Gaussian 09 GINC-KIMIK2033 CBGUSER 000275454 EM64L-G09RevD.01 25-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 292.1628999999998 0 1 AuxInfo=1/0/N:22,18,16,14,21,19,17,13,10,11,20,15,12,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,12.3,15.2,16.2,19.1/rA:38OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s1s6s10;s1s11;s4s13;s6s7;s6;s15;s16s17;s2s5;s8s9s17;s7s8;s19;s10;s11;s12;s13;s14;s14;s16;s3;s18;s4;s21;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17808.inp" -scrdir="/scratch/" chk=000275454.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 000275454 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 21 22 22 22 12 13 11 19 10 30 14 32 19 12 15 16 15 21 20 21 20 37 38 11 12 23 13 24 25 14 26 27 28 17 18 29 18 20 31 22 33 34 35 36 1.4285 1.464 1.4509 1.3917 1.4218 0.9953 1.4279 0.9827 1.2058 1.4815 1.3969 1.4225 1.3811 1.357 1.3793 1.3721 1.3795 1.0042 1.0099 1.5409 1.5624 1.1148 1.5435 1.114 1.1195 1.5319 1.1134 1.1051 1.1141 1.4373 1.381 1.0778 1.4368 1.4232 1.0715 1.4836 1.1031 1.1032 1.103 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 12 11 10 14 12 12 15 15 20 20 20 37 3 3 3 11 11 12 2 2 2 10 10 13 1 1 1 6 6 10 1 1 1 11 11 14 4 4 4 13 13 27 6 6 7 6 6 18 15 15 18 16 16 17 2 2 5 8 8 9 7 7 8 19 19 19 34 34 35 1 2 3 4 6 6 6 7 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 19 30 32 15 16 16 21 21 37 38 38 11 12 23 12 23 23 10 13 24 13 24 24 6 10 25 10 25 25 11 14 26 14 26 26 13 27 28 27 28 28 7 17 17 18 29 29 18 20 20 17 31 31 5 22 22 9 17 17 8 33 33 34 35 36 35 36 36 110.8571 117.1447 108.9855 109.9651 124.4868 127.427 108.0548 113.5857 118.4738 120.1589 119.5667 117.3906 107.5623 108.3979 110.3936 104.4316 111.7743 113.9271 105.5344 108.6319 109.6189 105.6772 112.2259 114.6753 108.013 108.3289 105.7439 111.1866 110.0586 113.2221 105.9271 105.9962 106.6785 114.0314 111.9799 111.5946 109.8936 110.2017 103.3216 111.7805 111.0396 110.2874 127.2748 107.8124 124.9122 109.257 120.1617 130.5809 107.0433 115.8101 137.1462 107.8321 126.7819 125.3857 120.8424 108.5063 130.6497 117.2299 120.1052 122.6319 127.1018 117.2258 115.672 112.7063 110.8509 110.7449 107.75 107.5473 106.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 12 12 12 19 19 19 11 11 30 30 30 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 21 21 15 15 21 21 20 20 37 37 38 38 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 2 2 2 10 10 10 24 24 24 1 1 1 11 11 11 26 26 26 6 6 7 7 6 6 29 29 15 15 20 20 15 15 18 18 2 2 2 5 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 12 12 12 13 13 13 11 11 11 19 19 10 10 10 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 6 10 25 11 14 26 10 13 24 5 22 11 12 23 13 27 28 1 10 25 1 10 25 7 17 7 17 18 29 18 29 6 17 8 33 9 17 7 33 8 17 8 17 2 13 24 2 13 24 2 13 24 1 6 25 1 6 25 1 6 25 1 14 26 1 14 26 1 14 26 4 27 28 4 27 28 4 27 28 18 20 18 20 17 31 17 31 16 31 16 31 8 9 8 9 34 35 36 34 35 36 109.9091 -10.626 -132.2909 20.5154 142.0061 -98.9445 158.3982 -88.6662 37.3418 2.3234 -178.0861 163.6175 -84.0018 41.4247 -68.9945 54.6212 172.4481 -174.429 -55.6986 70.5799 7.858 126.5884 -107.1331 2.3867 -177.9061 -179.5234 0.1838 177.9345 -1.8567 -0.0829 -179.8742 -179.6441 0.6959 -0.1319 179.6351 -176.784 1.1826 -0.8025 179.4274 -168.4414 13.6475 -8.1572 173.9317 -114.5123 130.4998 4.8315 130.446 15.4581 -110.2102 6.8207 -108.1672 126.1644 -118.0924 123.3671 -1.1447 -3.639 -122.1795 113.3087 118.5853 0.0448 -124.467 -134.7884 109.043 -18.8738 -21.9474 -138.116 93.9672 102.1981 -13.9705 -141.8873 84.2277 -38.4604 -162.0855 -159.644 77.6679 -45.9572 -31.5301 -154.2183 82.1567 -0.2143 179.971 179.5016 -0.3131 -0.0523 179.7342 179.71 -0.5034 0.1635 -179.6268 179.9182 0.1279 -0.6661 177.1869 179.5944 -2.5526 -1.256 -122.1207 119.2728 178.2807 57.4159 -61.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11641 LenP2D= 36953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00106 0.00308 0.00435 0.00634 0.00774 0.00920 0.01186 0.01625 0.01666 0.01761 0.01789 0.01880 0.01929 0.01965 0.02036 0.02129 0.02206 0.02503 0.02873 0.02932 0.03340 0.03689 0.04151 0.04462 0.04597 0.05028 0.05086 0.05271 0.05597 0.05920 0.06119 0.06305 0.06665 0.06952 0.07484 0.07613 0.07845 0.09556 0.11032 0.11582 0.13449 0.14840 0.15172 0.15647 0.15807 0.15993 0.16003 0.16017 0.16035 0.16091 0.16346 0.16623 0.17759 0.19303 0.19906 0.21662 0.22664 0.23045 0.23799 0.24413 0.24804 0.25005 0.25052 0.25290 0.25683 0.26940 0.27379 0.28139 0.29429 0.30025 0.31350 0.31727 0.32210 0.32233 0.32622 0.32901 0.33183 0.33299 0.33353 0.33367 0.33438 0.34053 0.34530 0.35526 0.35982 0.36260 0.37070 0.37984 0.38947 0.40782 0.41190 0.41728 0.42452 0.44436 0.45956 0.46536 0.46898 0.47191 0.48563 0.49157 0.49232 0.49738 0.50881 0.51959 0.54776 0.94498 1.01292 RFO step: Lambda=-6.78953847D-09. 1 2 0.00021269 0.00000002 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.76487 2.85200 2.80859 2.65376 2.72126 1.94182 2.76273 1.87663 2.36571 2.77967 2.63052 2.65898 2.59310 2.57761 2.60078 2.57421 2.59488 1.91957 1.92482 2.90744 2.94727 2.10003 2.93307 2.08707 2.10111 2.90210 2.08331 2.10240 2.08123 2.70352 2.63638 2.05301 2.73003 2.70467 2.05716 2.85390 2.06599 2.08137 2.07856 2.08888 1.85603 2.01844 1.83322 1.86969 2.17465 2.21065 1.89405 1.97891 2.06852 2.12566 2.05988 2.09765 1.93876 1.97147 1.97038 1.79422 1.89429 1.88504 1.87547 1.95565 1.89561 1.85951 1.92577 1.95035 1.88137 1.84869 1.93886 1.98143 1.90972 1.90344 1.85498 1.88973 1.83723 1.98515 1.96206 1.92573 1.93049 1.93944 1.85875 1.92332 1.90965 1.90073 2.20596 1.88460 2.19262 1.91050 2.08940 2.28303 1.87075 2.00963 2.40280 1.86486 2.18029 2.23800 2.13855 1.93098 2.21352 2.03395 2.09912 2.15012 2.21756 2.03539 2.03023 1.93581 1.91575 1.90716 1.93103 1.87809 1.89506 2.73158 0.60509 -1.45950 -0.38389 1.75514 -2.46854 2.89128 -1.35502 0.80800 0.07247 -3.05280 -3.08044 -1.07488 1.07025 -0.88759 1.25450 -2.96105 -2.91704 -0.87502 1.25570 0.32949 2.37151 -1.78095 0.08823 -3.05600 3.14109 -0.00314 3.05610 -0.10717 0.00557 3.12549 -3.14126 0.00342 -0.00283 3.14152 -3.13828 0.00417 -0.00086 3.13799 -3.14157 -0.00086 0.00002 3.14074 -1.73735 2.44689 0.32654 2.43255 0.33360 -1.78674 0.43876 -1.66020 2.50265 -2.67182 1.55035 -0.58386 -0.58105 -2.64206 1.50692 1.41947 -0.64154 -2.77575 -2.03389 2.17178 -0.03272 0.01258 -2.06493 2.01376 2.11721 0.03969 -2.16480 0.97814 -1.17330 3.02046 3.03572 0.88427 -1.20515 -1.02400 3.10774 1.01832 -0.00032 -3.13943 3.13866 -0.00045 -0.00566 3.12754 -3.12238 0.01082 0.00365 -3.12917 -3.14127 0.00908 -0.00350 3.13900 -3.14157 0.00093 -0.64338 -2.78258 1.42426 2.51540 0.37620 -1.70015 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 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 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0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00009 0.00008 0.00008 0.00001 0.00009 0.00007 0.00014 0.00012 0.00019 -0.00008 -0.00009 -0.00008 -0.00009 -0.00007 -0.00011 -0.00010 -0.00011 0.00020 0.00018 0.00021 0.00011 0.00010 0.00012 -0.00008 0.00005 -0.00001 0.00012 0.00007 0.00006 -0.00001 -0.00002 0.00009 -0.00007 0.00006 -0.00011 0.00008 0.00001 -0.00004 0.00013 -0.00014 -0.00008 -0.00003 0.00004 0.00019 0.00019 0.00017 0.00014 0.00014 0.00012 0.00018 0.00019 0.00017 -0.00014 -0.00012 -0.00015 -0.00014 -0.00013 -0.00015 -0.00018 -0.00016 -0.00019 -0.00007 -0.00009 -0.00012 -0.00010 -0.00012 -0.00015 -0.00012 -0.00014 -0.00017 0.00021 0.00019 0.00020 0.00023 0.00021 0.00022 0.00024 0.00022 0.00023 -0.00018 -0.00008 -0.00005 0.00004 -0.00010 0.00002 -0.00008 0.00003 0.00017 0.00005 0.00004 -0.00008 -0.00001 -0.00008 0.00012 0.00005 -0.00028 -0.00031 -0.00031 -0.00030 -0.00033 -0.00033 2.76486 2.85203 2.80861 2.65373 2.72123 1.94180 2.76271 1.87663 2.36572 2.77967 2.63051 2.65899 2.59310 2.57761 2.60078 2.57422 2.59488 1.91958 1.92482 2.90744 2.94726 2.10002 2.93307 2.08707 2.10111 2.90208 2.08332 2.10241 2.08122 2.70353 2.63637 2.05301 2.73003 2.70466 2.05717 2.85391 2.06598 2.08137 2.07855 2.08889 1.85601 2.01847 1.83320 1.86971 2.17471 2.21059 1.89405 1.97892 2.06851 2.12566 2.05988 2.09764 1.93874 1.97153 1.97040 1.79419 1.89428 1.88501 1.87544 1.95566 1.89563 1.85951 1.92574 1.95039 1.88136 1.84867 1.93885 1.98145 1.90973 1.90345 1.85496 1.88971 1.83721 1.98522 1.96203 1.92573 1.93048 1.93946 1.85875 1.92333 1.90965 1.90073 2.20598 1.88459 2.19261 1.91050 2.08940 2.28303 1.87075 2.00963 2.40279 1.86486 2.18030 2.23799 2.13857 1.93100 2.21349 2.03395 2.09912 2.15011 2.21756 2.03539 2.03023 1.93582 1.91574 1.90716 1.93105 1.87806 1.89507 2.73167 0.60517 -1.45941 -0.38388 1.75522 -2.46848 2.89142 -1.35490 0.80818 0.07239 -3.05289 -3.08052 -1.07497 1.07018 -0.88770 1.25439 -2.96116 -2.91684 -0.87484 1.25591 0.32960 2.37161 -1.78082 0.08815 -3.05595 3.14107 -0.00302 3.05617 -0.10711 0.00556 3.12546 -3.14117 0.00335 -0.00277 3.14141 -3.13820 0.00418 -0.00090 3.13812 3.14147 -0.00094 -0.00001 3.14078 -1.73716 2.44708 0.32671 2.43269 0.33374 -1.78662 0.43894 -1.66001 2.50281 -2.67196 1.55023 -0.58400 -0.58119 -2.64219 1.50676 1.41929 -0.64170 -2.77594 -2.03396 2.17169 -0.03283 0.01248 -2.06505 2.01361 2.11709 0.03955 -2.16497 0.97835 -1.17311 3.02065 3.03595 0.88448 -1.20493 -1.02376 3.10796 1.01855 -0.00049 -3.13952 3.13862 -0.00040 -0.00575 3.12756 -3.12246 0.01085 0.00382 -3.12913 -3.14123 0.00901 -0.00351 3.13892 -3.14146 0.00098 -0.64366 -2.78289 1.42394 2.51510 0.37588 -1.70047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000862 0.000213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 21 22 22 22 12 13 11 19 10 30 14 32 19 12 15 16 15 21 20 21 20 37 38 11 12 23 13 24 25 14 26 27 28 17 18 29 18 20 31 22 33 34 35 36 1.4631 1.5092 1.4862 1.4043 1.44 1.0276 1.462 0.9931 1.2519 1.4709 1.392 1.4071 1.3722 1.364 1.3763 1.3622 1.3731 1.0158 1.0186 1.5385 1.5596 1.1113 1.5521 1.1044 1.1119 1.5357 1.1024 1.1125 1.1013 1.4306 1.3951 1.0864 1.4447 1.4312 1.0886 1.5102 1.0933 1.1014 1.0999 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 12 11 10 14 12 12 15 15 20 20 20 37 3 3 3 11 11 12 2 2 2 10 10 13 1 1 1 6 6 10 1 1 1 11 11 14 4 4 4 13 13 27 6 6 7 6 6 18 15 15 18 16 16 17 2 2 5 8 8 9 7 7 8 19 19 19 34 34 35 1 2 3 4 6 6 6 7 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 19 30 32 15 16 16 21 21 37 38 38 11 12 23 12 23 23 10 13 24 13 24 24 6 10 25 10 25 25 11 14 26 14 26 26 13 27 28 27 28 28 7 17 17 18 29 29 18 20 20 17 31 31 5 22 22 9 17 17 8 33 33 34 35 36 35 36 36 106.3426 115.6482 105.0359 107.1252 124.5982 126.6612 108.5209 113.3832 118.5175 121.7914 118.0223 120.1862 111.0828 112.9567 112.8947 102.8013 108.5349 108.0048 107.4566 112.0505 108.6106 106.5423 110.3385 111.7469 107.7945 105.922 111.0885 113.5277 109.4192 109.0593 106.2823 108.2734 105.2656 113.7405 112.4178 110.3362 110.6088 111.122 106.4986 110.1983 109.4149 108.904 126.3923 107.9796 125.6279 109.4637 119.7139 130.8079 107.186 115.1433 137.6705 106.8488 124.9212 128.228 122.5299 110.6372 126.8254 116.5365 120.2706 123.1928 127.0569 116.6195 116.3235 110.9138 109.7641 109.2725 110.64 107.6064 108.5791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 12 12 12 19 19 19 11 11 30 30 30 32 32 32 15 15 15 16 16 16 12 12 16 16 12 12 15 15 21 21 15 15 21 21 20 20 37 37 38 38 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 2 2 2 10 10 10 24 24 24 1 1 1 11 11 11 26 26 26 6 6 7 7 6 6 29 29 15 15 20 20 15 15 18 18 2 2 2 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 12 12 12 13 13 13 11 11 11 19 19 10 10 10 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 6 10 25 11 14 26 10 13 24 5 22 11 12 23 13 27 28 1 10 25 1 10 25 7 17 7 17 18 29 18 29 6 17 8 33 9 17 7 33 8 17 8 17 2 13 24 2 13 24 2 13 24 1 6 25 1 6 25 1 6 25 1 14 26 1 14 26 1 14 26 4 27 28 4 27 28 