Gaussian 09 GINC-KIMIK2021 CBGUSER 000132497 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.2564999999998 0 1 AuxInfo=1/0/N:23,15,16,17,18,12,14,13,19,20,22,21,24,8,10,11,5,6,9,7,4,2,3,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,22.1,23.1/rA:38SO1O1NN2N2N2NN2NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;;;s5s12;s4;s12;s12;s14s15;s14s16;s5;s6s8s13;s6s7s19;s9s10s19;s1;s7s9s11;s15;s16;s17;s18;s4;s23;s23;s23;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27160.inp" -scrdir="/scratch/" chk=000132497.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000132497 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 23 23 23 2 3 4 23 14 29 13 19 20 21 21 24 20 33 34 22 24 22 35 36 24 37 38 13 15 16 20 17 18 17 25 18 26 27 28 21 22 30 31 32 1.451 1.4494 1.7222 1.7789 1.4277 1.029 1.342 1.3467 1.3469 1.3383 1.3387 1.3461 1.4126 1.0129 1.0122 1.3452 1.3377 1.4191 1.0124 1.0126 1.4116 1.0107 1.0106 1.4439 1.3962 1.3965 1.3679 1.3948 1.3948 1.395 1.0874 1.3949 1.0875 1.087 1.0869 1.3964 1.3818 1.0911 1.0917 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 14 13 20 21 20 20 33 22 22 22 35 24 24 37 13 13 15 5 5 12 4 4 17 12 12 17 12 12 18 14 14 15 14 14 16 5 5 21 6 6 8 6 6 7 9 9 10 1 1 1 30 30 31 7 7 9 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 3 4 23 4 23 23 14 29 29 19 21 24 33 34 34 24 35 36 36 37 38 38 15 16 16 12 20 20 17 18 18 17 25 25 18 26 26 15 27 27 16 28 28 21 22 22 8 13 13 7 19 19 10 19 19 30 31 32 31 32 32 9 11 11 120.5544 108.4276 106.8582 110.9473 107.8685 100.1706 118.202 115.0939 113.9006 117.207 118.6823 117.429 116.6144 118.9523 117.4933 114.1879 117.0298 118.2288 118.47 119.4601 119.4627 121.0771 120.1046 120.1028 119.7926 114.8888 121.1279 123.9833 120.0084 119.9937 119.9979 120.1004 120.8371 119.0625 120.1028 120.8243 119.0726 120.0058 120.6318 119.3623 120.0005 120.8762 119.1185 122.2605 121.7238 116.0157 118.5617 121.5849 119.8534 119.76 119.1375 121.1025 117.4241 124.6466 117.9293 109.3556 109.0413 107.8706 111.1961 109.6028 109.7079 126.6183 116.6239 116.7577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 23 23 2 2 2 3 3 3 4 4 4 1 1 29 29 19 19 13 13 21 21 20 20 24 24 21 21 33 33 34 34 24 24 22 22 35 35 36 36 37 37 38 38 15 15 16 16 13 13 16 16 13 13 15 15 5 5 12 12 4 4 18 18 4 4 17 17 12 12 25 25 12 12 26 26 5 5 22 22 5 5 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 14 14 14 14 13 13 19 19 20 20 21 21 21 21 24 24 20 20 20 20 22 22 24 24 22 22 22 22 24 24 24 24 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 14 29 14 29 14 29 30 31 32 30 31 32 30 31 32 17 18 17 18 12 20 21 22 8 13 7 19 6 19 9 11 6 13 6 13 10 19 7 11 9 19 9 19 7 9 7 9 5 20 5 20 17 25 17 25 18 26 18 26 6 8 6 8 15 27 15 27 16 28 16 28 14 27 14 27 14 28 14 28 6 7 6 7 9 10 9 10 -169.0308 51.6139 -34.4994 -173.8547 79.2332 -60.1221 -177.6051 -55.8262 63.2589 51.4149 173.1937 -67.7211 -64.6546 57.1243 176.2094 -109.3579 70.6266 30.4604 -149.5551 179.9985 0.0022 0.0053 179.9917 179.9939 -0.0068 -179.9806 0.0139 179.9929 -0.0014 0.0133 -179.99 -0.3858 179.6148 149.762 -30.2373 -179.9896 0.0059 -0.0152 179.9882 -0.6 179.4042 -152.3972 27.607 179.9546 -0.0485 0.0494 -179.9536 -90.0006 89.9956 89.9875 -90.0162 179.9908 -0.0252 0.0027 179.9867 -179.9851 -0.174 0.0031 179.8142 -0.0016 179.9977 -179.9976 0.0018 179.9961 0.0682 0.0116 -179.9163 -179.9903 0.8102 -0.0058 -179.2052 -0.01 179.9188 -179.9943 -0.0655 -0.0015 179.212 -179.8159 -0.6024 -0.0137 179.9807 179.9992 -0.0064 -179.9831 0.0124 0.0041 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 201 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 12300 LenP2D= 38604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00271 0.00624 0.00771 0.01144 0.01452 0.01537 0.01539 0.01543 0.01551 0.01611 0.01984 0.02055 0.02146 0.02151 0.02158 0.02163 0.02174 0.02189 0.02253 0.02272 0.02295 0.02328 0.02398 0.02413 0.02462 0.02575 0.02753 0.03179 0.04089 0.04977 0.06272 0.06694 0.07611 0.08479 0.08972 0.12585 0.13390 0.15056 0.15675 0.15928 0.15969 0.15994 0.16001 0.16003 0.16008 0.16020 0.16053 0.16102 0.16119 0.16193 0.18180 0.19613 0.22020 0.22998 0.23182 0.24166 0.24588 0.24798 0.24986 0.24998 0.25004 0.25017 0.25117 0.25344 0.25464 0.25589 0.26213 0.27126 0.34415 0.34600 0.34677 0.34847 0.35148 0.35185 0.35255 0.35857 0.39338 0.40255 0.41916 0.42169 0.42353 0.42997 0.43433 0.44149 0.44875 0.45538 0.45598 0.45732 0.45866 0.45894 0.45985 0.46395 0.46682 0.46944 0.47096 0.47586 0.50786 0.52891 0.53624 0.54161 0.55215 0.56124 0.57054 0.57290 0.58014 0.62986 0.94110 RFO step: Lambda=-5.06778633D-08. 1 2 3 0.00121420 0.00000133 0.00000000 0.00000118 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.06604 3.06258 3.69255 3.64655 2.67815 1.95727 2.56088 2.58301 2.56463 2.60311 2.59318 2.58166 2.60700 1.92642 1.92011 2.55736 2.62605 2.58252 1.92205 1.92666 2.59488 1.92043 1.92139 2.80198 2.69222 2.69772 2.77543 2.69668 2.69155 2.65349 2.06818 2.65643 2.07051 2.07448 2.06693 2.73292 2.74632 2.07595 2.07571 2.07650 2.14016 1.82826 1.89195 1.86048 1.85878 1.86930 2.03826 1.81788 2.01901 2.07399 2.05937 2.01370 2.03860 2.13321 2.10182 2.02535 2.08995 2.06177 2.12999 2.08258 2.07192 2.12867 2.08145 2.14219 2.05847 2.05070 2.06857 2.16366 2.13060 2.07503 2.07672 2.11489 2.06520 2.10297 2.11808 2.09378 2.06815 2.10064 2.08897 2.09342 2.09652 2.07463 2.11174 2.13931 2.09770 2.04557 2.01469 2.14274 2.12510 2.08029 2.07813 2.12462 2.09259 2.11702 2.07356 1.85990 1.85834 1.83306 1.97581 1.96164 1.96272 2.24005 2.03534 2.00780 2.90951 0.65977 -1.08181 2.95163 0.90246 -1.34728 -2.89181 -0.77807 1.30690 1.05759 -3.11185 -1.02688 -0.92783 1.18591 -3.01231 -2.03261 1.15339 0.11665 -2.98054 -3.10204 0.06312 0.01215 3.11515 -3.06187 0.04154 -3.12447 0.03515 -3.11219 0.01088 -0.00362 3.13871 0.01672 -3.08712 3.01072 -0.09311 -3.12799 0.00699 -0.00540 3.13547 0.01666 -3.11848 3.10107 -0.03407 3.13838 -0.00258 0.00324 -3.13773 -0.58103 2.53560 2.50963 -0.65693 3.13558 -0.02308 0.04248 -3.11618 -3.09879 -0.04395 -0.00749 3.04735 -0.09435 3.00669 3.07245 -0.10970 -3.07679 0.04544 0.02036 -3.14059 3.11271 -0.00286 0.01413 -3.10144 -0.04937 3.11163 3.10966 -0.01252 -0.02043 3.09458 -3.07651 0.03850 -0.06529 3.09481 3.11381 -0.00928 -3.10532 0.02973 -0.00029 3.13476 -0.00009 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 0.00006 -0.00003 -0.00005 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00010 -0.00005 -0.00003 -0.00001 -0.00006 0.00004 0.00004 -0.00004 -0.00001 0.00113 0.00171 0.00110 0.00168 0.00109 0.00167 0.00202 0.00204 0.00205 0.00203 0.00205 0.00206 0.00213 0.00215 0.00216 0.00053 0.00041 0.00013 0.00001 0.00003 0.00000 0.00003 0.00005 0.00014 0.00017 0.00007 -0.00014 0.00004 0.00026 -0.00013 -0.00022 0.00017 0.00014 0.00000 -0.00003 0.00015 0.00012 -0.00006 0.00003 -0.00005 -0.00002 0.00004 0.00008 -0.00002 -0.00010 -0.00001 -0.00009 -0.00015 -0.00011 0.00017 0.00021 0.00032 0.00034 0.00002 0.00004 -0.00043 -0.00034 -0.00012 -0.00003 -0.00010 -0.00007 -0.00015 -0.00012 -0.00026 -0.00019 -0.00015 -0.00008 0.00016 0.00012 0.00005 0.00001 0.00011 0.00004 0.00009 0.00002 0.00008 0.00013 0.00000 0.00004 0.00004 -0.00018 0.00002 -0.00020 -0.00003 -0.00006 0.00000 -0.00004 3.06591 3.06257 3.69251 3.64638 2.67832 1.95731 2.56088 2.58296 2.56472 2.60311 2.59318 2.58170 2.60699 1.92643 1.92011 2.55741 2.62607 2.58251 1.92204 1.92664 2.59488 1.92043 1.92139 2.80201 2.69221 2.69772 2.77543 2.69661 2.69152 2.65351 2.06817 2.65643 2.07050 2.07448 2.06692 2.73296 2.74633 2.07596 2.07570 2.07649 2.14021 1.82828 1.89188 1.86030 1.85875 1.86955 2.03795 1.81802 2.01867 2.07400 2.05934 2.01368 2.03856 2.13324 2.10182 2.02530 2.08995 2.06178 2.12998 2.08258 2.07192 2.12866 2.08149 2.14215 2.05848 2.05084 2.06857 2.16352 2.13057 2.07499 2.07680 2.11487 2.06520 2.10299 2.11808 2.09377 2.06817 2.10061 2.08903 2.09339 2.09647 2.07464 2.11177 2.13932 2.09770 2.04556 2.01464 2.14274 2.12516 2.08028 2.07814 2.12463 2.09255 2.11705 2.07357 1.86000 1.85829 1.83303 1.97581 1.96159 1.96276 2.24009 2.03530 2.00779 2.91064 0.66147 -1.08071 2.95331 0.90356 -1.34561 -2.88978 -0.77602 1.30896 1.05962 -3.10981 -1.02483 -0.92570 1.18806 -3.01014 -2.03208 1.15380 0.11677 -2.98053 -3.10200 0.06312 0.01218 3.11520 -3.06173 0.04172 -3.12440 0.03501 -3.11215 0.01113 -0.00375 3.13848 0.01688 -3.08698 3.01072 -0.09315 -3.12783 0.00711 -0.00546 3.13550 0.01661 -3.11850 3.10112 -0.03399 3.13836 -0.00268 0.00323 -3.13781 -0.58118 2.53549 2.50980 -0.65672 3.13589 -0.02274 0.04250 -3.11614 -3.09922 -0.04429 -0.00761 3.04732 -0.09445 3.00662 3.07230 -0.10981 -3.07705 0.04525 0.02022 -3.14067 3.11287 -0.00275 0.01418 -3.10144 -0.04926 3.11168 3.10975 -0.01250 -0.02035 3.09470 -3.07652 0.03854 -0.06525 3.09463 3.11382 -0.00948 -3.10534 0.02967 -0.00029 3.13472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.006382 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.663619e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 23 23 23 2 3 4 23 14 29 13 19 20 21 21 24 20 33 34 22 24 22 35 36 24 37 38 13 15 16 20 17 18 17 25 18 26 27 28 21 22 30 31 32 1.6225 1.6206 1.954 1.9297 1.4172 1.0357 1.3552 1.3669 1.3571 1.3775 1.3723 1.3662 1.3796 1.0194 1.0161 1.3533 1.3896 1.3666 1.0171 1.0195 1.3732 1.0163 1.0168 1.4827 1.4247 1.4276 1.4687 1.427 1.4243 1.4042 1.0944 1.4057 1.0957 1.0978 1.0938 1.4462 1.4533 1.0985 1.0984 1.0988 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 14 13 20 21 20 20 33 22 22 22 35 24 24 37 13 13 15 5 5 12 4 4 17 12 12 17 12 12 18 14 14 15 14 14 16 5 5 21 6 6 8 6 6 7 9 9 10 1 1 1 30 30 31 7 7 9 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 3 4 23 4 23 23 14 29 29 19 21 24 33 34 34 24 35 36 36 37 38 38 15 16 16 12 20 20 17 18 18 17 25 25 18 26 26 15 27 27 16 28 28 21 22 22 8 13 13 7 19 19 10 19 19 30 31 32 31 32 32 9 11 11 122.622 104.7515 108.4007 106.5978 106.5002 107.103 116.7837 104.1571 115.6808 118.831 117.9933 115.3763 116.8034 122.224 120.4256 116.0442 119.7453 118.1308 122.0392 119.3228 118.7123 121.9639 119.2584 122.7384 117.9415 117.4965 118.5202 123.9683 122.0744 118.8904 118.9873 121.1742 118.3272 120.4914 121.3572 119.9649 118.4963 120.3575 119.689 119.9442 120.1217 118.8674 120.9938 122.5733 120.1892 117.2026 115.4333 122.7698 121.7595 119.1918 119.0681 121.7318 119.8965 121.2961 118.8063 106.5645 106.475 105.0265 113.2058 112.3939 112.4556 128.3453 116.6161 115.0385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 23 23 2 2 2 3 3 3 4 4 4 1 1 29 29 19 19 13 13 21 21 20 20 24 24 21 21 33 33 34 34 24 24 22 22 35 35 36 36 37 37 38 38 15 15 16 16 13 13 16 16 13 13 15 15 5 5 12 12 4 4 18 18 4 4 17 17 12 12 25 25 12 12 26 26 5 5 22 22 5 5 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 14 14 14 14 13 13 19 19 20 20 21 21 21 21 24 24 20 20 20 20 22 22 24 24 22 22 22 22 24 24 24 24 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 14 29 14 29 14 29 30 31 32 30 31 32 30 31 32 17 18 17 18 12 20 21 22 8 13 7 19 6 19 9 11 6 13 6 13 10 19 7 11 9 19 9 19 7 9 7 9 5 20 5 20 17 25 17 25 18 26 18 26 6 8 6 8 15 27 15 27 16 28 16 28 14 27 14 27 14 28 14 28 6 7 6 7 9 10 9 166.7024 37.8018 -61.9833 169.1161 51.7072 -77.1934 -165.6883 -44.5798 74.88 60.5955 -178.296 -58.8362 -53.1609 67.9476 -172.5926 -116.4597 66.0845 6.6833 -170.7725 -177.7337 3.6167 0.696 178.4848 -175.4321 2.3803 -179.0191 2.0141 -178.3151 0.6232 -0.2072 179.8346 0.9578 -176.8789 172.5016 -5.335 -179.2205 0.4005 -0.3097 179.6491 0.9545 -178.6758 177.6784 -1.9519 179.8159 -0.148 0.1854 -179.7785 -33.2904 145.2789 143.7913 -37.6393 179.6553 -1.3226 2.4338 -178.5441 -177.5475 -2.5179 -0.4294 174.6002 -5.4059 172.2705 176.0384 -6.2852 -176.2868 2.6038 1.1666 -179.9428 178.3449 -0.1641 0.8094 -177.6996 -2.8287 178.2835 178.1702 -0.7176 -1.1706 177.3062 -176.2712 2.2056 -3.7411 177.3193 178.4079 -0.5317 -177.9216 1.7034 -0.