Gaussian 09 GINC-KIMIK2133 CBGUSER 000047297 EM64L-G09RevD.01 13-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 268.21099999999984 0 1 AuxInfo=1/0/N:16,17,18,19,11,10,15,12,13,14,9,6,8,7,4,5,2,3,1/E:(1,2,3,4)(8,9)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,18.1/rA:37SOO1NNN2N2N2NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s4s6s8;s5s6s7;s1s7s8;s2s3s10;s4;s4;s5;s5;s10;s11;s11;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22972.inp" -scrdir="/scratch/" chk=000047297.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 000047297 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 16 16 16 17 17 17 18 18 18 19 19 19 11 14 15 37 15 12 16 17 13 18 19 12 13 13 14 12 14 10 23 24 11 15 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 1.8214 1.7883 1.3569 0.981 1.2256 1.4119 1.4486 1.4486 1.412 1.4485 1.4486 1.3427 1.3428 1.3428 1.3393 1.3428 1.3396 1.4643 1.0195 1.0193 1.5299 1.5173 1.0969 1.0961 1.0965 1.0957 1.0956 1.0952 1.0957 1.0952 1.0956 1.0955 1.0956 1.0953 1.0952 1.0957 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 12 12 16 13 13 18 12 13 12 10 10 23 9 9 9 11 11 15 1 1 1 10 10 21 4 4 6 5 5 6 1 1 7 2 2 3 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 2 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 37 16 17 17 18 19 19 13 14 14 23 24 24 11 15 20 15 20 20 10 21 22 21 22 22 6 8 8 6 7 7 7 8 8 3 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 101.2522 111.9086 120.3713 120.369 119.2566 120.3688 120.3564 119.2717 113.3729 113.0937 113.0785 109.5674 109.5858 106.1267 110.0098 107.5264 108.2641 112.2588 109.6625 109.0166 111.9576 108.5585 108.4417 110.1562 109.6317 107.9941 116.7067 116.6593 126.634 116.7142 116.664 126.6218 116.4094 116.3914 127.1992 122.8186 113.7939 123.3662 110.7519 110.7347 112.0681 108.7829 107.1544 107.1853 110.7707 112.061 110.7216 107.1256 108.7958 107.2026 110.7246 110.7598 112.058 108.8047 107.195 107.1358 112.0488 110.7617 110.7352 107.1312 107.1757 108.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 37 37 16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 13 13 12 12 14 14 13 13 14 14 12 12 23 23 23 24 24 24 9 9 9 15 15 15 20 20 20 9 9 11 11 20 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 14 14 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 12 12 13 13 13 13 14 14 12 12 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 10 21 22 7 8 3 10 6 8 6 8 25 26 27 25 26 27 28 29 30 28 29 30 6 7 6 7 31 32 33 31 32 33 34 35 36 34 35 36 4 8 5 7 5 6 1 8 4 6 1 7 11 15 20 11 15 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 179.9946 58.1736 -58.9209 -149.9971 29.9998 0.5968 178.9665 179.3507 -0.6201 -0.0039 -179.9748 60.3124 -60.4584 179.9132 -120.3259 118.9033 -0.725 -59.8189 -179.3913 60.972 120.8193 1.2469 -118.3898 -0.0007 179.9884 179.3532 -0.6578 60.9556 -59.8412 -179.4172 -118.4052 120.798 1.222 179.8077 60.2424 -60.5886 -0.8314 -120.3967 118.7723 -179.9623 0.0053 179.9698 -0.0179 -179.9614 0.0264 179.9723 -0.0242 179.9642 -0.0034 -179.9826 0.0139 173.7073 -63.7618 53.8873 57.6443 -179.8248 -62.1756 178.958 -60.142 58.564 59.2655 -179.8346 -61.1285 -62.0751 58.8248 177.5309 117.8083 -63.8322 -121.0614 57.2981 0.6488 179.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10173 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.14D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00130 0.00137 0.00313 0.00463 0.00555 0.00724 0.00893 0.00906 0.01057 0.01520 0.01600 0.01807 0.02149 0.02239 0.02367 0.02601 0.02658 0.03380 0.04176 0.04275 0.04983 0.05106 0.05406 0.05578 0.05677 0.06785 0.07482 0.07539 0.07559 0.07630 0.07669 0.07692 0.07713 0.07834 0.11193 0.13910 0.14557 0.15386 0.15785 0.15879 0.15956 0.15980 0.16003 0.16015 0.16047 0.16054 0.16141 0.16213 0.16337 0.16886 0.17418 0.17614 0.17861 0.20013 0.21771 0.24546 0.24853 0.24963 0.24991 0.25005 0.25217 0.25547 0.26109 0.26602 0.27092 0.27899 0.28356 0.30262 0.30783 0.33469 0.33805 0.34090 0.34114 0.34154 0.34179 0.34182 0.34199 0.34204 0.34207 0.34241 0.34258 0.34389 0.34483 0.34818 0.35026 0.37452 0.38490 0.38632 0.38954 0.41188 0.42326 0.43791 0.44451 0.45050 0.46958 0.49724 0.51244 0.53711 0.53826 0.56413 0.56899 0.59350 0.61576 0.91865 RFO step: Lambda=-3.20545100D-08. 1 2 0.00137367 0.00000093 0.00000075 0.00000026 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 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 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 3.57014 3.46071 2.66324 1.88102 2.35032 2.60342 2.77573 2.77414 2.60417 2.77353 2.77670 2.59166 2.59430 2.61607 2.56079 2.61701 2.55223 2.80009 1.93663 1.93570 2.90688 2.89735 2.11042 2.08409 2.08165 2.07506 2.09341 2.09276 2.09368 2.09310 2.07608 2.09356 2.07625 2.09343 2.09328 2.07661 2.09337 1.77451 1.90674 2.12487 2.12016 2.03789 2.12198 2.11963 2.04152 2.01974 1.99297 1.99790 1.98140 1.98170 1.97231 1.90889 1.86392 1.97805 1.94354 1.91016 1.85901 1.93201 1.87512 1.85353 1.92365 1.95840 1.91820 2.06494 2.05226 2.16598 2.06533 2.04854 2.16931 1.97551 2.08757 2.22001 2.13129 1.90623 2.24541 1.90126 1.92766 1.92421 1.91064 1.90661 1.89333 1.92794 1.92521 1.89892 1.89098 1.90821 1.91252 1.92700 1.89889 1.92712 1.91005 1.89033 1.91039 1.92633 1.89731 1.92556 1.91167 1.89212 1.91081 -2.20711 1.97489 -0.07712 3.05072 -0.10505 0.01161 -3.10732 -3.11138 0.03317 0.00461 -3.13403 0.00916 -2.08985 2.10112 -3.10798 1.07619 -1.01602 -2.05644 2.13664 0.03829 1.06077 -1.02933 -3.12768 0.00232 -3.13402 3.13324 -0.00309 2.09074 -0.00564 -2.10253 -1.04064 -3.13702 1.04928 2.09914 0.00215 -2.09332 -1.05265 3.13354 1.03807 3.13153 -0.01323 3.13425 -0.01299 -3.12881 0.01838 3.12822 0.00210 -3.11418 0.03056 3.13300 -0.02495 -3.05422 -0.94900 1.09253 0.94448 3.04969 -1.19196 -2.89254 -0.82054 1.32334 1.33470 -2.87649 -0.73261 -0.71601 1.35599 -2.78331 1.13941 -1.97760 -3.06085 0.10532 -0.97942 2.18675 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00005 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 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-0.00124 -0.00109 -0.00114 -0.00116 -0.00121 3.57012 3.46066 2.66318 1.88102 2.35032 2.60348 2.77574 2.77417 2.60418 2.77354 2.77671 2.59171 2.59432 2.61612 2.56079 2.61698 2.55227 2.80003 1.93660 1.93567 2.90691 2.89730 2.11047 2.08408 2.08163 2.07506 2.09335 2.09281 2.09368 2.09311 2.07607 2.09356 2.07624 2.09342 2.09327 2.07661 2.09335 1.77452 1.90676 2.12488 2.12020 2.03783 2.12205 2.11959 2.04150 2.01970 1.99297 1.99789 1.98143 1.98180 1.97241 1.90895 1.86390 1.97802 1.94360 1.91007 1.85902 1.93191 1.87517 1.85364 1.92359 1.95840 1.91821 2.06488 2.05228 2.16602 2.06539 2.04846 2.16932 1.97546 2.08761 2.22002 2.13129 1.90626 2.24537 1.90135 1.92746 1.92437 1.91078 1.90639 1.89336 1.92791 1.92523 1.89890 1.89098 1.90826 1.91249 1.92702 1.89887 1.92710 1.91002 1.89036 1.91041 1.92626 1.89731 1.92561 1.91173 1.89218 1.91072 -2.20794 1.97417 -0.07794 3.05016 -0.10539 0.01169 -3.10729 -3.11222 0.03259 0.00366 -3.13472 0.00705 -2.09208 2.09889 -3.10999 1.07408 -1.01815 -2.05659 2.13650 0.03817 1.06051 -1.02959 -3.12792 0.00225 -3.13404 3.13349 -0.00280 2.09064 -0.00571 -2.10260 -1.04104 -3.13739 1.04891 2.09940 0.00239 -2.09300 -1.05208 3.13409 1.03870 3.13189 -0.01314 3.13461 -0.01268 -3.12915 0.01808 3.12833 0.00197 -3.11489 0.03012 3.13322 -0.02448 -3.05416 -0.94884 1.09268 0.94427 3.04958 -1.19208 -2.89201 -0.82005 1.32380 1.33517 -2.87606 -0.73221 -0.71553 1.35643 -2.78291 1.13822 -1.97885 -3.06194 0.10417 -0.98057 2.18554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.006795 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043767e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 16 16 16 17 17 17 18 18 18 19 19 19 11 14 15 37 15 12 16 17 13 18 19 12 13 13 14 12 14 10 23 24 11 15 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 1.8892 1.8313 1.4093 0.9954 1.2437 1.3777 1.4689 1.468 1.3781 1.4677 1.4694 1.3714 1.3728 1.3844 1.3551 1.3849 1.3506 1.4817 1.0248 1.0243 1.5383 1.5332 1.1168 1.1029 1.1016 1.0981 1.1078 1.1074 1.1079 1.1076 1.0986 1.1079 1.0987 1.1078 1.1077 1.0989 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 15 12 12 16 13 13 18 12 13 12 10 10 23 9 9 9 11 11 15 1 1 1 10 10 21 4 4 6 5 5 6 1 1 7 2 2 3 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 1 2 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 37 16 17 17 18 19 19 13 14 14 23 24 24 11 15 20 15 20 20 10 21 22 21 22 22 6 8 8 6 7 7 7 8 8 3 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 101.6717 109.2484 121.746 121.4765 116.7622 121.5807 121.4459 116.9708 115.7223 114.189 114.4714 113.5261 113.5432 113.0049 109.3714 106.7946 113.3336 111.3568 109.444 106.5135 110.6962 107.4364 106.1994 110.2172 112.208 109.9048 118.3125 117.5857 124.1016 118.3347 117.3726 124.292 113.1885 119.6088 127.197 122.1137 109.219 128.6522 108.9342 110.4466 110.2494 109.4715 109.2406 108.48 110.4627 110.3062 108.7999 108.3453 109.3327 109.5792 110.4087 108.7982 110.416 109.4376 108.3077 109.4572 110.3705 108.7081 110.3264 109.5309 108.4106 109.4815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 37 37 16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 13 13 12 12 14 14 13 13 14 14 12 12 23 23 23 24 24 24 9 9 9 15 15 15 20 20 20 9 9 11 11 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 14 14 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 12 12 13 13 13 13 14 14 12 12 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 10 21 22 7 8 3 10 6 8 6 8 25 26 27 25 26 27 28 29 30 28 29 30 6 7 6 7 31 32 33 31 32 33 34 35 36 34 35 36 4 8 5 7 5 6 1 8 4 6 1 7 11 15 20 11 15 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 -126.4583 113.1526 -4.4188 174.7933 -6.0188 0.6654 -178.0364 -178.2692 1.9003 0.2641 -179.5664 0.525 -119.7397 120.3854 -178.0741 61.6612 -58.2137 -117.8252 122.4206 2.194 60.7779 -58.9762 -179.2029 0.1329 -179.566 179.5217 -0.1772 119.7909 -0.3233 -120.4661 -59.624 -179.7382 60.119 120.2721 0.1231 -119.9386 -60.3122 179.5389 59.4771 179.4235 -0.7579 179.5793 -0.7444 -179.2677 1.0532 179.2339 0.1203 -178.4294 1.7508 179.5075 -1.4297 -174.994 -54.3739 62.5973 54.1145 174.7346 -68.2942 -165.7302 -47.0136 75.822 76.4725 -164.8109 -41.9753 -41.0242 77.6925 -159.472 65.2837 -113.3083 -175.3737 6.0343 -56.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.21099999999984 AuxInfo=1/0/N:16,17,18,19,11,10,15,12,13,14,9,6,8,7,4,5,2,3,1/E:(1,2,3,4)(8,9)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,18.1/rA:37SOO1NNN2N2N2NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s4s6s8;s5s6s7;s1s7s8;s2s3s10;s4;s4;s5;s5;s10;s11;s11;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695616 0.000000 3.692813 2.268515 0.000000 5.012329 8.102001 6.788252 0.000000 5.012520 8.638028 8.441171 4.690450 0.000000 4.461923 8.070858 7.320693 2.345324 2.345563 0.000000 2.668770 6.320004 6.156867 4.092900 2.344968 2.399475 0.000000 2.668762 5.945858 5.003060 2.344778 4.093218 2.399534 2.399493 0.000000 4.092611 3.374538 2.943812 6.789241 8.647097 7.439979 6.418435 5.150310 0.000000 2.782411 2.409292 2.418633 6.396739 7.598800 6.650894 5.294134 4.407053 1.464322 0.000000 1.821357 3.514607 3.027240 4.932570 6.232513 5.137633 3.980637 2.901935 2.453162 1.529905 0.000000 3.889766 7.279812 6.283228 1.411926 3.538463 1.342735 2.680974 1.342796 6.373773 5.717597 4.197798 0.000000 3.889871 7.568964 7.177998 3.538299 1.412048 1.342782 1.342827 2.681170 7.372006 6.382811 4.956385 2.244226 0.000000 1.788318 5.432290 4.986967 3.532440 3.532465 2.673606 