4 27 28 18 20 18 20 17 31 17 31 16 31 16 31 8 9 8 9 34 35 36 34 35 156.508 34.6688 -83.6229 -21.9952 100.5618 -141.437 165.6581 -77.6368 46.2949 4.1522 -174.9128 -176.496 -61.5861 61.3206 -50.8551 71.8773 -169.6558 -167.1343 -50.1352 71.9464 18.8785 135.8776 -102.0408 5.0552 -175.0957 179.9711 -0.1799 175.1017 -6.1402 0.3192 179.0773 -179.9809 0.1958 -0.1621 179.9956 -179.8101 0.2388 -0.0492 179.7935 180.001 -0.0494 0.0014 179.951 -99.5426 140.1962 18.7095 139.375 19.1138 -102.3729 25.1389 -95.1223 143.391 -153.0842 88.8286 -33.4525 -33.2917 -151.3789 86.34 81.3296 -36.7575 -159.0387 -116.5333 124.4337 -1.8745 0.721 -118.3121 115.3797 121.3072 2.2741 -124.0341 56.0433 -67.2254 173.0593 173.9338 50.6651 -69.0502 -58.6708 178.0605 58.3452 -0.0183 -179.8762 179.8322 -0.0257 -0.324 179.1949 -178.899 0.6199 0.2094 -179.2885 -179.9817 0.5204 -0.2006 179.8516 -179.999 0.0532 -36.863 -159.4299 81.6039 144.1218 21.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999998 AuxInfo=1/0/N:22,18,16,14,21,19,17,13,10,11,20,15,12,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,12.3,15.2,16.2,19.1/rA:38OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s1s6s10;s1s11;s4s13;s6s7;s6;s15;s16s17;s2s5;s8s9s17;s7s8;s19;s10;s11;s12;s13;s14;s14;s16;s3;s18;s4;s21;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.521551 0.000000 3.381631 3.305473 0.000000 3.043967 4.436797 5.741651 0.000000 4.660141 2.260872 4.632726 4.216506 0.000000 2.354692 4.197312 3.501904 5.201866 6.092711 0.000000 4.446365 5.068293 3.381725 7.386695 7.142632 2.489093 0.000000 6.435253 6.998450 5.802862 9.269584 9.210834 4.125147 2.443436 0.000000 7.040523 7.954671 7.429822 9.541484 10.163821 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6.974761 7.231590 2.467239 0.000000 6.430085 7.524721 5.099178 9.063120 9.578999 4.114558 2.440399 0.000000 7.057637 8.783966 6.847170 9.646887 10.864812 4.749848 4.214213 2.338440 0.000000 2.413524 2.438845 1.440029 4.683969 4.226302 2.535289 3.046276 5.384015 6.726523 0.000000 2.449551 1.486241 2.456575 3.861919 2.736977 3.716292 4.571355 6.921326 8.183679 1.538550 0.000000 1.463104 3.609024 2.501618 3.959475 5.073350 1.470940 3.044949 5.196462 6.152934 1.559628 2.421348 0.000000 1.509214 2.519927 3.651459 2.465027 3.150401 3.639008 5.239603 7.463164 8.350203 2.477101 1.552113 2.379297 0.000000 2.467720 3.675281 4.434676 1.461971 3.381592 4.598730 6.161288 8.430079 9.336741 3.594729 2.585879 3.258837 1.535726 0.000000 3.701615 5.353596 3.346254 6.356577 7.270843 1.392011 1.372212 2.734939 3.709830 3.094248 4.545188 2.535083 4.819843 5.789131 0.000000 2.801209 5.568161 4.682438 5.242201 7.238191 1.407072 3.603710 4.623260 4.537440 3.773930 4.733745 2.571983 4.270532 5.175545 2.271978 0.000000 4.603234 6.542304 4.768504 7.224701 8.511095 2.283392 2.493360 2.434848 2.466955 4.424207 5.817260 3.704557 5.896358 6.873753 1.430642 2.280735 0.000000 4.168959 6.641965 5.427662 6.619291 8.477987 2.287876 3.645056 3.855814 3.255786 4.737495 5.899016 3.712012 5.607614 6.541707 2.314125 1.395110 1.444667 0.000000 4.466625 1.404309 4.394740 5.082056 1.251878 5.950513 6.660350 8.904682 10.185264 3.726683 2.447000 4.796896 3.171352 3.921299 6.723474 6.815674 7.922662 7.958041 0.000000 5.957811 7.548119 5.478716 8.592736 9.602427 3.599423 2.843815 1.376275 1.373149 5.419908 6.905089 4.926367 7.174024 8.158990 2.415615 3.706333 1.431248 2.681928 8.947528 0.000000 5.747275 6.506324 3.849841 8.315165 8.482904 3.624013 1.364014 1.362214 3.585089 4.348900 5.875190 4.390733 6.593576 7.521696 2.286743 4.516816 2.748386 4.153479 7.847166 2.353700 0.000000 5.694252 2.397459 5.404061 6.455374 2.472722 6.979251 7.514009 9.595601 10.868998 4.800582 3.771016 5.996903 4.524339 5.385893 7.630701 7.795090 8.753714 8.831204 1.510221 9.682242 8.580451 0.000000 2.821155 2.424918 2.133960 5.343894 4.599882 2.617935 3.067948 5.143945 6.371652 1.111286 2.165434 2.176890 3.008347 4.368695 3.023761 3.695741 4.189458 4.510181 3.827833 5.128413 4.234601 4.613431 0.000000 3.221964 2.115744 2.489494 4.048047 2.543858 4.425252 4.969138 7.396411 8.840496 2.183597 1.104432 3.033832 2.213386 2.607854 5.147291 5.537981 6.500840 6.688278 2.617767 7.517004 6.241077 4.017476 3.018778 0.000000 2.132502 4.264238 2.590255 3.917850 5.384978 2.118353 3.234149 5.405256 6.479153 2.191164 2.877140 1.111861 2.841474 3.209589 2.930878 3.170774 4.114582 4.217897 5.316867 5.240303 4.534054 6.631466 3.071055 3.110096 0.000000 2.090273 2.556055 4.497500 2.718784 3.074426 4.251239 5.982965 8.094696 8.821566 3.211435 2.220251 3.213518 1.102439 2.179584 5.463950 4.656659 6.413162 5.981356 2.991478 7.716467 7.303715 4.150722 3.424574 2.988956 3.847109 0.000000 2.777101 4.101122 4.033028 2.132451 3.917453 4.477778 5.764803 8.057669 9.106656 3.508749 2.775576 3.101820 2.185414 1.112542 5.531388 5.212783 6.684210 6.506516 4.464134 7.891051 7.093415 5.970352 4.470790 2.499479 2.688599 3.101603 0.000000 3.424744 3.685526 4.949058 2.065148 2.694830 5.571309 6.973967 9.309242 10.317326 4.205952 2.902819 4.185562 2.166989 1.101340 6.714765 6.197792 7.853297 7.563659 3.523626 9.111189 8.329538 4.956106 4.938206 2.703773 4.160449 2.498298 1.801289 0.000000 2.486445 5.579428 5.213317 4.570221 7.022086 2.162300 4.566211 5.709571 5.507488 4.119390 4.754610 2.835972 3.954035 4.756156 3.290030 1.086406 3.351294 2.260011 6.698952 4.766284 5.564900 7.713635 4.099921 5.588616 3.435669 4.189913 4.956691 5.771334 0.000000 4.018036 4.086618 1.027569 6.262321 5.800161 2.977491 1.739970 4.097839 5.940969 1.974167 3.316237 2.655140 4.340043 5.175862 2.634619 4.369976 4.017661 4.879539 5.306111 4.569507 2.828470 6.229192 2.373355 3.480541 2.742025 5.169154 4.735682 5.808842 5.084425 0.000000 4.980123 7.556497 6.511245 7.256581 9.366892 3.333266 4.671273 4.499896 3.300961 5.771850 6.863911 4.709882 6.444222 7.345457 3.375422 2.206847 