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2564999999998 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-0.11419 0.24253 0.26347 1.15960 0.83040 0.87879 0.72215 0.94430 1.15374 0.87814 -0.18049 0.26784 0.28052 1.15956 0.83047 0.87587 0.69744 0.94598 1.12102 0.92890 -0.06788 0.22300 0.29702 1.15913 0.83122 0.82328 0.77001 1.00078 0.96469 1.16636 0.19049 0.20306 0.50640 1.15959 0.83047 0.87828 0.70211 1.01320 1.04791 0.92902 0.07345 0.09851 0.30567 1.15914 0.83125 0.82509 0.76111 1.02127 0.94327 1.16290 0.19234 0.20285 0.50986 1.15909 0.83135 0.82253 0.73113 0.94479 0.99978 1.19714 0.19303 0.16716 0.54739 1.17425 0.81374 0.75565 0.41725 0.91885 0.79717 0.93127 -0.09104 0.19136 -0.23577 1.17415 0.81383 0.76377 0.34153 0.93154 0.90739 0.82949 -0.11886 0.15670 0.27490 1.17434 0.81404 0.75893 0.33459 0.81036 0.82490 0.95801 -0.09290 0.17373 -0.19977 1.17435 0.81395 0.75206 0.53779 0.91632 0.77697 0.94025 0.09402 0.23465 0.16386 1.17437 0.81393 0.75505 0.54597 0.91893 0.76443 0.94445 0.08137 0.21711 0.15859 1.17433 0.81402 0.75080 0.52523 0.92700 0.78848 0.92712 0.10758 0.25182 0.12179 1.17436 0.81398 0.75734 0.52770 0.92120 0.76993 0.94050 0.07917 0.20797 0.12906 1.17405 0.81399 0.76063 0.28019 0.89236 0.94822 0.87152 0.03073 0.10498 0.22499 1.17434 0.81399 0.77301 0.28594 0.88490 0.90577 0.79184 -0.00326 0.14947 0.18851 1.17423 0.81401 0.77948 0.25725 0.91138 0.92460 0.79835 -0.08316 0.29243 0.20436 1.17439 0.81390 0.77749 0.29800 0.91612 0.87765 0.76829 0.05148 0.03983 0.18511 1.17411 0.81424 0.73040 0.76197 0.97892 0.93223 0.87087 0.22177 0.19628 0.12309 1.17438 0.81428 0.78123 0.24668 0.86770 0.89412 0.78647 0.03594 0.29946 0.19119 0.51853 0.22463 0.51682 0.22669 0.51928 0.24648 0.51346 0.21524 0.48490 0.18913 0.50362 0.22393 0.50450 0.24221 0.50335 0.19840 0.49230 0.18518 0.49590 0.18493 0.49474 0.18834 0.49078 0.18085 0.49356 0.18614 0.49133 0.17913 0.8422 -0.5905 -5.9902 6.0779 -159.4630 -139.4393 -141.8779 -16.5499 27.3626 -0.6894 -12.5363 7.4874 5.0488 -16.5499 27.3626 -0.6894 610.4281 -16.5419 -4.2877 53.8283 34.1230 -162.3406 29.7933 -10.2772 -20.8674 12.8903 -15798.5017 -1117.6427 -521.7362 -422.7107 1033.8324 -149.5744 17.2483 26.0076 4.3001 -2776.2270 -2711.5328 -341.3957 -3.4093 31.1535 60.0797 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 0 332.2564999999998 AuxInfo=1/0/N:23,15,16,17,18,12,14,13,19,20,22,21,24,8,10,11,5,6,9,7,4,2,3,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,22.1,23.1/rA:38SO1O1NN2N2N2NN2NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;;;s5s12;s4;s12;s12;s14s15;s14s16;s5;s6s8s13;s6s7s19;s9s10s19;s1;s7s9s11;s15;s16;s17;s18;s4;s23;s23;s23;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622477 0.000000 1.620649 2.844994 0.000000 1.954014 2.839915 2.872952 0.000000 7.815937 9.158429 7.931705 6.468120 0.000000 8.946336 10.490818 8.605422 8.049434 2.852866 0.000000 11.031438 12.511433 10.823194 9.923803 3.715770 2.371606 0.000000 7.109794 8.715062 6.573240 6.575060 3.692967 2.313693 4.684491 0.000000 11.491220 12.804604 11.587998 10.088784 3.681027 4.197530 2.480548 6.305690 0.000000 10.052455 11.199222 10.403519 8.474794 2.799398 4.859305 4.201526 6.365431 2.354294 0.000000 13.138900 14.559139 13.031327 11.896261 5.457311 4.701272 2.330841 7.013491 2.330635 4.684477 0.000000 5.465291 6.885759 5.505117 4.279857 2.427013 3.847815 5.651641 3.026692 6.092490 5.027442 7.691875 0.000000 6.902847 8.351664 6.841478 5.761543 1.355159 2.481259 4.170583 2.488618 4.789312 4.154359 6.242700 1.482742 0.000000 2.884869 4.118342 3.391674 1.417217 5.087725 6.648658 8.510472 5.281215 8.737425 7.236144 10.499646 2.863505 4.345476 0.000000 5.132229 6.368769 5.590957 3.763239 2.891097 4.947207 6.476313 4.299414 6.460828 4.953258 8.318471 1.424662 2.508597 2.456312 0.000000 4.718127 6.208696 4.430150 3.735705 3.676040 4.484505 6.524281 3.062101 7.239738 6.299546 8.669322 1.427573 2.554594 2.452400 2.444093 0.000000 3.964957 5.057846 4.690321 2.488526 4.267905 6.236141 7.863553 5.255766 7.814896 6.158762 9.711993 2.464223 3.807550 1.427021 1.404167 2.821552 0.000000 3.427788 4.864754 3.231896 2.446964 4.833467 5.880821 7.903944 4.315651 8.467075 7.280373 10.012634 2.470336 3.841255 1.424310 2.827240 1.405723 2.456630 0.000000 9.126782 10.500373 9.162479 7.823103 1.366869 2.434091 2.462132 4.094103 2.446783 2.427687 4.091358 3.687150 2.343347 6.433959 4.238222 4.829284 5.625942 6.082864 0.000000 7.589815 9.136462 7.270091 6.724201 2.427786 1.357146 3.597883 1.379564 4.972050 5.011536 5.887786 2.605589 1.468695 5.333354 3.809872 3.172878 5.012662 4.554338 2.718283 0.000000 9.665494 11.140044 9.490718 8.556267 2.467453 1.377508 1.372251 3.576724 2.820380 3.722622 3.562370 4.281069 2.799184 7.141763 5.137855 5.184742 6.515593 6.554182 1.446201 2.343997 0.000000 10.207288 11.489001 10.371930 8.768159 2.445032 3.736165 2.835080 5.544483 1.353299 1.366613 3.553959 4.870109 3.679381 7.432214 5.144160 6.078143 6.481326 7.241720 1.453288 4.170001 2.474898 0.000000 1.929670 2.886629 2.850713 3.124034 7.655128 8.638914 10.712352 6.805294 11.232665 9.895736 12.811435 5.449697 6.744658 3.478047 5.009253 5.026337 4.037743 4.091359 8.897330 7.329376 9.377127 9.988916 0.000000 11.783061 13.192645 11.710785 10.526665 4.084592 3.584958 1.366158 5.868722 1.389643 3.593685 1.373153 