Gaussian 09 GINC-KIMIK2027 CBGUSER 000281419 EM64L-G09RevD.01 23-Mar-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 372.27069999999975 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,17,15,13,12,16,11,14,10,7,9,8,6,3,4,5,2,1/E:(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,21.2,22.1,23.1,24.1,25.1/rA:45SOO1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s1;s8;s7;s1;s3s7s11;s9;s2s12;s6s11;s13;s13;s15s18;s15s19;s12;s16;s22;s23s24;s17;s2;s11;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19585.inp" -scrdir="/scratch/" chk=000281419.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 000281419 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 26 26 26 27 27 27 4 5 10 13 16 27 14 17 12 14 29 9 11 15 41 42 14 17 28 16 22 18 19 20 21 23 26 20 30 21 31 32 33 24 34 25 35 25 36 37 38 39 40 43 44 45 1.4485 1.4488 1.7195 1.7257 1.3812 1.4481 1.2204 1.2025 1.4331 1.3855 1.0336 1.2425 1.4829 1.4448 1.0175 1.0175 1.5458 1.5537 1.1313 1.4305 1.3968 1.3995 1.3994 1.4056 1.4055 1.3919 1.4906 1.3951 1.097 1.3953 1.0973 1.0914 1.0893 1.4026 1.0972 1.4033 1.0857 1.392 1.0891 1.0895 1.1015 1.1051 1.102 1.0939 1.0939 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 10 16 12 12 14 9 8 1 1 41 8 8 8 14 14 17 7 7 16 1 1 18 3 3 7 9 9 20 2 2 12 6 6 11 13 13 20 13 13 21 15 15 18 15 15 19 12 12 24 16 16 25 22 22 25 23 23 24 17 17 17 38 38 39 2 2 2 43 43 44 1 1 1 1 1 1 2 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 10 13 10 13 13 27 14 29 29 11 15 41 42 42 14 17 28 17 28 28 16 22 22 18 19 19 7 11 11 20 21 21 12 23 23 11 26 26 20 30 30 21 31 31 18 32 32 19 33 33 24 34 34 25 35 35 25 36 36 24 37 37 38 39 40 39 40 40 43 44 45 44 45 45 121.2172 105.7234 109.3953 105.7649 109.2919 103.9867 117.839 124.843 115.2507 119.6446 115.7974 119.3017 118.2499 118.2426 109.0891 109.7623 111.9918 112.3312 109.0938 106.1234 107.3151 117.5288 123.9034 118.5652 119.8597 119.7961 120.342 124.7126 118.5281 116.664 119.2655 118.971 121.3819 113.0233 125.7815 121.195 121.4531 124.7126 113.8276 120.279 120.1844 119.5307 120.3317 120.1155 119.5482 118.8593 120.3975 120.7432 118.8005 120.6119 120.5877 120.0842 120.1285 119.7871 118.9897 121.2811 119.7292 120.6733 119.0863 120.2404 120.4925 119.2704 120.2371 111.1279 113.6283 111.2988 106.5596 106.4328 107.4025 110.3103 110.2336 101.5786 112.1242 111.0552 111.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 5 5 10 10 27 27 16 16 16 14 14 29 29 12 12 29 29 11 9 9 9 8 8 8 8 17 17 28 28 8 8 14 14 28 28 7 7 22 22 7 7 16 16 1 1 19 19 1 1 18 18 9 9 21 21 9 9 20 20 2 2 12 12 6 6 6 11 11 11 13 13 30 30 13 13 31 31 12 12 34 34 16 16 35 35 22 22 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 10 10 10 13 13 13 13 13 13 16 16 27 27 27 12 12 12 12 14 14 14 14 9 11 11 11 15 15 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 26 26 26 26 26 26 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 41 42 41 42 41 42 18 19 18 19 18 19 12 23 43 44 45 16 22 16 22 3 11 3 11 15 14 17 28 20 21 3 7 3 7 3 7 6 26 6 26 6 26 2 23 2 23 24 34 24 34 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 25 35 25 35 38 39 40 38 39 40 15 32 15 32 15 33 15 33 25 36 25 36 24 37 24 37 23 37 23 37 132.6871 -2.5521 2.9731 -132.266 -112.1207 112.6402 23.8683 -155.6096 158.7294 -20.7485 -88.699 91.8231 -178.3547 1.7874 61.4215 -62.9403 179.253 176.7086 -3.8821 2.632 -177.9587 4.0885 -179.5244 177.9233 -5.6896 178.4218 157.9007 -80.7695 40.0875 -86.4151 100.5753 -147.5146 35.8655 89.4305 -87.1895 -25.9049 157.4751 -6.2012 172.9036 115.513 -65.3823 -129.921 49.1838 -0.5126 179.3526 -179.9544 -0.0891 -179.3289 0.8512 0.0747 -179.7452 -179.8784 -0.7707 -0.4034 178.7043 179.9564 0.7399 0.481 -178.7354 -172.07 7.8661 0.7655 -179.2984 172.1666 -7.7926 -0.6896 179.3513 179.8878 -0.1046 0.0407 -179.9517 90.6718 -149.1583 -27.7632 -88.3991 31.7708 153.1659 -0.2122 179.852 -179.3257 0.7385 0.0602 -179.9806 179.2811 -0.7598 -0.0139 -179.9708 179.8066 -0.1503 0.0222 179.9982 -179.9852 -0.0093 -0.0362 179.9881 179.9202 -0.0555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 270 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 15560 LenP2D= 46857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.59D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00366 0.00468 0.00617 0.00826 0.01038 0.01054 0.01248 0.01295 0.01648 0.01733 0.01816 0.01871 0.01890 0.01939 0.01977 0.02058 0.02073 0.02084 0.02094 0.02096 0.02108 0.02117 0.02122 0.02122 0.02128 0.02140 0.02155 0.02192 0.02644 