2.284390 1.088605 8.845119 3.178255 5.027219 9.675474 5.493084 7.688044 5.205483 6.715826 7.370869 8.375225 2.729195 5.962740 0.000000 2.362154 5.065252 5.524335 0.993072 5.170814 4.374162 6.473392 8.417667 8.840765 4.501730 3.990667 3.498482 2.551728 1.994636 5.716267 4.410021 6.461034 5.762976 5.532948 7.849113 7.778451 6.883306 5.104549 4.336590 3.491934 2.873121 2.451593 2.874154 3.690370 5.993248 6.349241 0.000000 6.494362 6.829618 4.009012 8.969304 8.740060 4.538939 2.095738 2.090854 4.428716 4.802126 6.267029 5.087304 7.172374 8.052686 3.279694 5.544396 3.841432 5.244291 8.103868 3.326110 1.093272 8.774997 4.739413 6.492805 5.138793 7.919655 7.556828 8.778285 6.568725 3.018179 6.118481 8.513748 0.000000 5.609440 2.524692 5.552965 6.693328 3.282648 6.735552 7.340915 9.259223 10.381539 4.797009 3.992119 5.944588 4.646494 5.736374 7.357640 7.436066 8.359273 8.390294 2.163657 9.268740 8.354157 1.101415 4.369859 4.497280 6.727566 4.142176 6.386074 5.466934 7.363017 6.256611 9.171031 6.995499 8.618988 0.000000 6.386783 3.316098 6.382361 6.742401 2.660127 7.883851 8.553980 10.662698 11.885993 5.749530 4.572591 6.845832 5.112666 5.780281 8.621217 8.630848 9.732478 9.723103 2.148027 10.709574 9.650299 1.099925 5.623881 4.731552 7.441188 4.619751 6.448937 5.181520 8.447863 7.247253 10.534088 7.278410 9.854833 1.810256 0.000000 6.311685 2.834147 5.344263 7.225400 3.042287 7.343932 7.517198 9.563595 11.018064 5.018615 4.158906 6.381880 5.189633 6.030795 7.825336 8.289097 8.999054 9.245443 2.145844 9.803549 8.486468 1.105388 4.835870 4.242885 6.953318 4.992939 6.457540 5.612664 8.333974 6.148384 10.140501 7.640878 8.545051 1.780878 1.790667 0.000000 7.104842 9.089604 7.393459 9.611544 11.135660 4.918225 4.865574 3.279344 1.015795 7.099780 8.483109 6.376319 8.475136 9.448209 4.110576 4.408913 2.712529 3.027140 10.476467 2.094530 4.435885 11.173199 6.727243 9.205536 6.747922 8.871168 9.290827 10.457082 5.259923 6.552887 2.743665 8.752951 5.351641 10.641572 12.152344 11.413088 0.000000 7.965363 9.498918 7.418938 10.574030 11.613091 5.625482 4.736169 2.488825 1.018570 7.441663 8.936624 6.980668 9.211155 10.201603 4.473681 5.521665 3.367693 4.266273 10.902862 2.058455 3.846699 11.536245 7.075805 9.547758 7.263880 9.707081 9.925931 11.164024 6.510559 6.460777 4.305661 9.787119 4.494194 11.050483 12.577591 11.609512 1.763463 0.000000 0.5451128 0.1454883 0.1269291 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11494 LenP2D= 36485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.10D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.36752438351 -1098.33169914050 0.035825243012 -1098.63476533468 -0.303066194182 -1098.62072620403 0.014039130653 -1098.72548630532 -0.104760101293 -1098.73853077228 -0.013044466956 -1098.73905031349 -0.000519541210 -1098.73924130286 -0.000190989369 -1098.73925389176 -0.000012588896 -1098.73926902460 -0.000015132840 -1098.73926864031 0.000000384282 -1098.73926938846 -0.000000748151 -1098.73926955429 -0.000000165822 -1098.73926958114 -0.000000026851 -1098.73926958229 -0.000000001147 -1098.73926958233 -0.000000000042 -1098.73926958233 -0.000000000001 -1098.73926958 17 1.094503430737e+03 -6.289322561324e+03 2.236439810637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35581891e+00 3.92845186e-01 1.10181135e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000458730 -0.014359485 0.006616528 0.013534309 0.013260784 -0.000764345 0.002431984 -0.001591966 -0.030332295 -0.009465916 -0.004476602 0.026616147 -0.063904639 -0.027279011 -0.009193944 0.011497216 0.003325897 0.005632042 -0.012986391 -0.004056067 0.003373547 -0.000336100 0.000756073 0.001557861 -0.003603383 -0.004610865 -0.005644591 0.000100108 -0.007674864 0.000895300 0.008116420 -0.002111502 0.004346759 0.011978386 -0.003623106 0.005865655 -0.011262576 -0.003764365 -0.005966143 -0.010670873 0.015689329 -0.005393374 0.006631941 0.001257948 -0.002888408 -0.006315670 -0.001697737 -0.015163916 -0.007204544 -0.002005992 -0.005727217 0.008348059 0.003088048 -0.003713023 0.050025539 0.021236109 0.007218188 0.004923901 0.004952076 -0.007719187 0.006767442 0.001013831 0.001740508 0.000134080 0.023315873 0.002710776 -0.004412190 -0.006192557 0.007358111 0.005774330 -0.002606917 0.005285715 0.002654034 0.011833093 -0.001545290 -0.007634835 0.002436228 -0.005170141 0.003825853 0.001497185 -0.007551836 0.008374720 -0.003930504 -0.002705431 -0.005249237 -0.002199253 0.002462514 -0.000927372 -0.001662017 0.002472043 0.001678086 -0.000375749 0.013393667 0.003891020 -0.004174772 0.002632905 -0.002084969 -0.001152592 0.005547068 -0.001580579 -0.004308575 -0.000716885 -0.002663476 -0.000832031 -0.000065731 -0.002454586 -0.000710514 -0.000735378 -0.002882483 -0.001696524 0.012054554 0.005411119 0.003431094 -0.006782754 0.063904639 0.011086624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.76512964273 -1098.76514679174 -0.000017149018 -1098.76514668027 0.000000111469 -1098.76514681221 -0.000000131938 -1098.76514681809 -0.000000005872 -1098.76514681894 -0.000000000858 -1098.76514681898 -0.000000000041 -1098.76514681897 0.000000000012 -1098.76514682 8 1.093931868054e+03 -6.256902518759e+03 2.220372854281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815991 -18.798888 -18.770567 -18.756898 -18.739175 -14.074676 -14.038265 -14.022326 -14.006254 -10.040154 -10.011712 -10.007889 -9.987226 -9.977482 -9.974034 -9.972015 -9.966542 -9.953319 -9.947155 -9.932638 -9.921539 -9.914671 -1.019208 -0.985148 -0.943456 -0.940557 -0.924920 -0.917108 -0.908551 -0.868782 -0.804597 -0.763865 -0.738680 -0.700121 -0.691213 -0.682511 -0.635649 -0.614984 -0.594082 -0.568940 -0.563468 -0.546781 -0.536867 -0.519454 -0.494352 -0.486750 -0.476330 -0.458596 -0.454359 -0.450582 -0.440172 -0.434006 -0.419081 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0.537200 0.553128 0.556605 0.576338 