Gaussian 09 GINC-KIMIK2075 CBGUSER 000257337 EM64L-G09RevD.01 23-Feb-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 308.2284999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,10,16,15,22,9,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:40SO1O1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;;;s10;s10;s6s11;s6s12;s4s7s10;s1;s16;s16;s17;s18;s19s20;s5s8s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s18;s8;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11736.inp" -scrdir="/scratch/" chk=000257337.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257337 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 32 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 1 1 31.9720718 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 2 3 6 16 15 22 13 14 8 15 32 22 35 22 39 40 11 12 15 23 13 24 25 14 26 27 28 29 30 31 17 18 19 33 20 34 21 36 21 37 38 1.4568 1.4504 1.7332 1.7319 1.2145 1.2212 1.4884 1.4895 1.4101 1.4394 1.033 1.4589 1.0388 1.396 1.0067 1.0126 1.5385 1.5405 1.5259 1.1209 1.5394 1.1038 1.1183 1.5397 1.1084 1.1094 1.1111 1.1207 1.1171 1.1157 1.3975 1.3989 1.3992 1.0943 1.3973 1.0969 1.3985 1.0889 1.3999 1.0888 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 6 1 1 13 8 8 15 7 7 22 22 22 39 11 11 11 12 12 15 10 10 10 13 13 24 10 10 10 14 14 26 6 6 6 11 11 28 6 6 6 12 12 30 4 4 7 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 5 5 8 1 1 1 1 1 1 6 6 6 7 7 7 8 8 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 3 6 16 6 16 16 13 14 14 15 32 32 22 35 35 39 40 40 12 15 23 15 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 10 10 17 18 18 19 33 33 20 34 34 21 36 36 21 37 37 20 38 38 8 9 9 118.7336 109.3949 108.3042 106.3457 110.3788 102.45 115.2138 114.7403 111.8209 118.4484 111.0354 118.423 114.2098 109.9762 115.3761 122.1142 117.3854 115.3503 109.9168 111.7012 109.2101 109.3781 108.8592 107.7085 110.9424 111.9694 108.7876 110.365 109.3255 105.2583 111.6 109.2567 110.0622 110.5542 109.0823 106.1398 112.1965 109.7535 108.1186 110.6178 110.3678 105.5441 113.3023 107.6929 109.2173 109.5965 110.3352 106.4354 118.4031 126.134 115.2028 120.193 119.5437 120.2577 119.8639 120.4304 119.7057 119.9376 120.0198 120.0423 119.8819 119.9534 120.1647 119.8311 120.0456 120.123 120.2273 119.9057 119.8669 121.6881 122.6127 115.6123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 16 16 2 2 3 3 6 6 1 1 1 14 14 14 1 1 1 13 13 13 15 15 32 32 8 8 32 32 7 7 35 35 39 39 40 40 12 12 12 15 15 15 23 23 23 11 11 11 15 15 15 23 23 23 11 11 12 12 23 23 10 10 10 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 18 18 1 1 17 17 16 16 33 33 16 16 34 34 17 17 36 36 18 18 37 37 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 15 15 15 15 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 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 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 14 13 14 13 14 17 18 17 18 17 18 11 28 29 11 28 29 12 30 31 12 30 31 22 35 22 35 4 10 4 10 5 9 5 9 5 8 5 8 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 4 7 4 7 4 7 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 19 33 19 33 20 34 20 34 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -36.4885 95.528 -165.8625 -33.846 78.2641 -149.7194 178.6755 -2.1858 -49.7916 129.3471 63.1297 -117.7316 78.3202 -45.0892 -159.7404 -55.0579 -178.4673 66.8815 -80.376 158.2439 43.0487 53.2345 -68.1455 176.6592 76.3097 -55.2504 -65.7225 162.7174 20.4144 -165.0838 159.6519 -25.8462 14.0087 -169.297 142.8998 -40.4059 164.2735 -12.387 10.8378 -165.8227 -54.929 -178.7209 65.3677 66.6736 -57.1183 -173.0297 -174.291 61.9171 -53.9944 52.9292 -69.6391 174.1894 -70.0508 167.3809 51.2094 172.5055 49.9372 -66.2343 -132.8344 53.1555 -10.9211 175.0688 107.2436 -66.7665 56.6411 179.5643 -64.0065 -178.6544 -55.7312 60.698 -63.3355 59.5877 176.0169 -52.7058 67.5986 -175.5143 69.1163 -170.5793 -53.6922 -174.5335 -54.2292 62.658 179.4027 -0.5645 0.2702 -179.6971 -179.3631 0.4185 -0.2249 179.5567 -0.1574 179.9406 179.8101 -0.0919 0.0667 179.9084 -179.7149 0.1268 0.0001 -179.928 179.9019 -0.0262 0.0453 179.9734 -179.7963 0.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75206 LenC2= 12783 LenP2D= 39930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.03D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00433 0.00480 0.00598 0.00633 0.00764 0.00874 0.00952 0.01116 0.01400 0.01668 0.01792 0.01819 0.02076 0.02098 0.02099 0.02103 0.02105 0.02109 0.02112 0.02115 0.02122 0.02343 0.02516 0.03266 0.03619 0.04162 0.04506 0.04623 0.04753 0.04872 0.05406 0.05598 0.05642 0.05707 0.06063 0.07858 0.08041 0.08187 0.08214 0.09477 0.09723 0.09854 0.10277 0.11240 0.11958 0.12327 0.13240 0.14503 0.14972 0.15378 0.15740 0.15964 0.15971 0.15998 0.16000 0.16002 0.16014 0.16922 0.17178 0.18538 0.19006 0.19454 0.21950 0.21980 0.22081 0.22807 0.23560 0.24709 0.24810 0.25214 0.25560 0.26000 0.26890 0.26942 0.27634 0.28432 0.28688 0.29562 0.30336 0.31484 0.31635 0.31862 0.32050 0.32132 0.32482 0.32658 0.32788 0.32836 0.33367 0.33738 0.34038 0.34319 0.34758 0.34946 0.34960 0.36324 0.39249 0.41480 0.41538 0.41874 0.42467 0.44467 0.45375 0.45598 0.45766 0.45917 0.46378 0.46951 0.47619 0.55130 0.92558 0.94069 0.95798 RFO step: Lambda=-3.24635434D-08. 1 2 3 0.00125347 0.00000127 0.00000000 0.00000105 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.10705 3.08365 3.64519 3.57117 2.38728 2.38690 2.82560 2.81979 2.64438 2.65654 1.93142 2.69308 1.93377 2.61893 1.92301 1.92128 2.95296 2.92730 2.90501 2.09687 2.92284 2.08986 2.08796 2.92447 2.09171 2.08878 2.08810 2.09385 2.08982 2.08616 2.65405 2.65191 2.67140 2.06729 2.67441 2.06964 2.67623 2.06926 2.67278 2.06928 2.07023 2.09547 2.00524 1.85518 1.83052 1.90817 1.73479 1.92736 1.91961 1.98949 2.09753 2.01696 2.09892 2.04008 2.00045 2.09016 2.15826 2.04517 2.07972 1.91741 1.93209 1.88512 1.94917 1.90148 1.87679 1.94511 1.94373 1.89367 1.88697 1.90371 1.88957 1.96254 1.89673 1.92442 1.90889 1.88986 1.87963 2.00419 1.89412 1.84325 1.92719 1.92380 1.86462 2.01497 1.83003 1.87541 1.91264 1.92979 1.89562 2.10620 2.18993 1.98705 2.06607 2.05142 2.16490 2.05097 2.10731 2.12490 2.05221 2.09426 2.13657 2.09767 2.08819 2.09732 2.09630 2.08866 2.09822 2.10426 2.08913 2.08979 2.13417 2.16144 1.98665 -0.50916 1.70155 -2.84796 -0.63724 1.46258 -2.60990 -3.01581 0.08462 -0.73003 2.37040 1.18121 -2.00154 1.35503 -0.81077 -2.80486 -0.81616 -2.98196 1.30713 -1.38861 2.78825 0.77353 0.78672 -1.31960 2.94886 1.24805 -1.32831 -1.50206 2.20476 0.29072 -2.85621 3.02243 -0.12450 0.21932 -2.96696 2.76545 -0.42083 3.10372 0.00762 -0.02815 -3.12425 -0.94046 -3.04925 1.15588 1.22034 -0.88846 -2.96651 -3.01240 1.16199 -0.91606 0.91577 -1.20005 3.02671 -1.23503 2.93233 0.87591 2.97761 0.86179 -1.19464 -1.91498 1.23225 0.22747 -2.90849 2.31266 -0.82330 0.90559 3.05378 -1.17327 3.04729 -1.08771 0.96843 -1.18482 0.96338 3.01951 -0.85434 1.20649 -2.98769 1.25451 -2.96785 -0.87884 -2.98499 -0.92417 1.16484 3.10890 -0.02895 0.01135 -3.12650 -3.10861 0.01495 -0.01072 3.11284 -0.00371 3.13944 3.13411 -0.00594 0.00244 3.14056 -3.12066 0.01746 -0.00392 -3.14026 3.13611 -0.00023 0.00458 3.14092 -3.13352 0.00281 0.00005 0.00003 -0.00002 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 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 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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0.00004 0.00002 0.00009 0.00009 0.00007 0.00004 0.00004 0.00002 0.00021 0.00051 0.00016 0.00046 0.00022 0.00052 0.00009 0.00017 0.00021 0.00010 0.00018 0.00021 0.00018 0.00026 0.00029 0.00000 -0.00008 -0.00010 0.00002 -0.00006 -0.00008 0.00000 -0.00008 -0.00010 0.00007 0.00012 0.00006 0.00011 -0.00005 -0.00013 -0.00005 -0.00013 -0.00001 -0.00001 -0.00007 -0.00006 -0.00001 0.00001 0.00007 0.00009 -0.00005 0.00000 -0.00005 -0.00001 0.00006 0.00002 0.00004 0.00000 0.00020 0.00012 -0.00066 -0.00008 -0.00002 -0.00004 -0.00006 -0.00004 0.00013 0.00003 -0.00002 0.00019 0.00005 -0.00005 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00006 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00010 0.00011 0.00008 0.00012 0.00003 -0.00008 0.00001 0.00019 -0.00021 -0.00020 -0.00047 -0.00001 -0.00001 0.00000 -0.00002 0.00011 -0.00003 -0.00010 0.00003 0.00000 -0.00005 0.00002 -0.00003 -0.00002 0.00001 0.00007 -0.00006 0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00006 0.00011 0.00000 -0.00006 -0.00007 -0.00003 0.00003 0.00006 -0.00007 0.00003 -0.00002 -0.00011 -0.00003 0.00014 -0.00011 0.00006 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00008 0.00005 -0.00014 -0.00056 -0.00037 -0.00054 -0.00035 -0.00047 -0.00028 0.00153 0.00148 0.00147 0.00142 0.00151 0.00146 0.00019 0.00017 0.00017 -0.00006 -0.00008 -0.00008 -0.00013 -0.00005 -0.00006 0.00009 0.00018 0.00016 -0.00095 0.00065 -0.00132 0.00028 0.00019 -0.00009 0.00053 0.00026 -0.00064 -0.00068 -0.00223 -0.00227 -0.00204 -0.00200 -0.00070 -0.00067 -0.00011 -0.00006 -0.00014 -0.00017 -0.00013 -0.00021 -0.00012 -0.00007 -0.00015 0.00013 0.00007 0.00002 0.00007 0.00001 -0.00004 0.00011 0.00005 0.00000 -0.00096 -0.00067 -0.00097 -0.00068 -0.00099 -0.00070 0.00005 0.00010 -0.00003 0.00003 0.00008 -0.00004 0.00011 0.00016 0.00003 -0.00010 -0.00013 -0.00019 -0.00004 -0.00007 -0.00013 -0.00004 -0.00007 -0.00013 0.00002 0.00013 0.00007 0.00018 -0.00002 -0.00017 -0.00008 -0.00022 0.00000 0.00002 -0.00011 -0.00008 0.00002 0.00002 0.00016 0.00016 -0.00006 0.00000 -0.00008 -0.00003 0.00005 -0.00001 0.00005 -0.00001 3.10725 3.08377 3.64453 3.57109 2.38726 2.38685 2.82553 2.81975 2.64451 2.65657 1.93141 2.69327 1.93383 2.61888 1.92302 1.92129 2.95300 2.92727 2.90500 2.09687 2.92290 2.08985 2.08794 2.92448 2.09170 2.08879 2.08813 2.09384 2.08979 2.08616 2.65404 2.65189 2.67141 2.06729 2.67443 2.06964 2.67624 2.06925 2.67278 2.06927 2.07023 2.09546 2.00521 1.85521 1.83055 1.90806 1.73490 1.92744 1.91973 1.98952 2.09744 2.01697 2.09911 2.03988 2.00025 2.08969 2.15825 2.04516 2.07972 1.91739 1.93220 1.88509 1.94907 1.90151 1.87679 1.94506 1.94376 1.89364 1.88695 1.90373 1.88964 1.96248 1.89678 1.92444 1.90894 1.88980 1.87963 2.00415 1.89419 1.84337 1.92720 1.92374 1.86455 2.01494 1.83006 1.87547 1.91257 1.92982 1.89560 2.10609 2.18990 1.98718 2.06596 2.05148 2.16494 2.05095 2.10731 2.12492 2.05219 2.09429 2.13656 2.09766 2.08822 2.09731 2.09629 2.08868 2.09821 2.10428 2.08911 2.08978 2.13425 2.16149 1.98651 -0.50972 1.70117 -2.84849 -0.63760 1.46211 -2.61018 -3.01428 0.08611 -0.72856 2.37182 1.18272 -2.00008 1.35521 -0.81061 -2.80470 -0.81622 -2.98204 1.30705 -1.38875 2.78821 0.77347 0.78681 -1.31942 2.94903 1.24710 -1.32765 -1.50338 2.20505 0.29090 -2.85630 3.02296 -0.12424 0.21868 -2.96764 2.76322 -0.42310 3.10168 0.00562 -0.02885 -3.12492 -0.94057 -3.04932 1.15574 1.22016 -0.88858 -2.96672 -3.01252 1.16192 -0.91622 0.91590 -1.19998 3.02673 -1.23496 2.93234 0.87587 2.97771 0.86183 -1.19464 -1.91593 1.23159 0.22650 -2.90917 2.31167 -0.82400 0.90564 3.05388 -1.17329 3.04732 -1.08762 0.96839 -1.18471 0.96353 3.01954 -0.85444 1.20635 -2.98788 1.25447 -2.96792 -0.87897 -2.98503 -0.92424 1.16472 3.10892 -0.02882 0.01142 -3.12632 -3.10864 0.01478 -0.01080 3.11262 -0.00371 3.13946 3.13400 -0.00602 0.00245 3.14058 -3.12050 0.01763 -0.00398 -3.14027 3.13603 -0.00026 0.00463 3.14091 -3.13348 0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.006248 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121463e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 2 3 6 16 15 22 13 14 8 15 32 22 35 22 39 40 11 12 15 23 13 24 25 14 26 27 28 29 30 31 17 18 19 33 20 34 21 36 21 37 38 1.6442 1.6318 1.9289 1.8898 1.2633 1.2631 1.4952 1.4922 1.3993 1.4058 1.0221 1.4251 1.0233 1.3859 1.0176 1.0167 1.5626 1.5491 1.5373 1.1096 1.5467 1.1059 1.1049 1.5476 1.1069 1.1053 1.105 1.108 1.1059 1.1039 1.4045 1.4033 1.4136 1.094 1.4152 1.0952 1.4162 1.095 1.4144 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 6 1 1 13 8 8 15 7 7 22 22 22 39 11 11 11 12 12 15 10 10 10 13 13 24 10 10 10 14 14 26 6 6 6 11 11 28 6 6 6 12 12 30 4 4 7 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 5 5 8 1 1 1 1 1 1 6 6 6 7 7 7 8 8 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 3 6 16 6 16 16 13 14 14 15 32 32 22 35 35 39 40 40 12 15 23 15 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 10 10 17 18 18 19 33 33 20 34 34 21 36 36 21 37 37 20 38 38 8 9 9 120.0615 114.8918 106.2939 104.8813 109.33 99.3962 110.4294 109.9858 113.9895 120.1795 115.5633 120.2591 116.8883 114.6173 119.7572 123.6591 117.1796 119.159 109.8594 110.7007 108.0094 111.6791 108.9467 107.5321 111.4468 111.3677 108.4994 108.1154 109.0748 108.2646 112.445 108.6744 110.2613 109.3716 108.2809 107.6946 114.8319 108.5253 105.6106 110.4201 110.2254 106.8349 115.4492 104.8529 107.4531 109.5864 110.5686 108.6112 120.6762 125.4737 113.8493 118.377 117.5376 124.0398 117.512 120.74 121.7476 117.5828 119.9923 122.4164 120.1878 119.6444 120.1677 120.1092 119.6716 120.2189 120.565 119.6982 119.7361 122.2787 123.8415 113.8265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 3 3 16 16 2 2 3 3 6 6 1 1 1 14 14 14 1 1 