1.339286 1.339591 5.238539 4.193769 2.790440 2.237818 2.237786 0.000000 3.187602 1.356941 1.225620 7.008985 8.170102 7.272224 5.829256 4.996502 2.405103 1.517275 2.530078 6.334025 6.967987 4.743807 0.000000 5.174696 7.735081 6.147548 1.448646 5.992383 3.680973 4.984298 2.747340 6.082724 5.946826 4.642741 2.482017 4.726210 4.086030 6.511105 0.000000 6.332679 9.531731 8.216865 1.448642 4.918492 2.748230 4.984806 3.680626 8.190201 7.825891 6.348737 2.481985 4.090295 4.719785 8.454339 2.499673 0.000000 6.332746 9.993144 9.632999 4.918556 1.448508 2.748457 3.680657 4.985048 9.791728 8.839564 7.408161 4.090470 2.481971 4.719741 9.443167 6.340472 4.710317 0.000000 5.174509 8.578250 8.740917 5.992169 1.448612 3.681024 2.747237 4.984289 9.009019 7.827530 6.626049 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6.482583 2.482955 4.167431 4.783201 7.192471 2.500899 0.000000 6.392302 9.538089 7.477223 4.993917 1.467688 2.798587 3.727591 5.057657 9.915264 8.689350 7.656143 4.169589 2.484271 4.784297 8.374695 6.439146 4.823405 0.000000 5.181969 8.651208 6.988063 6.048385 1.469365 3.725550 2.781226 5.039203 9.139177 7.755345 6.854130 4.807768 2.484115 4.135292 7.608611 7.294121 6.436316 2.503857 0.000000 2.840550 2.585708 3.192990 6.934247 7.644216 6.954757 5.335501 4.821979 2.180289 1.116788 2.181094 6.155957 6.554217 4.378687 2.138072 6.631882 8.363476 8.975682 7.740349 0.000000 2.456452 4.566990 3.969326 5.532980 7.041970 5.922778 4.756373 3.578405 2.620029 2.180605 1.102851 4.923121 5.795659 3.537874 3.478716 5.100621 6.989230 8.259613 7.430713 2.639078 0.000000 2.437999 4.043648 2.641446 4.046026 6.154654 4.686246 4.019037 2.263322 2.877343 2.204675 1.101562 3.548552 4.813568 2.672475 2.688644 3.609390 5.511078 7.236124 6.796951 3.093978 1.804698 0.000000 4.922289 2.503964 3.703592 7.527432 9.476615 8.269843 7.232245 5.953510 1.024819 2.111422 3.386820 7.184721 8.239344 6.049022 2.622476 6.754568 8.926431 10.658304 9.837983 2.547777 3.613238 3.784746 0.000000 4.358477 3.803866 4.292699 7.111957 9.110330 7.869300 6.804074 5.446824 1.024330 2.111245 2.674988 6.746423 7.839579 5.557477 3.350907 6.327932 8.557590 10.313347 9.488224 2.581693 2.387372 3.203425 1.708804 0.000000 4.474051 5.868110 3.919222 2.100002 6.090699 3.918968 4.683849 2.270687 4.921887 4.604758 3.635731 2.553507 4.754518 3.571237 4.568971 1.098072 3.420433 6.715941 7.188082 5.589177 4.044255 2.550252 5.719664 5.242614 0.000000 5.998163 7.636283 5.672611 2.126397 6.681949 4.364691 5.762799 3.540421 6.530240 6.345569 5.279600 3.211932 5.484828 4.867215 6.361775 1.107785 2.799728 6.987221 7.948049 7.324359 5.487117 4.242775 7.335450 6.723176 1.801087 0.000000 6.017493 6.739398 4.704571 2.123666 6.662342 4.349198 5.754951 3.566427 6.232854 5.995767 5.263964 3.213170 5.470915 4.874700 5.592480 1.107443 2.771086 6.960809 7.927608 7.017178 5.779157 4.164116 6.870327 6.685316 1.798238 1.797596 0.000000 7.065234 8.486516 6.214296 2.125976 5.652381 3.532178 5.742260 4.354683 8.412275 7.843737 6.956366 3.197751 4.868992 5.433345 7.309838 2.793267 1.107929 5.411739 7.086907 8.714766 7.551724 5.938707 9.079020 8.893360 3.765312 3.203236 2.604828 0.000000 7.094259 9.245263 7.003298 2.123783 5.716285 3.581693 5.796495 4.366322 8.662706 8.148721 7.003959 3.222142 4.925761 5.469361 7.944777 2.777416 1.107622 5.476444 7.156181 9.003696 7.365923 6.023698 9.462686 8.950365 3.770519 2.619098 3.136480 1.796335 0.000000 6.520782 8.844701 6.528534 2.097975 4.179586 2.274682 4.702203 3.923385 8.721469 7.933184 6.843941 2.545338 3.593255 4.727974 7.569385 3.420083 1.098617 3.816911 5.647792 8.655110 7.386704 5.967663 9.488267 9.120013 4.195505 3.774450 3.761312 1.800103 1.802593 0.000000 6.996350 9.787685 7.777261 5.683636 2.124969 3.558271 4.355497 5.770345 10.455460 9.188409 8.290017 4.898637 3.209652 5.451805 8.721357 7.117370 5.438772 1.107865 2.787549 9.439134 8.983309 7.882885 11.129273 10.931828 7.406578 7.751087 7.511275 5.847800 6.181384 4.425056 0.000000 6.479226 9.440619 7.258235 4.182088 2.097739 2.277959 3.924189 4.701893 9.702965 8.579007 7.508521 3.595615 2.546951 4.729769 8.229778 5.649827 3.816663 1.098705 3.422233 8.997303 8.108876 6.945564 10.460114 10.109804 6.065617 6.151215 6.124922 4.393104 4.451620 2.770145 1.801291 0.000000 6.995295 10.448360 8.416992 5.691524 2.125007 3.563863 4.361995 5.766518 10.663763 9.444941 8.322948 4.901882 3.213549 5.453922 9.255497 7.132890 5.451437 1.107796 2.791273 9.693186 8.823202 7.947142 11.451176 10.984619 7.426355 7.556171 7.738866 6.136672 5.935218 4.422364 1.795998 1.801452 0.000000 5.850936 9.604302 7.963048 6.675657 2.125840 4.361468 3.544168 5.747292 9.908595 8.548790 7.552780 5.477954 3.211899 4.864132 8.532852 7.946255 6.979970 2.792362 1.107716 8.502542 8.011367 7.527617 10.652329 10.173301 7.873412 8.490422 8.656492 7.718226 7.578074 6.139518 3.176444 3.774594 2.622804 0.000000 4.300346 7.876819 6.385939 6.080249 2.098190 3.912027 2.251068 4.666118 8.326467 6.915912 6.070729 4.743871 2.544335 3.557314 6.867961 7.180374 6.705608 3.421222 1.098893 6.806023 6.628932 6.155098 9.010874 8.648590 6.910580 7.864404 7.847723 7.371587 7.439297 6.056636 3.767881 4.193876 3.774330 1.802359 0.000000 5.860718 8.888081 7.288604 6.667318 2.125323 4.355404 3.542417 5.754115 9.691027 8.272032 7.523389 5.475072 3.209530 4.867323 7.956848 7.931731 6.965918 2.785560 1.107762 8.220653 8.194481 7.464984 10.312642 10.123550 7.855909 8.663395 8.452417 7.485866 7.768007 6.136297 2.611026 3.767623 3.171983 1.797014 1.801848 0.000000 5.179212 0.995393 2.401363 7.283771 8.483479 7.584505 6.640091 5.894347 3.717668 3.275052 4.500490 6.818815 7.463746 5.824893 1.975332 6.918789 8.469523 9.549007 8.784091 3.512885 5.390494 4.615077 3.344259 