0.585168 0.602459 0.616264 0.623587 0.633979 0.647983 0.662508 0.677715 0.690541 0.696396 0.706122 0.715593 0.733906 0.739790 0.773236 0.776574 0.781291 0.817718 0.821164 0.826947 0.844021 0.849587 0.860017 0.873068 0.896344 0.902316 0.914633 0.927202 0.935459 0.940778 0.950104 0.961064 0.993576 0.997240 1.002379 1.003858 1.042489 1.051726 1.054333 1.064536 1.079724 1.088286 1.106865 1.117296 1.130479 1.133133 1.148124 1.164067 1.179540 1.193089 1.203072 1.231992 1.261314 1.305313 1.333384 1.344104 1.380973 1.420765 1.454138 1.493081 1.566360 1.631179 1.669462 1.734814 1.761436 1.861401 22.318583 22.362187 22.426080 22.474698 22.480272 22.516855 22.550134 22.572425 22.600478 22.609477 22.650736 22.655401 22.739167 31.437683 31.482942 31.525390 31.551109 41.486596 41.504557 41.516224 41.542200 41.599802 29.115346 29.117163 29.117022 29.118775 29.117083 22.044330 22.045885 22.045685 22.046106 15.957974 15.958810 15.956879 15.953614 15.957302 15.956073 15.957823 15.957372 15.956311 15.958582 15.952159 15.955067 15.954787 2.461946 2.241412 2.070116 2.653447 2.491312 2.516464 1.955158 1.962292 2.127445 1.698910 1.792262 1.776535 1.640433 1.727786 1.717717 1.743856 1.691374 1.570457 1.794802 1.617329 1.373264 1.469754 1.597129 1.484931 1.588079 1.427356 1.637194 1.497886 1.713411 1.533190 1.333150 1.625994 1.643886 1.546962 1.478790 1.500651 1.322157 1.491993 1.537251 1.564203 1.453565 1.530650 1.446122 1.694429 1.373558 2.179927 1.985296 1.956806 2.206508 2.303439 2.108184 1.673898 1.963893 1.776261 2.435963 2.007253 2.251122 2.233186 1.567438 1.731717 2.258653 1.861733 1.700978 2.131842 2.005052 1.451446 2.220990 1.650336 1.616759 1.452835 1.741112 1.508930 1.553898 1.411419 1.435166 1.567707 1.550429 1.625594 1.865170 1.238052 1.615803 1.758710 1.461978 1.786125 1.591288 1.631332 1.653514 1.769901 1.899799 1.918281 2.136798 1.771079 2.012572 1.582497 1.555251 1.381373 1.934103 1.665733 1.407671 1.790673 1.868556 1.477212 1.475750 1.747164 1.694910 1.610838 1.557437 1.608340 1.563281 1.714113 1.970887 1.889442 1.387680 2.092828 2.120954 2.207726 1.707695 1.722060 2.100498 2.058874 2.325215 2.228917 2.412214 1.925304 2.129055 1.958202 2.328586 1.943108 2.198444 1.763143 2.442799 2.253071 2.521323 1.935121 2.867026 1.979729 1.976122 2.452941 2.348369 2.561342 2.280688 2.160954 2.398677 2.665218 2.545208 3.166505 2.648924 2.326258 2.137538 2.286579 2.459057 2.286439 2.297475 2.390501 2.472209 2.414975 2.774467 2.671876 2.651763 2.786594 2.748605 2.685854 2.755172 2.875107 2.833141 2.696210 2.818485 2.605471 2.722128 2.952368 2.836466 3.003027 2.705624 2.846896 2.859829 2.878151 2.839598 2.904970 2.793949 2.738840 2.755581 2.895566 2.673749 2.780950 2.846279 2.872934 2.752171 2.753030 2.833393 2.701584 2.868768 2.910743 2.916313 2.815271 3.339526 3.394680 3.032526 3.238527 3.205917 3.531815 3.995888 3.815744 3.903840 4.997172 4.854081 4.883371 5.206020 5.387042 57.408282 57.405690 57.413866 57.403229 57.397906 57.409738 57.401665 57.404469 57.386333 57.386778 57.382140 57.397929 57.387607 80.071173 80.073343 80.072463 80.070678 105.851032 105.849696 105.844717 105.843796 105.841772 1.093931868054D+03 PT14005.300S 2018-04-26T00:23:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298224 -0.274075 -0.452291 -0.421806 -0.211176 -0.194177 -0.084596 -0.082432 -0.609289 -0.162564 -0.109806 -0.092318 -0.070815 -0.395222 0.111029 -0.182499 0.126007 -0.401631 0.310239 0.128041 -0.365856 -0.782165 0.287341 0.306609 0.280420 0.262721 0.214813 0.259426 0.283555 0.374439 0.253929 0.344364 0.237815 0.262317 0.249893 0.251529 0.316138 0.330316 0.00000 -14.07468 -14.03827 -14.02233 -14.00625 -10.04015 -10.01171 -10.00789 -9.98723 -9.97748 -9.97403 -9.97202 -9.96654 -9.95332 -9.94716 -9.93264 -9.92154 -9.91467 -1.01921 -0.98515 -0.94346 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.78038 0.46009 0.83804 0.76486 0.95820 0.18887 0.20310 0.14945 1.17416 0.81433 0.72690 0.71906 0.95649 0.85215 0.94034 0.21668 0.13965 0.21662 0.50922 0.24794 0.50712 0.21145 0.51130 0.23714 0.51276 0.21813 0.51417 0.29432 0.51065 0.21893 0.50835 0.20453 0.44651 0.16006 0.51215 0.23798 0.48367 0.16961 0.51543 0.23385 0.50419 0.24584 0.50459 0.24797 0.50117 0.24300 0.49264 0.17970 0.48554 0.17622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.318779 -0.265757 -0.443898 -0.433275 -0.246812 -0.193708 -0.203313 -0.078880 -0.619101 -0.162488 -0.064686 -0.049034 -0.122527 -0.339143 0.197545 -0.179135 0.113769 -0.397770 0.297516 0.143614 -0.331643 -0.756384 0.242841 0.281434 0.251564 0.269106 0.191518 0.270412 0.287119 0.393432 0.249869 0.346720 0.250714 0.249969 0.247437 0.255838 0.327669 0.338247 0.00000 1.99616094e+00 5.17654403e-01 1.23700621e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0737 1.3157 3.1442 6.1123 -125.9197 -122.0140 -128.0141 -15.3686 17.7352 -1.2417 -0.6038 3.3019 -2.6981 -15.3686 17.7352 -1.2417 293.1136 43.7240 12.8843 -32.8071 43.5503 55.4321 54.6762 -4.2025 -20.2462 -21.6779 -7544.3597 -1408.3804 -1246.3328 297.8403 418.8388 449.9165 322.9000 -113.4244 300.8083 -1534.4036 -1486.7739 -464.7456 128.5715 15.4531 155.2202 0 -1098.7651468 5.515E-9 7.898E-6 -0.4488973,2.4548989,-2.0060016,-11.426215,13.1856972,-0.9231529 C01 [X(C13H16N4O5)] 1.9961609 0.5176544 1.2370062 @ 0.000010618 0.000003711 0.000005505 -0.000015605 0.000019601 -0.000012488 -0.000000352 -0.000000818 0.000008347 -0.000001293 0.000010607 -0.000001505 -0.000011947 -0.000000317 -0.000002400 0.000008191 -0.000009734 -0.000018379 0.000007971 -0.000010070 0.000003607 0.000004330 -0.000004437 0.000001714 -0.000002375 -0.000003335 -0.000002124 0.000012046 -0.000005198 -0.000017303 -0.000002274 -0.000009185 0.000007189 -0.000008964 0.000005909 0.000015459 -0.000008156 -0.000013500 -0.000017102 -0.000005218 0.000003778 0.000018487 -0.000008957 0.000011316 0.000002707 -0.000001919 0.000002081 