6.332584 4.895130 9.131131 6.947631 7.345739 8.340353 8.673480 2.718391 4.657518 2.314373 2.326787 11.480031 0.000000 6.035497 7.181997 6.612256 4.657287 2.595361 4.972590 6.171500 4.761331 5.849935 4.199815 7.822885 2.169594 2.689139 3.451543 1.094433 3.431469 2.174627 3.921453 3.839136 4.038556 4.911298 4.529787 5.729485 6.472837 0.000000 5.400593 6.919522 4.804193 4.599876 3.998651 4.162837 6.287875 2.620857 7.302684 6.672620 8.491806 2.191103 2.793051 3.435007 3.441790 1.095666 3.915529 2.155507 4.941566 2.950197 5.026616 6.263609 5.775898 7.230312 4.342195 0.000000 4.178771 4.982727 5.216031 2.734940 4.934823 7.105138 8.580822 6.244835 8.292138 6.447906 10.299912 3.455789 4.679504 2.189355 2.171550 3.919302 1.097769 3.452362 6.260949 5.939152 7.266978 6.949504 4.132446 8.940900 2.507490 5.013242 0.000000 3.232891 4.627122 2.605248 2.652214 5.784047 6.556194 8.651447 4.819728 9.356101 8.255995 10.800077 3.464491 4.731533 2.174679 3.920178 2.180802 3.443159 1.093774 6.977156 5.255078 7.333215 8.168941 4.243469 9.487602 5.014152 2.492098 4.350196 0.000000 2.425064 2.801270 3.689799 1.035745 6.831903 8.664285 10.414919 7.334018 10.365687 8.584993 12.288680 4.831229 6.286150 2.086505 4.032568 4.530232 2.641200 3.353851 8.198663 7.367720 9.055900 9.021617 3.359871 10.916312 4.752631 5.472625 2.452492 3.671054 0.000000 2.477726 3.769669 3.037060 3.190130 6.729129 7.581835 9.668048 5.758107 10.276996 9.062590 11.786279 4.556792 5.772185 3.070349 4.240128 4.209824 3.502094 3.502997 7.928364 6.288026 8.345045 9.064878 1.098544 10.467117 4.965568 4.948356 3.794782 3.819440 3.589097 0.000000 2.476362 2.958105 3.754219 3.324029 7.876050 9.130714 11.075565 7.471883 11.382014 9.892749 13.077149 5.824328 7.117690 3.782883 5.124393 5.613539 4.058868 4.691702 9.135745 7.845299 9.744342 10.114238 1.098419 11.740337 5.694578 6.477913 3.858031 4.983648 3.215084 1.834191 0.000000 2.455720 3.174749 2.998164 4.040409 8.544600 9.280259 11.427966 7.312836 12.100824 10.869360 13.576482 6.317674 7.556321 4.454270 6.004717 5.787630 5.100304 4.875784 9.744235 7.989604 10.115087 10.890095 1.098837 12.266552 6.734240 6.412343 5.229685 4.857998 4.323270 1.825925 1.826479 0.000000 7.895422 9.514127 7.241089 7.496751 4.473948 2.442648 4.694551 1.019420 6.626960 7.004323 6.997122 4.044264 3.388310 6.240774 5.304109 4.015123 6.256449 5.222008 4.630254 2.052012 3.814495 6.043991 7.529253 5.985731 5.718435 3.441058 7.236573 5.617835 8.282666 6.480361 8.243483 7.934960 0.000000 6.149544 7.763809 5.593026 5.754874 4.051835 3.255927 5.614909 1.016078 7.051677 6.826101 7.933250 2.729325 2.724097 4.532451 3.925997 2.478337 4.666239 3.553799 4.719508 2.104880 4.428794 6.163110 5.847924 6.739597 4.557018 2.157306 5.668234 4.012752 6.548047 4.817915 6.565719 6.329092 1.766561 0.000000 10.924884 12.010977 11.333677 9.298012 3.816062 5.759414 4.796655 7.362448 2.562311 1.017103 4.803822 6.013357 5.170928 8.108978 5.854213 7.278827 6.994402 8.217502 3.355998 6.000764 4.540283 2.069155 10.776333 3.937109 5.049673 7.658955 7.188688 9.191376 9.341628 9.972753 10.715496 11.767751 7.972482 7.840345 0.000000 9.144377 10.243952 9.567079 7.526614 2.406428 4.935820 4.758839 6.096635 3.263814 1.019544 5.569156 4.331768 3.709678 6.328708 4.089254 5.612711 5.222089 6.478984 2.575194 4.806551 4.007226 2.054499 9.039661 4.380453 3.331546 6.106178 5.472764 7.474998 7.598817 8.254148 9.005874 10.040786 6.848149 6.418784 1.781629 0.000000 13.786666 15.160277 13.757858 12.463620 6.005066 5.602377 3.256685 7.906477 2.487108 4.747596 1.016250 8.337199 6.928379 11.086629 8.848000 9.376867 10.226304 10.684531 4.663426 6.723024 4.379114 3.832642 13.470244 2.070052 8.270518 9.262801 10.741133 11.504591 12.794293 12.467040 13.675013 14.274169 7.947221 8.796727 4.648277 5.713894 0.000000 13.522440 14.991482 13.311379 12.375903 6.027575 4.780623 2.495538 7.059662 3.259931 5.593073 1.016757 8.119053 6.642797 10.966921 8.863580 8.999998 10.260528 10.378146 4.676178 6.069978 3.857279 4.380650 13.170569 2.064172 8.443680 8.719997 10.909906 11.109626 12.830500 12.120441 13.501074 13.878558 6.896763 8.028162 5.783246 6.428395 1.777797 0.000000 0.7183207 0.0758503 0.0707794 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= 258 258 258 258 258 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 15576 NPrTT= 79946 LenC2= 12156 LenP2D= 37963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1487.95862930215 -1488.18415592166 -0.225526619512 -1488.40492302330 -0.220767101641 -1487.26386684679 1.141056176513 -1488.52494412292 -1.261077276136 -1488.62342174981 -0.098477626892 -1488.63006472676 -0.006642976948 -1488.63175613970 -0.001691412942 -1488.63195040725 -0.000194267550 -1488.63196201112 -0.000011603862 -1488.63180289020 0.000159120914 -1488.63180202709 0.000000863113 -1488.63180342205 -0.000001394960 -1488.63180350811 -0.000000086065 -1488.63180354493 -0.000000036811 -1488.63180354652 -0.000000001597 -1488.63180354662 -0.000000000100 -1488.63180354662 0.000000000002 -1488.63180355 18 1.485252446615e+03 -7.718021981713e+03 2.630411885054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31356818e-01 -2.32333077e-01 -2.35673050e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 7 7 7 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 0.046141458 -0.010495679 -0.105701246 -0.152967849 -0.085055839 0.017773155 0.069908712 0.095801797 0.131680293 0.035403068 -0.031587010 -0.010168770 -0.009368798 -0.013491551 -0.002211210 -0.016676994 0.040567830 0.000635126 0.027301102 0.025030972 0.000112911 0.017298638 -0.013308211 -0.001001975 -0.004588465 -0.031812865 0.001525563 0.014908532 0.027655057 -0.003916037 -0.027676614 -0.008204862 -0.001070735 -0.012405698 