4.712855 6.127670 7.856016 6.757228 8.373817 9.310678 8.832664 9.700343 9.430865 10.516401 9.791961 8.086189 8.916032 0.000000 0.4810267 0.1914770 0.1563075 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= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10296 LenP2D= 31924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.51D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1267.24984702985 -1267.21233682183 0.037510208022 -1267.53573260469 -0.323395782863 -1267.28084313587 0.254889468827 -1267.63578445627 -0.354941320405 -1267.66841664878 -0.032632192513 -1267.67120837130 -0.002791722517 -1267.67143513909 -0.000226767789 -1267.67145775298 -0.000022613885 -1267.67162379411 -0.000166041138 -1267.67162147487 0.000002319242 -1267.67162457138 -0.000003096513 -1267.67162455583 0.000000015554 -1267.67162461189 -0.000000056059 -1267.67162462228 -0.000000010391 -1267.67162462282 -0.000000000536 -1267.67162462287 -0.000000000052 -1267.67162462288 -0.000000000015 -1267.67162462 18 1.263819920010e+03 -6.185529206582e+03 2.050075077049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676248. IVT= 186168 IEndB= 186168 NGot= 4160749568 MDV= 3782562141 LenX= 3782562141 LenY= 3782506944 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.66862604e-01 -7.72516665e-02 -9.95987723e-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 16 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004184839 0.035091860 0.007071831 0.009100335 0.028002893 -0.015633397 0.002738344 -0.024291858 0.028635775 0.003170452 0.022468193 -0.000493365 0.018073468 -0.014175471 0.000568727 -0.018559727 -0.007766050 -0.000552502 0.018909064 0.019552415 0.001073385 0.020644214 -0.004167184 -0.000680079 0.002633054 -0.011898699 -0.006631243 0.001300550 0.015028342 -0.007982462 0.007088959 -0.024544150 0.000066521 -0.018632549 -0.069807515 0.000814998 -0.060341651 0.037682411 -0.000403810 0.017783665 0.002336124 -0.001515967 -0.017277567 -0.007243800 -0.009590124 0.012943534 -0.002464953 0.000852397 -0.011983512 0.001388603 -0.000174112 -0.007782456 -0.009220613 -0.000029943 0.007638573 0.011014273 -0.000175677 -0.003936380 0.015077099 0.001778833 -0.000778129 -0.000421106 -0.005416998 0.001202159 -0.003020975 0.001210979 0.012235103 -0.002024049 0.003157766 -0.007649205 -0.007292224 -0.007256321 0.006832380 0.001752983 0.002966421 0.007122539 0.001237826 -0.003198761 -0.006927906 -0.002373991 -0.000047252 -0.006145658 0.003972312 0.002800190 0.006051307 -0.004315382 0.000388688 -0.006331846 0.003551411 -0.003747842 -0.002177568 -0.006984432 0.003702272 -0.001765012 -0.007189090 -0.002970442 0.001509472 0.007282699 -0.000275292 -0.006865048 -0.003121896 -0.000097946 0.006395134 0.003328976 -0.002712948 0.006167738 0.003757760 0.003122191 0.003429333 -0.000202745 0.011375507 0.069807515 0.013679688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.70546638034 -1267.70547617053 -0.000009790193 -1267.70547596139 0.000000209141 -1267.70547627070 -0.000000309317 -1267.70547627978 -0.000000009076 -1267.70547628853 -0.000000008748 -1267.70547628877 -0.000000000240 -1267.70547628881 -0.000000000043 -1267.70547628878 0.000000000030 -1267.70547629 9 1.262699415392e+03 -6.205140484532e+03 2.060864338600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676248. IVT= 186168 IEndB= 186168 NGot= 4160749568 MDV= 3782562141 LenX= 3782562141 LenY= 3782506944 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.080457 -18.811835 -18.769391 -14.029325 -14.028299 -13.985524 -13.983495 -13.981297 -13.981256 -10.036701 -9.999007 -9.997474 -9.983019 -9.955483 -9.919120 -9.918748 -9.918279 -9.916526 -9.914630 -7.681741 -5.704975 -5.699546 -5.691421 -1.017255 -0.938753 -0.937703 -0.884023 -0.857317 -0.819786 -0.803170 -0.790494 -0.717968 -0.665932 -0.657969 -0.648279 -0.644557 -0.626224 -0.602421 -0.541991 -0.527704 -0.515894 -0.497028 -0.472473 -0.463722 -0.440933 -0.436381 -0.434522 -0.425125 -0.414231 -0.411001 -0.404823 -0.391359 -0.377510 -0.377069 -0.363292 -0.360481 -0.353649 -0.351791 -0.350949 -0.348591 -0.339455 -0.335094 -0.331748 -0.328901 -0.298435 -0.295292 -0.292400 -0.278481 -0.273774 -0.237244 -0.202507 -0.197054 -0.192850 -0.187412 -0.187237 -0.185163 -0.054963 -0.038309 -0.024849 0.013143 0.035228 0.037588 0.086346 0.087326 0.089641 0.090631 0.094342 0.099650 0.106005 0.106675 0.120554 0.126055 0.129718 0.141036 0.143332 0.152076 0.168065 0.169635 0.172552 0.176353 0.176990 0.179045 0.181198 0.188021 0.191084 0.193989 0.199348 0.210159 0.213769 0.217380 0.223486 0.231536 0.234663 0.250576 0.256311 0.261897 0.282559 0.285247 0.291698 0.296983 0.300311 0.304770 0.311851 0.313535 0.318138 0.324387 0.334357 0.344322 0.356556 0.360859 0.364096 0.370195 0.382570 0.391822 0.399463 0.412397 0.421997 0.426149 0.446339 0.449983 0.461417 0.462313 0.473623 0.479913 0.492195 0.496066 0.512410 0.523624 0.547772 0.570273 0.583384 0.597811 0.604416 0.615871 0.621277 0.624883 0.640841 0.654269 0.662217 0.678286 0.693356 0.701013 0.721529 0.737114 0.765242 0.772232 0.785942 0.815387 0.831978 0.841550 0.847388 0.854411 0.860415 0.872828 0.884765 0.894417 0.900459 0.917660 0.929626 0.939890 0.948938 0.973497 0.976685 0.987772 1.017350 1.030103 1.038282 1.054764 1.079268 1.086027 1.108863 1.116541 1.120384 1.132237 1.141185 1.162342 1.166855 1.213349 1.235553 1.267345 1.272763 1.321717 1.331295 1.346931 1.391186 1.431894 1.458911 1.512928 1.520291 1.587651 1.712210 5.149157 5.162363 5.265186 7.499130 22.378905 22.421259 22.462982 22.468882 22.546291 22.555481 22.563750 22.584879 22.603474 22.644773 31.466064 31.486076 31.504766 31.525472 31.583445 31.584706 41.451659 41.532858 191.759222 121.095943 29.116223 29.116845 22.046851 22.046910 22.049555 22.044923 