Gaussian 09 GINC-KIMIK2133 CBGUSER 000032181 EM64L-G09RevD.01 1-May-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 322.27649999999977 0 1 AuxInfo=1/0/N:12,24,23,21,22,19,20,17,18,15,16,9,13,11,7,14,10,8,5,4,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:39SO1O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s5;s9;;s3s4s13;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s4;s5;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7665.inp" -scrdir="/scratch/" chk=000032181.chk nprocshared=8 mem=31GB #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 000032181 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 32 16 16 14 14 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 6 7 7 7 9 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 8 10 14 8 14 25 10 11 26 9 8 9 10 12 15 16 27 28 29 14 17 18 19 30 20 31 21 32 22 33 23 34 23 35 24 36 24 37 38 39 1.6622 1.6977 1.249 1.2416 1.3983 1.4012 1.0138 1.4078 1.3985 1.016 1.3311 1.3558 1.4243 1.4389 1.4794 1.3933 1.3932 1.0948 1.0957 1.0949 1.4541 1.3949 1.3948 1.3949 1.0792 1.3948 1.0865 1.3949 1.0869 1.3948 1.0851 1.3949 1.0862 1.3949 1.0861 1.3948 1.0862 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 14 10 10 11 1 8 8 9 1 1 4 6 6 7 2 2 5 5 5 15 9 9 9 27 27 28 14 14 17 3 3 4 11 11 19 11 11 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 14 25 25 11 26 26 9 9 10 10 4 7 7 7 12 12 5 7 7 15 16 16 27 28 29 28 29 29 17 18 18 4 13 13 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 23 35 35 24 36 36 24 37 37 20 38 38 22 39 39 95.0707 127.036 114.2662 118.2689 127.5947 117.8227 114.3799 108.04 109.0776 124.4104 126.512 117.238 110.5703 132.1917 117.2414 117.4661 125.2925 124.373 119.4409 116.1734 119.8909 119.8787 120.2304 110.5265 111.7998 110.9029 107.6114 108.5777 107.2748 120.0093 119.9934 119.9973 125.5408 118.8286 115.6176 119.886 125.2685 114.8455 119.8867 120.9639 119.149 120.0051 121.2435 118.7506 120.0027 122.5811 117.3688 119.9983 120.1053 119.8964 120.0013 120.004 119.9946 119.9921 120.0178 119.99 119.9965 120.0252 119.9759 119.9972 120.0013 120.0015 120.0063 119.9995 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 14 14 25 25 8 8 25 25 11 11 26 26 10 10 26 26 1 1 9 9 10 10 8 8 10 10 8 8 9 9 6 6 6 7 7 7 5 5 16 16 5 5 15 15 17 17 18 18 14 14 18 18 14 14 17 17 11 11 30 30 11 11 31 31 13 13 32 32 13 13 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 37 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 8 8 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 4 7 1 7 1 7 3 13 3 13 2 7 2 7 15 16 15 16 7 12 1 4 1 4 6 12 6 12 2 5 2 5 27 28 29 27 28 29 19 30 19 30 20 31 20 31 3 4 3 4 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 24 36 24 36 24 37 24 37 20 38 20 38 19 38 19 38 22 39 22 39 21 39 21 39 0.0055 -179.9834 -0.0029 1.6657 -178.3097 173.9553 -6.0201 -0.0035 178.6662 -172.0208 6.6489 -0.0016 178.685 174.5038 -6.8097 0.0016 179.9489 -174.6637 5.2836 -0.0071 -179.9929 -0.0005 179.9761 179.9818 -0.0416 0.0051 179.9897 -179.9768 0.0078 148.7776 -29.9775 -31.2431 150.0018 -109.6057 10.2427 129.9201 70.4097 -169.7419 -50.0645 179.9492 -0.0498 0.0021 -179.9968 -179.9515 -0.1767 -0.0044 179.7704 25.7539 -153.0105 -154.2413 26.9943 -179.9892 0.3326 0.006 -179.6722 179.9968 2.5677 0.0016 -177.4275 0.0006 -179.9999 179.9996 -0.0008 0.0041 179.9518 -179.7748 0.1729 -0.0071 -179.9533 179.6791 -0.2671 -0.0082 -179.4413 177.5525 -1.8806 -0.0008 -179.9919 179.9996 0.0085 -0.0015 179.9896 -179.9492 0.0419 0.0006 179.8815 179.9467 -0.1724 0.0071 -179.8738 179.4405 -0.4404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 15931 NPrTT= 81551 LenC2= 13474 LenP2D= 41830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.78D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.01033 0.01504 0.01558 0.01569 0.01631 0.01692 0.01709 0.01714 0.01916 0.01926 0.01950 0.02020 0.02066 0.02150 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02161 0.02164 0.02168 0.02172 0.02218 0.02365 0.03091 0.04787 0.05060 0.07491 0.07553 0.13584 0.14896 0.15922 0.15976 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16018 0.16030 0.16033 0.16211 0.16815 0.21681 0.21988 0.22001 0.22013 0.22073 0.23067 0.23367 0.23629 0.24602 0.24922 0.24960 0.25005 0.25195 0.25249 0.25970 0.26541 0.28733 0.29205 0.31395 0.34204 0.34252 0.34298 0.34748 0.35174 0.35181 0.35239 0.35259 0.35261 0.35268 0.35269 0.35283 0.35339 0.35437 0.37459 0.38328 0.40327 0.40938 0.42227 0.42420 0.42543 0.42915 0.44931 0.45011 0.45237 0.45440 0.46213 0.46449 0.46471 0.46519 0.46532 0.46567 0.46705 0.46897 0.49824 0.53080 0.56201 0.64975 0.83869 0.87375 RFO step: Lambda=-9.34822175D-07. 1 2 3 0.00191952 0.00000416 0.00000000 0.00000212 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.45043 3.40498 2.39427 2.39989 2.63881 2.65190 1.93565 2.66675 2.69909 1.93734 2.54554 2.65244 2.75233 2.82274 2.85051 2.68450 2.68814 2.08468 2.08050 2.08934 2.83151 2.68306 2.68735 2.66824 2.06188 2.66317 2.07599 2.66217 2.06875 2.66632 2.07424 2.67154 2.07049 2.67339 2.07016 2.67387 2.06925 2.67308 2.06927 2.06912 2.06994 1.59091 2.17198 2.02643 2.08171 2.24935 2.00891 2.01079 1.90666 1.94842 2.17617 2.15619 2.15221 1.93383 2.19552 2.04436 2.06567 2.17291 2.15314 2.15073 1.97924 2.15030 2.04209 2.09065 1.92556 1.91224 1.93680 1.91842 1.86899 1.90130 2.03683 2.16594 2.08039 2.09344 2.14982 2.03992 2.07962 2.08599 2.11748 2.09926 2.09397 2.08991 2.10286 2.06115 2.11918 2.09792 2.13038 2.05477 2.11710 2.07428 2.09179 2.09830 2.08601 2.09887 2.09564 2.09153 2.09602 2.09802 2.08844 2.09672 2.08141 2.10195 2.09981 2.09149 2.09771 2.09397 0.01165 -3.07503 0.00849 -0.07650 3.13203 2.98004 -0.09462 -0.00787 3.13018 -3.06189 0.07615 -0.09273 3.03562 2.85841 -0.29643 -0.06109 3.09838 -3.01205 0.14741 -0.02951 3.13435 -0.02534 3.05642 -3.09449 -0.01273 0.03711 -3.12826 3.10724 -0.05813 2.34963 -0.77874 -0.71116 2.44366 -2.14953 -0.03518 2.06504 1.01610 3.13045 -1.05251 -3.11753 0.03893 0.00572 -3.12100 3.12362 -0.02857 -0.00075 3.13025 0.13669 -3.00123 -2.99626 0.14900 3.14068 -0.00160 -0.00911 3.13179 3.14101 0.01552 0.00826 -3.11723 -0.00532 -3.13984 3.12112 -0.01340 -0.00477 3.13443 -3.13579 0.00340 0.00309 -3.13755 -3.13779 0.00475 -0.00141 -3.14078 3.12476 -0.01460 -0.00012 -3.13551 3.13433 -0.00106 0.00520 3.14059 -3.13398 0.00141 0.00386 -3.14069 -3.13868 -0.00005 -0.00469 3.13985 3.13466 -0.00398 -0.00018 0.00038 -0.00014 -0.00013 -0.00004 0.00010 0.00000 -0.00004 -0.00008 0.00000 -0.00011 -0.00027 -0.00004 0.00005 -0.00001 -0.00002 -0.00006 -0.00002 0.00000 0.00000 -0.00018 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00014 0.00006 -0.00008 -0.00011 0.00020 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00007 