0.02762 0.03542 0.04001 0.06003 0.06909 0.07207 0.07387 0.07452 0.08390 0.10026 0.10602 0.10755 0.10880 0.12741 0.14271 0.15575 0.15775 0.15937 0.15990 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16014 0.16112 0.16158 0.16204 0.16660 0.17622 0.18718 0.19070 0.19635 0.21998 0.22108 0.22476 0.22612 0.22909 0.23082 0.23685 0.24545 0.24827 0.24967 0.25109 0.25163 0.25194 0.25359 0.26462 0.26954 0.27935 0.28553 0.30193 0.30607 0.31947 0.32949 0.33197 0.33276 0.33380 0.33487 0.33663 0.33857 0.33989 0.34062 0.34367 0.34441 0.34747 0.34847 0.34894 0.34925 0.35031 0.35303 0.35763 0.39046 0.39748 0.41120 0.41552 0.41988 0.42343 0.43631 0.44660 0.44731 0.44756 0.44848 0.45229 0.45966 0.46213 0.46411 0.46958 0.47296 0.47767 0.48549 0.52139 0.55951 0.85613 0.94625 0.96519 1.01699 RFO step: Lambda=-2.34715147D-07. 1 2 3 0.00242058 0.00000270 0.00000000 0.00000212 0.00000028 0.00000028 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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.07814 3.07656 3.47358 3.56466 2.66107 2.76792 2.39725 2.36506 2.67688 2.59750 1.95315 2.44691 2.78838 2.72582 1.95298 1.95294 2.94537 2.97615 2.09446 2.70291 2.67322 2.65869 2.65202 2.68858 2.67857 2.66192 2.86212 2.65814 2.06850 2.66532 2.06756 2.06732 2.06764 2.67169 2.06308 2.67576 2.06709 2.66599 2.06879 2.06945 2.09357 2.08761 2.08045 2.09101 2.09122 2.07838 2.16011 1.85821 1.87469 1.86293 1.87695 1.79929 2.05651 2.23983 2.03190 2.01086 1.97580 1.99696 1.89081 1.88886 1.98023 1.91403 1.92798 1.96321 1.90030 1.88486 1.87176 2.02431 2.17551 2.08336 2.05610 2.05909 2.16786 2.20725 2.10283 1.97296 2.16432 2.00772 2.11084 1.99369 2.18381 2.10569 2.11855 2.16782 1.99664 2.05752 2.09811 2.12744 2.04890 2.10551 2.12860 2.08607 2.07819 2.11884 2.09505 2.07118 2.11693 2.09049 2.07461 2.11809 2.08452 2.10689 2.09178 2.10410 2.08261 2.09648 2.09821 2.08459 2.10039 1.90413 1.93189 1.92003 1.86664 1.89918 1.94065 1.93794 1.93777 1.83816 1.91751 1.91413 1.91687 2.25682 0.10290 -0.08115 -2.23507 -2.05591 2.07335 0.38938 -2.73514 2.74970 -0.37483 -1.56898 1.58968 -3.12427 0.01513 1.05099 -1.08772 3.12164 3.10200 -0.04021 -0.00045 3.14052 0.01362 3.13662 3.11646 -0.04372 3.09886 2.50596 -1.68268 0.40814 -0.26102 2.90686 -2.89210 0.26684 1.27973 -1.84452 -0.74720 2.41174 -0.19201 2.92971 1.91078 -1.25068 -2.33709 0.78464 -0.00571 3.13796 3.13647 -0.00305 -3.13866 0.00504 0.00229 -3.13719 -3.12266 0.00346 0.00071 3.12683 3.13190 0.00957 0.00857 -3.11377 -3.12020 0.00739 -0.00638 3.12121 3.13215 -0.01599 0.01597 -3.13217 -3.13772 0.00314 0.00156 -3.14077 1.81220 -2.42156 -0.26990 -1.30888 0.74054 2.89220 -0.00189 -3.12914 -3.12774 0.02820 -0.01658 3.13173 3.10548 -0.02939 -0.00009 3.14109 3.13934 -0.00266 0.00068 -3.14133 -3.14018 0.00099 -0.00142 3.14060 3.14058 -0.00059 0.00002 0.00006 -0.00014 -0.00014 0.00000 -0.00002 -0.00001 0.00007 -0.00001 0.00001 0.00001 0.00010 0.00005 -0.00001 -0.00006 -0.00006 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00006 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00006 0.00003 0.00002 0.00004 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00005 -0.00004 0.00000 0.00001 0.00004 -0.00004 -0.00005 0.00000 0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00007 0.00005 0.00004 0.00002 0.00001 0.00016 0.00023 0.00004 0.00011 0.00009 0.00000 0.00021 0.00012 0.00009 0.00039 0.00069 0.00039 0.00050 0.00023 -0.00015 -0.00006 -0.00026 -0.00017 -0.00016 -0.00007 0.00085 0.00076 0.00095 0.00085 0.00102 0.00092 0.00003 0.00005 -0.00004 -0.00002 -0.00004 -0.00014 0.00003 -0.00007 0.00031 0.00015 0.00006 -0.00010 -0.00031 -0.00037 -0.00006 -0.00012 -0.00019 -0.00012 0.00009 0.00016 0.00017 0.00037 -0.00009 0.00011 0.00003 -0.00001 0.00001 -0.00004 -0.00092 -0.00086 -0.00079 -0.00082 -0.00076 -0.00069 -0.00007 -0.00015 0.00009 0.00002 0.00007 -0.00014 0.00013 -0.00007 -0.00003 -0.00001 0.00007 0.00009 -0.00001 -0.00005 0.00004 -0.00001 0.00002 0.00007 0.00000 0.00004 0.00005 0.00009 -0.00033 -0.00040 -0.00003 -0.00001 -0.00001 0.00003 -0.00007 -0.00002 -0.00002 0.00006 0.00013 -0.00005 -0.00008 -0.00008 -0.00006 -0.00004 -0.00003 0.00003 -0.00004 0.00001 0.00006 0.00005 0.00003 -0.00003 -0.00002 -0.00001 0.00004 -0.00011 0.00001 -0.00003 0.00001 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-0.00064 -0.00054 -0.00087 -0.00078 -0.00076 -0.00066 0.00003 -0.00012 0.00031 0.00016 0.00035 0.00021 -0.00018 -0.00010 -0.00003 0.00004 0.00013 0.00011 -0.00003 -0.00005 -0.00026 -0.00021 -0.00011 -0.00007 0.00021 0.00025 0.00007 0.00010 0.00019 0.00022 0.00001 0.00003 -0.00023 -0.00037 -0.00006 -0.00020 0.00006 0.00008 -0.00003 0.00000 0.00223 0.00194 0.00196 0.00238 0.00209 0.00211 0.00007 0.00005 0.00003 0.00000 0.00002 0.00017 -0.00002 0.00013 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00006 -0.00003 0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00022 0.00028 -0.00071 -0.00048 -0.00010 -0.00008 0.00000 0.00012 0.00003 0.00012 0.00003 0.00004 0.00021 -0.00022 -0.00007 -0.00007 -0.00012 0.00001 0.00007 0.00007 -0.00003 0.00008 0.00006 -0.00006 0.00011 -0.00002 0.00004 -0.00013 0.00004 -0.00012 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00014 -0.00015 -0.00005 -0.00011 -0.00019 0.00043 -0.00013 -0.00013 0.00006 0.00007 0.00021 0.00016 0.00024 0.00022 0.00019 0.00005 0.00000 -0.00017 0.00049 0.00008 -0.00043 0.00010 -0.00006 -0.00003 0.00005 0.00018 -0.00024 -0.00017 0.00002 0.00015 0.00025 -0.00012 -0.00012 0.00005 -0.00003 -0.00003 -0.00002 -0.00006 0.00008 0.00019 -0.00018 -0.00001 0.00007 -0.00010 0.00004 0.00000 0.00004 -0.00005 0.00010 -0.00026 0.00016 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00005 0.00006 0.00006 -0.00003 -0.00025 0.00010 0.00006 0.00003 0.00002 -0.00016 0.00002 0.00004 0.00005 0.00039 -0.00012 0.00039 -0.00011 0.00046 -0.00005 0.00110 0.00120 0.00110 0.00120 0.00110 0.00120 0.00016 0.00006 -0.00002 -0.00008 -0.00005 0.00014 0.00005 0.00012 0.00004 0.00010 -0.00010 0.00011 -0.00008 -0.00001 0.00173 0.00237 0.00170 0.00073 0.00064 -0.00079 -0.00061 -0.00113 -0.00095 -0.00092 -0.00074 0.00088 0.00064 0.00125 0.00101 0.00137 0.00113 -0.00015 -0.00005 -0.00007 0.00003 0.00008 -0.00003 -0.00001 -0.00012 0.00005 -0.00007 -0.00006 -0.00017 -0.00009 -0.00012 0.00001 -0.00002 0.00000 0.00010 0.00010 0.00020 -0.00005 0.00001 -0.00015 -0.00009 0.00009 0.00007 -0.00002 -0.00004 0.00131 0.00108 0.00117 0.00156 0.00133 0.00142 0.00000 -0.00010 0.00012 0.00002 0.00009 0.00003 0.00012 0.00006 -0.00002 -0.00003 0.00009 0.00009 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 3.07836 3.07684 3.47287 3.56417 2.66097 2.76784 2.39725 2.36518 2.67691 2.59762 1.95319 2.44695 2.78859 2.72560 1.95291 1.95287 2.94525 2.97616 2.09453 2.70298 2.67319 2.65877 2.65208 2.68852 2.67868 2.66190 2.86216 2.65802 2.06853 2.66521 2.06757 2.06734 2.06765 2.67170 2.06309 2.67574 2.06709 2.66594 2.06877 2.06944 2.09356 2.08763 2.08041 2.09102 2.09122 2.07836 2.16025 1.85806 1.87463 1.86282 1.87677 1.79973 2.05638 2.23970 2.03197 2.01093 1.97602 1.99712 1.89105 1.88908 1.98041 1.91408 1.92798 1.96304 1.90078 1.88494 1.87133 2.02441 2.17545 2.08333 2.05615 2.05927 2.16763 2.20708 2.10284 1.97311 2.16457 2.00760 2.11072 1.99374 2.18378 2.10566 2.11853 2.16775 1.99671 2.05771 2.09793 2.12743 2.04897 2.10541 2.12864 2.08608 2.07823 2.11879 2.09515 2.07092 2.11710 2.09052 2.07461 2.11805 2.08455 2.10689 2.09175 2.10410 2.08257 2.09651 2.09820 2.08455 2.10044 1.90418 1.93195 1.92001 1.86639 1.89928 1.94070 1.93797 1.93779 1.83800 1.91752 1.91417 1.91692 2.25721 0.10278 -0.08075 -2.23518 -2.05545 2.07330 0.39049 -2.73394 2.75080 -0.37363 -1.56788 1.59087 -3.12411 0.01519 1.05097 -1.08779 3.12158 3.10214 -0.04016 -0.00033 3.14056 0.01371 3.13652 3.11657 -0.04381 3.09885 2.50769 -1.68031 0.40984 -0.26029 2.90750 -2.89289 0.26623 1.27860 -1.84546 -0.74812 2.41100 -0.19113 2.93035 1.91203 -1.24967 -2.33572 0.78577 -0.00586 3.13791 3.13639 -0.00302 -3.13858 0.00501 0.00229 -3.13731 -3.12262 0.00340 0.00065 3.12666 3.13181 0.00945 0.00857 -3.11379 -3.12020 0.00749 -0.00628 3.12140 3.13210 -0.01598 0.01582 -3.13226 -3.13763 0.00321 0.00154 -3.14081 1.81352 -2.42048 -0.26873 -1.30732 0.74187 2.89362 -0.00189 -3.12924 -3.12762 0.02822 -0.01649 3.13176 3.10560 -0.02933 -0.00011 3.14107 3.13943 -0.00257 0.00067 -3.14133 -3.14017 0.00102 -0.00139 3.14061 3.14061 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000023 0.009842 0.002420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.661646e-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 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 26 26 26 27 27 27 4 5 10 13 16 27 14 17 12 14 29 9 11 15 41 42 14 17 28 16 22 18 19 20 21 23 26 20 30 21 31 32 33 24 34 25 35 25 36 37 38 39 40 43 44 45 1.6289 1.628 1.8381 1.8863 1.4082 1.4647 1.2686 1.2515 1.4165 1.3745 1.0336 1.2948 1.4755 1.4424 1.0335 1.0335 1.5586 1.5749 1.1083 1.4303 1.4146 1.4069 1.4034 1.4227 1.4174 1.4086 1.5146 1.4066 1.0946 1.4104 1.0941 1.094 