1 13 13 13 15 15 32 32 8 8 32 32 7 7 35 35 39 39 40 40 12 12 12 15 15 15 23 23 23 11 11 11 15 15 15 23 23 23 11 11 12 12 23 23 10 10 10 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 18 18 1 1 17 17 16 16 33 33 16 16 34 34 17 17 36 36 18 18 37 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 15 15 15 15 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 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 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 14 13 14 13 14 17 18 17 18 17 18 11 28 29 11 28 29 12 30 31 12 30 31 22 35 22 35 4 10 4 10 5 9 5 9 5 8 5 8 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 4 7 4 7 4 7 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 19 33 19 33 20 34 20 34 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 -29.1729 97.4916 -163.1758 -36.5114 83.7995 -149.536 -172.7933 4.8485 -41.8279 135.814 67.6783 -114.6798 77.6374 -46.4539 -160.7068 -46.7627 -170.854 74.8931 -79.5617 159.755 44.3199 45.0758 -75.6074 168.9574 71.5082 -76.1064 -86.0619 126.3236 16.6569 -163.6489 173.1727 -7.1331 12.5661 -169.9943 158.4486 -24.1118 177.8301 0.4364 -1.6126 -179.0063 -53.8843 -174.7093 66.227 69.9201 -50.9049 -169.9685 -172.5978 66.5772 -52.4864 52.4697 -68.7581 173.4176 -70.7622 168.0101 50.1858 170.6044 49.3767 -68.4476 -109.72 70.603 13.033 -166.644 132.5057 -47.1714 51.8866 174.9689 -67.2232 174.5968 -62.3209 55.487 -67.8849 55.1974 173.0053 -48.9499 69.1266 -171.1819 71.8782 -170.0453 -50.3538 -171.0273 -52.9509 66.7406 178.127 -1.6587 0.6504 -179.1352 -178.1104 0.8566 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74091 1.22756 0.97512 1.00598 1.15159 0.40313 1.79885 1.80024 1.80015 0.20894 0.20815 0.20720 0.73228 0.75231 0.75531 0.46399 0.46959 0.22690 1.13250 0.85910 0.95169 1.02081 1.22553 1.18141 1.01305 0.46059 0.42473 0.30021 1.13253 0.85905 0.95648 1.02608 1.16207 1.18233 1.06709 0.41108 0.41933 0.33939 1.13242 0.85924 0.97019 0.83588 1.26562 1.06213 1.08986 0.40614 0.37395 0.21402 1.13242 0.85929 0.96805 0.83452 1.08328 1.23627 1.10131 0.25627 0.39619 0.38863 1.15946 0.83073 0.82778 0.79371 0.86288 1.12554 1.01872 0.11674 0.37632 0.22652 1.15931 0.83096 0.83510 0.76045 0.93389 1.12284 0.99219 0.14466 0.40182 0.16906 1.15937 0.83096 0.84380 0.73802 0.99202 0.91514 1.12453 0.27130 0.11700 0.34649 1.15911 0.83134 0.82509 0.72363 0.98858 0.99259 1.16859 0.20053 0.23509 0.49030 1.17427 0.81407 0.72001 0.61316 0.84856 0.89944 0.89456 0.06155 0.11404 0.06246 1.17425 0.81420 0.71898 0.65911 0.92608 0.86509 0.88151 0.20405 0.07347 0.13319 1.17426 0.81423 0.72112 0.64229 0.89977 0.88811 0.88466 0.15949 0.13494 0.10467 1.17431 0.81417 0.72580 0.66188 0.87798 0.90499 0.84914 0.17538 0.10984 0.14653 1.17431 0.81422 0.72703 0.65728 0.93592 0.82764 0.86699 0.21943 0.11066 0.12484 1.17458 0.81389 0.79538 0.27618 0.87826 0.74897 0.84737 0.08867 0.14508 0.02455 1.17423 0.81388 0.75143 0.50437 0.85842 0.86392 0.95348 0.20947 -0.08032 -0.02691 1.17438 0.81402 0.75810 0.52178 0.77047 0.90431 0.94143 0.17755 -0.00399 0.16181 1.17438 0.81402 0.75477 0.54718 0.76512 0.92449 0.92989 0.17999 0.05906 0.14460 1.17439 0.81413 0.75777 0.50941 0.77831 0.91037 0.93308 0.19789 0.05208 0.07857 1.17438 0.81413 0.75700 0.51107 0.78169 0.90211 0.93846 0.21746 -0.00814 0.11434 1.17442 0.81412 0.76035 0.52301 0.76600 0.93041 0.91375 0.21643 0.15007 -0.02694 1.17453 0.81439 0.80079 0.15314 0.84937 0.85738 0.77974 0.05770 0.11390 0.14792 0.50660 0.22806 0.51853 0.29442 0.50115 0.21371 0.51109 0.24612 0.50828 0.26319 0.51198 0.25513 0.50103 0.19796 0.50515 0.21850 0.50465 0.23275 0.48983 0.20050 0.51071 0.21797 0.50734 0.20219 0.48612 0.19836 0.51701 0.24035 0.51721 0.23987 0.51724 0.24276 0.49884 0.18972 0.49100 0.17245 -4.7055 -4.4968 1.4023 6.6580 -112.9712 -127.2165 -136.3776 -11.3539 5.9227 4.7147 12.5505 -1.6947 -10.8558 -11.3539 5.9227 4.7147 -277.5050 -85.2422 55.6786 14.6002 -133.1889 -2.5969 10.7824 -36.6433 11.4439 -19.8994 -6034.9083 -2527.4815 -838.3824 980.8390 316.8239 690.5834 135.1909 -144.8059 106.9205 -1492.7823 -1411.4802 -585.9486 84.8854 -18.8258 228.2165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,10,16,15,22,9,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:40SO1O1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;;;s10;s10;s6s11;s6s12;s4s7s10;s1;s16;s16;s17;s18;s19s20;s5s8s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s18;s8;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644182 0.000000 1.631795 2.837964 0.000000 5.583071 6.154670 6.079131 0.000000 6.490656 6.716390 7.664187 3.513886 0.000000 1.928949 3.015630 2.828488 3.833304 4.862259 0.000000 6.309725 6.309537 7.196380 2.320391 2.750078 4.826390 0.000000 7.358102 7.488945 8.260642 2.776448 2.355619 5.707644 1.399346 0.000000 8.517065 8.875881 9.487809 4.167130 2.337892 6.722762 3.624121 2.355274 0.000000 4.142166 4.149159 4.888397 2.492610 4.112328 3.010145 2.467176 3.763175 5.657547 0.000000 3.477507 3.257449 4.679428 3.489702 3.765688 2.563298 3.099460 4.249721 5.794932 1.562641 0.000000 3.500492 3.882727 3.764551 2.885389 5.271611 2.570234 3.807615 4.982677 6.716397 1.549062 2.546778 0.000000 2.823136 3.227418 4.113079 3.607732 3.671758 1.495241 3.916594 4.763543 5.771192 2.569354 1.546703 2.961168 0.000000 2.813351 3.813055 3.011134 3.078500 5.212079 1.492167 4.517715 5.451595 6.719024 2.573922 2.962713 1.547561 2.505302 0.000000 5.262516 5.506324 5.974473 1.263294 3.205268 3.704369 1.405778 2.431506 4.300438 1.537263 2.550158 2.553844 3.139452 3.173672 0.000000 1.889780 2.831626 2.876717 6.713424 6.909788 2.912452 7.424615 8.276139 9.002400 5.598952 4.623198 5.168663 3.534029 4.183096 6.489373 0.000000 2.840181 4.122950 3.264397 7.036307 7.373132 3.407615 8.083657 8.799963 9.282500 6.370199 5.566532 5.783799 4.267484 4.518674 7.055940 1.404461 0.000000 2.827152 3.020721 4.018188 7.565605 7.219413 3.910256 7.908737 8.755929 9.441447 6.223644 4.993030 6.056605 4.077326 5.280813 7.166902 1.403330 2.479589 0.000000 4.152036 5.233829 4.617299 8.175994 8.097485 4.674312 9.149683 9.757947 9.986613 7.610677 6.679098 7.137826 5.320372 5.856141 8.212218 2.409391 1.413645 2.844499 0.000000 4.145067 4.427544 5.174669 8.633719 7.960740 5.051260 8.998763 9.720441 10.134926 7.491457 6.215420 7.360613 5.172432 6.459274 8.308855 2.410692 2.846272 1.415239 2.458299 0.000000 4.663847 5.353666 5.415065 8.902244 8.366314 5.360576 9.562078 10.180064 10.387536 8.099855 6.954820 7.824354 5.702510 6.697787 8.772992 2.774619 2.453036 2.451864 1.416202 1.414373 0.000000 7.314692 7.566752 8.341161 