0.000005493 0.000004762 -0.000014027 -0.000006329 -0.000009588 0.000012299 0.000009154 0.000035235 0.000000198 -0.000001064 -0.000003335 -0.000008318 -0.000002507 -0.000007421 0.000004063 0.000000437 -0.000002219 0.000000651 -0.000002758 -0.000000622 -0.000004342 -0.000001279 0.000005146 -0.000001666 -0.000001000 -0.000002026 0.000001463 0.000003780 0.000002344 0.000009122 0.000002783 -0.000000019 -0.000001916 0.000001932 0.000004189 0.000002772 0.000002823 -0.000000559 0.000002138 0.000002330 -0.000015281 0.000001279 0.000004806 0.000002880 0.000002064 0.000001567 -0.000000354 0.000005267 0.000006224 -0.000000019 -0.000012875 -0.000001371 0.000002084 0.000002568 -0.000007358 0.000002672 0.000002043 -0.000005017 0.000003503 0.000000293 -0.000008457 0.000001084 0.000001260 0.000002989 0.000001446 -0.000004741 0.000001106 292.1628999999998 AuxInfo=1/0/N:22,18,16,14,21,19,17,13,10,11,20,15,12,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,12.3,15.2,16.2,19.1/rA:38OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s1s6s10;s1s11;s4s13;s6s7;s6;s15;s16s17;s2s5;s8s9s17;s7s8;s19;s10;s11;s12;s13;s14;s14;s16;s3;s18;s4;s21;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000275454 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1628999999998 0 1 AuxInfo=1/0/N:22,18,16,14,21,19,17,13,10,11,20,15,12,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,12.3,15.2,16.2,19.1/rA:38OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s1s6s10;s1s11;s4s13;s6s7;s6;s15;s16s17;s2s5;s8s9s17;s7s8;s19;s10;s11;s12;s13;s14;s14;s16;s3;s18;s4;s21;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19476.inp" -scrdir="/scratch/" chk=000275454-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 000275454 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000043 0.175499 0.028078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.541516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.8326843480 252 592 252 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999998 AuxInfo=1/0/N:22,18,16,14,21,19,17,13,10,11,20,15,12,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,12.3,15.2,16.2,19.1/rA:38OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s1s6s10;s1s11;s4s13;s6s7;s6;s15;s16s17;s2s5;s8s9s17;s7s8;s19;s10;s11;s12;s13;s14;s14;s16;s3;s18;s4;s21;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492337 0.000000 3.664513 3.272477 0.000000 2.846716 4.854434 5.649724 0.000000 4.623665 2.330235 4.816435 4.536086 0.000000 2.370598 4.646871 3.292391 5.041166 6.388294 0.000000 4.428036 5.319564 2.702724 6.974761 7.231591 2.467239 0.000000 6.430085 7.524721 5.099178 9.063119 9.578999 4.114558 2.440398 0.000000 7.057637 8.783966 6.847170 9.646886 10.864812 4.749848 4.214212 2.338440 0.000000 2.413523 2.438845 1.440029 4.683969 4.226302 2.535289 3.046276 5.384014 6.726522 0.000000 2.449551 1.486240 2.456575 3.861919 2.736977 3.716292 4.571356 6.921326 8.183679 1.538551 0.000000 1.463104 3.609024 2.501619 3.959475 5.073350 1.470939 3.044949 5.196461 6.152933 1.559628 2.421349 0.000000 1.509214 2.519927 3.651459 2.465027 3.150401 3.639007 5.239603 7.463163 8.350202 2.477100 1.552113 2.379296 0.000000 2.467720 3.675281 4.434676 1.461971 3.381592 4.598729 6.161288 8.430078 9.336740 3.594729 2.585879 3.258837 1.535726 0.000000 3.701615 5.353596 3.346254 6.356577 7.270844 1.392011 1.372212 2.734938 3.709830 3.094248 4.545188 2.535083 4.819842 5.789130 0.000000 2.801209 5.568162 4.682439 5.242202 7.238192 1.407072 3.603710 4.623260 4.537439 3.773930 4.733746 2.571983 4.270532 5.175545 2.271978 0.000000 4.603234 6.542304 4.768504 7.224701 8.511095 2.283392 2.493359 2.434847 2.466954 4.424207 5.817261 3.704556 5.896358 6.873752 1.430643 2.280735 0.000000 4.168960 6.641965 5.427662 6.619292 8.477987 2.287876 3.645055 3.855813 3.255785 4.737495 5.899016 3.712012 5.607614 6.541707 2.314125 1.395110 1.444666 0.000000 4.466625 1.404309 4.394739 5.082056 1.251878 5.950513 6.660350 8.904682 10.185264 3.726683 2.447000 4.796897 3.171352 3.921298 6.723475 6.815675 7.922663 7.958042 0.000000 5.957811 7.548120 5.478717 8.592737 9.602428 3.599423 2.843815 1.376275 1.373148 5.419908 6.905089 4.926367 7.174024 8.158990 2.415615 3.706333 1.431248 2.681927 8.947529 0.000000 5.747275 6.506325 3.849841 8.315165 8.482904 3.624014 1.364014 1.362214 3.585090 4.348899 5.875190 4.390733 6.593576 7.521695 2.286743 4.516817 2.748387 4.153479 7.847166 2.353701 0.000000 5.694252 2.397459 5.404061 6.455374 2.472722 6.979251 7.514009 9.595601 10.868997 4.800582 3.771016 5.996903 4.524339 5.385893 7.630701 7.795090 8.753713 8.831204 1.510221 9.682242 8.580451 0.000000 2.821155 2.424918 2.133960 5.343893 4.599882 2.617935 3.067949 5.143945 6.371652 1.111286 2.165433 2.176889 3.008346 4.368695 3.023762 3.695741 4.189458 4.510182 3.827834 5.128414 4.234601 4.613430 0.000000 3.221964 2.115744 2.489494 4.048047 2.543858 4.425252 4.969138 7.396411 8.840495 2.183597 1.104432 3.033832 2.213386 2.607854 5.147291 5.537981 6.500840 6.688278 2.617766 7.517004 6.241077 4.017476 3.018777 0.000000 2.132501 4.264238 2.590256 3.917850 5.384978 2.118352 3.234149 5.405256 6.479152 2.191165 2.877140 1.111861 2.841474 3.209589 2.930878 3.170774 4.114582 4.217897 5.316867 5.240303 4.534054 6.631466 3.071055 3.110096 0.000000 2.090273 2.556056 4.497500 2.718783 3.074427 4.251239 5.982965 8.094696 8.821566 3.211435 2.220251 3.213518 1.102439 2.179583 5.463950 4.656659 6.413162 5.981357 2.991478 7.716467 7.303715 4.150722 3.424574 2.988956 3.847109 0.000000 2.777100 4.101122 4.033029 2.132450 3.917452 4.477778 5.764803 8.057669 9.106656 3.508749 2.775576 3.101821 2.185414 1.112542 5.531388 5.212783 6.684210 6.506516 4.464133 7.891051 7.093416 5.970352 4.470790 2.499480 2.688599 3.101603 0.000000 3.424744 3.685526 4.949058 2.065147 2.694829 5.571309 6.973967 9.309241 10.317325 4.205953 2.902819 4.185563 2.166989 