1.0941 1.4138 1.0917 1.416 1.0939 1.4108 1.0948 1.0951 1.1079 1.1047 1.1009 1.1065 1.1066 1.0998 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 10 16 12 12 14 9 8 1 1 41 8 8 8 14 14 17 7 7 16 1 1 18 3 3 7 9 9 20 2 2 12 6 6 11 13 13 20 13 13 21 15 15 18 15 15 19 12 12 24 16 16 25 22 22 25 23 23 24 17 17 17 38 38 39 2 2 2 43 43 44 1 1 1 1 1 1 2 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 10 13 10 13 13 27 14 29 29 11 15 41 42 42 14 17 28 17 28 28 16 22 22 18 19 19 7 11 11 20 21 21 12 23 23 11 26 26 20 30 30 21 31 31 18 32 32 19 33 33 24 34 34 25 35 35 25 36 36 24 37 37 38 39 40 39 40 40 43 44 45 44 45 45 123.7652 106.4675 107.4115 106.7381 107.5415 103.0919 117.8294 128.3329 116.4194 115.2136 113.2052 114.4172 108.3355 108.2236 113.4588 109.6659 110.4652 112.4838 108.8791 107.9944 107.2439 115.9844 124.6476 119.3679 117.8057 117.9771 124.2093 126.4661 120.4832 113.0422 124.0063 115.0339 120.9424 114.23 125.1228 120.6471 121.3839 124.2067 114.3988 117.8874 120.213 121.8935 117.3933 120.6371 121.96 119.5232 119.0715 121.4003 120.0377 118.6699 121.2914 119.7761 118.8665 121.3573 119.434 120.7159 119.8501 120.5561 119.3247 120.1192 120.2186 119.438 120.3433 109.0983 110.6891 110.0098 106.9506 108.8152 111.1908 111.0359 111.0262 105.319 109.8651 109.6715 109.8287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 4 4 5 5 10 10 27 27 16 16 16 14 14 29 29 12 12 29 29 11 9 9 9 8 8 8 8 17 17 28 28 8 8 14 14 28 28 7 7 22 22 7 7 16 16 1 1 19 19 1 1 18 18 9 9 21 21 9 9 20 20 2 2 12 12 6 6 6 11 11 11 13 13 30 30 13 13 31 31 12 12 34 34 16 16 35 35 22 22 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 10 10 10 10 10 10 13 13 13 13 13 13 16 16 27 27 27 12 12 12 12 14 14 14 14 9 11 11 11 15 15 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 26 26 26 26 26 26 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 41 42 41 42 41 42 18 19 18 19 18 19 12 23 43 44 45 16 22 16 22 3 11 3 11 15 14 17 28 20 21 3 7 3 7 3 7 6 26 6 26 6 26 2 23 2 23 24 34 24 34 20 30 20 30 21 31 21 31 18 32 18 32 19 33 19 33 25 35 25 35 38 39 40 38 39 40 15 32 15 32 15 33 15 33 25 36 25 36 24 37 24 37 23 37 23 129.3065 5.8957 -4.6493 -128.0601 -117.7948 118.7944 22.3101 -156.712 157.5462 -21.4759 -89.8961 91.0817 -179.0077 0.8671 60.2172 -62.3215 178.8567 177.7314 -2.3041 -0.0257 179.9388 0.7802 179.7149 178.56 -2.5052 177.5515 143.5808 -96.4103 23.3847 -14.9556 166.5507 -165.7051 15.289 73.323 -105.6829 -42.8116 138.1825 -11.0014 167.8603 109.4794 -71.6589 -133.9053 44.9564 -0.3273 179.7918 179.7063 -0.1747 -179.8319 0.2889 0.1314 -179.7478 -178.9153 0.1984 0.0404 179.1541 179.4448 0.5482 0.4908 -178.4058 -178.7743 0.4233 -0.3655 178.8321 179.4589 -0.9161 0.9147 -179.4603 -179.778 0.1796 0.0893 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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 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 0 0 0 0 0 372.27069999999975 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11.846253 3.497774 2.696718 9.352602 10.346082 8.209081 7.357615 1.033470 9.552210 11.323198 3.567889 10.660434 6.014949 10.997174 9.942474 4.534769 4.044501 5.694706 5.310459 12.692473 12.092253 13.649917 13.379816 11.268739 9.486954 9.779337 9.369886 4.651004 3.793490 6.563999 5.979138 13.064381 12.042567 14.696650 14.245862 11.197231 11.987056 11.732890 0.000000 2.373795 8.904393 11.625994 2.689539 3.492732 8.994850 9.904051 8.007531 7.392804 1.033453 9.405651 10.770229 3.574570 10.386701 6.022754 10.292464 9.716688 4.041029 4.550526 5.313063 5.704452 12.175389 11.307209 13.041481 12.650578 11.127642 8.562742 9.822533 8.884660 3.764569 4.685068 5.972635 6.581606 12.647967 11.158817 14.116489 13.466418 11.222806 11.830414 11.511488 1.728131 0.000000 7.658766 2.129155 6.856732 6.878047 8.616088 7.514196 4.616609 5.752993 6.497499 8.968960 6.585846 4.092947 6.741487 5.953079 6.204601 2.772471 7.540832 5.692450 7.449216 5.368880 7.200833 5.132150 2.883155 5.182530 4.234818 8.762729 1.106512 7.356193 4.162736 5.426036 8.349546 4.807657 7.962914 6.121921 2.391326 6.212275 4.763113 9.456401 8.600381 9.351693 9.859926 9.003998 0.000000 8.169178 2.129122 6.896488 7.326388 9.368029 6.964410 4.628799 5.852106 6.773267 9.183571 6.597756 4.112180 7.214291 5.979905 6.558308 2.787278 7.201731 5.949113 8.044120 5.546439 7.743121 5.158116 2.900890 5.210470 4.259036 8.416780 1.106626 7.545830 4.166078 5.528767 9.042357 4.717533 8.566667 6.149587 2.400117 6.242266 4.786212 9.246379 8.329493 8.810020 