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00089 -0.00005 -0.00005 -0.00029 0.00032 -0.00009 0.00007 0.00000 -0.00005 -0.00005 -0.00005 -0.00016 0.00011 0.00002 0.00003 0.00005 0.00001 -0.00010 -0.00002 -0.00019 0.00000 0.00001 -0.00011 -0.00001 -0.00008 -0.00006 -0.00008 -0.00002 -0.00006 -0.00013 -0.00011 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00010 -0.00002 -0.00003 -0.00003 -0.00002 -0.00053 0.00007 0.00048 0.00001 -0.00014 0.00004 0.00028 0.00017 0.00010 -0.00027 -0.00005 -0.00035 0.00038 -0.00009 0.00002 0.00007 0.00002 -0.00017 0.00015 -0.00001 -0.00004 0.00005 -0.00005 0.00006 -0.00007 0.00008 -0.00007 0.00005 0.00003 -0.00017 0.00014 -0.00013 -0.00004 0.00017 -0.00004 -0.00029 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0.00061 0.00017 0.00054 0.00039 -0.00003 0.00059 0.00017 0.00007 -0.00023 -0.00013 -0.00043 0.00149 0.00146 -0.00090 -0.00038 -0.00053 0.00000 -0.00041 -0.00038 -0.00082 -0.00079 -0.00095 -0.00053 -0.00052 -0.00010 -0.00258 -0.00257 -0.00288 -0.00261 -0.00260 -0.00290 -0.00032 -0.00047 -0.00001 -0.00016 0.00030 0.00020 0.00002 -0.00009 -0.00048 -0.00086 -0.00070 -0.00109 0.00004 -0.00006 0.00025 0.00015 0.00008 0.00008 -0.00015 -0.00015 0.00010 0.00003 0.00025 0.00019 -0.00011 -0.00002 -0.00001 0.00009 -0.00019 -0.00021 -0.00009 -0.00011 -0.00001 -0.00006 -0.00001 -0.00006 -0.00019 -0.00011 -0.00012 -0.00004 0.00019 0.00012 0.00010 0.00002 0.00003 0.00005 0.00004 0.00007 0.00007 0.00005 0.00012 0.00010 -0.00159 0.00185 -0.00015 -0.00013 -0.00022 0.00054 -0.00008 0.00001 -0.00010 -0.00005 -0.00017 -0.00039 -0.00019 0.00024 0.00000 0.00000 -0.00004 -0.00005 -0.00008 0.00002 -0.00052 0.00001 -0.00002 -0.00014 -0.00002 -0.00009 -0.00007 -0.00014 -0.00003 -0.00010 -0.00013 -0.00009 -0.00003 -0.00008 -0.00003 -0.00006 -0.00004 -0.00010 -0.00004 -0.00003 -0.00003 0.00007 0.00005 -0.00015 0.00014 0.00007 -0.00018 0.00005 0.00044 0.00045 -0.00044 -0.00003 0.00000 -0.00081 0.00081 -0.00014 0.00007 0.00006 0.00007 -0.00015 0.00007 -0.00018 0.00006 0.00012 -0.00006 -0.00003 -0.00002 0.00015 0.00015 -0.00018 0.00014 -0.00027 0.00013 0.00008 -0.00016 0.00009 -0.00005 -0.00019 0.00024 -0.00011 -0.00008 0.00020 -0.00009 -0.00011 0.00019 -0.00010 -0.00025 0.00035 -0.00007 0.00011 -0.00004 -0.00001 0.00013 -0.00011 -0.00004 0.00018 -0.00013 -0.00003 0.00012 -0.00009 0.00012 -0.00007 -0.00005 0.00013 -0.00007 -0.00005 -0.00122 0.00113 0.00116 -0.00205 -0.00203 -0.00156 -0.00153 0.00126 0.00166 0.00077 0.00116 0.00075 0.00018 0.00040 -0.00018 -0.00014 -0.00023 0.00024 0.00015 0.00102 0.00112 -0.00082 -0.00083 -0.00045 -0.00045 -0.00014 -0.00025 -0.00053 -0.00064 -0.00127 -0.00069 -0.00086 -0.00029 -0.00369 -0.00357 -0.00383 -0.00358 -0.00345 -0.00371 0.00001 0.00004 0.00010 0.00014 0.00001 -0.00021 -0.00007 -0.00030 -0.00041 -0.00082 -0.00039 -0.00080 0.00008 0.00001 0.00006 -0.00001 -0.00001 -0.00009 0.00001 -0.00007 0.00003 -0.00002 -0.00001 -0.00006 -0.00009 -0.00013 0.00014 0.00009 -0.00007 -0.00007 0.00001 0.00001 -0.00008 -0.00001 0.00000 0.00006 -0.00019 -0.00018 -0.00013 -0.00012 0.00022 0.00021 0.00026 0.00025 0.00000 0.00004 0.00000 0.00004 0.00007 0.00003 0.00001 -0.00004 3.44884 3.40683 2.39412 2.39976 2.63860 2.65243 1.93557 2.66676 2.69899 1.93729 2.54537 2.65205 2.75213 2.82298 2.85051 2.68451 2.68810 2.08463 2.08041 2.08936 2.83099 2.68307 2.68733 2.66810 2.06186 2.66307 2.07592 2.66203 2.06872 2.66623 2.07411 2.67145 2.07046 2.67331 2.07013 2.67381 2.06921 2.67298 2.06923 2.06909 2.06991 1.59098 2.17203 2.02627 2.08185 2.24942 2.00873 2.01084 1.90710 1.94886 2.17573 2.15616 2.15221 1.93302 2.19632 2.04423 2.06575 2.17297 2.15321 2.15058 1.97931 2.15012 2.04216 2.09077 1.92549 1.91221 1.93678 1.91857 1.86914 1.90113 2.03697 2.16567 2.08052 2.09351 2.14966 2.04001 2.07957 2.08580 2.11772 2.09915 2.09388 2.09010 2.10277 2.06104 2.11937 2.09782 2.13014 2.05512 2.11703 2.07439 2.09174 2.09829 2.08614 2.09876 2.09560 2.09170 2.09588 2.09799 2.08856 2.09664 2.08153 2.10188 2.09975 2.09162 2.09764 2.09392 0.01043 -3.07390 0.00965 -0.07855 3.13001 2.97847 -0.09615 -0.00661 3.13183 -3.06113 0.07732 -0.09197 3.03580 2.85881 -0.29661 -0.06123 3.09814 -3.01181 0.14756 -0.02849 3.13547 -0.02616 3.05560 -3.09494 -0.01318 0.03697 -3.12851 3.10671 -0.05877 2.34836 -0.77943 -0.71202 2.44337 -2.15323 -0.03875 2.06121 1.01253 3.12700 -1.05622 -3.11752 0.03898 0.00582 -3.12087 3.12363 -0.02878 -0.00082 3.12996 0.13627 -3.00206 -2.99666 0.14820 3.14076 -0.00159 -0.00905 3.13178 3.14100 0.01542 0.00827 -3.11730 -0.00529 -3.13987 3.12112 -0.01346 -0.00486 3.13429 -3.13566 0.00349 0.00302 -3.13762 -3.13778 0.00476 -0.00149 -3.14079 3.12476 -0.01454 -0.00031 -3.13569 3.13419 -0.00118 0.00541 3.14080 -3.13371 0.00167 0.00386 -3.14065 -3.13868 0.00000 -0.00462 3.13988 3.13467 -0.00402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000050 0.008665 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245266e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 6 7 7 7 9 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 8 10 14 8 14 25 10 11 26 9 8 9 10 12 15 16 27 28 29 14 17 18 19 30 20 31 21 32 22 33 23 34 23 35 24 36 24 37 38 39 1.8259 1.8018 1.267 1.27 1.3964 1.4033 1.0243 1.4112 1.4283 1.0252 1.347 1.4036 1.4565 1.4937 1.5084 1.4206 1.4225 1.1032 1.101 1.1056 1.4984 1.4198 1.4221 1.412 1.0911 1.4093 1.0986 1.4088 1.0947 1.411 1.0976 1.4137 1.0957 1.4147 1.0955 1.415 1.095 1.4145 1.095 1.0949 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 14 10 10 11 1 8 8 9 1 1 4 6 6 7 2 2 5 5 5 15 9 9 9 27 27 28 14 14 17 3 3 4 11 11 19 11 11 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 8 14 25 25 11 26 26 9 9 10 10 4 7 7 7 12 12 5 7 7 15 16 16 27 28 29 28 29 29 17 18 18 4 13 13 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 23 35 35 24 36 36 24 37 37 20 38 38 22 39 39 91.1525 124.4451 116.1057 119.2733 128.8784 115.1019 115.2098 109.2434 111.6361 124.6853 123.5407 123.3127 110.8004 125.7938 117.1335 118.3544 124.4986 123.3657 123.2276 113.402 123.2034 117.0033 119.7855 110.3263 109.5635 110.9706 109.9174 107.0853 108.9366 116.7016 124.0991 119.1975 119.9451 123.1758 116.8787 119.1533 119.5183 121.3228 120.2789 119.9756 119.7428 120.485 118.0951 121.42 120.2021 122.0619 117.7299 121.3008 118.8474 119.8507 120.224 119.5194 120.2564 120.0714 119.8357 120.0928 120.2079 119.6586 120.1334 119.2561 120.4329 120.31 119.8338 120.1901 119.