3.257606 1.263091 5.591868 2.406847 1.425115 1.385878 4.358077 4.435045 5.519274 4.549015 5.629709 3.110965 7.917808 8.336645 8.333270 9.135224 9.133933 9.503678 0.000000 4.830180 4.518457 5.524812 3.230038 4.736333 3.995236 2.622262 4.016063 6.157190 1.109618 2.178364 2.178769 3.507992 3.515714 2.149913 6.388651 7.272881 6.901218 8.524359 8.214252 8.936813 4.855695 0.000000 4.424138 4.046325 5.731792 3.810212 3.165851 3.482676 2.770133 3.785971 5.261248 2.219045 1.105904 3.518614 2.163103 3.962954 2.748759 5.327572 6.288263 5.490111 7.270145 6.600067 7.403014 3.888974 2.576825 0.000000 3.121441 2.438564 4.351849 4.446106 4.794491 2.880076 4.012281 5.243388 6.864191 2.181356 1.104903 2.817932 2.174875 3.354744 3.488302 4.395346 5.524176 4.625128 6.652817 5.936104 6.824004 5.493294 2.440419 1.791576 0.000000 3.191225 3.288549 3.341068 3.971373 6.105269 2.926303 4.597091 5.872238 7.691771 2.173200 2.840568 1.106884 3.401740 2.180940 3.489762 5.029319 5.793603 5.837171 7.172604 7.209383 7.782563 6.438551 2.427461 3.860890 2.663146 0.000000 4.459604 4.912588 4.432764 2.781811 5.759809 3.484150 3.991642 5.073843 6.867282 2.192547 3.511134 1.105337 3.944596 2.165606 2.732687 6.129442 6.614531 7.096686 7.981111 8.383491 8.766754 5.780150 2.575067 4.371073 3.843522 1.786253 0.000000 2.846784 3.061829 4.362855 4.657521 4.048093 2.122877 4.730355 5.500139 6.292442 3.529355 2.192226 3.949669 1.104976 3.434198 4.143790 3.038512 3.908628 3.264039 4.774449 4.269588 4.922259 5.109334 4.342025 2.519228 2.487509 4.205950 4.982581 0.000000 3.759295 4.327757 4.905300 3.097097 2.820416 2.086889 3.557309 4.119879 4.816048 2.877691 2.192018 3.404784 1.108018 2.828315 2.862503 4.245022 4.716483 4.829028 5.654113 5.749442 6.107933 3.694303 3.890945 2.473206 3.094283 4.104693 4.200819 1.777033 0.000000 3.740826 4.808435 3.939082 2.417930 4.768431 2.072568 4.269655 4.966505 6.002831 2.893268 3.422215 2.182970 2.822101 1.105883 2.916700 4.824288 4.944187 5.941404 6.180148 6.998639 7.096889 5.057440 3.911211 4.247173 4.077471 3.089062 2.449416 3.807368 2.696935 0.000000 2.797613 4.003104 2.378554 3.982487 6.285179 2.105560 5.562527 6.496084 7.730424 3.525275 3.927675 2.194102 3.421982 1.103948 4.191901 4.180871 4.345597 5.417442 5.723969 6.569653 6.694352 6.690598 4.339372 4.977561 4.118490 2.466410 2.553661 4.204042 3.815407 1.794693 0.000000 6.344568 6.084660 7.359934 3.231955 3.022442 5.080228 1.022066 2.058421 4.176088 2.599346 2.918510 4.107734 4.004646 4.946767 2.113969 7.455880 8.264812 7.778208 9.308043 8.884495 9.584606 2.911934 2.476382 2.343547 3.670806 4.701540 4.442351 4.666705 3.838460 4.892909 5.994556 0.000000 2.951791 4.480793 2.932298 6.635017 7.423949 3.232967 7.962873 8.660396 9.167436 6.217420 5.668865 5.435404 4.370586 4.046400 6.817382 2.177137 1.093961 3.461332 2.196038 3.939944 3.455271 8.266722 7.160899 6.487435 5.723121 5.523435 6.131253 4.282575 4.722594 4.381207 3.701089 8.262030 0.000000 2.916664 2.488875 4.253906 7.584811 7.159501 4.105277 7.647892 8.583142 9.452819 5.945758 4.635475 5.924359 4.038580 5.420377 7.014415 2.169192 3.457194 1.095207 3.938963 2.205487 3.459474 8.264753 6.477396 5.060141 4.087314 5.591495 7.003566 3.201322 4.919346 6.177170 5.650525 7.386942 4.342848 0.000000 8.023480 8.233379 8.781619 2.910712 3.239387 6.327391 2.048979 1.023308 2.560239 4.301130 5.040765 5.355526 5.545948 5.866181 2.865645 9.021067 9.471918 9.594589 10.465979 10.578010 10.977344 2.127376 4.490412 4.693636 6.019428 6.287717 5.235946 6.364131 4.883052 5.284439 6.843074 2.805244 9.235724 9.455626 0.000000 5.014439 6.226186 5.259455 8.657724 8.668091 5.360811 9.811876 10.333169 10.403107 8.348608 7.520501 7.799344 6.096498 6.414198 8.833596 3.407215 2.174558 3.939488 1.095003 3.449382 2.182489 9.656630 9.311138 8.122239 7.578012 7.906721 8.557696 5.640904 6.298425 6.610440 6.201399 10.054976 2.530967 5.033924 10.986099 0.000000 5.003195 4.995859 6.108144 9.411918 8.441940 5.935254 9.561839 10.271020 10.655285 8.155132 6.780063 8.157142 5.866929 7.368050 8.992286 3.408236 3.941266 2.176293 3.450024 1.095013 2.181399 9.655472 8.803269 7.036765 6.437630 7.964748 9.213137 4.872243 6.450015 7.924423 7.540294 9.352166 5.034930 2.544603 11.175060 4.353179 0.000000 5.759301 6.407451 6.470882 9.847715 9.111191 6.400715 10.488281 11.033612 11.078573 9.130811 7.954065 8.892762 6.683128 7.739457 9.744807 3.870136 3.442684 3.442333 2.177863 2.176626 1.095518 10.269394 9.976181 8.335217 7.846427 8.873250 9.828675 5.864144 7.011220 8.080588 7.735783 10.508281 4.360884 4.367965 11.839770 2.509236 2.508888 0.000000 9.261539 9.620014 10.144261 4.471732 3.260977 7.443834 3.948215 2.566555 1.017613 6.135008 6.474594 7.162730 6.564990 7.273128 4.687656 9.857543 10.125462 10.349708 10.877352 11.086296 11.330740 2.125911 6.537654 5.970554 7.537302 8.158580 7.170786 7.168123 5.636750 6.515125 8.255966 4.553644 9.945425 10.346488 2.375467 11.271928 11.627947 12.039044 0.000000 8.759783 9.181709 9.782269 4.838831 2.557939 6.977091 4.448064 3.280355 1.016699 6.297343 6.246311 7.310124 6.017181 7.134708 5.020580 9.034563 9.231425 9.421540 9.803915 9.983174 10.160637 2.059505 6.886083 5.696774 7.309903 8.280082 7.541240 6.405602 5.003090 6.397058 8.125930 4.941994 9.163064 9.502977 3.565663 10.166369 10.472186 10.770418 1.754254 0.000000 0.4578690 0.1308059 0.1148767 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75206 LenC2= 12570 LenP2D= 38889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.06D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 256 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1421.82102214589 -1421.60701480567 0.214007340218 -1422.32592733594 -0.718912530264 -1422.40713483075 -0.081207494816 -1422.53853315478 -0.131398324022 -1422.54885579684 -0.010322642059 -1422.55031894087 -0.001463144035 -1422.55057285255 -0.000253911679 -1422.55058509096 -0.000012238414 -1422.55058809333 -0.000003002369 -1422.55056645296 0.000021640374 -1422.55056970446 -0.000003251506 -1422.55056860647 0.000001097991 -1422.55056990543 -0.000001298956 -1422.55056991676 -0.000000011329 -1422.55056991802 -0.000000001261 -1422.55056991818 -0.000000000161 -1422.55056991816 0.000000000020 -1422.55056991814 0.000000000020 -1422.55056992 19 1.418522381308e+03 -7.496512519721e+03 2.576990875544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85127987e+00 -1.76918659e+00 5.51704298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 1 1 -0.069749708 -0.089186113 -0.014932517 0.010071710 0.077329041 0.162189024 0.085083166 0.079322672 -0.140187479 -0.015729403 0.005977503 -0.069061777 0.051161775 -0.024654131 0.017413798 -0.044031560 -0.006549074 -0.016248374 0.017013891 -0.005385488 0.009800994 -0.009765928 -0.004390131 -0.020213720 0.001345996 0.007212695 0.007529166 -0.000768283 0.009462865 0.003171354 0.009698093 0.003853612 0.014043280 0.002362057 0.010499409 -0.002863346 -0.003954932 -0.012760893 0.001105355 0.001927150 0.000409259 -0.016462742 -0.004012335 -0.005954707 0.067770718 0.016584910 -0.055263218 0.008451124 -0.003344147 0.003795977 -0.015487216 -0.001678942 0.011747822 0.014112565 -0.000232397 -0.002356825 -0.007063084 0.003155998 -0.003971300 0.005065160 0.004197743 -0.010671077 0.003355513 -0.047125142 0.022265952 -0.014958682 -0.000184644 -0.006246396 -0.003624884 -0.001635769 -0.002752450 0.000836871 -0.006276190 -0.003479288 -0.004943415 0.000243856 -0.002652157 0.000382575 0.000011182 -0.003144904 0.000769058 0.000349945 0.002999717 -0.001798793 0.008028396 0.003874049 0.002180602 0.006036419 0.000459466 0.005562448 -0.003569130 -0.002423146 0.006717304 -0.002651806 0.007768185 -0.005482059 -0.000981792 0.001491073 0.000036376 -0.000848576 0.000966375 -0.001767187 0.000909694 -0.005187913 0.007663276 -0.000093086 -0.002015523 -0.003353373 0.001080723 -0.000807401 0.003766163 0.001038108 -0.003216903 0.000426326 -0.009730466 0.008528451 -0.001922930 0.006063423 -0.004895084 -0.001977473 0.162189024 0.029462994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1422.63241437935 -1422.63246232282 -0.000047943467 -1422.63246029442 0.000002028396 -1422.63246263443 -0.000002340010 -1422.63246267151 -0.000000037080 -1422.63246271574 -0.000000044226 -1422.63246272038 -0.000000004648 -1422.63246272100 -0.000000000619 -1422.63246272095 0.000000000057 -1422.63246272099 -0.000000000044 -1422.63246272 10 1.416735517458e+03 -7.359541304451e+03 2.510200040015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V -88.279592 -18.754137 -18.752878 -18.749990 -18.743447 -14.067026 -14.066188 -14.034761 -14.030898 -10.043431 -10.012648 -9.954716 -9.931363 -9.930096 -9.928726 -9.927252 -9.927084 -9.926801 -9.925286 -9.918369 -9.901920 -9.897840 -7.870996 -5.890957 -5.889252 -5.887877 -0.989964 -0.959362 -0.956845 -0.911928 -0.864238 -0.847947 -0.839089 -0.801068 -0.772665 -0.727715 -0.709248 -0.697659 -0.688514 -0.637261 -0.610629 -0.576654 -0.573100 -0.568067 -0.558299 -0.544003 -0.528914 -0.518414 -0.508579 -0.484509 -0.469396 -0.454295 -0.443084 -0.429423 -0.426897 -0.411419 -0.407794 -0.404546 -0.396949 -0.396184 -0.385841 -0.378325 -0.371881 -0.369437 -0.360956 -0.350200 -0.345699 -0.340238 -0.335425 -0.324634 -0.319843 -0.312876 -0.306176 -0.288453 -0.253386 -0.251725 -0.248692 -0.244442 -0.241542 -0.240031 -0.234072 -0.230183 -0.227582 -0.225771 -0.215799 -0.193119 -0.085020 -0.070975 -0.056750 -0.043623 -0.011998 -0.010983 0.004609 0.020677 0.022037 0.046178 0.078358 0.083322 0.086857 0.094510 0.098267 0.101149 0.106835 0.116759 0.119832 0.123798 0.130240 0.135800 0.146762 0.149984 0.154802 0.156054 0.160993 0.167842 0.168509 0.175224 0.180584 0.198922 0.202819 0.206468 0.215881 0.220872 0.226439 0.236293 0.243469 0.245719 0.257785 0.260141 0.265263 0.275849 0.293082 0.293959 0.300256 0.310867 0.316180 0.321708 0.326650 0.330197 0.334641 0.340909 0.345967 0.348857 0.356467 0.359894 0.368732 0.373206 0.384551 0.385546 0.386334 0.393054 0.397835 0.406108 0.413229 0.422532 0.424490 0.434099 0.444400 0.449729 0.461966 0.462585 0.473715 0.478709 0.481660 0.487025 0.489183 0.503223 0.517352 0.528532 0.534780 0.558936 0.572034 0.577851 0.584470 0.599646 0.605208 0.612433 0.613783 0.624071 0.639699 0.645547 0.678920 0.692778 0.698612 0.710962 0.725865 0.744962 0.764489 0.775535 0.783934 0.786658 0.793101 0.800556 0.827380 0.834932 0.839020 0.847087 0.863012 0.870833 0.879630 0.896336 0.903291 0.911119 0.917107 0.935024 0.939394 0.956402 0.969010 0.985486 0.997621 1.015838 1.027787 1.043430 1.057741 1.069388 1.076907 1.105586 1.120233 1.136064 1.155065 1.164279 1.186166 1.189102 1.221239 1.231003 1.253637 1.271113 1.293827 1.319929 1.354001 1.391352 1.421155 1.425080 1.455814 1.466894 1.496980 1.614911 1.670350 1.748710 5.101766 5.172225 5.200099 7.428344 22.268205 22.344132 22.420416 22.513474 22.523549 22.537788 22.598171 22.618299 22.623687 22.655136 22.670506 22.681212 22.754350 31.399120 31.434245 31.470737 31.487424 41.447617 41.463311 41.534366 41.567757 191.671638 121.098011 29.119004 29.119034 29.117041 29.117935 22.046605 22.047772 22.046484 22.048364 15.960907 15.956968 15.953576 15.954834 15.954755 15.957465 15.956304 15.955787 15.956352 15.957339 15.957240 15.956982 15.957235 18.406767 17.468903 17.474563 17.476674 2.173770 2.536719 2.552743 2.461636 2.843959 2.113140 1.819697 1.534813 1.958658 1.675335 1.765937 1.627485 1.454944 2.246200 1.850910 1.699920 1.475801 1.497459 1.616543 1.695556 1.505000 1.468994 1.445482 1.326870 1.607051 1.453683 1.302700 1.766505 1.485257 1.247219 1.353630 1.520586 1.409618 1.207967 1.595255 2.053480 1.816615 2.172999 1.856684 1.504374 1.151623 1.302743 1.492326 1.375300 1.409635 1.467723 1.217637 1.409401 1.674936 1.516791 1.592093 1.689260 1.968950 2.159044 2.078117 2.260445 2.300147 2.339747 2.239178 1.998566 2.969239 1.920573 1.410890 2.164426 2.317696 2.705449 2.748317 1.901825 2.498444 1.430788 1.426848 1.748874 1.613868 1.416836 1.305348 1.302993 1.376131 1.650338 1.160434 1.549615 1.227127 1.363660 1.413304 1.568752 1.590789 1.593111 1.592243 1.392295 1.758533 1.453561 1.645548 1.448215 1.306114 1.073054 1.336627 1.497600 1.462245 1.620605 1.528327 1.383037 1.386928 1.326874 1.421879 1.348030 1.631256 1.487581 1.666426 1.983748 1.718314 1.480581 1.558428 1.727783 1.620775 1.670270 1.950796 1.750850 1.812866 1.810018 1.644401 2.038777 2.395890 1.979179 2.008506 2.137191 1.802956 2.079056 1.869016 2.290747 2.500812 2.325346 2.160237 2.279913 2.147545 2.101298 2.043272 2.403329 2.401713 2.149124 2.813111 2.382885 2.400286 2.103594 2.033168 2.331311 2.149442 2.415876 2.096513 2.993555 2.482944 2.198290 2.266726 2.265404 2.052068 2.016680 2.364656 2.451856 2.653446 2.549247 2.566855 2.489974 2.644009 2.590133 2.712461 2.740664 2.650368 2.766008 2.776373 2.756779 2.752245 2.712118 2.581614 2.699556 2.676906 2.819574 2.928506 2.934817 2.899824 2.858334 2.882265 3.025939 2.929202 2.937388 3.150802 2.963934 2.915651 3.013420 2.939034 2.840257 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-0.00035 -0.00866 -0.00384 -0.00040 -0.04073 -0.01173 -0.01440 -0.00703 -0.00168 0.00042 -0.01795 0.00320 0.00068 