Gaussian 09 GINC-KIMIK2108 CBGUSER 000010131 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:9,10,8,11,6,7,13,12,5,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s5;s6;s1s2s7;s3s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27250.inp" -scrdir="/scratch/" chk=000010131.chk nprocshared=8 mem=21GB #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 000010131 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 26 12 13 27 13 6 7 9 10 8 11 14 8 12 15 16 17 18 19 20 21 22 23 13 24 25 1.3547 0.981 1.2217 1.3573 0.981 1.2219 1.5428 1.5429 1.5122 1.5173 1.5429 1.5269 1.0998 1.5431 1.5592 1.1007 1.0964 1.0943 1.0963 1.0955 1.0963 1.0955 1.0956 1.0958 1.5078 1.0952 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 8 8 12 6 6 6 7 7 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 13 13 24 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 27 7 9 10 9 10 10 8 11 14 11 14 14 8 12 15 12 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 25 24 25 25 2 7 7 4 11 11 111.9379 111.8861 87.1688 115.8392 113.1207 113.8242 115.4467 109.987 87.1648 116.5434 113.5004 113.4514 112.3739 111.7074 87.154 116.9957 112.9839 116.4245 111.1263 110.4137 87.162 115.2881 115.1424 115.1262 114.9811 108.2044 111.2438 113.3323 111.2775 106.7967 106.421 107.4007 111.1591 111.153 111.7368 107.9153 107.2484 107.4255 114.0517 111.5572 108.8877 106.0219 107.6673 108.4457 124.9992 111.9959 123.0038 123.8565 110.5014 125.6422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 5 11 11 11 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 12 12 12 15 15 15 5 5 8 8 15 15 6 6 24 24 25 25 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 2 7 4 11 8 11 14 8 11 14 8 11 14 8 12 15 8 12 15 8 12 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 16 17 7 16 17 7 16 17 13 24 25 13 24 25 13 24 25 6 16 17 6 16 17 6 16 17 1 2 1 2 1 2 3 4 3 4 3 4 -0.0687 -179.7114 -0.0239 -179.9922 -25.0902 -139.967 88.1167 90.0859 -24.7908 -156.7072 -141.6193 103.5039 -28.4125 25.0868 143.4285 -86.6845 -91.9904 26.3513 156.2383 139.4084 -102.25 27.637 -172.4773 -52.1233 69.0405 -73.6279 46.7261 167.8899 57.7022 178.0562 -60.7799 169.3405 -70.4314 49.565 71.0793 -168.6926 -48.6962 -59.3918 60.8362 -179.1673 25.0877 -91.4491 141.4359 142.8773 26.3405 -100.7745 -89.2026 154.2606 27.1456 167.9413 47.8553 -71.7966 68.9417 -51.1442 -170.7962 -59.3226 -179.4086 60.9395 -25.0863 91.6026 -141.5863 -143.9549 -27.2661 99.5451 88.4867 -154.8245 -28.0134 68.5355 -111.1155 169.5426 -10.1084 -62.5498 117.7993 178.2621 -1.7056 -58.5911 121.4413 57.3185 -122.6492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5319 LenP2D= 18441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.47D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00163 0.00375 0.00408 0.00531 0.00548 0.02241 0.02274 0.02383 0.02454 0.02941 0.03232 0.03366 0.03635 0.04185 0.04318 0.04574 0.04631 0.04907 0.05230 0.05543 0.05606 0.05667 0.05788 0.05852 0.06151 0.07006 0.07394 0.08670 0.08770 0.09594 0.10629 0.11736 0.13087 0.15571 0.15959 0.15979 0.16003 0.16023 0.16106 0.16172 0.16261 0.18333 0.21708 0.22123 0.23771 0.24910 0.24973 0.25087 0.26132 0.27626 0.29093 0.29617 0.30281 0.31030 0.31368 0.32893 0.33678 0.33804 0.34083 0.34101 0.34119 0.34140 0.34169 0.34186 0.34209 0.34256 0.34410 0.35677 0.44211 0.51264 0.51615 0.54018 0.90235 0.95907 RFO step: Lambda=-2.22863011D-07. 