22.045044 22.045358 15.957454 15.957812 15.957793 15.956267 15.959141 15.957236 15.957282 15.955950 15.957234 15.957276 18.392427 17.452260 17.460978 17.472148 2.512081 2.803388 1.858944 1.891904 1.908846 1.761809 2.055986 2.094592 1.848619 1.696656 1.527637 1.700489 1.643626 1.650978 1.715747 1.934463 1.741634 1.793551 1.597982 1.411622 1.281218 1.431936 1.563805 1.672249 1.055752 1.022137 1.723360 1.859351 1.569512 1.678540 1.167030 1.553135 1.279916 1.593885 1.027426 1.024253 1.255894 1.816782 1.190782 1.415898 1.582702 1.352954 1.398759 1.953531 2.318501 1.963366 2.401302 1.923732 1.959837 1.909236 1.707369 1.773585 1.812509 2.284587 1.943515 1.977231 1.955830 2.039263 2.105599 1.800855 1.559225 1.537947 1.541053 1.275231 1.288877 1.282509 1.302184 1.495277 2.203786 1.429167 1.332623 1.488062 0.950836 0.884689 1.474097 1.045422 1.507120 1.425530 0.976269 1.175359 1.731932 1.388984 1.314237 1.340019 1.669921 1.607176 1.542200 1.515415 1.793400 1.715385 1.878734 1.842130 1.611561 1.450561 1.391396 1.362088 1.467505 1.911921 1.505101 1.863968 1.678098 1.591729 1.888752 2.125213 1.880577 1.929651 1.954824 2.244680 1.850621 1.672576 2.145397 1.857728 1.995849 2.074285 1.959365 2.438468 2.757945 2.170645 1.815625 2.597343 2.202524 2.279365 3.115531 3.715769 2.366757 2.449096 3.820860 2.376017 2.452071 2.408778 2.305679 2.357268 2.326528 2.389985 2.432018 2.372895 2.346939 2.291048 2.195041 2.407567 2.231141 2.667006 2.588464 2.530342 2.956723 2.660874 2.952971 2.623472 2.597327 2.754346 2.729271 2.852106 2.842092 2.750223 2.861497 3.006387 3.023357 2.832941 2.734633 2.918202 2.651200 2.536617 2.968871 2.546709 2.601661 2.658523 2.705040 2.552935 2.632559 2.564650 2.674651 2.576718 2.788885 2.680955 2.716058 2.710149 2.907179 2.947598 2.951083 3.536209 3.115718 4.004399 4.101876 3.234622 4.248170 4.282025 4.804880 5.194756 13.870021 13.853286 13.879115 29.793011 57.407473 57.390353 57.399831 57.401350 57.394708 57.398284 57.390463 57.396020 57.395527 57.381347 80.072719 80.072782 80.072570 80.075068 80.069900 80.069593 105.854697 105.841791 495.306305 1.262699415392D+03 PT11705.600S 2017-05-13T04:32:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.286549 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1.32172 1.33130 1.34693 1.39119 1.43189 1.45891 1.51293 1.52029 1.58765 1.71221 5.14916 5.16236 5.26519 7.49913 22.37891 22.42126 22.46298 22.46888 22.54629 22.55548 22.56375 22.58488 22.60347 22.64477 31.46606 31.48608 31.50477 31.52547 31.58345 31.58471 41.45166 41.53286 191.75922 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08046 -18.81184 -18.76939 -14.02932 -14.02830 -13.98552 -13.98350 -13.98130 -13.98126 -10.03670 -9.99901 -9.99747 -9.98302 -9.95548 -9.91912 -9.91875 -9.91828 -9.91653 -9.91463 -7.68174 -5.70498 -5.69955 -5.69142 -1.01725 -0.93875 -0.93770 -0.88402 -0.85732 -0.81979 -0.80317 -0.79049 -0.71797 -0.66593 -0.65797 -0.64828 -0.64456 -0.62622 -0.60242 -0.54199 -0.52770 -0.51589 -0.49703 -0.47247 -0.46372 -0.44093 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22731 0.97843 1.00687 1.08439 0.85116 1.79037 1.79657 1.80800 0.21181 0.21130 0.20947 0.60004 0.67436 0.82061 0.35075 0.57049 0.85477 1.13237 0.85938 0.95268 0.89409 1.15402 1.25319 1.03626 0.39394 0.50713 0.25226 1.13255 0.85913 0.98031 0.85126 1.10873 1.01766 1.24548 0.28375 0.35643 0.37017 1.15912 0.83120 0.81673 0.68867 0.97750 0.95347 1.16021 0.09087 0.07716 0.37462 1.15912 0.83120 0.81664 0.68872 0.97278 0.95691 1.16129 0.09909 0.06699 0.37694 1.15958 0.83049 0.87013 0.72089 1.07073 0.92743 0.98015 0.27740 0.00450 0.34216 1.15965 0.83042 0.87611 0.72991 0.90155 1.11819 0.94247 -0.06036 0.30223 0.28593 1.15961 0.83045 0.87223 0.72576 1.02816 0.99538 0.94840 0.19733 0.04144 0.28849 1.15930 0.83119 0.82890 0.79382 0.96729 1.13316 0.97680 0.25440 0.45255 0.22277 1.17437 0.81413 0.73451 0.56642 0.84882 0.89417 0.84892 0.04476 0.10740 0.07489 1.17432 0.81413 0.71675 0.80442 0.85151 0.86110 0.93433 0.10264 0.17652 0.25679 1.17440 0.81432 0.78121 0.21009 0.86963 0.86709 0.80177 0.16489 -0.04466 0.17990 1.17440 0.81432 0.78018 0.22202 0.86211 0.87442 0.80108 0.04611 0.08781 0.18345 1.17443 0.81421 0.77431 0.49012 0.87348 0.88340 0.78419 0.05907 0.21770 0.20633 1.17473 0.81392 0.81584 0.22941 0.78661 0.70748 0.91272 0.06068 0.17147 0.10342 1.17424 0.81436 0.73224 0.70595 0.85986 0.88645 0.94583 0.14421 0.15686 0.20196 1.17424 0.81436 0.73218 0.70373 0.82878 0.94416 0.91951 0.12856 0.19064 0.18915 1.17424 0.81436 0.73199 0.70393 0.80286 0.96896 0.92058 0.10853 0.21062 0.19080 1.17424 0.81436 0.73192 0.70659 0.98966 0.76024 0.94253 0.22459 0.08296 0.20094 0.51025 0.24626 0.51126 0.23347 0.49642 0.17539 0.49604 0.20389 0.50055 0.22085 0.50477 0.20859 0.51102 0.27163 0.51069 0.26745 0.51064 0.26728 0.51094 0.26998 0.50485 0.21407 0.51079 0.26865 0.50497 0.21440 0.51089 0.26897 0.51103 0.27151 0.50274 0.19955 0.51096 0.27129 0.47235 0.14974 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 S O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.212259 -0.435320 -0.205467 -0.129565 -0.129666 -0.183445 -0.086097 -0.087250 -0.620177 -0.108405 -0.692507 0.181361 0.154089 -0.277245 0.223719 -0.621943 -0.625301 -0.626862 -0.628031 0.243486 0.255270 0.328184 0.300076 0.278607 0.286641 0.217343 0.221863 0.222078 0.219076 0.281080 0.220557 0.280623 0.220141 0.217465 0.297707 0.217754 0.377903 0.00000 -1.06029813e-01 -5.77152979e-01 2.43596767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2695 -1.4670 0.6192 1.6149 -90.2702 -111.9124 -115.3812 -1.8686 -4.2149 3.0189 15.5844 -6.0578 -9.5266 -1.8686 -4.2149 3.0189 55.5083 -46.7062 105.6886 -41.8301 19.9476 30.3830 52.7771 -10.8718 42.0393 7.1281 -5423.3778 -2180.1164 -713.5514 -14.9298 