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 6 6 14 14 25 25 8 8 25 25 11 11 26 26 10 10 26 26 1 1 9 9 10 10 8 8 10 10 8 8 9 9 6 6 6 7 7 7 5 5 16 16 5 5 15 15 17 17 18 18 14 14 18 18 14 14 17 17 11 11 30 30 11 11 31 31 13 13 32 32 13 13 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 8 8 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 9 4 7 1 7 1 7 3 13 3 13 2 7 2 7 15 16 15 16 7 12 1 4 1 4 6 12 6 12 2 5 2 5 27 28 29 27 28 29 19 30 19 30 20 31 20 31 3 4 3 4 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 24 36 24 36 24 37 24 37 20 38 20 38 19 38 19 38 22 39 22 39 21 39 21 0.6678 -176.1865 0.4863 -4.383 179.4523 170.7436 -5.4211 -0.4508 179.346 -175.4335 4.3632 -5.3128 173.9282 163.7749 -16.984 -3.5 177.5239 -172.578 8.4459 -1.6909 179.5847 -1.4518 175.1202 -177.3013 -0.7294 2.1263 -179.2358 178.0317 -3.3304 134.6238 -44.6184 -40.7465 140.0113 -123.1592 -2.0157 118.3181 58.2183 179.3618 -60.3044 -178.6212 2.2308 0.3277 -178.8204 178.97 -1.6369 -0.0429 179.3502 7.8315 -171.9581 -171.6733 8.5371 179.9477 -0.0917 -0.5221 179.4385 179.9664 0.889 0.4732 -178.6042 -0.3049 -179.8998 178.8273 -0.7677 -0.2731 179.5893 -179.6676 0.1949 0.1772 -179.7685 -179.7821 0.2722 -0.081 -179.9534 179.0357 -0.8367 -0.0071 -179.6514 179.5839 -0.0605 0.2977 179.9425 -179.5638 0.081 0.221 -179.9483 -179.8334 -0.0027 -0.2687 179.9002 179.6031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.27649999999977 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0.88762 -0.13026 0.00644 0.23312 1.17419 0.81384 0.74508 0.59900 0.93776 0.86943 0.85573 0.00204 0.04914 0.27436 1.17438 0.81381 0.77386 0.30678 0.92329 0.87524 0.78119 -0.14791 0.10315 0.18635 1.17442 0.81383 0.78694 0.21675 0.86019 0.87915 0.79144 0.06806 0.08886 0.12092 1.17432 0.81404 0.76890 0.24806 0.90705 0.84206 0.86231 -0.09052 -0.11318 0.09023 1.17413 0.81429 0.72771 0.69508 0.87625 0.94412 0.94313 0.14764 0.20963 0.21730 1.17426 0.81381 0.75631 0.42976 0.92364 0.91136 0.81920 -0.12615 -0.13410 0.15750 1.17443 0.81392 0.79302 0.20988 0.84802 0.92578 0.75947 0.11460 0.04335 0.16930 1.17429 0.81405 0.75291 0.53105 0.87829 0.96200 0.81553 0.11239 0.09117 0.20794 1.17428 0.81407 0.74723 0.52301 0.89819 0.92003 0.83984 0.20421 0.09134 0.23234 1.17436 0.81398 0.75590 0.54727 0.90043 0.95900 0.76796 0.09146 0.13734 0.20191 1.17433 0.81392 0.75224 0.53913 0.91579 0.92849 0.79587 0.17353 0.02942 0.23206 1.17439 0.81406 0.75636 0.52931 0.90019 0.92033 0.80040 0.17386 -0.02752 0.20432 1.17438 0.81412 0.75710 0.50311 0.88811 0.92724 0.80914 0.06789 0.07899 0.19316 1.17438 0.81410 0.75746 0.51618 0.93017 0.91985 0.77502 0.16870 -0.05449 0.22302 1.17437 0.81408 0.75622 0.51125 0.90865 0.94006 0.77771 0.03281 0.11892 0.21299 1.17437 0.81415 0.75503 0.51373 0.88318 0.93878 0.80788 0.06403 0.13524 0.16414 1.17440 0.81411 0.75999 0.51251 0.90850 0.94543 0.76440 0.04709 0.10705 0.19595 0.49471 0.17452 0.50323 0.20034 0.50818 0.23604 0.50959 0.24283 0.51038 0.26047 0.50997 0.17015 0.52125 0.26914 0.51386 0.20757 0.52439 0.27863 0.51995 0.24310 0.51999 0.24725 0.51873 0.23648 0.51944 0.24096 0.52000 0.24446 0.51900 0.23675 1.9255 -6.9540 -0.5817 7.2391 -139.1594 -153.3384 -149.1023 -8.9427 5.6528 3.1952 8.0407 -6.1384 -1.9023 -8.9427 5.6528 3.1952 64.2628 -227.4485 6.4428 -18.5443 -89.5584 41.9971 0.0325 -16.2441 1.9745 13.6564 -6318.0330 -6098.6692 -330.2130 -158.3505 134.0114 -24.0298 111.8296 -5.2312 16.9601 -1936.3270 -1259.2912 -1074.1533 -76.1350 -9.0555 2.3696 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 0 322.27649999999977 AuxInfo=1/0/N:12,24,23,21,22,19,20,17,18,15,16,9,13,11,7,14,10,8,5,4,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:39SO1O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s5;s9;;s3s4s13;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s4;s5;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002333 0.000000 2.752868 6.294177 0.000000 2.821395 4.151331 2.315457 0.000000 4.709930 2.358686 5.223659 2.991085 0.000000 1.825889 4.387154 4.539054 3.966607 4.754588 0.000000 2.648204 2.431176 4.231098 2.492541 2.428399 2.392771 0.000000 1.801840 3.618649 2.827553 1.396400 3.003484 2.590916 1.403613 0.000000 2.601854 3.099031 4.953132 3.711407 3.705914 1.347043 1.456468 2.366211 0.000000 4.105059 1.266994 5.230957 3.071886 1.411182 3.789203 1.493731 2.566633 2.599359 0.000000 6.111082 3.006666 6.332957 4.095248 1.428298 6.159976 3.816093 4.365228 5.050008 2.561585 0.000000 4.051395 3.124472 6.460116 5.081654 4.340644 2.453543 2.623986 3.806692 1.508423 3.136982 5.484396 0.000000 4.697344 6.317616 2.437311 2.472996 4.840889 6.224272 4.961984 3.798739 6.158075 5.317320 5.468506 7.552356 0.000000 3.200358 5.538661 1.269966 1.403323 4.283522 4.766943 3.786432 2.477097 4.828987 4.475100 5.255880 6.282722 1.498372 0.000000 7.033527 2.934929 7.412835 5.111360 2.506052 6.879367 4.551693 5.298184 5.653095 3.094078 1.420578 5.818486 6.484407 6.316187 0.000000 6.805560 4.402060 6.608157 4.590080 2.430750 7.077251 4.819532 5.103034 6.090065 3.788999 1.422500 6.634916 5.453840 5.501820 2.459513 0.000000 5.496832 7.685176 2.843166 3.741274 6.254629 7.183287 6.219585 4.953310 7.305159 6.695012 6.864799 8.751505 1.419815 2.484526 7.868669 6.758652 0.000000 5.607301 6.058323 3.733247 2.936582 4.422186 6.902352 5.204557 4.326845 6.566019 5.152174 4.690213 7.820950 1.422085 2.580044 5.620015 4.517498 2.451147 0.000000 8.381939 4.297789 8.542427 6.285993 3.775014 8.282914 5.946095 6.619935 7.058155 4.501173 2.442533 7.173344 7.327414 7.380929 1.411972 2.815061 8.652009 6.268446 0.000000 8.195749 5.403545 7.864587 5.879193 3.732949 8.448245 6.155446 6.470139 7.411957 5.005406 2.455847 7.846011 6.448195 6.708770 2.838799 1.409286 7.671614 5.320203 2.440246 0.000000 6.887459 8.645274 4.250692 4.923144 7.126408 8.542292 7.412326 6.220961 8.581512 7.708256 7.507272 9.992668 2.455586 3.794652 8.439575 7.230240 1.408758 2.828374 9.033071 7.931993 0.000000 6.977018 7.240455 4.890785 4.344589 5.590174 8.309120 6.585999 5.736295 7.963868 6.416610 5.591349 9.191103 2.455988 3.858067 6.398001 5.199048 2.824575 1.410958 6.787752 5.691620 2.448349 0.000000 8.905993 5.369781 8.755292 6.626022 4.265146 8.989702 6.639609 7.133812 7.839526 5.301586 2.838670 8.089140 7.324721 7.565427 2.462999 2.448397 8.576025 6.149561 1.413718 1.414696 8.812485 6.477948 0.000000 7.531906 8.453895 5.101449 5.168427 6.847791 9.042383 7.572537 6.552435 8.873511 7.592069 6.961401 10.191837 2.838053 4.334309 7.795118 6.555989 2.446285 2.449505 8.199026 7.050357 1.414951 1.414531 7.866594 0.000000 3.727500 3.713822 3.226686 1.024302 2.389563 4.611050 2.678751 2.063468 4.078490 2.715517 3.272703 5.278860 2.620655 2.103388 4.230405 3.795069 4.016716 2.552401 5.343272 5.015777 4.993091 3.914895 5.685687 4.955496 0.000000 4.346227 3.214737 4.701314 2.682955 1.025197 4.596344 2.501476 2.749516 3.746460 2.066388 2.082893 4.570430 4.453334 3.839459 3.382998 2.538764 5.822705 4.176231 4.524258 3.944405 6.742202 