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22729 0.97881 1.00417 1.14337 0.61495 1.79736 1.79686 1.79557 0.21014 0.20943 0.20828 0.69184 0.69429 0.69198 0.51816 0.49142 0.28339 1.13285 0.85893 0.97676 1.01488 1.21049 1.19025 0.86130 0.49937 0.48606 0.31586 1.13287 0.85890 0.97921 1.01974 1.12303 1.14394 0.99285 0.44878 0.45695 0.38223 1.13251 0.85917 0.97311 0.85696 1.29676 1.03948 1.04401 0.44103 0.37158 0.22691 1.13251 0.85922 0.97164 0.85126 1.07502 1.23114 1.07938 0.29990 0.40318 0.38467 1.15992 0.83027 0.87067 0.82689 0.82829 1.06524 0.96067 0.18365 0.30987 0.19631 1.15918 0.83114 0.82544 0.73143 0.93247 1.15314 1.00034 0.12897 0.42073 0.17044 1.15919 0.83120 0.82913 0.70041 0.97331 0.92720 1.18307 0.23772 0.12084 0.38515 1.15907 0.83141 0.82047 0.71778 1.00363 0.98681 1.16662 0.23189 0.22862 0.48329 1.17430 0.81408 0.71899 0.63101 0.84993 0.89424 0.88765 0.07268 0.10364 0.07078 1.17427 0.81420 0.72104 0.64863 0.92406 0.86088 0.87954 0.18182 0.07149 0.14649 1.17427 0.81423 0.72184 0.64672 0.89181 0.88687 0.88863 0.14092 0.14112 0.11665 1.17431 0.81417 0.73062 0.65301 0.87291 0.90540 0.85708 0.17093 0.12195 0.15351 1.17430 0.81420 0.73040 0.65633 0.94810 0.82546 0.86823 0.22728 0.11677 0.12806 1.17462 0.81395 0.79490 0.27014 0.87581 0.73050 0.84664 0.07962 0.15283 0.01684 1.17447 0.81390 0.75342 0.55742 0.82711 0.78754 0.95002 0.21858 -0.02595 -0.06699 1.17440 0.81406 0.75833 0.53313 0.77171 0.89354 0.94381 0.17815 0.02650 0.13961 1.17440 0.81406 0.75569 0.55108 0.76960 0.90440 0.93792 0.19097 0.05094 0.13729 1.17443 0.81416 0.75830 0.52038 0.77544 0.89003 0.93550 0.20723 0.04866 0.08227 1.17442 0.81416 0.75761 0.52201 0.77566 0.88606 0.93939 0.20839 0.02500 0.10254 1.17444 0.81417 0.75939 0.52717 0.77057 0.91587 0.90948 0.22460 0.15675 -0.03354 1.17455 0.81448 0.80004 0.12710 0.84358 0.84631 0.78475 0.05059 0.11694 0.14278 0.51337 0.23966 0.51279 0.27649 0.50722 0.22159 0.51154 0.24994 0.51048 0.26961 0.51347 0.24528 0.50536 0.20469 0.50383 0.19750 0.50785 0.21724 0.49280 0.18306 0.50860 0.21421 0.50545 0.19828 0.49314 0.19234 0.51415 0.24668 0.51425 0.24624 0.51471 0.24983 0.49256 0.19520 0.48639 0.16678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S 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 H H 0.901584 -0.546741 -0.538483 -0.241527 -0.287928 -0.231780 -0.353307 -0.347224 -0.629594 -0.217294 -0.422436 -0.423040 -0.453904 -0.489120 0.244131 0.010478 -0.233243 -0.286338 -0.206393 -0.205240 -0.218888 0.298871 0.246972 0.210724 0.271192 0.238516 0.219906 0.241245 0.289947 0.298677 0.274911 0.324139 0.277185 0.296269 0.314520 0.239167 0.239517 0.235461 0.312232 0.346836 0.00000 -2.54292628e+00 -1.16013070e+00 3.09805332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4635 -2.9488 0.7874 7.1478 -103.8492 -125.2892 -137.6547 -22.9802 4.1009 4.7013 18.4152 -3.0249 -15.3903 -22.9802 4.1009 4.7013 -372.4348 -71.4792 43.4940 -0.4004 -105.8947 -26.6908 7.8511 -32.2832 11.5753 -23.7568 -6516.6774 -2492.8631 -882.7323 812.0665 389.9086 720.7608 141.5191 -118.3898 133.0704 -1575.3632 -1565.2870 -569.0799 128.8002 -13.5392 221.0997 0 -1422.6324627 5.538E-9 1.428E-5 13.691239,-2.2489138,-11.4423251,-17.085236,3.0489201,3.4953215 C01 [X(C13H18N4O4S1)] -2.5429263 -1.1601307 0.3098053 @ -0.000042086 -0.000028500 -0.000030919 0.000006302 0.000026375 0.000035946 0.000013769 0.000009390 -0.000035455 -0.000003292 0.000015315 0.000054808 -0.000012613 0.000000056 0.000009331 -0.000002465 -0.000002058 0.000006808 -0.000005084 0.000010382 0.000030393 -0.000022188 -0.000001146 0.000000060 0.000005854 0.000020531 0.000009405 -0.000004418 0.000000781 -0.000007449 0.000010941 0.000009259 0.000015432 -0.000006555 -0.000000364 0.000000416 0.000014286 0.000007135 -0.000012636 0.000002181 -0.000004986 0.000007781 0.000027205 -0.000021325 -0.000074276 0.000012591 -0.000023445 0.000000521 -0.000000088 0.000016791 -0.000005288 -0.000017839 0.000011312 -0.000004357 0.000001171 -0.000006892 -0.000003061 0.000006942 -0.000000947 0.000004205 -0.000001428 0.000003871 -0.000001152 0.000021343 -0.000016923 0.000001090 0.000002851 0.000000373 -0.000002880 0.000006871 -0.000000800 0.000006483 0.000000000 0.000001515 -0.000010785 -0.000001119 0.000000805 -0.000007684 -0.000001344 -0.000003124 -0.000006988 -0.000000282 -0.000004832 0.000003641 -0.000001135 0.000000281 0.000004880 -0.000001311 -0.000002744 -0.000000221 -0.000005841 -0.000004475 -0.000009742 -0.000004132 0.000006055 -0.000000916 -0.000000522 -0.000002690 -0.000003604 0.000007904 0.000003414 -0.000002166 -0.000001008 -0.000007216 -0.000002549 -0.000002055 -0.000004639 0.000000762 0.000003656 0.000003285 -0.000000942 0.000001054 -0.000000914 0.000000863 -0.000012025 -0.000002987 0.000021466 0.000003909 -0.000005920 0.000008779 308.2284999999998 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,10,16,15,22,9,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:40SO1O1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;;;s10;s10;s6s11;s6s12;s4s7s10;s1;s16;s16;s17;s18;s19s20;s5s8s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s18;s8;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257337 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H18N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2284999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,10,16,15,22,9,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:40SO1O1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;;;s10;s10;s6s11;s6s12;s4s7s10;s1;s16;s16;s17;s18;s19s20;s5s8s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s18;s8;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26930.inp" -scrdir="/scratch/" chk=000257337-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 000257337 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 32 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 1 1 31.9720718 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000624 0.000101 0.063212 0.027181 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.223516e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.9732800658 264 612 264 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,10,16,15,22,9,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:40SO1O1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;;;s10;s10;s6s11;s6s12;s4s7s10;s1;s16;s16;s17;s18;s19s20;s5s8s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s18;s8;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644181 0.000000 1.631795 2.837964 0.000000 5.583071 6.154670 6.079131 0.000000 6.490656 6.716390 