1.101340 6.714765 6.197792 7.853297 7.563659 3.523626 9.111189 8.329538 4.956106 4.938206 2.703773 4.160449 2.498298 1.801289 0.000000 2.486445 5.579428 5.213317 4.570221 7.022085 2.162299 4.566211 5.709571 5.507487 4.119390 4.754610 2.835972 3.954034 4.756156 3.290030 1.086406 3.351293 2.260011 6.698951 4.766284 5.564900 7.713634 4.099921 5.588616 3.435669 4.189912 4.956691 5.771334 0.000000 4.018037 4.086618 1.027570 6.262321 5.800161 2.977492 1.739971 4.097838 5.940969 1.974167 3.316238 2.655140 4.340043 5.175862 2.634619 4.369976 4.017662 4.879539 5.306111 4.569508 2.828470 6.229192 2.373355 3.480541 2.742025 5.169155 4.735683 5.808842 5.084425 0.000000 4.980123 7.556498 6.511245 7.256582 9.366893 3.333266 4.671272 4.499896 3.300960 5.771850 6.863912 4.709882 6.444222 7.345456 3.375422 2.206847 2.284389 1.088605 8.845119 3.178254 5.027220 9.675474 5.493085 7.688044 5.205483 6.715827 7.370869 8.375226 2.729195 5.962740 0.000000 2.362153 5.065252 5.524335 0.993072 5.170815 4.374161 6.473392 8.417666 8.840764 4.501730 3.990668 3.498482 2.551728 1.994636 5.716266 4.410020 6.461034 5.762976 5.532948 7.849113 7.778450 6.883306 5.104549 4.336590 3.491933 2.873121 2.451593 2.874154 3.690370 5.993248 6.349241 0.000000 6.494362 6.829618 4.009013 8.969304 8.740060 4.538940 2.095738 2.090854 4.428716 4.802125 6.267030 5.087304 7.172374 8.052686 3.279694 5.544396 3.841432 5.244291 8.103868 3.326111 1.093272 8.774997 4.739413 6.492805 5.138794 7.919656 7.556829 8.778285 6.568725 3.018179 6.118481 8.513748 0.000000 5.609441 2.524692 5.552964 6.693328 3.282649 6.735552 7.340916 9.259223 10.381539 4.797009 3.992118 5.944588 4.646494 5.736374 7.357640 7.436067 8.359273 8.390294 2.163658 9.268740 8.354157 1.101415 4.369859 4.497280 6.727566 4.142176 6.386074 5.466933 7.363017 6.256611 9.171031 6.995499 8.618987 0.000000 6.386783 3.316098 6.382360 6.742400 2.660127 7.883851 8.553980 10.662698 11.885992 5.749530 4.572590 6.845832 5.112666 5.780281 8.621218 8.630848 9.732478 9.723103 2.148027 10.709574 9.650298 1.099925 5.623881 4.731552 7.441188 4.619751 6.448936 5.181519 8.447863 7.247253 10.534089 7.278410 9.854833 1.810256 0.000000 6.311685 2.834147 5.344262 7.225401 3.042287 7.343932 7.517198 9.563595 11.018063 5.018615 4.158905 6.381880 5.189633 6.030795 7.825337 8.289097 8.999054 9.245443 2.145844 9.803549 8.486468 1.105389 4.835870 4.242885 6.953318 4.992940 6.457540 5.612664 8.333974 6.148384 10.140501 7.640878 8.545051 1.780878 1.790667 0.000000 7.104841 9.089604 7.393459 9.611544 11.135660 4.918225 4.865573 3.279344 1.015795 7.099779 8.483109 6.376318 8.475135 9.448208 4.110576 4.408912 2.712529 3.027139 10.476467 2.094530 4.435885 11.173198 6.727243 9.205535 6.747922 8.871167 9.290827 10.457081 5.259922 6.552887 2.743664 8.752950 5.351641 10.641572 12.152343 11.413088 0.000000 7.965362 9.498918 7.418938 10.574030 11.613091 5.625481 4.736169 2.488825 1.018570 7.441662 8.936624 6.980667 9.211154 10.201602 4.473680 5.521664 3.367692 4.266271 10.902862 2.058454 3.846699 11.536245 7.075805 9.547758 7.263880 9.707081 9.925931 11.164023 6.510558 6.460777 4.305660 9.787118 4.494194 11.050482 12.577591 11.609512 1.763463 0.000000 C13H16N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999998 AuxInfo=1/0/N:22,18,16,14,21,19,17,13,10,11,20,15,12,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,11.3,12.3,15.2,16.2,19.1/rA:38OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s1s6s10;s1s11;s4s13;s6s7;s6;s15;s16s17;s2s5;s8s9s17;s7s8;s19;s10;s11;s12;s13;s14;s14;s16;s3;s18;s4;s21;s22;s22;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5451129 0.1454883 0.1269291 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= 13530 NPrTT= 69888 LenC2= 11494 LenP2D= 36485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.10D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.40030899262 -1098.31623657246 0.084072420160 -1098.63162671414 -0.315390141683 -1098.56256824503 0.069058469111 -1098.74142455822 -0.178856313196 -1098.76350783221 -0.022083273988 -1098.76463270113 -0.001124868917 -1098.76508439614 -0.000451695015 -1098.76514622486 -0.000061828719 -1098.76509417437 0.000052050494 -1098.76509272603 0.000001448339 -1098.76509480032 -0.000002074291 -1098.76509480129 -0.000000000970 -1098.76509486919 -0.000000067897 -1098.76509487628 -0.000000007090 -1098.76509487657 -0.000000000285 -1098.76509487657 -0.000000000003 -1098.76509487660 -0.000000000030 -1098.76509488 18 1.093932078109e+03 -6.256902752422e+03 2.220372895088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227740. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.59D+02 1.44D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.98D+02 2.50D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 7.42D-01 7.24D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.22D-04 1.49D-03. 92 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.95D-08 2.06D-05. 12 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 6.67D-12 3.66D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.58D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.635 10.835 172.437 -11.895 21.121 129.560 439.759 42.495 319.454 -46.309 66.876 241.