5.386834 4.761159 6.562004 2.307074 0.000000 4.653118 2.643196 6.898766 5.338710 4.411242 3.197609 2.929606 4.188874 2.156010 3.078255 5.403673 1.103166 7.773255 6.600132 5.480342 6.687026 9.005154 7.929717 6.805604 7.804213 10.188182 9.253939 7.864230 10.302431 5.385640 4.868283 0.000000 4.321983 4.192347 6.943702 5.855122 5.398377 2.521474 3.508288 4.502669 2.144670 4.209848 6.571561 1.100951 8.297035 6.944233 6.914666 7.690113 9.415091 8.692991 8.262054 8.916482 10.709607 10.082964 9.178492 11.013293 6.176361 5.546037 1.804595 0.000000 4.654418 3.182334 6.917335 5.400638 4.128952 3.178588 2.954065 4.214938 2.165988 3.155161 5.149551 1.105631 7.853675 6.652148 5.507162 6.215734 9.110463 8.001445 6.793591 7.375812 10.308879 9.345721 7.636247 10.417478 5.501982 4.320790 1.776534 1.795706 0.000000 6.844584 2.222876 7.520223 5.210277 2.751616 6.497875 4.280025 5.195126 5.223183 2.801568 2.176213 5.228215 6.823431 6.496996 1.091099 3.445390 8.212645 6.099294 2.187682 3.929735 8.878155 6.972776 3.455893 8.333010 4.403739 3.751522 4.725537 6.303071 5.017950 0.000000 6.428639 4.904464 6.050465 4.269236 2.639659 6.870053 4.777706 4.842317 6.037282 4.046582 2.189043 6.740375 4.977734 5.019307 3.455233 1.098566 6.220029 4.172220 3.913602 2.174644 6.725983 4.896602 3.441767 6.157592 3.637724 2.298856 6.957738 7.738807 6.324219 4.352905 0.000000 5.201411 8.095004 2.468454 4.023112 6.792161 6.980932 6.387695 5.029821 7.303677 7.082846 7.566015 8.793574 2.162937 2.635160 8.602134 7.544051 1.094737 3.432706 9.485476 8.551341 2.188832 3.919028 9.475469 3.447872 4.530780 6.306522 9.117582 9.346530 9.224010 8.869412 6.957944 0.000000 5.480198 5.151747 4.118355 2.667113 3.446922 6.533709 4.576780 3.952671 6.005057 4.284769 3.604251 7.141109 2.210056 2.861725 4.529917 3.500513 3.461569 1.097641 5.203357 4.354937 3.925259 2.153341 5.141961 3.427566 1.961576 3.317708 7.199805 8.082349 7.239244 5.045498 3.290225 4.358176 0.000000 9.154527 4.728397 9.415109 7.138463 4.664431 8.945666 6.656768 7.415561 7.680364 5.177190 3.431053 7.651974 8.204040 8.256785 2.164935 3.910699 9.514094 7.137878 1.095654 3.434678 9.865688 7.603312 2.177385 8.999653 6.191084 5.494241 7.151505 8.717848 7.299401 2.508002 5.009234 10.350761 6.094453 0.000000 8.843793 6.435541 8.291917 6.487130 4.599646 9.211552 6.982584 7.171179 8.247573 5.940559 3.445131 8.744314 6.758966 7.158341 3.934239 2.169684 7.871399 5.598612 3.437079 1.095480 8.001172 5.781583 2.182478 7.054813 5.677929 4.625858 8.777860 9.794214 8.240058 5.025112 2.494058 8.778387 4.761343 4.345875 0.000000 7.609607 9.682729 4.893911 5.879542 8.195496 9.330090 8.367151 7.121636 9.473098 8.742468 8.599795 10.913623 3.445725 4.656573 9.532633 8.301242 2.172221 3.923372 10.113157 8.978725 1.094999 3.441647 9.868580 2.180556 6.029175 7.784068 11.131926 11.580864 11.265292 9.961465 7.765815 2.524282 5.020207 10.935857 8.998385 0.000000 7.752592 7.356550 5.859732 5.004078 5.697181 8.947729 7.032595 6.357493 8.460528 6.634855 5.419690 9.580534 3.445900 4.747721 6.088163 4.904445 3.919577 2.172302 6.259417 5.137164 3.441992 1.095011 5.829141 2.180623 4.391965 5.601515 9.573771 10.533959 9.657558 6.752050 4.745708 5.013985 2.463663 7.028551 5.158901 4.348681 0.000000 9.991254 6.384206 9.751810 7.661498 5.359960 10.082225 7.731474 8.215155 8.923120 6.380938 3.933594 9.129702 8.195344 8.543974 3.453262 3.441389 9.386462 6.947559 2.183029 2.182597 9.500107 7.102914 1.094933 8.451851 6.707542 5.835535 8.872061 10.215561 8.651799 4.360356 4.346365 10.329733 5.997262 2.513693 2.519266 10.526793 6.333516 0.000000 8.626547 9.377221 6.171721 6.242247 7.761518 10.132788 8.618023 7.631427 9.939374 8.559511 7.740434 11.235804 3.933414 5.429479 8.501197 7.237803 3.439347 3.440812 8.759371 7.558920 2.181900 2.179224 8.327341 1.095364 5.973567 7.505068 11.316871 12.076075 11.441061 9.085636 6.876716 4.357419 4.324076 9.515748 7.459496 2.514812 2.511530 8.795644 0.000000 0.2082968 0.1910892 0.1040743 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= 270 270 270 270 270 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 81551 LenC2= 13421 LenP2D= 41518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.57D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 271 271 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1405.73668609355 -1405.21594488641 0.520741207141 -1405.97599959779 -0.760054711375 -1405.96812509096 0.007874506826 -1406.20287259040 -0.234747499443 -1406.26441394365 -0.061541353250 -1406.26825023082 -0.003836287164 -1406.26967535629 -0.001425125475 -1406.26992789983 -0.000252543544 -1406.26994435768 -0.000016457846 -1406.26998830182 -0.000043944140 -1406.26998759554 0.000000706284 -1406.26998892214 -0.000001326604 -1406.26998905659 -0.000000134449 -1406.26998914542 -0.000000088833 -1406.26998915433 -0.000000008913 -1406.26998915484 -0.000000000502 -1406.26998915482 0.000000000022 -1406.26998915489 -0.000000000079 -1406.26998915 19 1.402277313039e+03 -7.421690392722e+03 2.549387390576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115423. IVT= 254372 IEndB= 254372 NGot= 4160749568 MDV= 3408492826 LenX= 3408492826 LenY= 3408415101 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57541449e-01 -2.73593070e+00 -2.28871112e-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 16 8 8 7 7 7 6 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 0.090547768 0.037522932 -0.010202921 -0.026848168 -0.003707136 0.012258836 0.002913750 0.040296808 -0.004904578 -0.012819122 -0.001071762 0.001020427 0.008131362 0.010805296 -0.001004970 -0.038267408 0.025564259 -0.001798494 -0.005616187 -0.006029038 -0.007192142 0.048606672 -0.028511802 -0.002942467 -0.034164239 0.015013696 0.003601585 -0.001333225 -0.009453696 -0.000902132 -0.006814733 0.012430876 0.006862468 -0.013325807 0.004423639 -0.000800303 -0.010462410 -0.010599285 0.001103885 -0.003937132 -0.010452735 0.004948877 -0.025856933 -0.007721528 0.013924020 0.010029541 -0.007372773 -0.007019552 0.014311834 0.005997495 0.005295077 -0.003190664 -0.015524423 -0.002899217 -0.001212476 -0.004621478 0.000006924 0.005223284 -0.005776162 -0.004324998 0.008456384 0.001983588 0.002995171 -0.005717799 -0.009413388 -0.003778181 -0.007619179 -0.015602617 0.001265546 0.005931639 -0.012198721 0.001115096 0.003962638 -0.008016034 0.007557467 -0.000252394 0.004404998 -0.009049357 -0.004510137 -0.003666997 0.004137359 0.004506242 0.004223647 -0.001251755 -0.005739954 -0.005189856 -0.000300820 0.005231726 0.012217616 -0.000721880 0.007003240 0.002151170 -0.004302276 -0.001871344 0.006913866 -0.000565971 -0.006809958 0.001980887 -0.003225720 -0.005096612 0.000470235 0.003043107 0.003175471 -0.004584138 -0.002908497 