7.664187 3.513886 0.000000 1.928949 3.015630 2.828487 3.833305 4.862259 0.000000 6.309725 6.309538 7.196380 2.320391 2.750078 4.826390 0.000000 7.358102 7.488944 8.260642 2.776448 2.355619 5.707644 1.399346 0.000000 8.517065 8.875880 9.487809 4.167129 2.337891 6.722762 3.624120 2.355274 0.000000 4.142165 4.149159 4.888397 2.492610 4.112328 3.010145 2.467176 3.763174 5.657546 0.000000 3.477507 3.257449 4.679428 3.489703 3.765688 2.563299 3.099460 4.249721 5.794931 1.562641 0.000000 3.500491 3.882726 3.764551 2.885389 5.271611 2.570233 3.807616 4.982676 6.716396 1.549062 2.546778 0.000000 2.823136 3.227418 4.113079 3.607733 3.671758 1.495241 3.916594 4.763542 5.771192 2.569354 1.546703 2.961168 0.000000 2.813351 3.813056 3.011134 3.078500 5.212079 1.492167 4.517715 5.451595 6.719024 2.573922 2.962713 1.547561 2.505303 0.000000 5.262516 5.506325 5.974473 1.263293 3.205268 3.704369 1.405778 2.431505 4.300437 1.537264 2.550159 2.553845 3.139452 3.173672 0.000000 1.889781 2.831626 2.876717 6.713425 6.909788 2.912453 7.424616 8.276139 9.002400 5.598953 4.623198 5.168663 3.534030 4.183096 6.489374 0.000000 2.840182 4.122950 3.264397 7.036308 7.373132 3.407616 8.083658 8.799963 9.282500 6.370200 5.566532 5.783799 4.267484 4.518674 7.055941 1.404461 0.000000 2.827152 3.020720 4.018187 7.565605 7.219413 3.910256 7.908737 8.755928 9.441446 6.223644 4.993029 6.056605 4.077326 5.280813 7.166903 1.403330 2.479590 0.000000 4.152036 5.233829 4.617299 8.175994 8.097485 4.674312 9.149683 9.757946 9.986613 7.610677 6.679098 7.137826 5.320372 5.856141 8.212218 2.409390 1.413645 2.844499 0.000000 4.145068 4.427544 5.174669 8.633720 7.960740 5.051260 8.998764 9.720440 10.134925 7.491458 6.215420 7.360613 5.172432 6.459274 8.308856 2.410692 2.846272 1.415240 2.458299 0.000000 4.663848 5.353667 5.415065 8.902245 8.366315 5.360576 9.562079 10.180064 10.387536 8.099856 6.954820 7.824354 5.702511 6.697788 8.772993 2.774619 2.453036 2.451864 1.416202 1.414373 0.000000 7.314692 7.566752 8.341161 3.257607 1.263090 5.591868 2.406847 1.425116 1.385877 4.358077 4.435045 5.519274 4.549015 5.629709 3.110965 7.917809 8.336646 8.333270 9.135224 9.133933 9.503679 0.000000 4.830179 4.518456 5.524812 3.230038 4.736333 3.995235 2.622262 4.016063 6.157189 1.109617 2.178364 2.178769 3.507991 3.515714 2.149913 6.388651 7.272881 6.901218 8.524359 8.214252 8.936813 4.855695 0.000000 4.424138 4.046325 5.731792 3.810212 3.165850 3.482676 2.770133 3.785971 5.261247 2.219045 1.105903 3.518614 2.163102 3.962954 2.748760 5.327573 6.288263 5.490111 7.270145 6.600067 7.403014 3.888974 2.576825 0.000000 3.121440 2.438564 4.351849 4.446106 4.794491 2.880076 4.012282 5.243388 6.864190 2.181357 1.104903 2.817932 2.174875 3.354745 3.488303 4.395346 5.524177 4.625128 6.652817 5.936104 6.824004 5.493294 2.440419 1.791576 0.000000 3.191225 3.288549 3.341068 3.971373 6.105269 2.926303 4.597092 5.872238 7.691771 2.173201 2.840568 1.106884 3.401740 2.180941 3.489762 5.029320 5.793604 5.837171 7.172604 7.209383 7.782564 6.438552 2.427461 3.860891 2.663147 0.000000 4.459603 4.912588 4.432764 2.781811 5.759809 3.484150 3.991642 5.073842 6.867281 2.192547 3.511134 1.105337 3.944596 2.165606 2.732687 6.129443 6.614531 7.096686 7.981111 8.383491 8.766755 5.780150 2.575066 4.371073 3.843523 1.786253 0.000000 2.846784 3.061828 4.362855 4.657521 4.048094 2.122877 4.730356 5.500140 6.292442 3.529356 2.192226 3.949669 1.104977 3.434198 4.143791 3.038512 3.908629 3.264038 4.774448 4.269587 4.922259 5.109334 4.342025 2.519228 2.487509 4.205950 4.982581 0.000000 3.759295 4.327757 4.905300 3.097097 2.820416 2.086889 3.557309 4.119879 4.816048 2.877691 2.192018 3.404783 1.108017 2.828315 2.862503 4.245022 4.716483 4.829028 5.654113 5.749441 6.107934 3.694303 3.890944 2.473205 3.094282 4.104693 4.200819 1.777033 0.000000 3.740826 4.808435 3.939082 2.417930 4.768431 2.072568 4.269656 4.966505 6.002831 2.893268 3.422215 2.182970 2.822101 1.105883 2.916700 4.824288 4.944187 5.941404 6.180148 6.998639 7.096889 5.057440 3.911211 4.247173 4.077472 3.089062 2.449416 3.807369 2.696935 0.000000 2.797613 4.003104 2.378554 3.982487 6.285179 2.105559 5.562528 6.496084 7.730424 3.525275 3.927676 2.194102 3.421982 1.103948 4.191902 4.180871 4.345597 5.417442 5.723969 6.569653 6.694352 6.690599 4.339371 4.977561 4.118490 2.466410 2.553661 4.204042 3.815407 1.794693 0.000000 6.344567 6.084660 7.359934 3.231955 3.022443 5.080228 1.022066 2.058421 4.176088 2.599346 2.918510 4.107734 4.004646 4.946767 2.113969 7.455880 8.264813 7.778208 9.308043 8.884495 9.584607 2.911935 2.476382 2.343547 3.670805 4.701540 4.442351 4.666705 3.838460 4.892909 5.994556 0.000000 2.951792 4.480792 2.932297 6.635017 7.423949 3.232967 7.962873 8.660395 9.167436 6.217420 5.668865 5.435403 4.370586 4.046399 6.817382 2.177138 1.093961 3.461332 2.196039 3.939945 3.455272 8.266722 7.160898 6.487435 5.723121 5.523435 6.131252 4.282575 4.722594 4.381206 3.701089 8.262029 0.000000 2.916664 2.488875 4.253906 7.584812 7.159501 4.105277 7.647892 8.583141 9.452818 5.945758 4.635474 5.924359 4.038580 5.420377 7.014415 2.169192 3.457194 1.095207 3.938963 2.205487 3.459474 8.264752 6.477395 5.060141 4.087314 5.591495 7.003566 3.201321 4.919346 6.177170 5.650525 7.386942 4.342848 0.000000 8.023481 8.233379 8.781620 2.910713 3.239387 6.327391 2.048979 1.023309 2.560239 4.301130 5.040766 5.355527 5.545949 5.866182 2.865645 9.021068 9.471919 9.594589 10.465979 10.578011 10.977345 2.127377 4.490413 4.693636 6.019429 6.287718 5.235946 6.364132 4.883053 5.284439 6.843075 2.805245 9.235724 9.455627 0.000000 5.014439 6.226186 5.259454 8.657724 8.668090 5.360810 9.811876 10.333168 10.403106 8.348607 7.520501 7.799343 6.096498 6.414198 8.833595 3.407215 2.174557 3.939488 1.095003 3.449383 2.182490 9.656630 9.311137 8.122239 7.578012 7.906721 8.557696 5.640904 6.298425 6.610439 6.201398 10.054976 2.530966 5.033924 10.986099 0.000000 5.003195 4.995859 6.108144 9.411919 8.441941 5.935254 9.561840 10.271020 10.655286 8.155132 6.780063 8.157142 5.866929 7.368051 8.992286 3.408236 3.941266 2.176293 3.450025 1.095013 2.181399 9.655472 8.803269 7.036765 6.437630 7.964748 9.213138 4.872243 6.450015 7.924423 7.540294 9.352166 5.034931 2.544603 11.175061 4.353179 0.000000 5.759301 6.407451 6.470882 9.847715 9.111192 6.400716 10.488282 11.033612 11.078573 9.130811 7.954066 8.892762 6.683128 7.739458 9.744808 3.870136 3.442684 3.442334 2.177863 2.176626 1.095517 10.269394 9.976181 8.335217 7.846427 8.873251 9.828676 5.864144 7.011220 8.080588 7.735783 10.508281 4.360885 