0.004042941 -0.000278263 -0.002970095 -0.058168828 -0.000874730 -0.014045833 -0.007321627 0.002310499 -0.001796031 -0.000867131 -0.010267012 -0.004686418 0.000771214 0.008631805 0.001663917 0.000662248 -0.012800453 0.000306018 -0.000134731 0.016614181 -0.019541916 0.003780560 -0.001368407 0.005428391 0.070316035 -0.002724085 0.007878619 0.011450882 0.003070660 0.011519054 -0.089416115 -0.001944515 -0.003762497 0.028686898 -0.034197779 0.045042673 0.037654727 0.003630395 0.004710683 0.000344175 -0.003744369 0.003786333 0.000885281 0.003194860 -0.004267028 -0.001335892 -0.005878410 -0.004763601 -0.001365685 0.002038351 -0.006349912 0.000011948 0.005137246 0.005137783 0.001529129 -0.001621205 -0.001382335 -0.002537715 -0.004117220 -0.003770299 0.004292872 0.000054206 0.004886930 0.005499555 -0.000008149 -0.007792224 -0.002693873 0.002429927 0.005943471 -0.003036260 -0.000292539 -0.009510873 0.001093256 0.005239041 0.002200296 -0.004777450 0.000173987 -0.001142198 0.005533949 -0.000065098 0.152967849 0.030970171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1488.73824101992 -1488.73826183365 -0.000020813730 -1488.73825969888 0.000002134770 -1488.73826211185 -0.000002412973 -1488.73826235063 -0.000000238780 -1488.73826237126 -0.000000020635 -1488.73826238499 -0.000000013731 -1488.73826238563 -0.000000000638 -1488.73826238562 0.000000000011 -1488.73826238567 -0.000000000053 -1488.73826239 10 1.482739690179e+03 -7.588057105264e+03 2.567428401237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.306412 -18.779644 -18.779038 -14.049296 -14.028559 -14.026448 -14.025381 -14.017531 -13.999479 -13.995433 -13.982800 -10.006371 -10.000265 -9.996889 -9.976979 -9.970583 -9.963568 -9.962215 -9.946531 -9.940780 -9.933834 -9.929254 -9.927850 -9.925577 -7.897821 -5.917822 -5.915516 -5.915287 -0.985921 -0.933053 -0.908294 -0.895302 -0.876814 -0.862820 -0.858911 -0.836214 -0.806739 -0.790636 -0.786250 -0.726189 -0.716382 -0.701118 -0.677610 -0.626385 -0.618899 -0.602281 -0.587584 -0.577587 -0.557720 -0.537218 -0.526960 -0.514493 -0.499065 -0.493613 -0.478539 -0.476356 -0.459957 -0.453172 -0.442181 -0.437529 -0.431980 -0.425954 -0.423659 -0.415618 -0.411335 -0.406728 -0.404145 -0.395355 -0.393319 -0.376265 -0.357345 -0.353503 -0.342344 -0.328429 -0.310077 -0.306036 -0.282240 -0.269593 -0.262338 -0.257582 -0.254549 -0.252874 -0.252656 -0.248968 -0.224670 -0.221967 -0.219009 -0.209429 -0.189741 -0.188224 -0.124921 -0.095073 -0.067056 -0.061295 -0.054333 -0.029330 -0.026291 -0.018832 0.010864 0.035449 0.047067 0.061269 0.062035 0.072283 0.073517 0.081182 0.087281 0.105800 0.106896 0.118050 0.122034 0.124124 0.132144 0.134043 0.144259 0.151192 0.156726 0.161277 0.172798 0.180574 0.188519 0.194081 0.199305 0.204907 0.207922 0.215433 0.218752 0.226017 0.227757 0.234652 0.242678 0.247746 0.256199 0.266374 0.275153 0.282088 0.295723 0.305748 0.308951 0.319248 0.323011 0.326991 0.332299 0.338393 0.344604 0.348082 0.350640 0.354981 0.360367 0.364111 0.369200 0.375049 0.383714 0.394447 0.402639 0.403725 0.409447 0.414259 0.416302 0.423847 0.428308 0.430208 0.441860 0.452353 0.456045 0.464099 0.466972 0.472802 0.481029 0.484083 0.491681 0.495792 0.510048 0.518583 0.534594 0.543054 0.548386 0.571012 0.578871 0.584735 0.590431 0.595804 0.599266 0.610092 0.614563 0.622561 0.631792 0.642100 0.644460 0.656230 0.670814 0.676075 0.689112 0.706265 0.713650 0.720908 0.725682 0.736538 0.742654 0.754904 0.760831 0.766535 0.788254 0.795689 0.813015 0.814711 0.822757 0.839349 0.848171 0.871365 0.883189 0.899175 0.903551 0.931006 0.932109 0.939091 0.953459 0.956349 0.972135 0.984581 0.996326 1.014071 1.027753 1.031542 1.041130 1.055861 1.064948 1.076425 1.094327 1.106620 1.127633 1.140086 1.184110 1.195049 1.210658 1.229229 1.311425 1.335590 1.358719 1.368541 1.394159 1.426151 1.458182 1.465980 1.491204 1.523881 1.534134 1.579037 5.052608 5.058603 5.072383 7.262438 22.274561 22.375690 22.460066 22.475871 22.493692 22.555165 22.559550 22.580986 22.613176 22.671068 22.686376 22.698810 22.763533 31.451356 31.463700 31.466930 31.485048 31.529742 31.550504 31.563337 31.595236 41.396628 41.421652 191.482256 121.098234 29.119132 29.118928 22.046723 22.045487 22.045517 22.045304 22.045709 22.045109 22.045904 22.045382 15.958246 15.956499 15.955581 15.954977 15.956418 15.954305 15.953989 15.952265 15.953872 15.954526 15.954225 15.954277 15.954156 18.406526 17.468365 17.475270 17.476932 2.596796 1.786759 1.844859 2.860055 1.939640 1.884392 1.984711 1.967391 1.990468 1.803028 1.954112 1.847125 1.734672 1.608177 1.824068 1.853207 1.861902 2.344114 1.633459 1.577968 1.726685 1.592911 1.414195 1.540277 1.369819 1.475571 1.573075 1.636997 1.602304 1.605351 1.830158 1.378266 1.664949 1.477253 1.723491 1.171669 1.565154 1.398298 1.680173 1.215095 2.257764 1.236959 1.146477 1.619153 1.336678 1.368315 1.466048 1.348529 1.570792 2.038056 1.943225 1.952111 2.052458 2.137190 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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-0.000031639 -0.000042782 -0.000062749 0.000003120 0.000003811 0.000028904 0.000032051 0.000010692 0.000038453 0.000019040 0.000016124 -0.000012057 0.000028896 0.000022915 -0.000005937 -0.000002592 -0.000000492 0.000037552 -0.000016239 -0.000009390 0.000006238 -0.000006082 0.000002121 0.000004665 0.000006871 -0.000002142 -0.000011642 -0.000003758 0.000017341 0.000015436 -0.000066907 -0.000038327 0.000058972 0.000009409 -0.000012802 0.000006047 0.000009661 -0.000000276 -0.000003199 0.000007054 -0.000004997 -0.000046678 -0.000005220 0.000011397 -0.000011845 0.000014110 0.000007721 -0.000030887 -0.000003083 0.000007712 -0.000049689 0.000022550 -0.000004438 0.000008123 -0.000016645 -0.000024833 -0.000026611 0.000006778 0.000006134 -0.000009565 0.000009664 -0.000013376 -0.000005984 -0.000025183 -0.000001907 -0.000002103 -0.000000809 0.000008186 0.000001640 -0.000003028 -0.000001903 0.000008179 0.000000239 0.000006275 0.000000458 -0.000003095 -0.000004630 0.000020336 -0.000000005 0.000005401 -0.000000429 -0.000007825 -0.000004436 -0.000002288 -0.000000912 0.000007220 0.000005928 -0.000005631 0.000010465 0.000004623 0.000002523 -0.000008344 0.000003141 0.000001393 -0.000002015 -0.000007134 0.000000706 0.000006278 0.000004852 0.000002798 0.000004985 0.000000396 -0.000000015 0.000003208 0.000000899 -0.000002034 -0.000002405 332.2564999999998 AuxInfo=1/0/N:23,15,16,17,18,12,14,13,19,20,22,21,24,8,10,11,5,6,9,7,4,2,3,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,22.1,23.1/rA:38SO1O1NN2N2N2NN2NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;;;s5s12;s4;s12;s12;s14s15;s14s16;s5;s6s8s13;s6s7s19;s9s10s19;s1;s7s9s11;s15;s16;s17;s18;s4;s23;s23;s23;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000132497 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H14N8O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2564999999998 0 1 AuxInfo=1/0/N:23,15,16,17,18,12,14,13,19,20,22,21,24,8,10,11,5,6,9,7,4,2,3,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,22.1,23.1/rA:38SO1O1NN2N2N2NN2NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;;;s5s12;s4;s12;s12;s14s15;s14s16;s5;s6s8s13;s6s7s19;s9s10s19;s1;s7s9s11;s15;s16;s17;s18;s4;s23;s23;s23;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28423.inp" -scrdir="/scratch/" chk=000132497-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 000132497 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000052 0.120614 0.027976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.486563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2049.1506617808 276 644 276 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2564999999998 AuxInfo=1/0/N:23,15,16,17,18,12,14,13,19,20,22,21,24,8,10,11,5,6,9,7,4,2,3,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,22.1,23.1/rA:38SO1O1NN2N2N2NN2NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;;;s5s12;s4;s12;s12;s14s15;s14s16;s5;s6s8s13;s6s7s19;s9s10s19;s1;s7s9s11;s15;s16;s17;s18;s4;s23;s23;s23;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622476 0.000000 1.620649 2.844994 0.000000 1.954015 2.839915 2.872953 0.000000 7.815938 9.158429 7.931706 6.468120 0.000000 8.946337 10.490818 8.605423 8.049435 2.852867 0.000000 11.031438 12.511433 10.823194 9.923803 3.715770 2.371606 0.000000 7.109794 8.715062 6.573239 6.575060 3.692967 2.313693 4.684491 0.000000 11.491221 12.804605 11.587999 10.088784 3.681027 4.197530 2.480549 6.305691 0.000000 10.052455 11.199222 10.403519 8.474794 2.799398 4.859306 4.201527 6.365432 2.354294 0.000000 13.138900 14.559139 13.031327 11.896261 5.457310 4.701271 2.330841 7.013491 2.330634 4.684477 0.000000 5.465291 6.885759 5.505117 4.279856 2.427014 3.847816 5.651641 3.026692 6.092490 5.027443 7.691875 0.000000 6.902847 8.351664 6.841478 5.761542 1.355159 2.481259 4.170583 2.488618 4.789313 4.154359 6.242700 1.482742 0.000000 2.884869 4.118341 3.391673 1.417217 5.087726 6.648658 8.510473 5.281215 8.737426 7.236144 10.499646 2.863505 4.345476 0.000000 5.132230 6.368770 5.590957 3.763239 2.891097 4.947208 6.476313 4.299414 6.460828 4.953257 8.318471 1.424662 2.508596 2.456312 0.000000 4.718127 6.208695 4.430150 3.735704 3.676040 4.484506 6.524281 3.062102 7.239739 6.299546 8.669322 1.427573 2.554594 2.452399 2.444093 0.000000 3.964958 5.057846 4.690322 2.488526 4.267905 6.236142 7.863553 5.255767 7.814896 6.158761 9.711993 2.464223 3.807550 1.427021 1.404167 2.821552 0.000000 3.427788 4.864754 3.231896 2.446963 4.833468 5.880821 7.903944 4.315652 8.467076 7.280373 10.012634 2.470336 3.841256 1.424309 2.827240 1.405723 2.456630 0.000000 9.126782 10.500373 9.162480 7.823103 1.366869 2.434091 2.462132 4.094104 2.446783 2.427687 4.091358 3.687150 2.343347 6.433959 4.238222 4.829285 5.625942 6.082864 0.000000 7.589816 9.136463 7.270091 6.724201 2.427786 1.357146 3.597883 1.379565 4.972050 5.011536 5.887786 2.605589 1.468695 5.333355 3.809872 3.172879 5.012662 4.554339 2.718283 0.000000 9.665495 11.140044 9.490719 8.556267 2.467453 1.377508 1.372250 3.576725 2.820380 3.722623 3.562370 4.281069 2.799184 7.141764 5.137856 5.184743 6.515594 6.554182 1.446202 2.343997 0.000000 10.207289 11.489002 10.371931 8.768159 2.445032 3.736165 2.835080 5.544484 1.353299 1.366614 3.553959 4.870110 3.679382 7.432215 5.144160 6.078143 6.481326 7.241721 1.453288 4.170002 2.474899 0.000000 1.929669 2.886629 2.850713 3.124034 7.655128 8.638914 10.712352 6.805294 11.232665 9.895736 12.811435 5.449697 6.744658 3.478046 5.009253 5.026336 4.037743 4.091358 8.897330 7.329377 9.377128 9.988917 0.000000 11.783062 13.192646 11.710785 10.526665 4.084592 3.584958 1.366158 5.868723 1.389644 3.593686 1.373152 6.332584 4.895131 9.131131 6.947631 7.345740 8.340354 8.673481 2.718391 4.657518 2.314373 2.326787 11.480031 0.000000 6.035498 7.181997 6.612256 4.657287 2.595361 4.972590 6.171499 4.761331 5.849935 4.199815 7.822884 2.169594 2.689138 3.451543 1.094432 3.431468 2.174627 3.921453 3.839135 4.038556 4.911298 4.529787 5.729486 6.472837 0.000000 5.400593 6.919522 4.804193 4.599876 3.998652 4.162838 6.287875 2.620858 7.302684 6.672620 8.491806 2.191103 2.793051 3.435007 3.441790 1.095667 3.915529 2.155508 4.941566 2.950198 5.026617 6.263609 5.775898 7.230312 4.342195 0.000000 4.178771 4.982726 5.216031 2.734940 4.934824 7.105138 8.580823 6.244835 8.292138 6.447906 10.299912 3.455789 4.679504 2.189355 2.171550 3.919301 1.097769 3.452362 6.260949 5.939153 7.266979 6.949505 4.132446 