1058.5884 1077.8084 1110.0534 1139.2865 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5.7654 7.0372 7.0749 1.0794 1.0713 1.0600 1.1002 1.0910 1.0876 1.0847 1.0891 1.0893 1.0972 1.0952 1.1001 1.0961 1.0755 1.0803 0.0019 0.0061 0.0069 0.0298 0.0411 0.0996 0.0779 0.1788 0.1464 0.2109 0.2519 0.1804 0.1998 0.5190 0.3163 0.3603 0.5368 0.1912 0.5479 0.6885 0.7635 0.8127 0.9588 0.6844 1.6123 1.0979 0.9011 0.9511 0.4923 1.2053 1.1188 1.0976 0.8448 1.2246 0.6581 1.6855 0.5982 1.1077 0.7052 3.1907 0.7886 0.7201 1.7315 0.8905 1.2174 1.5319 1.2506 1.3895 1.0924 1.3041 2.6596 1.8534 0.9827 0.9944 1.4782 1.1987 1.3070 1.2128 1.7879 1.2694 2.2997 2.4528 1.6289 3.0268 1.4319 1.8012 1.8140 2.3202 4.5851 2.4588 2.3259 1.3958 2.4625 2.1178 2.4311 3.9016 9.8110 9.6436 8.5152 10.5940 11.1231 5.0146 5.2306 5.5211 5.9309 5.9742 6.2329 6.2305 6.2865 6.3052 6.3888 6.3779 6.4797 6.4899 7.6246 8.2368 0.2918 0.4085 1.3967 1.7513 0.4724 0.4917 1.8135 0.7702 3.8420 0.5549 0.4810 2.5416 0.1158 5.3189 5.7729 16.8845 24.4685 69.5845 31.7096 19.4980 3.7591 2.4538 6.9041 53.4219 4.7553 5.5357 4.2483 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