75.3560 154.5228 105.6099 180.6723 138.0396 -1351.2245 -944.6769 -514.9317 54.8154 50.0930 46.6320 0 -1267.7054763 2.679E-9 1.246E-5 11.5866083,-4.5038059,-7.0828024,-1.3892334,-3.1336529,2.244457 C01 [X(C10H18N6O2S1)] -0.1060298 -0.577153 0.2435968 @ -0.000011057 0.000006871 0.000001943 -0.000024323 -0.000006500 -0.000004597 0.000001485 0.000005380 0.000002716 -0.000042583 -0.000032685 -0.000032438 0.000023569 -0.000005627 0.000033370 -0.000004443 -0.000016201 -0.000004457 -0.000011246 0.000022825 0.000001185 -0.000009450 -0.000020960 0.000031580 0.000017551 0.000003412 0.000003424 -0.000008268 0.000004044 0.000018580 -0.000010481 -0.000007940 -0.000007736 0.000031574 0.000021739 0.000005600 -0.000008710 0.000003847 -0.000024565 0.000019176 0.000011786 -0.000021661 0.000028019 -0.000003551 0.000013416 0.000021286 -0.000004974 -0.000020781 -0.000004154 0.000000942 0.000009972 -0.000013862 0.000006049 -0.000013276 -0.000012051 -0.000000102 -0.000011298 -0.000004760 0.000008100 0.000003045 -0.000001339 -0.000002764 0.000003547 0.000010412 0.000003735 0.000004369 -0.000002316 0.000001634 0.000004883 -0.000001943 -0.000000971 0.000005906 0.000008755 -0.000008071 0.000000105 -0.000006224 0.000019126 0.000007089 0.000010157 0.000000488 0.000006174 0.000003154 -0.000003636 -0.000002362 -0.000003171 -0.000000973 -0.000001170 0.000002180 0.000000728 -0.000007586 -0.000000390 -0.000004905 -0.000001610 -0.000000326 -0.000000084 -0.000002069 -0.000001983 0.000003442 -0.000003879 -0.000005457 -0.000005499 -0.000000436 0.000003522 0.000002583 0.000004560 0.000007566 -0.000001117 -0.000003383 0.000000130 -0.000000170 0.000001837 268.21099999999984 AuxInfo=1/0/N:16,17,18,19,11,10,15,12,13,14,9,6,8,7,4,5,2,3,1/E:(1,2,3,4)(8,9)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,18.1/rA:37SOO1NNN2N2N2NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s4s6s8;s5s6s7;s1s7s8;s2s3s10;s4;s4;s5;s5;s10;s11;s11;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000047297 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H18N6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.21099999999984 0 1 AuxInfo=1/0/N:16,17,18,19,11,10,15,12,13,14,9,6,8,7,4,5,2,3,1/E:(1,2,3,4)(8,9)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,18.1/rA:37SOO1NNN2N2N2NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s4s6s8;s5s6s7;s1s7s8;s2s3s10;s4;s4;s5;s5;s10;s11;s11;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26701.inp" -scrdir="/scratch/" chk=000047297-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 000047297 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000102 0.000030 0.050806 0.009173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.531494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.8712840948 234 540 234 76 76 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 37 37 37 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 0 268.21099999999984 AuxInfo=1/0/N:16,17,18,19,11,10,15,12,13,14,9,6,8,7,4,5,2,3,1/E:(1,2,3,4)(8,9)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,18.1/rA:37SOO1NNN2N2N2NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s4s6s8;s5s6s7;s1s7s8;s2s3s10;s4;s4;s5;s5;s10;s11;s11;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.571741 0.000000 3.506169 2.323078 0.000000 5.123216 7.179618 4.931062 0.000000 5.029022 8.387408 6.452816 4.721336 0.000000 4.544757 7.483816 5.274043 2.360309 2.362117 0.000000 2.672907 6.366081 4.594467 4.127122 2.360043 2.437768 0.000000 2.760778 5.582724 3.527077 2.362794 4.123161 2.434829 2.423493 0.000000 4.140287 2.843684 3.397594 6.739998 8.734661 7.480285 6.467083 5.105483 0.000000 2.826584 2.399902 2.505933 6.101847 7.447412 6.432821 5.161695 4.168970 1.481744 0.000000 1.889238 3.763498 2.909722 5.020319 6.436946 5.315150 4.136626 2.963103 2.464515 1.538255 0.000000 4.017591 6.655026 4.427373 1.377671 3.587566 1.371446 2.749609 1.384861 6.371974 5.481972 4.336529 0.000000 3.958227 7.311781 5.297693 3.587294 1.378065 1.372843 1.384367 2.745237 7.467578 6.244509 5.175683 2.323759 0.000000 1.831329 5.457817 3.650273 3.559652 3.559823 2.715097 1.355113 1.350584 5.233243 4.026563 2.884935 2.300320 2.300034 0.000000 3.409268 1.409327 1.243736 5.859047 7.229677 6.185481 5.152061 4.188161 2.420569 1.533212 2.536683 5.301393 6.072535 4.137776 0.000000 5.329687 6.765078 4.694523 1.468851 6.050568 3.725363 5.048360 2.792194 5.991686 5.659426 4.688392 2.486957 4.810395 4.141065 5.492593 0.000000 6.467671 8.465472 6.174810 1.468012 4.991555 2.795004 5.059244 3.729130 8.169513 7.539120 6.482583 2.482954 4.167431 4.783200 7.192471 2.500898 0.000000 6.392301 9.538089 7.477223 4.993918 1.467687 2.798587 3.727591 5.057658 9.915264 8.689350 7.656143 4.169589 2.484271 4.784298 8.374696 6.439146 4.823406 0.000000 5.181969 8.651208 6.988063 6.048385 1.469365 3.725550 2.781227 5.039204 9.139177 7.755345 6.854130 4.807768 2.484115 4.135292 7.608611 7.294121 6.436316 2.503857 0.000000 2.840550 2.585708 3.192990 6.934247 7.644216 6.954758 5.335501 4.821979 2.180288 1.116788 2.181094 6.155957 6.554217 4.378687 2.138072 6.631882 8.363476 8.975682 7.740350 0.000000 2.456452 4.566991 3.969326 5.532979 7.041970 5.922778 4.756372 3.578405 2.620029 2.180606 1.102851 4.923121 5.795658 3.537873 3.478716 5.100620 6.989229 8.259613 7.430713 2.639079 0.000000 2.437999 4.043648 2.641446 4.046026 6.154655 4.686246 4.019037 2.263322 2.877343 2.204675 1.101562 3.548552 4.813568 2.672475 2.688643 3.609390 5.511078 7.236125 6.796951 3.093978 1.804698 0.000000 4.922290 2.503965 3.703593 7.527432 9.476615 8.269843 7.232245 5.953510 1.024820 2.111423 3.386821 7.184722 8.239344 6.049022 2.622475 6.754568 8.926431 10.658304 9.837984 2.547776 3.613238 3.784747 0.000000 4.358477 3.803866 4.292699 