10.155749 9.095478 1.811401 0.000000 6.392035 2.050912 6.830109 5.627113 7.566553 6.454158 4.472262 4.916709 5.579935 7.489438 5.980481 4.433615 5.449652 5.724444 5.089899 3.337429 6.731133 4.236964 6.320449 3.997767 6.155402 5.729716 3.977243 6.116640 5.385178 8.104929 1.099834 6.843575 3.701042 3.845015 7.293841 3.360342 7.047139 6.597621 3.693977 7.204526 6.074957 8.778493 8.166053 8.609317 8.435948 7.472799 1.803702 1.805536 0.000000 0.2526670 0.0788294 0.0642134 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= 285 285 285 285 287 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 15898 LenP2D= 47793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.20D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1649.06341683820 -1648.41527495470 0.648141883506 -1648.03272706329 0.382547891412 -1648.36426639193 -0.331539328647 -1649.37919792197 -1.014931530041 -1649.79095026499 -0.411752343017 -1649.81731492396 -0.026364658970 -1649.83718251639 -0.019867592425 -1649.83984518535 -0.002662668960 -1649.84030395395 -0.000458768603 -1649.84042005476 -0.000116100815 -1649.84049428485 -0.000074230091 -1649.84051337394 -0.000019089082 -1649.84042904634 0.000084327596 -1649.84043436233 -0.000005315994 -1649.84043224188 0.000002120456 -1649.84043637525 -0.000004133376 -1649.84043655739 -0.000000182139 -1649.84043656400 -0.000000006609 -1649.84043656420 -0.000000000198 -1649.84043656424 -0.000000000038 -1649.84043656425 -0.000000000007 -1649.84043656 22 1.645326997384e+03 -8.851246434334e+03 3.065047473425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. 7.43775420e-01 6.17695844e-01 -3.03525839e-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 41 42 43 44 45 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010392464 0.113823753 0.009020986 -0.008687259 0.004016468 -0.000612174 0.049236137 0.037951310 0.030629231 -0.032271190 -0.078401544 -0.163012783 0.014584202 -0.098140998 0.154134925 -0.049959142 -0.019950320 -0.057107828 -0.000481677 -0.007611108 -0.001081181 0.044470578 -0.024712009 -0.022579072 -0.043656214 0.020709518 0.018752148 -0.036463225 0.028929322 0.007145097 -0.005636386 0.000483489 0.020082058 -0.010613310 0.002842418 -0.003171236 0.047211504 0.032770748 -0.005162105 -0.040578939 -0.033189028 -0.026499591 0.013336707 0.008688530 -0.001930475 -0.005153246 0.015313788 0.005171807 0.037307176 0.013295076 0.048121103 -0.008519696 -0.003189660 -0.013052071 -0.003261988 -0.005532518 0.015205674 0.003018537 0.002115632 -0.004326509 0.001610383 0.002059311 0.001483957 0.007179224 0.015275242 0.008506460 0.001780530 -0.005371843 -0.001751552 0.006723113 0.004529168 0.004058195 0.009036190 -0.008525847 -0.001402941 0.019576778 0.014566997 -0.005207769 -0.013316370 0.006486329 -0.001100890 -0.000274996 -0.008318776 -0.010014133 0.001706697 0.003841306 0.004381901 0.000061874 -0.001096845 0.001434538 -0.000394659 -0.000881303 -0.001785848 0.000988989 0.001363261 -0.000932845 0.001689311 0.001444246 0.002079789 -0.001444501 -0.004821630 -0.002621783 -0.000837360 -0.004924867 -0.002324795 0.003344358 0.001217957 0.001441502 0.003342413 -0.002328833 -0.000163120 -0.004096395 0.001145046 0.002896239 -0.003225854 -0.001859866 0.002235375 -0.003173914 -0.001349957 -0.002326856 0.007325939 -0.002057871 0.011593455 0.003668081 -0.000587033 -0.013350596 0.001602978 -0.007714709 0.002641335 0.003843985 -0.004338698 -0.006182202 -0.000206901 -0.007963654 -0.003315421 0.163012783 0.029112662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1649.93356942596 -1649.93360148879 -0.000032062824 -1649.93359768645 0.000003802332 -1649.93360206487 -0.000004378420 -1649.93360210303 -0.000000038159 -1649.93360216907 -0.000000066037 -1649.93360217768 -0.000000008609 -1649.93360217849 -0.000000000813 -1649.93360217857 -0.000000000075 -1649.93360217852 0.000000000050 -1649.93360218 10 1.643127278238e+03 -8.835626635711e+03 3.058855784635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322736 -18.811931 -18.780558 -18.780460 -18.777436 -18.756841 -14.076595 -14.073675 -14.048629 -14.043446 -10.024048 -10.015629 -9.980506 -9.977422 -9.973244 -9.965997 -9.964704 -9.960327 -9.953922 -9.953460 -9.948557 -9.946716 -9.917253 -9.913567 -9.908568 -9.907832 -9.905818 -7.913504 -5.933142 -5.932124 -5.930507 -0.994342 -0.987718 -0.985444 -0.970696 -0.966447 -0.898372 -0.875419 -0.832442 -0.828820 -0.785415 -0.771170 -0.727708 -0.722040 -0.700351 -0.690224 -0.684765 -0.655008 -0.643807 -0.610210 -0.596240 -0.588825 -0.556226 -0.550322 -0.527262 -0.516428 -0.504303 -0.496152 -0.490816 -0.482306 -0.477852 -0.463615 -0.455921 -0.446104 -0.437376 -0.430982 -0.429252 -0.427924 -0.419621 -0.415045 -0.405847 -0.404169 -0.398905 -0.391712 -0.390332 -0.384963 -0.384112 -0.381452 -0.366433 -0.359413 -0.351149 -0.346823 -0.343921 -0.342131 -0.334270 -0.324688 -0.322292 -0.299984 -0.288670 -0.286132 -0.279455 -0.271924 -0.269671 -0.265662 -0.256996 -0.255079 -0.244210 -0.228727 -0.221566 -0.220244 -0.210542 -0.194703 -0.141442 -0.097191 -0.087189 -0.078907 -0.071902 -0.057589 -0.035403 -0.024393 -0.018189 -0.008831 -0.002776 0.020344 0.045703 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7.0901416,0.3240922,-7.4142338,-15.0287272,3.0097558,14.9291204 C01 [X(C17H18N4O5S1)] -0.132025 -0.1186823 -0.5145528 @ 0.000043403 0.000194517 -0.000133946 -0.000014817 -0.000018315 -0.000007082 0.000004979 -0.000013336 -0.000025910 0.000000721 -0.000020563 -0.000006089 -0.000025650 0.000014075 0.000059617 -0.000038741 -0.000009939 -0.000061851 0.000022757 -0.000017565 -0.000027812 0.000051459 -0.000014677 -0.000026489 -0.000100143 -0.000021980 0.000032119 -0.000003679 -0.000154685 0.000074422 0.000091775 0.000016530 -0.000069306 0.000008458 0.000011453 0.000013828 -0.000162289 -0.000149683 0.000016485 -0.000046458 0.000011690 0.000045800 0.000048870 0.000040716 -0.000020751 0.000013019 -0.000021591 -0.000004194 0.000021542 -0.000001030 0.000073053 0.000045619 0.000077232 0.000011333 0.000098612 0.000058816 -0.000003838 -0.000021678 -0.000008216 0.000019054 -0.000113065 -0.000061311 0.000025988 -0.000014289 -0.000011781 -0.000009552 -0.000005601 0.000009362 0.000004862 -0.000004751 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AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,17,15,13,12,16,11,14,10,7,9,8,6,3,4,5,2,1/E:(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,21.2,22.1,23.1,24.1,25.1/rA:45SOO1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s1;s8;s7;s1;s3s7s11;s9;s2s12;s6s11;s13;s13;s15s18;s15s19;s12;s16;s22;s23s24;s17;s2;s11;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000281419 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H18N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.27069999999975 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,17,15,13,12,16,11,14,10,7,9,8,6,3,4,5,2,1/E:(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,21.2,22.1,23.1,24.1,25.1/rA:45SOO1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s1;s8;s7;s1;s3s7s11;s9;s2s12;s6s11;s13;s13;s15s18;s15s19;s12;s16;s22;s23s24;s17;s2;s11;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20612.inp" -scrdir="/scratch/" chk=000281419-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 000281419 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000249 0.000060 0.101082 0.025580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.369749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2483.7099505940 314 732 314 102 102 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 45 45 45 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 0 0 0 0 0 372.27069999999975 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10.645771 2.960472 6.227845 8.504984 3.802084 5.830360 7.410378 2.149257 7.971727 7.950307 6.632636 6.597748 6.552334 8.650807 7.930170 8.874664 1.107871 8.771028 2.670912 5.293788 8.723252 8.684476 6.362220 6.296071 5.899850 9.566257 8.381774 9.925375 0.000000 10.858463 6.525198 2.360210 11.327412 11.623528 3.248343 4.013982 4.160625 4.894063 11.332196 2.732630 4.951542 8.987986 2.779096 6.264981 6.243079 2.167156 8.256641 8.600120 6.855383 7.256516 5.036164 7.349664 6.357851 7.394005 1.104718 7.950709 2.786260 4.552098 8.891491 9.437891 6.367827 7.100828 4.306484 8.331446 6.727282 8.404152 1.778038 0.000000 10.892917 7.228218 3.991910 11.388233 11.785036 2.609768 5.038751 4.658211 5.286903 11.076007 3.530419 6.061437 9.081135 4.032549 6.515204 7.170372 2.155709 8.315312 8.779326 6.981801 7.516594 6.343665 8.322640 7.623623 8.518005 1.100927 8.541792 3.776561 5.315755 8.885932 9.631762 6.462668 7.439689 5.766417 9.210150 8.062077 9.523616 1.796151 1.819810 0.000000 2.375290 9.660508 11.846253 3.497773 2.696718 9.352602 10.346081 8.209081 7.357616 1.033471 9.552210 11.323197 3.567889 10.660435 6.014949 10.997174 9.942474 4.534769 4.044501 5.694706 5.310460 12.692474 12.092254 13.649917 13.379816 11.268739 9.486955 9.779338 9.369886 4.651004 3.793490 6.564000 5.979139 13.064381 12.042567 