1 2 3 0.00147746 0.00000206 0.00000000 0.00000161 0.00000012 0.00000012 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 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 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 2.66024 1.88282 2.36805 2.65499 1.88237 2.36309 2.99906 3.03888 2.91463 2.90342 2.95447 2.89327 2.09085 2.94445 2.83837 2.08438 2.08687 2.07859 2.09012 2.08695 2.08965 2.09027 2.09226 2.08909 2.86835 2.08884 2.09658 1.89965 1.90387 1.50994 1.98640 2.02755 1.96704 2.00122 1.93796 1.56258 2.08537 1.90681 2.07537 1.90931 1.89935 1.55252 2.04847 1.90726 2.05529 1.97039 1.90676 1.55482 1.96518 2.04280 1.93320 2.04097 1.90623 1.92632 1.96342 1.92858 1.87522 1.87617 1.89117 1.93445 1.93521 1.94338 1.88139 1.88408 1.88300 1.95896 1.95533 1.94000 1.88695 1.86898 1.84796 2.11808 1.94624 2.21824 2.12449 1.93708 2.22156 0.00034 -3.10589 0.00440 -3.12707 -0.31461 -2.46863 1.61258 1.66308 -0.49094 -2.69292 -2.33638 1.79279 -0.40919 0.31576 2.42767 -1.67292 -1.68075 0.43116 2.61375 2.36256 -1.80871 0.37387 -2.98191 -0.88770 1.22846 -1.29830 0.79591 2.91207 0.97419 3.06840 -1.09863 2.91260 -1.28176 0.81499 1.19016 -3.00420 -0.90745 -1.06426 1.02457 3.12132 0.32449 -1.63329 2.41953 2.48690 0.52912 -1.70124 -1.60034 2.72506 0.49470 -3.13715 1.01919 -1.04443 1.26903 -0.85781 -2.92143 -0.93167 -3.05851 1.16106 -0.32012 1.66756 -2.41678 -2.42607 -0.43838 1.76047 1.60902 -2.68648 -0.48764 1.61070 -1.49303 -2.84983 0.32962 -0.57214 2.60732 -2.97274 0.17967 -0.80736 2.34505 1.17685 -1.95393 0.00017 0.00001 -0.00030 -0.00001 -0.00002 -0.00007 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00007 0.00003 0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00052 -0.00002 -0.00041 0.00015 -0.00003 -0.00013 -0.00011 -0.00020 0.00006 -0.00014 0.00013 0.00005 -0.00002 -0.00015 0.00005 -0.00002 0.00000 0.00011 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00004 -0.00007 -0.00003 0.00002 -0.00012 -0.00009 -0.00010 -0.00018 0.00020 -0.00030 0.00044 -0.00007 0.00001 -0.00016 0.00007 0.00025 -0.00014 -0.00002 0.00013 -0.00018 0.00017 0.00017 -0.00010 -0.00014 -0.00019 0.00021 0.00006 0.00046 -0.00008 -0.00036 -0.00007 0.00017 0.00004 -0.00003 -0.00008 -0.00004 0.00011 0.00003 0.00005 -0.00006 -0.00013 -0.00002 0.00003 0.00007 -0.00027 0.00009 0.00001 0.00009 0.00025 -0.00057 0.00032 0.00014 -0.00017 0.00004 0.00019 0.00008 0.00012 0.00025 -0.00023 -0.00047 -0.00037 -0.00062 -0.00087 -0.00076 -0.00071 -0.00096 -0.00085 0.00026 0.00048 0.00030 0.00054 0.00076 0.00058 0.00051 0.00073 0.00055 0.00190 0.00192 0.00202 0.00155 0.00157 0.00167 0.00185 0.00187 0.00197 0.00042 0.00044 0.00047 0.00018 0.00020 0.00023 0.00027 0.00029 0.00033 0.00023 -0.00022 0.00004 