8.940901 2.507491 5.013242 0.000000 3.232891 4.627122 2.605248 2.652214 5.784048 6.556194 8.651447 4.819728 9.356101 8.255995 10.800077 3.464490 4.731533 2.174679 3.920178 2.180802 3.443159 1.093774 6.977156 5.255079 7.333215 8.168941 4.243468 9.487603 5.014151 2.492098 4.350197 0.000000 2.425065 2.801271 3.689800 1.035745 6.831903 8.664285 10.414919 7.334018 10.365688 8.584992 12.288680 4.831229 6.286150 2.086505 4.032568 4.530231 2.641200 3.353851 8.198663 7.367721 9.055901 9.021617 3.359871 10.916313 4.752631 5.472625 2.452492 3.671054 0.000000 2.477725 3.769668 3.037060 3.190130 6.729129 7.581835 9.668048 5.758107 10.276996 9.062590 11.786280 4.556792 5.772185 3.070348 4.240128 4.209824 3.502094 3.502996 7.928364 6.288026 8.345046 9.064879 1.098544 10.467118 4.965568 4.948356 3.794781 3.819440 3.589097 0.000000 2.476361 2.958105 3.754219 3.324029 7.876050 9.130715 11.075565 7.471883 11.382015 9.892749 13.077148 5.824328 7.117689 3.782883 5.124393 5.613538 4.058868 4.691702 9.135745 7.845300 9.744342 10.114239 1.098419 11.740338 5.694579 6.477912 3.858030 4.983647 3.215084 1.834191 0.000000 2.455720 3.174749 2.998164 4.040410 8.544601 9.280260 11.427966 7.312835 12.100824 10.869360 13.576482 6.317673 7.556320 4.454270 6.004717 5.787629 5.100304 4.875783 9.744235 7.989605 10.115087 10.890096 1.098837 12.266553 6.734240 6.412343 5.229685 4.857998 4.323271 1.825925 1.826479 0.000000 7.895422 9.514126 7.241089 7.496751 4.473948 2.442648 4.694551 1.019419 6.626960 7.004323 6.997123 4.044263 3.388309 6.240774 5.304109 4.015124 6.256449 5.222008 4.630255 2.052011 3.814495 6.043991 7.529252 5.985732 5.718434 3.441058 7.236572 5.617834 8.282666 6.480361 8.243482 7.934960 0.000000 6.149544 7.763808 5.593025 5.754874 4.051835 3.255928 5.614909 1.016078 7.051678 6.826101 7.933250 2.729325 2.724097 4.532451 3.925997 2.478337 4.666239 3.553799 4.719509 2.104880 4.428795 6.163110 5.847923 6.739597 4.557017 2.157305 5.668233 4.012751 6.548047 4.817915 6.565719 6.329092 1.766561 0.000000 10.924884 12.010976 11.333677 9.298011 3.816062 5.759414 4.796656 7.362448 2.562311 1.017103 4.803822 6.013357 5.170928 8.108978 5.854212 7.278826 6.994402 8.217502 3.355997 6.000764 4.540284 2.069155 10.776333 3.937110 5.049673 7.658955 7.188688 9.191376 9.341628 9.972753 10.715496 11.767751 7.972481 7.840345 0.000000 9.144378 10.243952 9.567079 7.526613 2.406428 4.935820 4.758840 6.096635 3.263815 1.019543 5.569157 4.331768 3.709678 6.328708 4.089253 5.612711 5.222088 6.478984 2.575194 4.806551 4.007226 2.054499 9.039661 4.380454 3.331545 6.106178 5.472764 7.474997 7.598816 8.254147 9.005873 10.040786 6.848149 6.418785 1.781629 0.000000 13.786666 15.160277 13.757858 12.463620 6.005065 5.602377 3.256684 7.906477 2.487107 4.747597 1.016250 8.337199 6.928379 11.086629 8.847999 9.376867 10.226304 10.684531 4.663425 6.723023 4.379114 3.832642 13.470244 2.070051 8.270518 9.262801 10.741134 11.504591 12.794293 12.467040 13.675013 14.274169 7.947221 8.796727 4.648278 5.713894 0.000000 13.522440 14.991482 13.311379 12.375903 6.027574 4.780623 2.495538 7.059662 3.259932 5.593074 1.016757 8.119054 6.642798 10.966922 8.863580 8.999998 10.260528 10.378146 4.676178 6.069977 3.857279 4.380650 13.170569 2.064172 8.443679 8.719997 10.909906 11.109626 12.830500 12.120441 13.501074 13.878558 6.896763 8.028162 5.783247 6.428396 1.777797 0.000000 C13H14N8O2S 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 0 332.2564999999998 AuxInfo=1/0/N:23,15,16,17,18,12,14,13,19,20,22,21,24,8,10,11,5,6,9,7,4,2,3,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,20.2,22.1,23.1/rA:38SO1O1NN2N2N2NN2NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;;;;s5s12;s4;s12;s12;s14s15;s14s16;s5;s6s8s13;s6s7s19;s9s10s19;s1;s7s9s11;s15;s16;s17;s18;s4;s23;s23;s23;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7183205 0.0758503 0.0707794 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= 15576 NPrTT= 79946 LenC2= 12156 LenP2D= 37963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1488.02356401862 -1488.16584462036 -0.142280601748 -1485.98264215828 2.183202462086 -1488.29653308626 -2.313890927981 -1488.29243575657 0.004097329685 -1488.66455197408 -0.372116217507 -1488.72911984720 -0.064567873121 -1488.73370664784 -0.004586800638 -1488.73747638401 -0.003769736168 -1488.73796780388 -0.000491419872 -1488.73817955484 -0.000211750965 -1488.73819662348 -0.000017068634 -1488.73820453683 -0.000007913349 -1488.73820781362 -0.000003276797 -1488.73827467546 -0.000066861834 -1488.73827403616 0.000000639297 -1488.73827504826 -0.000001012094 -1488.73827511115 -0.000000062890 -1488.73827521888 -0.000000107739 -1488.73827522950 -0.000000010615 -1488.73827523120 -0.000000001700 -1488.73827523132 -0.000000000119 -1488.73827523144 -0.000000000120 -1488.73827523138 0.000000000063 -1488.73827523 24 1.482739589164e+03 -7.588056392162e+03 2.567427865986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270993. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.23D+03 4.29D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 5.08D+02 2.46D+00. 114 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.98D+00 2.35D-01. 114 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.27D-03 4.72D-03. 101 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 9.35D-07 1.54D-04. 21 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.56D-10 1.94D-06. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.01D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 614.315 6.695 229.224 3.792 -6.168 127.696 1275.354 18.631 561.797 -12.237 -36.076 235.