14.696650 14.245862 11.197232 11.987056 11.732890 0.000000 2.373795 8.904394 11.625994 2.689540 3.492733 8.994850 9.904050 8.007531 7.392805 1.033453 9.405651 10.770229 3.574570 10.386702 6.022754 10.292465 9.716688 4.041030 4.550526 5.313063 5.704453 12.175390 11.307209 13.041482 12.650578 11.127642 8.562742 9.822534 8.884660 3.764569 4.685068 5.972636 6.581607 12.647967 11.158817 14.116489 13.466419 11.222806 11.830414 11.511488 1.728131 0.000000 7.658767 2.129155 6.856731 6.878047 8.616088 7.514196 4.616609 5.752993 6.497499 8.968960 6.585846 4.092946 6.741488 5.953079 6.204601 2.772471 7.540832 5.692450 7.449217 5.368881 7.200834 5.132150 2.883155 5.182530 4.234817 8.762729 1.106513 7.356193 4.162736 5.426036 8.349546 4.807657 7.962914 6.121921 2.391325 6.212275 4.763114 9.456401 8.600381 9.351693 9.859926 9.003999 0.000000 8.169177 2.129121 6.896488 7.326387 9.368029 6.964409 4.628799 5.852105 6.773266 9.183570 6.597756 4.112180 7.214290 5.979905 6.558308 2.787278 7.201731 5.949113 8.044120 5.546439 7.743121 5.158116 2.900891 5.210470 4.259037 8.416780 1.106625 7.545830 4.166078 5.528767 9.042356 4.717532 8.566666 6.149587 2.400117 6.242266 4.786212 9.246378 8.329493 8.810020 10.155749 9.095478 1.811401 0.000000 6.392035 2.050912 6.830109 5.627114 7.566554 6.454158 4.472262 4.916709 5.579935 7.489438 5.980481 4.433614 5.449652 5.724445 5.089899 3.337429 6.731133 4.236964 6.320449 3.997768 6.155403 5.729716 3.977243 6.116640 5.385178 8.104930 1.099834 6.843575 3.701042 3.845015 7.293841 3.360342 7.047140 6.597621 3.693976 7.204525 6.074957 8.778493 8.166053 8.609317 8.435948 7.472799 1.803702 1.805535 0.000000 C17H18N4O5S 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 0 0 0 0 0 372.27069999999975 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,17,15,13,12,16,11,14,10,7,9,8,6,3,4,5,2,1/E:(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,21.2,22.1,23.1,24.1,25.1/rA:45SOO1O1O1O1NN2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s1;s8;s7;s1;s3s7s11;s9;s2s12;s6s11;s13;s13;s15s18;s15s19;s12;s16;s22;s23s24;s17;s2;s11;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2526670 0.0788294 0.0642134 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= 20503 NPrTT= 104816 LenC2= 15898 LenP2D= 47793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.20D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1649.11021198418 -1649.19464406942 -0.084432085237 -1648.42450694236 0.770137127056 -1648.13470816181 0.289798780557 -1649.74519753108 -1.610489369277 -1647.10569690541 2.639500625670 -1649.58498396151 -2.479287056100 -1649.14143954052 0.443544420993 -1649.91759356768 -0.776154027162 -1649.93125450407 -0.013660936385 -1649.93220575058 -0.000951246512 -1649.93309777166 -0.000892021085 -1649.93324176593 -0.000143994261 -1649.93332189266 -0.000080126732 -1649.93335238190 -0.000030489242 -1649.93336141946 -0.000009037563 -1649.93354374243 -0.000182322965 -1649.93355048494 -0.000006742514 -1649.93354435217 0.000006132775 -1649.93355265708 -0.000008304917 -1649.93355326502 -0.000000607933 -1649.93355328926 -0.000000024242 -1649.93355329027 -0.000000001008 -1649.93355329028 -0.000000000008 -1649.93355329026 0.000000000019 -1649.93355329 25 1.643127607625e+03 -8.835627094588e+03 3.058855983079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.13D+03 1.30D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 3.87D+02 2.91D+00. 135 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 8.45D-01 1.77D-01. 135 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 6.72D-04 2.33D-03. 114 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.59D-07 3.14D-05. 21 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.50D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.36D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 678 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.309 -8.914 288.607 10.185 -22.246 173.234 736.516 -23.252 568.246 11.274 -94.656 382.