0.00013 -0.00033 -0.00006 0.00017 -0.00028 -0.00002 0.00142 0.00123 0.00126 0.00134 0.00116 0.00118 0.00136 0.00117 0.00120 -0.00023 -0.00002 -0.00017 -0.00015 0.00007 -0.00008 0.00000 0.00021 0.00006 -0.00217 -0.00228 -0.00201 -0.00213 -0.00214 -0.00225 0.00210 0.00223 0.00226 0.00240 0.00241 0.00254 0.00008 0.00004 -0.00009 -0.00009 0.00000 0.00000 -0.00006 0.00002 -0.00005 0.00002 0.00007 0.00009 0.00000 0.00020 0.00008 -0.00007 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00002 0.00001 0.00002 0.00015 -0.00006 0.00002 0.00024 0.00017 0.00010 0.00001 0.00000 0.00003 -0.00002 -0.00008 -0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00001 -0.00007 -0.00008 -0.00006 0.00002 -0.00005 0.00019 0.00000 -0.00006 -0.00002 -0.00005 -0.00007 0.00015 0.00003 0.00011 -0.00009 -0.00005 -0.00007 0.00006 0.00000 -0.00008 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00013 0.00009 -0.00003 0.00012 -0.00006 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00017 0.00007 -0.00001 0.00023 0.00002 -0.00003 0.00000 0.00010 0.00005 0.00007 -0.00001 -0.00006 -0.00003 -0.00003 -0.00008 0.00006 -0.00010 -0.00014 0.00000 0.00001 -0.00003 0.00011 -0.00018 -0.00015 -0.00006 -0.00004 -0.00001 0.00008 -0.00012 -0.00008 0.00001 0.00057 0.00053 0.00052 0.00045 0.00042 0.00041 0.00051 0.00047 0.00046 -0.00004 0.00002 -0.00012 -0.00004 0.00002 -0.00013 -0.00003 0.00003 -0.00012 -0.00002 -0.00011 -0.00016 -0.00004 -0.00013 -0.00018 -0.00004 -0.00013 -0.00018 0.00005 -0.00003 0.00008 0.00018 0.00010 0.00021 -0.00006 -0.00014 -0.00003 0.00019 0.00008 0.00005 -0.00006 0.00018 0.00006 0.00113 0.00139 0.00114 0.00140 0.00132 0.00157 0.00060 0.00002 -0.00050 0.00007 -0.00003 -0.00013 -0.00017 -0.00018 0.00001 -0.00012 0.00019 0.00014 -0.00002 0.00005 0.00012 -0.00010 -0.00001 0.00011 0.00006 -0.00002 0.00003 0.00003 0.00002 0.00006 0.00008 -0.00008 0.00004 0.00012 0.00007 0.00000 -0.00017 0.00020 -0.00027 0.00042 -0.00015 0.00000 -0.00018 0.00007 0.00030 -0.00016 -0.00003 0.00005 -0.00026 0.00011 0.00019 -0.00016 0.00005 -0.00019 0.00015 0.00005 0.00042 -0.00015 -0.00021 -0.00003 0.00028 -0.00005 -0.00008 -0.00015 0.00002 0.00011 -0.00004 0.00008 -0.00005 -0.00011 0.00000 0.00002 0.00003 -0.00040 0.00018 -0.00002 0.00021 0.00019 -0.00053 0.00034 0.00012 -0.00017 0.00005 0.00036 0.00015 0.00011 0.00048 -0.00021 -0.00050 -0.00037 -0.00052 -0.00082 -0.00069 -0.00072 -0.00102 -0.00089 0.00022 0.00040 0.00036 0.00044 0.00062 0.00057 0.00052 0.00070 0.00065 0.00172 0.00177 0.00196 0.00151 0.00157 0.00175 0.00173 0.00179 0.00198 0.00099 0.00097 0.00100 0.00063 0.00062 0.00064 0.00078 0.00077 0.00079 0.00019 -0.00020 -0.00008 0.00008 -0.00031 -0.00019 0.00014 -0.00026 -0.00014 0.00140 0.00112 0.00110 0.00130 0.00103 0.00101 0.00131 0.00104 0.00102 -0.00019 -0.00004 -0.00009 0.00003 0.00018 0.00013 -0.00007 0.00008 0.00003 -0.00198 -0.00221 -0.00196 -0.00219 -0.00197 -0.00219 0.00322 0.00361 0.00341 0.00379 0.00373 0.00412 2.66085 1.88284 2.36755 2.65505 1.88234 2.36296 2.99889 3.03870 2.91463 2.90330 2.95466 