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3820.900S 2017-07-15T08:12:21.000+02:00 -88.30642 -18.77965 -18.77904 -14.04929 -14.02856 -14.02645 -14.02538 -14.01754 -13.99949 -13.99544 -13.98280 -10.00637 -10.00027 -9.99689 -9.97698 -9.97058 -9.96358 -9.96222 -9.94654 -9.94078 -9.93383 -9.92927 -9.92785 -9.92559 -7.89783 -5.91783 -5.91552 -5.91529 -0.98592 -0.93305 -0.90829 -0.89531 -0.87681 -0.86282 -0.85891 -0.83622 -0.80674 -0.79064 -0.78625 -0.72619 -0.71638 -0.70112 -0.67761 -0.62639 -0.61890 -0.60228 -0.58758 -0.57759 -0.55772 -0.53722 -0.52696 -0.51449 -0.49906 -0.49361 -0.47854 -0.47636 -0.45996 -0.45317 -0.44219 -0.43753 -0.43198 -0.42596 -0.42366 -0.41562 -0.41134 -0.40673 -0.40415 -0.39536 -0.39332 -0.37627 -0.35735 -0.35351 -0.34235 -0.32843 -0.31008 -0.30604 -0.28224 -0.26960 -0.26234 -0.25759 -0.25455 -0.25288 -0.25266 -0.24897 -0.22467 -0.22197 -0.21901 -0.20943 -0.18974 -0.18822 -0.12493 -0.09507 -0.06706 -0.06130 -0.05434 -0.02933 -0.02629 -0.01883 0.01086 0.03545 0.04707 0.06127 0.06203 0.07228 0.07352 0.08119 0.08728 0.10580 0.10689 0.11805 0.12203 0.12413 0.13214 0.13404 0.14425 0.15119 0.15671 0.16126 0.17279 0.18057 0.18852 0.19405 0.19930 0.20490 0.20791 0.21543 0.21874 0.22601 0.22775 0.23465 0.24266 0.24769 0.25616 0.26635 0.27512 0.28209 0.29572 0.30573 0.30893 0.31924 0.32298 0.32698 0.33228 0.33836 0.34459 0.34806 0.35063 0.35498 0.36037 0.36411 0.36918 0.37504 0.38371 0.39443 0.40262 0.40371 0.40943 0.41425 0.41630 0.42381 0.42829 0.43020 0.44184 0.45234 0.45602 0.46408 0.46694 0.47278 0.48102 0.48409 0.49167 0.49577 0.51005 0.51859 0.53458 0.54305 0.54838 0.57100 0.57882 0.58475 0.59041 0.59579 0.59926 0.61009 0.61456 0.62255 0.63179 0.64211 0.64444 0.65622 0.67078 0.67609 0.68911 0.70625 0.71365 0.72089 0.72567 0.73654 0.74265 0.75491 0.76083 0.76653 0.78824 0.79568 0.81302 0.81472 0.82276 0.83935 0.84818 0.87136 0.88318 0.89918 0.90356 0.93100 0.93211 0.93908 0.95346 0.95635 0.97213 0.98458 0.99632 1.01404 1.02774 1.03151 1.04109 1.05583 1.06494 1.07639 1.09433 1.10659 1.12763 1.14007 1.18412 1.19504 1.21065 1.22923 1.31144 1.33558 1.35871 1.36852 1.39414 1.42613 1.45816 1.46597 1.49118 1.52387 1.53412 1.57901 5.05262 5.05860 5.07237 7.26243 22.27456 22.37569 22.46007 22.47587 22.49368 22.55516 22.55955 22.58098 22.61317 22.67106 22.68637 22.69880 22.76353 31.45135 31.46370 31.46693 31.48505 31.52974 31.55050 31.56334 31.59523 41.39662 41.42165 191.48225 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 S O O N N N N 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 1.005576 -0.535868 -0.524603 -0.556584 -0.044816 -0.003035 -0.043875 -0.637643 -0.094112 -0.614180 -0.578883 0.331294 -0.020676 0.353525 -0.365964 -0.413424 -0.393028 -0.349142 -0.116133 0.060458 -0.026731 0.144045 -0.751281 -0.042822 0.258682 0.279076 0.229076 0.293958 0.292384 0.279381 0.267045 0.297911 0.337403 0.342049 0.328546 0.347407 0.329611 0.335371 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 S O O N N N N N N N N C C C C C C C C C C C C C 1.005576 -0.535868 -0.524603 -0.264200 -0.044816 -0.003035 -0.043875 0.041809 -0.094112 0.061773 0.086099 0.331294 -0.020676 0.353525 -0.107282 -0.134348 -0.163952 -0.055184 -0.116133 0.060458 -0.026731 0.144045 0.093056 -0.042822 0.00000 -1.14992974e+00 -1.10911486e+00 1.72352353e+00 6.14315400e+02 6.69457900e+00 2.29224241e+02 3.79171478e+00 -6.16797899e+00 1.27696165e+02 -8.4792 -2.5156 0.0004 0.0013 0.0016 3.7208 15.3993 21.7643 32.6447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4775 21.7023 32.6307 38.0250 66.6001 87.4560 106.8386 118.4676 141.3395 147.3581 155.8622 192.2202 203.4381 207.7900 235.1334 245.8829 250.2250 279.6771 292.4717 308.0003 327.8995 341.8931 372.2880 394.1315 410.6778 427.5119 440.6024 465.4247 470.5846 474.6779 483.9058 505.4327 534.9770 541.1973 547.3864 559.4068 562.8341 583.3260 586.5679 612.8162 628.5268 634.1380 662.3195 669.1025 715.2483 728.7909 752.0038 760.9149 771.8244 799.1746 811.1125 817.6765 820.6133 838.2305 866.3817 899.5772 915.6182 953.4346 960.9724 982.4121 993.3310 1006.5705 1014.8010 1032.9242 1053.0124 1115.0237 1133.4734 1178.8407 1186.2424 1224.9619 1232.3401 1247.3187 1286.8058 1291.0706 1309.8762 1324.0341 1356.7586 1374.4587 1405.9049 1406.8793 1409.1382 1416.5124 1424.8837 1452.7767 1472.8423 1493.8491 1506.8805 1532.3189 1552.4792 1558.4917 1596.0657 1604.7790 1610.3892 1620.0804 3030.3909 3118.2892 3137.3393 3160.2273 3175.9702 3181.0591 3185.2757 3397.0699 3526.1774 3531.2226 3555.7825 3687.7912 3689.0010 3717.3659 5.8394 6.2029 7.1526 5.1863 5.0249 5.3539 5.7969 5.7570 1.9705 5.7685 1.7856 6.7205 6.5841 6.5264 4.6075 5.5511 4.3644 8.6857 4.0346 4.0348 5.6890 4.7040 8.8706 2.9926 3.0618 3.6484 3.6888 2.5114 1.9217 2.8186 1.2403 4.2885 1.9261 2.3378 5.8203 1.1049 3.3653 5.4084 1.5076 1.0778 5.5607 5.4683 7.0409 8.1031 6.2195 4.9772 3.3372 7.4904 2.2840 6.3691 9.2383 7.3085 3.9994 1.6281 1.5629 2.0921 3.0451 1.3207 1.3718 2.8550 1.4812 2.5589 2.4165 1.8781 4.1587 1.4298 2.1739 3.4179 1.2093 1.3987 3.0951 3.1425 1.1369 5.6433 1.9825 2.6855 7.9797 3.6130 5.4219 1.1133 5.6231 1.0598 3.6846 4.9053 3.4862 2.8351 3.6565 3.3795 4.4815 3.9873 1.5699 4.3043 1.6018 2.1070 1.0240 1.0893 1.0899 1.0945 1.0955 1.1074 1.1081 1.0759 1.0442 1.0450 1.0440 1.1050 1.1045 1.1060 0.0005 0.0017 0.0045 0.0044 0.0131 0.0241 0.0390 0.0476 0.0232 0.0738 0.0256 0.1463 0.1606 0.1660 0.1501 0.1977 0.1610 0.4003 0.2033 0.2255 0.3604 0.3240 0.7244 0.2739 0.3042 0.3929 0.4219 0.3205 0.2507 0.3742 0.1711 0.6455 0.3248 0.4034 1.0275 0.2037 0.6281 1.0843 0.3056 0.2385 1.2943 1.2956 1.8198 2.1374 1.8746 1.5576 1.1119 2.5552 0.8016 2.3967 3.5810 2.8790 1.5868 0.6740 0.6912 0.9975 1.5041 0.7074 0.7464 1.6235 0.8611 1.5275 1.4662 1.1806 2.7169 1.0474 1.6456 2.7985 1.0026 1.2366 2.7694 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