0.005490536 0.000371910 0.002225659 -0.002726289 -0.005372811 -0.001732108 -0.002330883 -0.006211540 0.000001783 0.003000966 -0.005674994 0.000465052 0.090547768 0.014260748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1406.31706083970 -1406.31718446029 -0.000123620594 -1406.31716792718 0.000016533112 -1406.31718588168 -0.000017954500 -1406.31738009902 -0.000194217341 -1406.31738041520 -0.000000316181 -1406.31738045340 -0.000000038202 -1406.31738072899 -0.000000275589 -1406.31738076494 -0.000000035946 -1406.31738076688 -0.000000001944 -1406.31738076704 -0.000000000164 -1406.31738076708 -0.000000000033 -1406.31738076711 -0.000000000030 -1406.31738077 13 1.400300687078e+03 -7.343098476200e+03 2.511524897249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115423. IVT= 254372 IEndB= 254372 NGot= 4160749568 MDV= 3408492826 LenX= 3408492826 LenY= 3408415101 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.139299 -18.770889 -18.758933 -14.080332 -14.064390 -14.018761 -10.036984 -10.031492 -10.001237 -9.972734 -9.957275 -9.950319 -9.944049 -9.937212 -9.936552 -9.935973 -9.932643 -9.931833 -9.927421 -9.924745 -9.920175 -9.917943 -9.914914 -9.892344 -7.738280 -5.761190 -5.756000 -5.748963 -0.987004 -0.971657 -0.903797 -0.882031 -0.867011 -0.807449 -0.787403 -0.743692 -0.720310 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0.311403 0.319288 0.323436 0.326116 0.334257 0.341197 0.342684 0.345857 0.349349 0.351742 0.355271 0.358496 0.359771 0.364877 0.371842 0.376761 0.382654 0.386303 0.390640 0.392819 0.394810 0.403711 0.405905 0.412265 0.417527 0.425614 0.426787 0.436862 0.443062 0.445149 0.454384 0.461065 0.470377 0.482647 0.486058 0.491277 0.500748 0.501738 0.512575 0.529014 0.530331 0.543583 0.558004 0.569544 0.576860 0.581083 0.585897 0.595523 0.600377 0.605254 0.609453 0.620640 0.636595 0.641852 0.650769 0.659549 0.679539 0.688950 0.695634 0.714799 0.719422 0.735157 0.748513 0.766755 0.797434 0.817041 0.826550 0.848904 0.861900 0.882527 0.892774 0.895422 0.897102 0.902567 0.913114 0.920613 0.935543 0.955579 0.959905 0.980258 0.985597 0.997815 1.017631 1.022902 1.045958 1.076128 1.089683 1.103540 1.111107 1.120158 1.130744 1.135368 1.143087 1.158410 1.166817 1.189856 1.221265 1.269670 1.280746 1.294970 1.310064 1.340267 1.369627 1.416716 1.456221 1.467130 1.491731 1.677257 1.709881 5.071191 5.124512 5.219950 7.408549 22.259412 22.283006 22.366958 22.470709 22.526999 22.529319 22.543291 22.564748 22.573888 22.582424 22.618163 22.635182 22.643162 22.654012 22.663574 22.720943 22.750380 22.755921 31.472849 31.485982 31.503245 41.530412 41.548141 191.660518 121.096051 29.117152 29.116968 22.043904 22.044580 22.047069 15.956475 15.956449 15.954726 15.957202 15.954872 15.953743 15.954525 15.952035 15.955881 15.955709 15.955453 15.954504 15.954837 15.956105 15.955774 15.956161 15.954525 15.955395 18.395488 17.457108 17.462818 17.474298 2.400532 2.452092 2.132620 2.093180 1.924008 1.512889 1.554661 1.794527 1.788003 1.822793 1.626239 1.614882 1.743868 1.638521 1.873550 1.727244 1.506644 1.457875 1.548631 1.674023 1.606955 1.388130 1.455078 1.370780 1.475972 1.427125 1.433543 1.562958 1.402296 1.306975 1.431094 1.486780 1.316730 1.215664 1.544924 1.380010 1.313011 2.058039 1.466025 1.916600 1.068843 1.327281 1.187563 1.454898 1.441219 1.345662 1.416728 1.919334 1.374217 1.659354 1.560261 1.254301 1.302261 2.174533 1.137320 1.960542 2.087275 2.046382 1.940960 1.596136 1.812728 1.854447 1.421372 1.801495 1.383603 2.179975 2.094292 1.938260 2.050031 1.760687 2.020291 1.462947 1.375749 1.696416 1.351982 1.743182 1.490918 1.494477 1.224884 1.190532 1.404398 1.477876 1.404721 1.341147 2.025332 1.681944 1.427106 1.350757 1.395715 1.757527 1.132949 1.618705 1.223015 1.397064 1.089469 1.394980 1.429086 1.194175 1.411978 1.347150 1.421263 1.398564 1.671826 1.814879 1.390509 1.348237 1.361117 1.499258 1.567884 1.568578 1.454953 1.559818 1.374661 1.976568 1.759769 1.829860 1.478372 1.674786 1.811244 1.745461 1.888791 1.820136 1.864395 1.814656 1.713799 1.734881 1.727448 1.732959 1.738045 1.593105 1.840024 1.901661 2.006495 1.901154 1.998463 1.870766 2.224830 2.283816 2.006038 2.164421 2.252064 1.766928 1.946137 2.371785 1.804665 2.010333 1.942336 2.492668 2.661809 2.044414 2.431587 2.458404 2.371477 2.358176 2.417232 2.159810 2.158374 2.492631 2.118333 2.217883 2.346571 3.294336 2.454045 2.896879 2.441242 2.039391 2.017513 2.245519 2.350407 2.533988 2.520082 2.837764 2.263548 2.490951 2.381624 2.638336 2.458356 2.568768 2.875569 2.609711 2.514977 2.797029 2.720182 2.828746 2.967589 2.902211 2.876661 2.872818 2.795601 2.875061 2.801600 2.876039 2.730942 2.869805 3.003262 2.923164 2.919721 2.911536 2.964926 2.773750 2.796438 2.748834 2.796444 2.685299 2.752184 2.851635 2.859482 2.906211 2.693682 2.807011 2.774094 2.768058 2.711064 2.875495 3.795224 3.305414 3.602139 3.589937 2.958079 3.368496 5.156488 5.138933 13.830144 13.873893 13.848518 29.765419 57.410374 57.410013 57.409951 57.408181 57.405663 57.408151 57.405577 57.405269 57.409636 57.397540 57.392038 57.388841 57.390811 57.396065 57.396992 57.394574 57.381228 57.381454 80.072845 80.070812 80.067521 105.844480 105.843780 495.261422 1.400300687079D+03 PT5524.100S Mon May 1 00:57:38 2017 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 S O O N N N C 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 0.586381 -0.237553 -0.201763 -0.423900 -0.501984 -0.427399 0.047698 -0.320586 0.209851 0.199449 0.496733 -0.749278 0.274401 0.148213 -0.339623 -0.444544 -0.349619 -0.354779 -0.245711 -0.213238 -0.224379 -0.247061 -0.250512 -0.229425 0.330768 0.296430 0.255779 0.247581 0.229145 0.319882 0.209610 0.278570 0.196980 0.236950 0.232759 0.244785 0.239594 0.235544 0.244254 0.00000 -14.01876 -10.03698 -10.03149 -10.00124 -9.97273 -9.95728 -9.95032 -9.94405 -9.93721 -9.93655 -9.93597 -9.93264 -9.93183 -9.92742 -9.92474 -9.92018 -9.91794 -9.91491 -9.89234 -7.73828 -5.76119 -5.75600 -5.74896 -0.98700 -0.97166 -0.90380 -0.88203 -0.86701 -0.80745 -0.78740 -0.74369 -0.72031 -0.71121 -0.70438 -0.69311 -0.68782 -0.63909 -0.62872 -0.60057 -0.58174 -0.57657 -0.56699 -0.55732 -0.53859 -0.51656 -0.50914 -0.48897 -0.48529 -0.45536 -0.45264 -0.43707 -0.43032 -0.42071 -0.41217 -0.41094 -0.40574 -0.40137 -0.39839 -0.39187 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0.57686 0.58108 0.58590 0.59552 0.60038 0.60525 0.60945 0.62064 0.63660 0.64185 0.65077 0.65955 0.67954 0.68895 0.69563 0.71480 0.71942 0.73516 0.74851 0.76676 0.79743 0.81704 0.82655 0.84890 0.86190 0.88253 0.89277 0.89542 0.89710 0.90257 0.91311 0.92061 0.93554 0.95558 0.95990 0.98026 0.98560 0.99782 1.01763 1.02290 1.04596 1.07613 1.08968 1.10354 1.11111 1.12016 