7.111957 9.110331 7.869301 6.804074 5.446824 1.024330 2.111245 2.674988 6.746424 7.839579 5.557477 3.350907 6.327932 8.557590 10.313347 9.488224 2.581693 2.387372 3.203425 1.708805 0.000000 4.474051 5.868111 3.919222 2.100001 6.090700 3.918968 4.683849 2.270688 4.921887 4.604758 3.635731 2.553507 4.754519 3.571237 4.568972 1.098072 3.420433 6.715941 7.188083 5.589177 4.044255 2.550253 5.719664 5.242614 0.000000 5.998163 7.636283 5.672611 2.126397 6.681949 4.364690 5.762798 3.540421 6.530240 6.345568 5.279599 3.211932 5.484827 4.867214 6.361775 1.107785 2.799728 6.987221 7.948049 7.324359 5.487116 4.242774 7.335451 6.723175 1.801087 0.000000 6.017493 6.739399 4.704571 2.123667 6.662342 4.349198 5.754951 3.566427 6.232855 5.995766 5.263964 3.213170 5.470915 4.874699 5.592481 1.107444 2.771085 6.960810 7.927609 7.017179 5.779157 4.164117 6.870328 6.685316 1.798238 1.797597 0.000000 7.065233 8.486516 6.214296 2.125976 5.652380 3.532177 5.742259 4.354683 8.412275 7.843737 6.956366 3.197750 4.868992 5.433345 7.309838 2.793267 1.107929 5.411739 7.086907 8.714766 7.551723 5.938707 9.079020 8.893359 3.765311 3.203236 2.604828 0.000000 7.094260 9.245264 7.003299 2.123784 5.716285 3.581693 5.796496 4.366323 8.662707 8.148722 7.003959 3.222142 4.925761 5.469361 7.944778 2.777416 1.107623 5.476445 7.156181 9.003697 7.365923 6.023698 9.462687 8.950366 3.770519 2.619098 3.136481 1.796335 0.000000 6.520781 8.844701 6.528534 2.097975 4.179586 2.274681 4.702202 3.923385 8.721469 7.933184 6.843940 2.545337 3.593255 4.727974 7.569385 3.420083 1.098617 3.816911 5.647792 8.655109 7.386703 5.967662 9.488267 9.120012 4.195504 3.774450 3.761312 1.800103 1.802594 0.000000 6.996350 9.787686 7.777261 5.683636 2.124968 3.558272 4.355497 5.770346 10.455461 9.188409 8.290017 4.898637 3.209652 5.451806 8.721358 7.117370 5.438773 1.107864 2.787549 9.439135 8.983309 7.882885 11.129274 10.931828 7.406578 7.751087 7.511275 5.847800 6.181385 4.425056 0.000000 6.479226 9.440620 7.258236 4.182088 2.097738 2.277959 3.924189 4.701893 9.702966 8.579007 7.508521 3.595615 2.546951 4.729769 8.229779 5.649827 3.816664 1.098705 3.422233 8.997303 8.108875 6.945565 10.460115 10.109805 6.065617 6.151216 6.124922 4.393104 4.451621 2.770146 1.801291 0.000000 6.995294 10.448360 8.416992 5.691524 2.125007 3.563862 4.361995 5.766517 10.663762 9.444940 8.322948 4.901882 3.213549 5.453921 9.255496 7.132889 5.451436 1.107796 2.791273 9.693186 8.823202 7.947142 11.451176 10.984619 7.426355 7.556170 7.738865 6.136671 5.935218 4.422363 1.795997 1.801451 0.000000 5.850936 9.604303 7.963048 6.675656 2.125839 4.361468 3.544168 5.747292 9.908594 8.548789 7.552779 5.477953 3.211899 4.864132 8.532852 7.946255 6.979970 2.792362 1.107716 8.502543 8.011366 7.527617 10.652329 10.173301 7.873412 8.490421 8.656491 7.718225 7.578074 6.139517 3.176443 3.774594 2.622804 0.000000 4.300346 7.876820 6.385939 6.080249 2.098191 3.912027 2.251069 4.666119 8.326467 6.915912 6.070729 4.743871 2.544335 3.557314 6.867962 7.180374 6.705608 3.421222 1.098893 6.806024 6.628932 6.155099 9.010875 8.648591 6.910581 7.864404 7.847724 7.371587 7.439298 6.056636 3.767882 4.193876 3.774330 1.802358 0.000000 5.860718 8.888082 7.288604 6.667318 2.125323 4.355404 3.542417 5.754115 9.691027 8.272032 7.523389 5.475071 3.209530 4.867323 7.956848 7.931731 6.965918 2.785559 1.107763 8.220653 8.194480 7.464984 10.312643 10.123551 7.855909 8.663395 8.452417 7.485866 7.768008 6.136296 2.611025 3.767623 3.171983 1.797015 1.801849 0.000000 5.179212 0.995393 2.401363 7.283770 8.483479 7.584505 6.640091 5.894347 3.717667 3.275052 4.500490 6.818815 7.463746 5.824892 1.975332 6.918788 8.469522 9.549007 8.784091 3.512885 5.390494 4.615077 3.344258 4.712855 6.127669 7.856016 6.757228 8.373816 9.310678 8.832663 9.700344 9.430865 10.516401 9.791961 8.086190 8.916032 0.000000 C10H18N6O2S 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 0 268.21099999999984 AuxInfo=1/0/N:16,17,18,19,11,10,15,12,13,14,9,6,8,7,4,5,2,3,1/E:(1,2,3,4)(8,9)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,18.1/rA:37SOO1NNN2N2N2NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s4s6s8;s5s6s7;s1s7s8;s2s3s10;s4;s4;s5;s5;s10;s11;s11;s9;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4810268 0.1914770 0.1563075 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= 11935 NPrTT= 59792 LenC2= 10296 LenP2D= 31924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.51D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1267.29908103893 -1267.23808196508 0.060999073855 -1267.57677077022 -0.338688805142 -1267.24088461805 0.335886152162 -1267.66072854186 -0.419843923808 -1267.70105633973 -0.040327797870 -1267.70491818093 -0.003861841193 -1267.70527610513 -0.000357924202 -1267.70530230305 -0.000026197921 -1267.70541898663 -0.000116683582 -1267.70541485583 0.000004130797 -1267.70541983489 -0.000004979056 -1267.70541985602 -0.000000021131 -1267.70541991174 -0.000000055725 -1267.70541992610 -0.000000014360 -1267.70541992719 -0.000000001087 -1267.70541992724 -0.000000000053 -1267.70541992723 0.000000000015 -1267.70541993 18 1.262699639190e+03 -6.205141111972e+03 2.060864768760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676636. IVT= 186556 IEndB= 186556 NGot= 4160749568 MDV= 3782561753 LenX= 3782561753 LenY= 3782506556 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501058. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.86D+02 1.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.79D+02 3.25D+00. 111 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.94D-01 7.41D-02. 111 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.60D-04 2.16D-03. 76 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.08D-08 2.73D-05. 