2.89341 2.09083 2.94450 2.83849 2.08428 2.08686 2.07869 2.09017 2.08692 2.08968 2.09031 2.09228 2.08915 2.86843 2.08875 2.09662 1.89977 1.90394 1.50995 1.98623 2.02775 1.96677 2.00165 1.93781 1.56257 2.08519 1.90688 2.07567 1.90915 1.89932 1.55257 2.04820 1.90737 2.05549 1.97024 1.90681 1.55463 1.96532 2.04284 1.93361 2.04082 1.90602 1.92628 1.96370 1.92853 1.87514 1.87601 1.89119 1.93456 1.93517 1.94345 1.88135 1.88397 1.88300 1.95898 1.95536 1.93960 1.88713 1.86896 1.84818 2.11828 1.94571 2.21858 2.12461 1.93691 2.22161 0.00070 -3.10574 0.00451 -3.12660 -0.31482 -2.46913 1.61220 1.66256 -0.49176 -2.69361 -2.33710 1.79177 -0.41008 0.31599 2.42808 -1.67257 -1.68031 0.43178 2.61432 2.36308 -1.80802 0.37453 -2.98019 -0.88593 1.23042 -1.29679 0.79747 2.91382 0.97592 3.07018 -1.09666 2.91358 -1.28079 0.81599 1.19079 -3.00358 -0.90680 -1.06348 1.02533 3.12211 0.32467 -1.63350 2.41945 2.48698 0.52881 -1.70143 -1.60021 2.72481 0.49456 -3.13576 1.02031 -1.04332 1.27033 -0.85679 -2.92042 -0.93035 -3.05748 1.16208 -0.32031 1.66752 -2.41687 -2.42603 -0.43820 1.76060 1.60895 -2.68641 -0.48760 1.60872 -1.49524 -2.85179 0.32744 -0.57410 2.60513 -2.96952 0.18328 -0.80395 2.34885 1.18058 -1.94981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000032 0.009815 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.693428e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 26 12 13 27 13 6 7 9 10 8 11 14 8 12 15 16 17 18 19 20 21 22 23 13 24 25 1.4077 0.9963 1.2531 1.405 0.9961 1.2505 1.587 1.6081 1.5424 1.5364 1.5634 1.5311 1.1064 1.5581 1.502 1.103 1.1043 1.0999 1.106 1.1044 1.1058 1.1061 1.1072 1.1055 1.5179 1.1054 1.1095 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 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 12 13 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 8 8 12 6 6 6 7 7 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 13 13 24 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 27 7 9 10 9 10 10 8 11 14 11 14 14 8 12 15 12 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 25 24 25 25 2 7 7 4 11 11 108.8416 109.0835 86.5133 113.8124 116.1701 112.703 114.6617 111.0369 89.529 119.4828 109.2522 118.9097 109.3953 108.8249 88.9528 117.3685 109.2779 117.7596 112.8952 109.2491 89.0844 112.5963 117.0436 110.7641 116.9388 109.2188 110.3698 112.4957 110.4995 107.4423 107.4965 108.3558 110.8358 110.8795 111.3472 107.7958 107.9496 107.8879 112.24 112.032 111.154 108.114 107.0846 105.8806 121.3573 111.5113 127.0958 121.7243 110.9866 127.2862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 26 26 27 27 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 5 11 11 11 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 12 12 12 15 15 15 5 5 8 8 15 15 6 6 24 24 25 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 2 7 4 11 8 11 14 8 11 14 8 11 14 8 12 15 8 12 15 8 12 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 16 17 7 16 17 7 16 17 13 24 25 13 24 25 13 24 25 6 16 17 6 16 17 6 16 17 1 2 1 2 1 2 3 4 3 4 3 0.0194 -177.9545 0.2522 -179.1681 -18.0259 -141.4421 92.3939 95.2875 -28.1287 -154.2927 -133.8646 102.7192 -23.4448 18.0918 139.0955 -95.8515 -96.2999 24.7037 149.7567 135.3647 -103.6317 21.4213 -170.8507 -50.8615 70.3855 -74.387 45.6021 166.8491 55.8169 175.8061 -62.9469 166.8796 -73.4396 46.6957 68.1911 -172.1281 -51.9928 -60.9775 58.7033 178.8386 18.5917 -93.5809 138.6288 142.4888 30.3163 -97.474 -91.6929 156.1346 28.3443 -179.7457 58.3951 -59.8412 72.7101 -49.1491 -167.3854 -53.3807 -175.2399 66.5238 -18.3418 95.5443 -138.4711 -139.0034 -25.1173 100.8673 92.1898 -153.9241 -27.9395 92.2864 -85.5443 -163.2831 18.8861 -32.781 149.3883 -170.3255 10.2942 -46.2581 134.3617 67.4285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:9,10,8,11,6,7,13,12,5,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s5;s6;s1s2s7;s3s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286096 0.000000 7.767394 6.875071 0.000000 6.910034 5.945836 2.276739 0.000000 3.140042 3.537019 4.960489 4.389845 0.000000 4.375504 4.145862 3.727338 2.870546 1.542838 0.000000 2.418325 2.449243 5.649542 4.543487 1.542935 2.127401 0.000000 3.805439 2.940669 4.399196 3.153106 2.127284 1.542878 1.543087 0.000000 3.321180 3.555949 5.089090 5.091258 1.512161 2.588563 2.559718 2.958266 0.000000 3.595106 4.710068 5.853497 5.329878 1.517330 2.553647 2.587427 3.456378 2.481418 0.000000 5.541572 5.050199 2.355695 2.431808 2.611016 1.526937 3.475984 2.566545 2.943065 3.558301 0.000000 1.354659 1.221725 6.740308 5.784930 2.644935 3.531523 1.559174 2.636953 2.930452 3.611150 4.651956 0.000000 6.704866 5.866572 1.357346 1.221930 3.941020 2.545888 4.458512 3.176678 4.373300 4.887236 1.507772 5.654910 0.000000 4.908698 4.892584 4.065760 2.864788 2.223285 1.099758 2.630490 2.209459 3.516079 2.670323 2.187056 4.174962 2.828002 0.000000 2.729829 3.147102 6.245865 4.860058 2.217745 2.611028 1.100677 2.194751 3.490086 2.707958 4.115192 2.199929 4.967994 2.659607 0.000000 4.062431 2.687534 4.243533 3.353643 2.679278 2.242295 2.240554 1.096432 2.951498 4.164785 2.704579 2.788271 3.225160 3.120506 3.109666 0.000000 4.455534 3.435526 4.667825 2.936826 3.077979 2.238927 2.237190 1.094344 4.046292 4.221296 3.209893 3.267740 3.375456 2.471905 2.451382 1.774669 0.000000 2.811389 3.547817 6.176303 6.143513 2.165639 3.528693 2.938978 3.731497 1.096341 2.723187 4.031726 2.850175 5.464894 4.360784 3.777143 3.732108 4.789140 0.000000 3.569572 3.112451 4.845014 4.900237 2.190630 2.842760 2.767443 2.782797 1.095469 3.462185 2.969040 2.875919 4.200983 3.908610 3.840125 2.376729 3.851427 1.759585 0.000000 4.339355 4.624129 4.778687 5.209770 2.166054 2.937005 3.503276 3.693647 1.096335 2.748273 2.828213 4.023925 4.297296 3.788048 4.350488 3.670900 4.756875 1.755986 1.766445 0.000000 3.119511 4.703382 6.832808 6.341306 2.168510 3.499948 2.948919 4.132183 2.736401 1.095508 4.510494 3.539638 5.890526 3.698388 3.038948 4.754083 4.926007 2.519177 3.748991 3.101936 0.000000 4.558836 5.586908 5.607519 5.448233 2.168502 2.903286 3.522926 4.113910 2.747920 1.095599 3.480223 4.558332 4.832887 2.989854 3.730497 