4.367965 11.839771 2.509236 2.508888 0.000000 9.261538 9.620014 10.144261 4.471732 3.260976 7.443834 3.948214 2.566555 1.017613 6.135007 6.474594 7.162730 6.564990 7.273127 4.687655 9.857543 10.125462 10.349708 10.877351 11.086296 11.330740 2.125911 6.537653 5.970554 7.537302 8.158579 7.170785 7.168123 5.636750 6.515124 8.255966 4.553644 9.945424 10.346488 2.375466 11.271927 11.627947 12.039044 0.000000 8.759783 9.181709 9.782269 4.838832 2.557939 6.977091 4.448063 3.280356 1.016699 6.297342 6.246311 7.310124 6.017181 7.134709 5.020580 9.034563 9.231426 9.421540 9.803915 9.983174 10.160638 2.059505 6.886083 5.696774 7.309903 8.280083 7.541240 6.405602 5.003091 6.397058 8.125931 4.941994 9.163064 9.502977 3.565664 10.166369 10.472187 10.770419 1.754254 0.000000 C13H18N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 AuxInfo=1/0/N:21,19,20,17,18,11,12,13,14,10,16,15,22,9,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:40SO1O1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;;;s10;s10;s6s11;s6s12;s4s7s10;s1;s16;s16;s17;s18;s19s20;s5s8s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s18;s8;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4578690 0.1308058 0.1148767 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= 14878 NPrTT= 75206 LenC2= 12570 LenP2D= 38889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.06D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1421.83778103114 -1420.79094484808 1.046836183059 -1422.09507422224 -1.304129374163 -1422.39668553004 -0.301611307794 -1422.52403802191 -0.127352491870 -1422.60959539883 -0.085557376918 -1422.62690373456 -0.017308335735 -1422.63114247748 -0.004238742917 -1422.63232901500 -0.001186537519 -1422.63253572496 -0.000206709965 -1422.63255410215 -0.000018377191 -1422.63248865227 0.000065449886 -1422.63248618020 0.000002472072 -1422.63248973305 -0.000003552857 -1422.63248956634 0.000000166714 -1422.63248987126 -0.000000304922 -1422.63248989234 -0.000000021082 -1422.63248989336 -0.000000001021 -1422.63248989358 -0.000000000221 -1422.63248989353 0.000000000052 -1422.63248989359 -0.000000000056 -1422.63248989 21 1.416735418272e+03 -7.359541196635e+03 2.510200008404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134302. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.09D+02 8.90D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.90D+02 3.65D+00. 120 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 7.17D-01 1.17D-01. 120 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 3.35D-04 1.49D-03. 94 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 4.95D-08 1.84D-05. 7 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.75D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.19D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.767 -25.127 191.217 -6.798 0.829 177.654 378.515 -27.289 359.936 -25.548 2.386 448.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3958S 2018-02-23T07:42:42.000+01:00 -88.27959 -18.75415 -18.75288 -18.74997 -18.74345 -14.06702 -14.06620 -14.03476 -14.03091 -10.04344 -10.01263 -9.95472 -9.93136 -9.93009 -9.92872 -9.92725 -9.92708 -9.92680 -9.92528 -9.91838 -9.90192 -9.89785 -7.87100 -5.89096 -5.88925 -5.88788 -0.98996 -0.95936 -0.95685 -0.91193 -0.86424 -0.84795 -0.83910 -0.80106 -0.77266 -0.72772 -0.70925 -0.69766 -0.68851 -0.63726 -0.61063 -0.57666 -0.57310 -0.56806 -0.55830 -0.54400 -0.52892 -0.51841 -0.50858 -0.48451 -0.46940 -0.45430 -0.44308 -0.42942 -0.42690 -0.41142 -0.40780 -0.40455 -0.39695 -0.39618 -0.38584 -0.37833 -0.37188 -0.36944 -0.36095 -0.35019 -0.34570 -0.34024 -0.33542 -0.32463 -0.31984 -0.31287 -0.30618 -0.28845 -0.25339 -0.25173 -0.24869 -0.24444 -0.24154 -0.24003 -0.23408 -0.23019 -0.22759 -0.22578 -0.21579 -0.19312 -0.08502 -0.07098 -0.05675 -0.04361 -0.01200 -0.01099 0.00461 0.02067 0.02203 0.04618 0.07836 0.08332 0.08686 0.09449 0.09826 0.10115 0.10683 0.11676 0.11983 0.12380 0.13024 0.13579 0.14676 0.14998 0.15480 0.15605 0.16098 0.16784 0.16851 0.17522 0.18059 0.19891 0.20281 0.20647 0.21588 0.22085 0.22643 0.23630 0.24347 0.24572 0.25777 0.26014 0.26524 0.27587 0.29306 0.29393 0.30026 0.31086 0.31619 0.32171 0.32666 0.33019 0.33465 0.34092 0.34598 0.34885 0.35647 0.35989 0.36874 0.37322 0.38455 0.38555 0.38631 0.39304 0.39782 0.40612 0.41325 0.42253 0.42449 0.43410 0.44439 0.44972 0.46196 0.46257 0.47371 0.47871 0.48166 0.48702 0.48918 0.50321 0.51735 0.52854 0.53477 0.55892 0.57204 0.57784 0.58447 0.59965 0.60521 0.61243 0.61378 0.62410 0.63971 0.64553 0.67890 0.69278 0.69860 0.71096 0.72586 0.74497 0.76447 0.77549 0.78394 0.78664 0.79309 0.80054 0.82738 0.83495 0.83901 0.84707 0.86301 0.87083 0.87963 0.89634 0.90329 0.91112 0.91710 0.93503 0.93938 0.95640 0.96902 0.98549 0.99760 1.01583 1.02779 1.04342 1.05773 1.06939 1.07691 1.10559 1.12023 1.13606 1.15508 1.16428 1.18616 1.18911 1.22124 1.23101 1.25364 1.27112 1.29382 1.31994 1.35398 1.39134 1.42115 1.42508 1.45582 1.46690 1.49698 1.61491 1.67033 1.74872 5.10176 5.17223 5.20008 7.42834 22.26821 22.34413 22.42043 22.51348 22.52355 22.53779 22.59817 22.61830 22.62369 22.65514 22.67051 22.68121 22.75435 31.39911 31.43424 31.47074 31.48741 41.44761 41.46330 41.53436 41.56777 191.67164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S 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 H H 0.901540 -0.546742 -0.538470 -0.241605 -0.287901 -0.231644 -0.353315 -0.347243 -0.629607 -0.217360 -0.422701 -0.422913 -0.453726 -0.489601 0.244451 0.010650 -0.233368 -0.286352 -0.206398 -0.205239 -0.218926 0.298804 0.246962 0.210768 0.271271 0.238504 0.219895 0.241222 0.289884 0.298778 0.275004 0.324130 0.277206 0.296279 0.314535 0.239160 0.239522 0.235476 0.312234 0.346836 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 S O O O O N N N N C C C C C C C C C C C C C 0.901540 -0.546742 -0.538470 -0.241605 -0.287901 -0.231644 -0.029185 -0.032708 0.029463 0.029602 0.059339 0.035486 0.077379 0.084181 0.244451 0.010650 0.043837 0.009928 0.032762 0.034283 0.016549 0.298804 0.00000 2.14511997e+00 1.81572520e+00 9.79394664e-02 2.41766602e+02 -2.51271223e+01 1.91216678e+02 -6.79773633e+00 8.28979156e-01 1.77654254e+02 -0.0011 0.0003 0.0005 1.3530 2.6106 9.9746 16.0366 25.9337 27.7283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1047 25.9025 27.6771 40.0346 56.3625 59.7289 70.3669 83.5724 104.5866 121.6167 139.0141 193.8803 195.5902 210.5116 242.1368 257.4736 268.4178 292.0025 304.6762 311.8401 346.2440 360.0824 364.8453 385.6097 402.2559 410.6279 438.4550 455.6369 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