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6697.300S 2018-03-23T14:45:01.000+01:00 -88.32272 -18.81192 -18.78055 -18.78045 -18.77745 -18.75683 -14.07660 -14.07368 -14.04865 -14.04344 -10.02405 -10.01564 -9.98050 -9.97741 -9.97324 -9.96600 -9.96470 -9.96032 -9.95393 -9.95346 -9.94856 -9.94672 -9.91724 -9.91356 -9.90856 -9.90783 -9.90582 -7.91349 -5.93313 -5.93212 -5.93050 -0.99434 -0.98772 -0.98545 -0.97070 -0.96645 -0.89837 -0.87542 -0.83244 -0.82882 -0.78541 -0.77117 -0.72771 -0.72204 -0.70035 -0.69022 -0.68476 -0.65501 -0.64381 -0.61021 -0.59624 -0.58883 -0.55623 -0.55032 -0.52726 -0.51643 -0.50430 -0.49615 -0.49081 -0.48231 -0.47785 -0.46361 -0.45592 -0.44611 -0.43738 -0.43098 -0.42925 -0.42792 -0.41962 -0.41504 -0.40584 -0.40417 -0.39891 -0.39171 -0.39033 -0.38497 -0.38411 -0.38145 -0.36643 -0.35941 -0.35115 -0.34682 -0.34392 -0.34213 -0.33427 -0.32469 -0.32229 -0.29998 -0.28866 -0.28613 -0.27945 -0.27193 -0.26968 -0.26566 -0.25699 -0.25507 -0.24420 -0.22873 -0.22156 -0.22024 -0.21055 -0.19470 -0.14145 -0.09719 -0.08719 -0.07890 -0.07190 -0.05759 -0.03540 -0.02439 -0.01819 -0.00883 -0.00275 0.02035 0.04571 0.06538 0.07041 0.07555 0.08730 0.09245 0.09845 0.10498 0.11006 0.11399 0.11979 0.12286 0.12722 0.13068 0.13528 0.13795 0.13875 0.14548 0.15233 0.15476 0.16075 0.16204 0.17190 0.17608 0.18119 0.18713 0.19326 0.19714 0.20652 0.21539 0.21816 0.22165 0.23923 0.24222 0.24703 0.25180 0.25269 0.26380 0.26986 0.27283 0.27729 0.27980 0.28512 0.29257 0.29694 0.30039 0.30547 0.30836 0.31234 0.31721 0.32036 0.32877 0.33469 0.33583 0.34400 0.35240 0.35627 0.36396 0.36657 0.37306 0.37360 0.37718 0.38364 0.38612 0.39011 0.39270 0.39414 0.39825 0.40377 0.40941 0.41433 0.41568 0.42601 0.42794 0.42953 0.43443 0.44221 0.45017 0.46530 0.47047 0.47432 0.48275 0.48782 0.50388 0.51566 0.52352 0.52621 0.53203 0.54353 0.55324 0.55915 0.57156 0.57965 0.59057 0.59697 0.60344 0.60763 0.60873 0.61499 0.62045 0.62822 0.63524 0.64382 0.66044 0.68196 0.68497 0.69695 0.70672 0.70729 0.71980 0.73732 0.76292 0.76900 0.77266 0.77766 0.79655 0.79954 0.81157 0.81405 0.82847 0.84343 0.85429 0.86580 0.87235 0.88303 0.89837 0.90185 0.91847 0.92206 0.93375 0.94066 0.94839 0.95602 0.96925 0.98161 0.99901 1.01032 1.01238 1.02341 1.03182 1.03437 1.04021 1.05619 1.06986 1.08151 1.10086 1.11219 1.12958 1.15059 1.16628 1.17071 1.19006 1.22192 1.22784 1.24663 1.28309 1.32345 1.34576 1.35116 1.38600 1.41312 1.43031 1.46296 1.48679 1.50103 1.52191 1.63928 1.70396 1.77574 5.02204 5.04040 5.08321 7.33526 22.23846 22.28012 22.36718 22.49858 22.49987 22.50881 22.53778 22.54745 22.57936 22.59312 22.59677 22.62792 22.65883 22.67026 22.67138 22.73884 22.76894 31.36686 31.39832 31.50631 31.55021 41.41667 41.42613 41.50696 41.54234 41.54768 191.57464 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 41 42 43 44 45 S O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.950672 -0.315396 -0.254944 -0.537727 -0.534668 -0.178841 -0.435165 -0.102226 -0.089623 -0.717315 -0.336260 0.327991 -0.042711 0.148645 0.175340 0.168173 0.215124 -0.215268 -0.213241 -0.247629 -0.322861 -0.326156 -0.320733 -0.235618 -0.244764 -0.765308 -0.526006 0.280590 0.403435 0.282881 0.288962 0.280904 0.268805 0.303769 0.241966 0.229998 0.227755 0.241285 0.295607 0.252177 0.338675 0.338947 0.230044 0.228467 0.242249 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 23 24 25 26 27 S O O O O O N N N N C C C C C C C C C C C C C C C C C 0.950672 -0.315396 -0.254944 -0.537727 -0.534668 -0.178841 -0.031730 -0.102226 -0.089623 -0.039694 -0.055671 0.327991 -0.042711 0.148645 0.175340 0.168173 0.215124 0.067613 0.075720 0.033275 -0.054056 -0.022387 -0.078766 -0.005620 -0.017009 0.023761 0.174754 0.00000 5.91403291e-02 -1.42008563e-01 5.22060694e-01 4.26309383e+02 -8.91354717e+00 2.88607063e+02 1.01848637e+01 -2.22456746e+01 1.73234119e+02 -2.7297 -2.2539 -0.0019 -0.0012 -0.0009 3.2583 11.8878 14.0195 17.7432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6023 13.6650 17.5951 35.0656 37.5282 43.1511 46.0563 63.2832 82.8791 88.5871 101.4646 110.8240 120.5735 133.7901 139.5087 155.8917 185.0527 188.3986 192.5210 213.8216 233.7322 242.8042 266.4554 276.5064 294.5615 306.2792 315.3612 318.6555 332.8651 370.5430 393.8467 400.3020 415.0203 427.7851 459.1593 469.3212 479.2257 485.3395 515.0476 532.7577 552.0672 560.8103 574.0060 601.8351 614.5475 635.5753 684.1302 711.3769 735.8201 738.4367 755.3673 767.5710 791.4368 797.9751 807.8541 843.7359 848.3296 849.9034 855.4085 871.1429 885.2074 908.2581 937.1556 940.5721 950.7861 982.1896 984.3228 989.3188 992.5567 994.6693 1025.8945 1037.7821 1042.6082 1047.7377 1069.9661 1108.6692 1109.0610 1115.9304 1139.8335 1150.7383 1152.9871 1164.5387 1174.2821 1189.4200 1202.3430 1213.7913 1254.7335 1267.7009 1284.8396 1304.2840 1374.7627 1393.0257 1393.9825 1395.5240 1428.7422 1430.7587 1441.8115 1450.5516 1454.5212 1457.3142 1465.3617 1466.8830 1482.9307 1515.9686 1533.3969 1579.8907 1596.1405 1602.0330 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