13 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.29D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.02D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.967 -11.603 204.594 22.412 0.850 123.180 403.093 -17.901 386.100 52.708 5.629 198.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1957S 2017-05-13T04:36:21.000+02:00 -88.08046 -18.81183 -18.76939 -14.02931 -14.02830 -13.98552 -13.98349 -13.98129 -13.98125 -10.03670 -9.99900 -9.99747 -9.98301 -9.95548 -9.91911 -9.91875 -9.91828 -9.91652 -9.91463 -7.68174 -5.70498 -5.69955 -5.69142 -1.01726 -0.93875 -0.93770 -0.88402 -0.85731 -0.81979 -0.80317 -0.79049 -0.71797 -0.66593 -0.65796 -0.64828 -0.64455 -0.62622 -0.60242 -0.54199 -0.52770 -0.51589 -0.49702 -0.47247 -0.46372 -0.44093 -0.43638 -0.43452 -0.42512 -0.41423 -0.41100 -0.40482 -0.39136 -0.37751 -0.37706 -0.36329 -0.36048 -0.35365 -0.35179 -0.35095 -0.34859 -0.33945 -0.33509 -0.33175 -0.32890 -0.29843 -0.29529 -0.29239 -0.27848 -0.27377 -0.23724 -0.20250 -0.19705 -0.19285 -0.18741 -0.18723 -0.18516 -0.05496 -0.03831 -0.02484 0.01315 0.03523 0.03759 0.08635 0.08734 0.08964 0.09063 0.09434 0.09965 0.10601 0.10668 0.12055 0.12606 0.12972 0.14103 0.14333 0.15208 0.16813 0.16964 0.17256 0.17637 0.17701 0.17903 0.18121 0.18804 0.19110 0.19399 0.19935 0.21017 0.21379 0.21737 0.22354 0.23156 0.23467 0.25060 0.25632 0.26192 0.28257 0.28527 0.29172 0.29701 0.30031 0.30480 0.31186 0.31355 0.31816 0.32439 0.33437 0.34435 0.35654 0.36086 0.36411 0.37024 0.38258 0.39184 0.39946 0.41242 0.42202 0.42611 0.44641 0.45001 0.46148 0.46234 0.47364 0.47993 0.49220 0.49606 0.51243 0.52364 0.54777 0.57028 0.58340 0.59780 0.60442 0.61588 0.62128 0.62490 0.64084 0.65427 0.66222 0.67828 0.69335 0.70103 0.72152 0.73708 0.76522 0.77221 0.78592 0.81539 0.83197 0.84156 0.84739 0.85439 0.86042 0.87284 0.88474 0.89441 0.90045 0.91766 0.92963 0.93989 0.94895 0.97349 0.97668 0.98775 1.01736 1.03010 1.03829 1.05477 1.07924 1.08601 1.10887 1.11654 1.12039 1.13223 1.14118 1.16234 1.16686 1.21334 1.23555 1.26735 1.27276 1.32171 1.33131 1.34693 1.39117 1.43193 1.45891 1.51287 1.52034 1.58768 1.71220 5.14913 5.16238 5.26515 7.49911 22.37891 22.42127 22.46299 22.46889 22.54630 22.55548 22.56375 22.58488 22.60348 22.64478 31.46607 31.48608 31.50477 31.52548 31.58345 31.58471 41.45166 41.53286 191.75922 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 S O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.212344 -0.435316 -0.205477 -0.129686 -0.129721 -0.183709 -0.086086 -0.087358 -0.620230 -0.108290 -0.692460 0.181411 0.154360 -0.277106 0.223708 -0.621918 -0.625273 -0.626848 -0.628048 0.243464 0.255253 0.328173 0.300082 0.278605 0.286627 0.217331 0.221836 0.222063 0.219076 0.281064 0.220571 0.280594 0.220136 0.217466 0.297705 0.217761 0.377895 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 S O O N N N N N N C C C C C C C C C C 0.212344 -0.057421 -0.205477 -0.129686 -0.129721 -0.183709 -0.086086 -0.087358 -0.041543 0.135174 -0.109034 0.181411 0.154360 -0.277106 0.223708 0.103876 0.096930 0.094453 0.104885 0.00000 7.66311160e-02 6.08843365e-01 1.64548959e-01 2.47967500e+02 -1.16034351e+01 2.04594185e+02 2.24121174e+01 8.50290739e-01 1.23180249e+02 -5.0259 -3.9598 -0.0018 -0.0018 -0.0007 6.1450 17.5648 21.1956 32.3582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4527 20.9342 32.2281 47.4955 68.0222 74.6608 84.6078 98.0376 110.4731 117.3325 134.7171 152.3317 153.7544 169.3741 175.5227 190.9952 205.4233 243.7315 250.8554 251.7694 276.1107 289.9179 307.9573 329.7962 355.4707 394.5042 409.7005 469.1210 486.4287 524.7531 543.6385 547.4307 577.7548 623.9553 631.8366 635.8689 690.4553 697.6489 735.4234 774.3997 783.8370 811.9004 826.2624 903.1497 929.0273 978.5876 999.5722 1029.4935 1040.3409 1052.8985 1055.6185 1092.7083 1098.1105 1098.7286 1149.3549 1150.2065 1154.7168 1183.0156 1191.3802 1206.3078 1226.7186 1248.0722 1250.2050 1254.0077 1282.5882 1288.5742 1309.4677 1391.0857 1406.2997 1409.0951 1411.8595 1413.6630 1428.6792 1438.7482 1442.9170 1468.1723 1469.4767 1471.6371 1477.8128 1481.7600 1484.2200 1488.9865 1492.7787 1556.7975 1589.7913 1627.9592 1689.6563 2889.3598 2958.3723 2959.5130 2964.0482 2966.5895 3026.5651 3029.4394 3030.6801 3032.4623 3033.8139 3108.2286 3127.1871 3128.2509 3130.2442 3136.4953 3461.3639 3517.4346 3594.4186 6.2338 5.5670 10.7266 4.2718 2.4280 2.7461 2.0820 1.1822 3.1450 1.1369 1.6128 2.6492 1.6076 4.4034 3.7002 6.9376 4.4126 1.4722 2.5458 3.0942 3.4102 2.4294 3.2591 2.8486 3.9282 5.4884 3.4138 4.0267 4.0095 5.4340 4.7001 3.6737 1.3084 3.6589 6.0416 1.9806 4.4161 11.5892 4.3608 2.8735 12.0875 8.9846 5.9881 12.9773 1.8437 2.7868 3.4213 2.3496 2.2995 1.3877 1.3782 2.3772 1.2164 1.2167 1.3700 1.3677 1.1393 7.2202 3.4972 1.4455 2.1717 1.6581 3.2658 1.6367 6.7912 6.9871 1.3766 1.9190 1.2064 1.4986 1.2811 1.2172 3.4262 1.6147 1.1909 1.0518 1.0504 1.1650 1.0561 1.0744 2.4422 1.0466 1.0456 2.5426 3.8550 1.0946 9.1914 1.0811 1.0369 1.0372 1.0374 1.0377 1.0581 1.1011 1.1011 1.1015 1.1015 1.1065 1.0963 1.0957 1.0953 1.0951 1.0445 1.0640 1.0985 0.0011 0.0014 0.0066 0.0057 0.0066 0.0090 0.0088 0.0067 0.0226 0.0092 0.0172 0.0362 0.0224 0.0744 0.0672 0.1491 0.1097 0.0515 0.0944 0.1156 0.1532 0.1203 0.1821 0.1825 0.2924 0.5033 0.3376 0.5221 0.5590 0.8816 0.8184 0.6486 0.2573 0.8393 1.4211 0.4718 1.2404 3.3234 1.3896 1.0153 4.3756 3.4894 2.4087 6.2367 0.9375 1.5724 2.0140 1.4672 1.4664 0.9064 0.9048 1.6723 0.8642 0.8654 1.0663 1.0661 0.8950 5.9536 2.9247 1.2393 1.9255 1.5217 3.0074 1.5164 6.5822 6.8354 1.3908 2.1880 1.4057 1.7531 1.5045 1.4331 4.1203 1.9693 1.4608 1.3358 1.3363 1.4866 1.3590 1.3899 3.1698 1.3671 1.3728 3.6308 5.7406 1.7093 15.4607 5.3177 5.3467 5.3526 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