4.729313 4.909311 3.081356 3.773815 2.559380 1.771691 0.000000 4.010298 5.124061 6.140672 5.287947 2.175950 2.751680 2.791621 3.620912 3.449963 1.095848 3.944955 3.998679 5.061373 2.433673 2.482877 4.528163 4.134138 3.737457 4.329927 3.763276 1.764358 1.766437 0.000000 5.422975 4.730328 2.559836 3.089604 2.813173 2.181715 3.649364 2.775011 2.585142 3.965717 1.095191 4.507160 2.093884 3.101665 4.505017 2.494695 3.577084 3.658625 2.300564 2.444886 4.754191 3.910870 4.568312 0.000000 6.047774 5.886535 2.576115 3.116321 2.949177 2.148687 4.126358 3.493785 3.217313 3.465949 1.096194 5.344488 2.116185 2.515494 4.670931 3.734411 4.149708 4.236946 3.510059 2.765119 4.440886 3.057779 3.874170 1.777864 0.000000 0.980957 2.423590 8.502072 7.699797 4.029556 5.255301 3.295821 4.564839 3.971511 4.516026 6.339076 1.946872 7.485289 5.847123 3.637119 4.659299 5.187283 3.323204 4.072629 4.974920 3.952433 5.432977 4.972440 6.104537 6.876857 0.000000 8.554995 7.525776 0.980980 2.406041 5.811919 4.482416 6.368109 5.017017 6.012982 6.713922 3.234444 7.465388 1.948690 4.706065 6.903394 4.850313 5.106016 7.103511 5.715117 5.748956 7.716749 6.498342 6.913728 3.468745 3.489164 9.283764 0.000000 1.5153131 0.4247623 0.3835645 -10.03313 -9.91548 -9.91173 -9.90902 -9.90210 -9.88600 -9.88501 -9.87735 -1.03782 -1.03656 -0.95188 -0.95177 -0.81012 -0.71018 -0.68149 -0.63935 -0.62718 -0.58887 -0.54689 -0.53977 -0.48368 -0.45528 -0.44649 -0.43534 -0.42731 -0.41624 -0.41456 -0.40179 -0.38433 -0.37344 -0.36588 -0.35777 -0.34323 -0.33988 -0.33242 -0.32707 -0.31397 -0.29044 -0.28848 -0.28262 -0.28129 -0.26848 -0.25485 -0.23147 -0.22724 -0.04096 -0.03890 0.03361 0.03901 0.07545 0.08694 0.09411 0.09861 0.10622 0.12142 0.13474 0.14090 0.14615 0.15769 0.16817 0.17264 0.17750 0.18512 0.19016 0.19595 0.20238 0.21613 0.21889 0.22281 0.23509 0.24544 0.26142 0.26366 0.27777 0.28885 0.30078 0.30515 0.31467 0.33214 0.34337 0.35362 0.36421 0.37466 0.38940 0.39881 0.42484 0.43286 0.43692 0.44700 0.46332 0.48092 0.49036 0.50951 0.51829 0.52689 0.53026 0.54952 0.57241 0.58767 0.60352 0.61206 0.63004 0.64924 0.65538 0.67813 0.70409 0.74140 0.76103 0.78849 0.81068 0.82825 0.84289 0.85815 0.87393 0.89613 0.91425 0.93037 0.94663 0.97700 0.99134 1.00981 1.04289 1.07601 1.09234 1.12434 1.13364 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13230 0.85941 0.95275 0.86695 1.02669 1.21476 1.23473 0.21179 0.43140 0.46292 1.13248 0.85919 0.97586 0.83539 1.28201 1.06211 1.05461 0.43948 0.23662 0.32888 1.13229 0.85942 0.95170 0.86988 1.03271 1.23106 1.21468 0.22248 0.45076 0.43241 1.13248 0.85921 0.97457 0.84065 1.27898 1.05643 1.06544 0.43445 0.29573 0.27456 1.17432 0.81393 0.73043 0.47707 0.85092 0.86660 0.87673 0.01158 -0.03446 -0.12138 1.17429 0.81405 0.72371 0.59443 0.85867 0.87312 0.90162 0.01048 0.03569 0.14088 1.17431 0.81397 0.72593 0.62899 0.84483 0.88146 0.90816 0.05678 0.05211 0.16604 1.17426 0.81419 0.72516 0.64424 0.83836 0.88949 0.94434 0.09598 0.12128 0.32883 1.17418 0.81422 0.72329 0.71996 0.93294 0.92982 0.87848 0.24339 0.24699 