1.13074 1.13537 1.14309 1.15841 1.16682 1.18986 1.22127 1.26967 1.28075 1.29497 1.31006 1.34027 1.36963 1.41672 1.45622 1.46713 1.49173 1.67726 1.70988 5.07119 5.12451 5.21995 7.40855 22.25941 22.28301 22.36696 22.47071 22.52700 22.52932 22.54329 22.56475 22.57389 22.58242 22.61816 22.63518 22.64316 22.65401 22.66357 22.72094 22.75038 22.75592 31.47285 31.48598 31.50324 41.53041 41.54814 191.66052 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74121 1.22707 0.98108 1.00419 1.13496 0.82772 1.79459 1.78893 1.80711 0.21081 0.21234 0.20930 0.65864 0.57701 0.81161 0.42140 0.29711 0.82171 1.13252 0.85916 0.97324 0.87377 1.04027 1.29415 1.04012 0.28233 0.43847 0.30435 1.13254 0.85914 0.97548 0.86982 1.23912 1.10084 1.02890 0.39822 0.26573 0.37234 1.15912 0.83110 0.82279 0.74192 0.98650 0.99698 1.14532 0.12711 0.17140 0.43217 1.15917 0.83106 0.82164 0.77237 1.09433 0.97706 1.03941 0.40348 0.13879 0.27058 1.16026 0.82978 0.91312 0.93704 0.80585 1.06096 0.89846 0.11211 0.33738 0.34665 1.17422 0.81390 0.73582 0.46438 0.87091 0.90226 0.87575 -0.15676 0.01270 0.25615 1.17438 0.81395 0.73959 0.65658 0.91183 0.83543 0.81976 0.01619 0.05135 0.26238 1.17448 0.81387 0.77412 0.34266 0.90823 0.86641 0.76228 -0.15046 0.09069 0.19105 1.17450 0.81388 0.78196 0.29238 0.83041 0.86236 0.79930 0.09411 0.10508 0.10396 1.17440 0.81412 0.76628 0.30471 0.85846 0.81100 0.89766 0.02793 -0.10025 -0.03788 1.17417 0.81431 0.72589 0.71682 0.85532 0.94536 0.94039 0.14490 0.21899 0.21301 1.17434 0.81389 0.75057 0.48456 0.92406 0.88841 0.79817 -0.17799 -0.13645 0.22811 1.17452 0.81396 0.79197 0.24604 0.83391 0.90556 0.75271 0.11328 0.03479 0.16262 1.17436 0.81409 0.75258 0.54983 0.82421 0.93786 0.86206 0.16474 0.07902 0.18677 1.17434 0.81412 0.74698 0.55016 0.85203 0.91061 0.86470 0.23632 0.11161 0.18962 1.17440 0.81401 0.75588 0.56495 0.91589 0.95485 0.73399 0.07611 0.12417 0.20949 1.17438 0.81398 0.75116 0.56853 0.93421 0.91295 0.76336 0.15784 0.01273 0.24655 1.17443 0.81411 0.75647 0.53649 0.83368 0.90634 0.86045 0.20058 -0.02103 0.15183 1.17442 0.81416 0.75707 0.51700 0.82705 0.91290 0.86286 0.13591 0.05516 0.14521 1.17441 0.81413 0.75591 0.53601 0.94758 0.90778 0.75066 0.15427 -0.04765 0.23349 1.17441 0.81411 0.75561 0.52937 0.91902 0.93109 0.75504 0.00890 0.12543 0.23364 1.17441 0.81419 0.75443 0.53048 0.82836 0.92988 0.84859 0.14404 0.14612 0.08195 1.17445 0.81414 0.75989 0.52970 0.91977 0.93366 0.73993 0.02223 0.09738 0.23198 0.48785 0.15607 0.49335 0.18074 0.50317 0.23182 0.50657 0.24587 0.50598 0.26708 0.50600 0.18524 0.51480 0.26019 0.50899 0.21159 0.51807 0.27422 0.51515 0.25333 0.51555 0.25375 0.51468 0.24605 0.51465 0.24636 0.51520 0.25156 0.51465 0.24632 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 S O O N N N C 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 0.473211 -0.238378 -0.242130 -0.414389 -0.507907 -0.401612 0.050675 -0.281441 0.226665 0.142060 0.483575 -0.749169 0.252322 0.170648 -0.345527 -0.450501 -0.323733 -0.335690 -0.213336 -0.201720 -0.226593 -0.246626 -0.252440 -0.223126 0.356079 0.325915 0.265011 0.247565 0.226947 0.308759 0.225010 0.279421 0.207711 0.231519 0.230697 0.239270 0.238987 0.233239 0.239033 0.00000 5.71504771e-01 -2.90129524e+00 -3.52595265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4526 -7.3744 -0.8962 7.5693 -139.3801 -153.1160 -148.8066 -8.0758 4.9071 0.9160 7.7208 -6.0151 -1.7057 -8.0758 4.9071 0.9160 87.8657 -247.8531 1.5242 -22.8262 -82.7713 24.6334 -12.3102 -32.1731 14.6793 9.8500 -6198.9115 -6428.0201 -452.1031 -173.6287 -49.2302 82.8633 148.3872 -88.5955 83.0874 -1937.4100 -1279.8610 -1133.4894 -83.3152 -12.6388 51.8065 0 -1406.3173808 5.37E-9 1.024E-4 5.7402373,-4.4720857,-1.2681516,-6.0041375,3.6483456,0.6809912 C01 [X(C18H15N3O2S1)] 0.5715048 -2.9012952 -0.3525953 @ -0.000033009 0.000416319 -0.000083719 0.000122870 -0.000001288 -0.000071392 -0.000050782 -0.000119566 0.000032568 -0.000026665 0.000121177 -0.000023780 -0.000079185 -0.000023468 0.000035033 0.000067839 -0.000124439 0.000033913 0.000207304 0.000290677 -0.000131304 -0.000486916 -0.000626194 0.000188058 0.000124907 0.000021005 0.000004415 -0.000090719 -0.000124806 0.000076150 0.000076876 -0.000036190 -0.000061392 -0.000021237 -0.000035563 0.000012232 -0.000030364 0.000154649 -0.000052725 0.000199440 -0.000065218 -0.000019150 0.000014835 0.000032616 -0.000024573 -0.000007797 0.000024075 0.000033398 0.000012438 -0.000040245 0.000014483 -0.000012216 -0.000016084 0.000006130 -0.000024903 0.000035355 0.000029589 -0.000014679 0.000002759 0.000016319 -0.000013817 0.000043116 -0.000010675 -0.000005958 0.000014896 -0.000005045 0.000030512 0.000024236 -0.000029287 -0.000020099 0.000014067 -0.000006040 0.000013054 0.000003856 0.000044308 0.000004261 0.000004511 0.000010295 0.000019284 0.000003312 -0.000009992 -0.000007196 -0.000002912 0.000003321 0.000007796 0.000029430 -0.000019059 0.000005882 -0.000017540 0.000014269 -0.000011774 0.000007174 0.000003919 -0.000004759 -0.000002773 0.000002476 0.000018949 0.000018763 -0.000005779 0.000008172 -0.000012247 -0.000014160 -0.000015244 -0.000006578 0.000008672 -0.000007022 -0.000014888 -0.000005168 0.000016457 0.000003168 0.000002147 0.000010461 -0.000002600 0.000004132 0.000003005 0.000007437 -0.000002588 322.27649999999977 AuxInfo=1/0/N:12,24,23,21,22,19,20,17,18,15,16,9,13,11,7,14,10,8,5,4,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:39SO1O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s5;s9;;s3s4s13;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s4;s5;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000032181 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27649999999977 0 1 AuxInfo=1/0/N:12,24,23,21,22,19,20,17,18,15,16,9,13,11,7,14,10,8,5,4,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:39SO1O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s5;s9;;s3s4s13;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s4;s5;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8978.inp" -scrdir="/scratch/" chk=000032181-Freq.chk nprocshared=8 mem=31GB #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 000032181 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 32 16 16 14 14 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000668 0.000115 0.095109 0.027737 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.244721e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.9555554648 278 648 278 88 88 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 39 39 39 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 0 322.27649999999977 