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3524.400S 2018-04-26T00:38:10.000+02:00 -18.81599 -18.79887 -18.77056 -18.75690 -18.73918 -14.07468 -14.03827 -14.02231 -14.00624 -10.04015 -10.01171 -10.00789 -9.98723 -9.97748 -9.97403 -9.97201 -9.96655 -9.95333 -9.94716 -9.93266 -9.92155 -9.91467 -1.01920 -0.98514 -0.94346 -0.94055 -0.92492 -0.91711 -0.90855 -0.86878 -0.80460 -0.76387 -0.73868 -0.70012 -0.69121 -0.68251 -0.63565 -0.61499 -0.59408 -0.56894 -0.56347 -0.54678 -0.53687 -0.51946 -0.49435 -0.48675 -0.47633 -0.45860 -0.45436 -0.45058 -0.44017 -0.43400 -0.41908 -0.41713 -0.41362 -0.40862 -0.39662 -0.39456 -0.38999 -0.38662 -0.37796 -0.36937 -0.36702 -0.35404 -0.34983 -0.34537 -0.32646 -0.32179 -0.31745 -0.29542 -0.27753 -0.26858 -0.25636 -0.25082 -0.24868 -0.23953 -0.23768 -0.22183 -0.21675 -0.21033 -0.20070 -0.07113 -0.05614 -0.04745 -0.00842 0.00763 0.03134 0.03720 0.05474 0.06641 0.08174 0.08815 0.08978 0.09266 0.10180 0.10736 0.11402 0.12114 0.12342 0.12679 0.12913 0.13305 0.14142 0.14422 0.15144 0.15785 0.16030 0.16903 0.17523 0.18008 0.18328 0.18563 0.19021 0.19501 0.21208 0.22353 0.22767 0.23381 0.23873 0.24019 0.24351 0.25374 0.25748 0.25921 0.26270 0.27357 0.28117 0.28813 0.29120 0.29720 0.30624 0.30857 0.31483 0.32457 0.33787 0.34224 0.35295 0.35475 0.36074 0.36215 0.37283 0.37561 0.37723 0.38810 0.39306 0.40230 0.40543 0.41073 0.41941 0.42558 0.43770 0.45191 0.45639 0.45862 0.47399 0.48365 0.49718 0.50155 0.50384 0.52155 0.53719 0.55313 0.55661 0.57635 0.58517 0.60251 0.61632 0.62359 0.63399 0.64798 0.66249 0.67770 0.69054 0.69637 0.70611 0.71557 0.73390 0.73981 0.77323 0.77658 0.78129 0.81772 0.82115 0.82695 0.84403 0.84958 0.86003 0.87307 0.89635 0.90231 0.91464 0.92721 0.93546 0.94076 0.95007 0.96106 0.99356 0.99725 1.00236 1.00386 1.04247 1.05172 1.05433 1.06452 1.07972 1.08826 1.10684 1.11727 1.13042 1.13307 1.14813 1.16405 1.17954 1.19304 1.20307 1.23196 1.26132 1.30531 1.33339 1.34410 1.38096 1.42076 1.45417 1.49311 1.56635 1.63117 1.66945 1.73481 1.76145 1.86140 22.31858 22.36219 22.42608 22.47469 22.48027 22.51685 22.55013 22.57242 22.60047 22.60948 22.65073 22.65539 22.73915 31.43768 31.48294 31.52540 31.55111 41.48660 41.50456 41.51623 41.54221 41.59980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.318811 -0.265764 -0.443904 -0.433274 -0.246828 -0.193743 -0.203410 -0.079047 -0.619125 -0.162694 -0.064729 -0.048718 -0.122391 -0.339370 0.197654 -0.179238 0.113601 -0.397681 0.297546 0.143851 -0.331680 -0.756389 0.242918 0.281392 0.251546 0.269123 0.191583 0.270456 0.287180 0.393428 0.249841 0.346734 0.250767 0.249976 0.247443 0.255832 0.327674 0.338249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N N N C C C C C C C C C C C C C -0.318811 -0.265764 -0.050476 -0.086539 -0.246828 -0.193743 -0.203410 -0.079047 0.046798 0.080224 0.216663 0.202829 0.146733 0.122669 0.197654 0.107943 0.113601 -0.147840 0.297546 0.143851 -0.080914 -0.003139 0.00000 -1.93776299e+00 1.51021742e-01 1.41580127e+00 2.56635417e+02 1.08347287e+01 1.72437439e+02 -1.18950938e+01 2.11206976e+01 1.29560373e+02 -16.0839 -5.7610 -4.2340 0.0005 0.0007 0.0008 4.5148 16.1624 29.6330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.1453 16.0148 29.5964 48.2869 52.6298 75.8000 88.5178 97.7222 130.0302 148.6099 159.4408 184.6608 207.7805 233.2877 249.3424 278.0091 288.4526 293.2542 307.8594 335.3314 381.4220 436.5729 450.9938 466.8816 487.4368 517.3253 525.8379 537.8006 547.4642 555.7943 564.1935 578.9694 609.8735 618.6963 622.4416 658.8712 676.2601 702.0799 733.3436 788.8338 796.7475 829.0961 850.8869 868.3464 875.8865 885.7350 924.1454 945.3430 957.7847 965.8340 973.9776 998.9314 1014.6780 1023.0399 1042.5657 1044.7665 1050.5231 1051.8529 1062.3015 1085.6949 1097.9115 1168.6421 1175.4145 1188.8535 1196.5191 1215.1353 1242.1189 1247.7635 1253.1318 1268.5950 1294.6590 1301.2529 1327.9425 1334.1709 1340.4979 1346.1265 1351.7197 1361.6093 1375.3341 1381.7026 1386.0073 1431.9358 1452.5946 1454.3280 1455.9078 1469.2301 1488.3964 1493.6694 1538.5692 1581.9744 1627.7303 1647.3293 2911.1437 2943.8481 2956.7651 2977.1934 3007.7579 3051.0528 3070.5667 3098.2102 3100.1994 3142.5328 3171.8449 3214.6386 3260.9918 3533.3223 3545.9007 3702.7455 1.0575 5.5145 6.1706 8.0195 5.9748 4.0580 5.5549 4.7571 3.5734 5.7097 4.7572 6.7587 5.6471 5.4750 5.4802 5.7520 4.8967 4.5338 4.6067 4.3948 3.9652 1.1570 3.0762 1.2664 3.8053 5.4599 4.1871 1.6263 2.3544 3.1422 4.2734 4.2370 3.7248 5.5975 4.3935 7.7741 4.8686 6.8803 1.3577 4.4456 5.4123 5.4885 4.3718 1.3590 4.0348 1.2487 1.4178 5.0636 2.6200 2.5865 4.6349 2.3254 3.5920 3.3590 2.3903 2.3847 2.8259 1.9182 3.1106 3.3863 2.3497 2.9631 1.2308 1.7772 2.3055 1.6021 1.6424 1.3936 1.6363 1.4198 1.3732 2.2983 1.2957 1.7752 1.6804 2.4826 1.9009 1.3311 1.3439 3.0816 1.2516 3.0851 1.0586 1.0534 4.4130 1.0835 1.6813 2.7219 6.9187 2.7020 1.8446 9.7644 1.0695 1.0715 1.0819 1.0841 1.0382 1.0859 1.0867 1.0939 1.0945 1.1022 1.0927 1.0944 1.1028 1.0652 1.0454 1.1043 0.0001 0.0008 0.0032 0.0110 0.0098 0.0137 0.0256 0.0268 0.0356 0.0743 0.0713 0.1358 0.1436 0.1756 0.2007 0.2619 0.2401 0.2297 0.2572 0.2912 0.3399 0.1299 0.3686 0.1626 0.5327 0.8609 0.6821 0.2771 0.4158 0.5719 0.8015 0.8368 0.8163 1.2624 1.0029 1.9884 1.3118 1.9982 0.4302 1.6299 2.0243 2.2229 1.8649 0.6037 1.8237 0.5772 0.7134 2.6662 1.4161 1.4216 2.5905 1.3671 2.1789 2.0713 1.5308 1.5337 1.8375 1.2504 2.0682 2.3518 1.6687 2.3843 1.0019 1.4799 1.9447 1.3937 1.4930 1.2784 1.5139 1.3463 1.3561 2.2929 1.3462 1.8617 1.7791 2.6505 2.0463 1.4540 1.4977 3.4663 1.4166 3.7270 1.3161 1.3127 5.5113 1.3781 2.1944 3.5779 9.6495 3.9841 2.8796 15.6120 5.3404 5.4710 5.5730 5.6613 5.5337 5.9559 6.0368 6.1867 6.1977 6.4134 6.4770 6.6633 6.9092 7.8349 7.7442 8.9201 0.8674 1.8203 0.2147 1.4158 0.8593 3.2550 3.7056 1.5309 5.5294 10.9100 3.8966 1.4871 3.2815 3.8579 2.0989 12.1215 5.1083 3.9464 5.8266 4.5708 4.3074 157.0991 50.5138 128.5622 14.3409 14.0743 3.6216 55.2606 12.4020 22.7447 0.7738 1.6992 18.1822 3.8973 25.6152 2.2565 4.1264 18.9525 102.3877 3.0342 3.7118 2.8425 62.7578 1.4842 17.5318 122.8143 3.9835 45.4693 15.3807 52.3920 172.5905 155.5079 10.0963 11.2108 7.3838 7.1908 18.3773 23.8643 29.5882 20.5746 26.2246 15.8823 20.2947 26.6130 283.3823 98.4153 71.4808 4.2211 3.7962 8.2484 14.3465 136.7049 5.5340 31.7709 4.4345 21.7859 37.9167 27.9998 54.4882 67.4735 47.9694 33.8295 24.8079 18.7272 18.1085 9.9066 251.0337 18.8393 38.9325 99.6716 554.9683 167.1730 1030.4741 35.2477 25.2983 76.1109 1.3812 4.6680 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