AuxInfo=1/0/N:12,24,23,21,22,19,20,17,18,15,16,9,13,11,7,14,10,8,5,4,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:39SO1O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s5;s9;;s3s4s13;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s4;s5;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002333 0.000000 2.752869 6.294177 0.000000 2.821395 4.151330 2.315458 0.000000 4.709930 2.358685 5.223659 2.991084 0.000000 1.825889 4.387154 4.539054 3.966607 4.754587 0.000000 2.648204 2.431176 4.231098 2.492540 2.428399 2.392770 0.000000 1.801840 3.618649 2.827554 1.396399 3.003484 2.590916 1.403613 0.000000 2.601854 3.099031 4.953132 3.711406 3.705913 1.347042 1.456468 2.366211 0.000000 4.105059 1.266994 5.230958 3.071885 1.411182 3.789203 1.493732 2.566633 2.599359 0.000000 6.111082 3.006666 6.332957 4.095248 1.428298 6.159976 3.816093 4.365228 5.050008 2.561585 0.000000 4.051394 3.124472 6.460116 5.081653 4.340643 2.453542 2.623986 3.806691 1.508423 3.136982 5.484395 0.000000 4.697345 6.317616 2.437312 2.472997 4.840889 6.224272 4.961984 3.798740 6.158075 5.317321 5.468506 7.552356 0.000000 3.200358 5.538660 1.269966 1.403323 4.283521 4.766942 3.786431 2.477096 4.828986 4.475099 5.255880 6.282722 1.498373 0.000000 7.033527 2.934929 7.412836 5.111360 2.506053 6.879367 4.551694 5.298184 5.653095 3.094079 1.420579 5.818487 6.484407 6.316187 0.000000 6.805561 4.402059 6.608157 4.590080 2.430750 7.077251 4.819532 5.103034 6.090065 3.788999 1.422500 6.634916 5.453841 5.501820 2.459513 0.000000 5.496832 7.685175 2.843166 3.741275 6.254629 7.183287 6.219584 4.953310 7.305159 6.695012 6.864798 8.751505 1.419815 2.484527 7.868669 6.758652 0.000000 5.607302 6.058323 3.733247 2.936583 4.422186 6.902353 5.204558 4.326845 6.566019 5.152174 4.690213 7.820950 1.422085 2.580044 5.620015 4.517498 2.451147 0.000000 8.381939 4.297788 8.542428 6.285993 3.775015 8.282914 5.946096 6.619935 7.058155 4.501173 2.442534 7.173344 7.327414 7.380929 1.411972 2.815061 8.652009 6.268446 0.000000 8.195750 5.403545 7.864587 5.879193 3.732949 8.448244 6.155446 6.470139 7.411957 5.005406 2.455847 7.846011 6.448195 6.708770 2.838798 1.409286 7.671614 5.320203 2.440246 0.000000 6.887458 8.645273 4.250691 4.923144 7.126408 8.542292 7.412325 6.220960 8.581512 7.708256 7.507271 9.992667 2.455585 3.794652 8.439574 7.230240 1.408757 2.828374 9.033070 7.931993 0.000000 6.977019 7.240454 4.890785 4.344590 5.590174 8.309120 6.585999 5.736295 7.963868 6.416609 5.591349 9.191102 2.455988 3.858067 6.398000 5.199048 2.824575 1.410958 6.787752 5.691620 2.448349 0.000000 8.905993 5.369780 8.755291 6.626021 4.265145 8.989701 6.639609 7.133812 7.839525 5.301586 2.838669 8.089139 7.324720 7.565426 2.462999 2.448397 8.576025 6.149561 1.413718 1.414695 8.812484 6.477947 0.000000 7.531907 8.453894 5.101449 5.168427 6.847791 9.042382 7.572537 6.552435 8.873511 7.592069 6.961401 10.191837 2.838052 4.334309 7.795118 6.555989 2.446285 2.449505 8.199025 7.050357 1.414951 1.414531 7.866594 0.000000 3.727501 3.713821 3.226687 1.024302 2.389563 4.611049 2.678750 2.063468 4.078490 2.715516 3.272703 5.278859 2.620656 2.103388 4.230405 3.795069 4.016716 2.552402 5.343272 5.015777 4.993091 3.914896 5.685686 4.955496 0.000000 4.346228 3.214736 4.701314 2.682954 1.025196 4.596344 2.501476 2.749516 3.746460 2.066388 2.082893 4.570429 4.453334 3.839458 3.382998 2.538764 5.822705 4.176231 4.524259 3.944405 6.742202 5.386834 4.761159 6.562004 2.307074 0.000000 4.653118 2.643196 6.898767 5.338709 4.411242 3.197609 2.929606 4.188874 2.156010 3.078255 5.403673 1.103166 7.773255 6.600132 5.480343 6.687026 9.005154 7.929718 6.805604 7.804213 10.188182 9.253939 7.864229 10.302431 5.385640 4.868283 0.000000 4.321983 4.192348 6.943702 5.855122 5.398377 2.521474 3.508288 4.502669 2.144670 4.209849 6.571561 1.100952 8.297035 6.944233 6.914667 7.690113 9.415091 8.692992 8.262054 8.916482 10.709607 10.082965 9.178491 11.013293 6.176360 5.546037 1.804595 0.000000 4.654418 3.182335 6.917335 5.400638 4.128953 3.178588 2.954065 4.214938 2.165988 3.155161 5.149552 1.105631 7.853676 6.652148 5.507163 6.215735 9.110463 8.001446 6.793591 7.375813 10.308879 9.345721 7.636247 10.417478 5.501982 4.320790 1.776534 1.795706 0.000000 6.844585 2.222876 7.520223 5.210277 2.751617 6.497875 4.280026 5.195127 5.223183 2.801568 2.176213 5.228216 6.823432 6.496996 1.091099 3.445390 8.212645 6.099294 2.187682 3.929735 8.878154 6.972776 3.455892 8.333010 4.403739 3.751522 4.725538 6.303072 5.017951 0.000000 6.428639 4.904464 6.050466 4.269236 2.639660 6.870053 4.777707 4.842318 6.037282 4.046582 2.189043 6.740374 4.977735 5.019307 3.455234 1.098566 6.220030 4.172221 3.913603 2.174644 6.725983 4.896603 3.441767 6.157592 3.637724 2.298856 6.957738 7.738807 6.324220 4.352905 0.000000 5.201411 8.095004 2.468454 4.023112 6.792160 6.980932 6.387695 5.029821 7.303677 7.082846 7.566014 8.793574 2.162937 2.635160 8.602134 7.544051 1.094737 3.432706 9.485475 8.551341 2.188832 3.919029 9.475469 3.447872 4.530780 6.306522 9.117582 9.346531 9.224010 8.869412 6.957944 0.000000 5.480198 5.151747 4.118354 2.667113 3.446923 6.533708 4.576780 3.952671 6.005056 4.284769 3.604251 7.141109 2.210055 2.861725 4.529918 3.500514 3.461568 1.097641 5.203357 4.354938 3.925258 2.153341 5.141961 3.427565 1.961576 3.317708 7.199806 8.082349 7.239244 5.045499 3.290226 4.358175 0.000000 9.154527 4.728397 9.415109 7.138462 4.664432 8.945665 6.656768 7.415561 7.680364 5.177190 3.431053 7.651974 8.204040 8.256785 2.164934 3.910699 9.514093 7.137878 1.095654 3.434678 9.865688 7.603312 2.177385 8.999653 6.191084 5.494241 7.151505 8.717848 7.299401 2.508002 5.009234 10.350761 6.094453 0.000000 8.843793 6.435541 8.291918 6.487130 4.599647 9.211552 6.982584 7.171180 8.247573 5.940559 3.445132 8.744314 6.758967 7.158341 3.934239 2.169684 7.871399 5.598612 3.437079 1.095481 8.001172 5.781583 2.182478 7.054813 5.677929 4.625858 8.777861 9.794214 8.240059 5.025112 2.494058 8.778387 4.761344 4.345876 0.000000 7.609608 9.682729 4.893910 5.879543 8.195496 9.330090 8.367151 7.121636 9.473098 8.742468 8.599795 10.913623 3.445725 4.656573 9.532633 8.301242 2.172221 3.923372 10.113157 8.978725 1.095000 3.441647 9.868580 2.180556 6.029175 7.784068 11.131927 11.580864 11.265293 9.961465 7.765816 2.524282 5.020206 10.935857 8.998386 0.000000 7.752592 7.356549 5.859732 5.004078 5.697181 8.947728 7.032594 6.357493 8.460528 6.634855 5.419690 9.580533 3.445900 4.747721 6.088162 4.904445 3.919576 2.172302 6.259417 5.137164 3.441992 1.095011 5.829140 2.180623 4.391965 5.601514 9.573771 10.533959 9.657558 6.752049 4.745708 5.013984 2.463663 7.028551 5.158901 4.348681 0.000000 9.991254 6.384205 9.751810 7.661498 5.359960 10.082224 7.731474 8.215155 8.923120 6.380938 3.933594 9.129701 8.195344 8.543974 3.453261 3.441389 9.386461 6.947559 2.183029 2.182597 9.500106 7.102913 1.094933 8.451850 6.707542 5.835535 8.872061 10.215561 8.651799 4.360355 4.346364 10.329732 5.997262 2.513694 2.519265 10.526793 6.333516 0.000000 8.626548 9.377221 6.171721 6.242248 7.761519 10.132788 8.618024 7.631427 9.939374 8.559512 7.740434 11.235805 3.933414 5.429480 8.501197 7.237803 3.439348 3.440813 8.759371 7.558920 2.181901 2.179225 8.327341 1.095364 5.973568 7.505069 11.316872 12.076076 11.441062 9.085637 6.876717 4.357419 4.324077 9.515749 7.459496 2.514812 2.511530 8.795644 0.000000 C18H15N3O2S 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 0 322.27649999999977 AuxInfo=1/0/N:12,24,23,21,22,19,20,17,18,15,16,9,13,11,7,14,10,8,5,4,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1/rA:39SO1O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s4s7;s6s7;s2s5s7;s5;s9;;s3s4s13;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s4;s5;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2082968 0.1910892 0.1040743 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= 15931 NPrTT= 81551 LenC2= 13421 LenP2D= 41518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.57D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 271 271 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1405.81428307947 -1404.93265065966 0.881632419809 -1405.78596169379 -0.853311034127 -1406.20763199493 -0.421670301140 -1406.22907094138 -0.021438946453 -1406.30974143375 -0.080670492367 -1406.31636252750 -0.006621093758 -1406.31714591891 -0.000783391408 -1406.31737161811 -0.000225699199 -1406.31743709731 -0.000065479199 -1406.31744434952 -0.000007252214 -1406.31744775477 -0.000003405243 -1406.31740298190 0.000044772866 -1406.31740283296 0.000000148944 -1406.31740315796 -0.000000324999 -1406.31740341307 -0.000000255110 -1406.31740346673 -0.000000053669 -1406.31740346912 -0.000000002381 -1406.31740346927 -0.000000000159 -1406.31740346927 0.000000000004 -1406.31740346929 -0.000000000018 -1406.31740347 21 1.400300510547e+03 -7.343098270183e+03 2.511524800702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115879. IVT= 254828 IEndB= 254828 NGot= 4160749568 MDV= 3408492370 LenX= 3408492370 LenY= 3408414645 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872783. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 7.97D+02 1.13D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.39D+02 3.43D+00. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.08D+00 1.16D-01. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 9.84D-04 3.52D-03. 101 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.23D-07 3.15D-05. 22 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.24D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.96D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 594 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.084 17.795 331.316 22.828 -6.944 127.958 600.209 12.016 657.342 90.650 -24.798 248.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3167.300S Mon May 1 01:04:28 2017 -88.13930 -18.77088 -18.75892 -14.08033 -14.06438 -14.01876 -10.03698 -10.03148 -10.00124 -9.97275 -9.95727 -9.95031 -9.94404 -9.93721 -9.93655 -9.93597 -9.93264 -9.93183 -9.92744 -9.92476 -9.92019 -9.91796 -9.91493 -9.89235 -7.73828 -5.76119 -5.75600 -5.74897 -0.98700 -0.97165 -0.90380 -0.88203 -0.86701 -0.80745 -0.78741 -0.74369 -0.72031 -0.71121 -0.70437 -0.69311 -0.68783 -0.63909 -0.62872 -0.60057 -0.58173 -0.57657 -0.56698 -0.55732 -0.53860 -0.51656 -0.50914 -0.48897 -0.48529 -0.45536 -0.45264 -0.43707 -0.43032 -0.42071 -0.41217 -0.41094 -0.40575 -0.40137 -0.39839 -0.39187 -0.38425 -0.38210 -0.37957 -0.36537 -0.35714 -0.34417 -0.34349 -0.33951 -0.33450 -0.33264 -0.32802 -0.32301 -0.31911 -0.29644 -0.28860 -0.25808 -0.25394 -0.24908 -0.24257 -0.23794 -0.23191 -0.22606 -0.21887 -0.21202 -0.11067 -0.08007 -0.06604 -0.05683 -0.05428 -0.03232 -0.02751 -0.01012 0.00624 0.02259 0.04071 0.05051 0.07738 0.08575 0.08738 0.09099 0.10333 0.11283 0.11457 0.11964 0.12001 0.12925 0.13170 0.14203 0.14853 0.14947 0.15480 0.16033 0.16682 0.17682 0.18324 0.18626 0.18733 0.20243 0.21007 0.21239 0.21983 0.23131 0.23735 0.23860 0.24406 0.25216 0.25677 0.26016 0.26343 0.26711 0.27048 0.27257 0.28319 0.28556 0.29709 0.30002 0.30626 0.31139 0.31927 0.32344 0.32609 0.33425 0.34120 0.34270 0.34585 0.34935 0.35172 0.35526 0.35848 0.35973 0.36489 0.37185 0.37677 0.38264 0.38622 0.39064 0.39277 0.39482 0.40366 0.40588 0.41225 0.41754 0.42562 0.42678 0.43685 0.44304 0.44513 0.45439 0.46106 0.47038 0.48268 0.48605 0.49129 0.50073 0.50172 0.51259 0.52902 0.53032 0.54358 0.55801 0.56954 0.57687 0.58108 0.58589 0.59553 0.60038 0.60526 0.60946 0.62065 0.63659 0.64188 0.65078 0.65958 0.67955 0.68897 0.69564 0.71481 0.71942 0.73515 0.74852 0.76675 0.79745 0.81702 0.82655 0.84887 0.86192 0.88256 0.89277 0.89540 0.89710 0.90258 0.91311 0.92060 0.93552 0.95559 0.95991 0.98027 0.98560 0.99783 1.01762 1.02287 1.04597 1.07613 1.08964 1.10355 1.11108 1.12017 1.13075 1.13538 1.14306 1.15844 1.16683 1.18985 1.22127 1.26965 1.28077 1.29500 1.31008 1.34026 1.36963 1.41673 1.45618 1.46710 1.49177 1.67723 1.70988 5.07119 5.12452 5.21994 7.40854 22.25941 22.28300 22.36696 22.47071 22.52700 22.52931 22.54328 22.56475 22.57389 22.58243 22.61815 22.63518 22.64316 22.65402 22.66356 22.72094 22.75038 22.75591 31.47285 31.48598 31.50324 41.53042 41.54815 191.66051 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 S O O N N N C 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 0.473173 -0.238511 -0.242134 -0.414494 -0.508020 -0.401556 0.050800 -0.281377 0.226544 0.142371 0.483427 -0.749153 0.252369 0.170646 -0.345524 -0.450448 -0.323738 -0.335710 -0.213316 -0.201681 -0.226621 -0.246546 -0.252453 -0.223158 0.356060 0.325895 0.265003 0.247573 0.226937 0.308801 0.224984 0.279409 0.207724 0.231516 0.230691 0.239287 0.238940 0.233254 0.239039 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 C C C C C C C C C C C C C C C C C C 0.473173 -0.238511 -0.242134 -0.058434 -0.182125 -0.401556 0.050800 -0.281377 0.226544 0.142371 0.483427 -0.009640 0.252369 0.170646 -0.036723 -0.225464 -0.044329 -0.127986 0.018199 0.029010 0.012666 -0.007607 -0.019199 0.015882 0.00000 1.07588571e+00 2.74367706e+00 4.27232216e-01 3.11084441e+02 1.77951630e+01 3.31316437e+02 2.28281300e+01 -6.94422821e+00 1.27957893e+02 -3.2422 -1.1077 -0.0017 -0.0010 -0.0007 4.9952 22.0001 23.8358 34.5422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9524 23.6750 34.5267 40.8026 55.2921 77.9594 82.3750 93.5265 123.1707 137.7972 157.5330 168.9356 183.6297 214.8185 245.5759 250.4764 281.3076 304.3697 328.6091 332.6214 391.9061 396.6551 407.3014 435.7955 439.4201 463.2297 503.8034 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