0.14119 1.17422 0.81421 0.72786 0.69189 0.92676 0.89108 0.91190 0.24768 0.16304 0.22210 1.17419 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AuxInfo=1/0/N:9,10,8,11,6,7,13,12,5,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s5;s6;s1s2s7;s3s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321203 0.000000 8.032231 6.818602 0.000000 7.123005 6.304604 2.320625 0.000000 3.392287 3.435007 5.094229 4.478306 0.000000 4.525133 4.079207 3.762561 2.893803 1.587034 0.000000 2.405909 2.469168 5.757736 4.725758 1.608108 2.189582 0.000000 3.821580 3.032122 4.492364 3.393358 2.218607 1.563436 1.558137 0.000000 3.734397 3.284079 5.271306 5.298085 1.542353 2.621845 2.622862 3.109370 0.000000 3.845963 4.638071 6.035951 5.293067 1.536422 2.651430 2.647353 3.521922 2.537863 0.000000 5.800489 4.947861 2.409429 2.483415 2.693428 1.531054 3.567706 2.665116 3.038317 3.687334 0.000000 1.407741 1.253119 6.784704 5.989852 2.657588 3.511659 1.502001 2.619899 2.954624 3.639843 4.672525 0.000000 6.918082 5.939695 1.404958 1.250494 4.012100 2.531244 4.561634 3.300209 4.520354 4.934217 1.517864 5.728394 0.000000 4.993062 4.913894 4.064479 2.695626 2.213781 1.106430 2.691677 2.194862 3.516625 2.695135 2.159061 4.168305 2.716533 0.000000 2.485865 3.278266 6.399731 5.039081 2.230210 2.729119 1.103005 2.231965 3.501478 2.675177 4.242710 2.136583 5.095873 2.798303 0.000000 4.090522 2.637840 4.367918 3.737191 2.767594 2.233977 2.206209 1.104322 3.119542 4.249470 2.813911 2.714011 3.431079 3.101884 3.105172 0.000000 4.373678 3.700713 4.745642 3.196254 3.164850 2.284289 2.278277 1.099940 4.198081 4.262458 3.310346 3.288661 3.497524 2.481708 2.532115 1.796967 0.000000 3.311067 3.261570 6.373153 6.349392 2.188552 3.570853 2.990020 3.871189 1.106043 2.757812 4.135791 2.899156 5.616632 4.367464 3.745287 3.889668 4.930255 0.000000 3.912925 2.767106 5.017380 5.215005 2.214024 2.840499 2.794446 2.931834 1.104364 3.514029 3.044574 2.859270 4.393061 3.897417 3.845838 2.555578 4.016237 1.781912 0.000000 4.787161 4.346191 4.978288 5.354262 2.190020 2.962767 3.573513 3.841419 1.105796 2.816762 2.915918 4.056119 4.421863 3.768226 4.373441 3.852939 4.901706 1.783685 1.792082 0.000000 3.390113 4.597396 7.036000 6.338047 2.189311 3.589068 2.974289 4.183483 2.804442 1.106126 4.650574 3.559250 5.961830 3.725615 2.930193 4.825504 4.947753 2.567019 3.804625 3.202694 0.000000 4.856133 5.467553 5.855547 5.408711 2.190659 3.030005 3.601604 4.223923 2.787280 1.107178 3.649205 4.587909 4.910672 3.040502 3.734132 4.867163 4.997472 3.085308 3.827075 2.612288 1.788280 0.000000 4.165644 5.150741 6.255864 5.132162 2.195289 2.835551 2.855536 3.632378 3.508408 1.105497 4.032623 4.041027 5.029447 2.455415 2.483158 4.557846 4.112922 3.788599 4.377910 3.822846 1.788668 1.788818 0.000000 5.794011 4.580638 2.551595 3.227196 2.984988 2.199014 3.776110 2.895972 2.800323 4.197903 1.105366 4.571610 2.137529 3.096428 4.654791 2.620519 3.679221 3.886012 2.470565 2.678103 5.010257 4.185638 4.741810 0.000000 6.320456 5.702163 2.699226 3.109731 2.983388 2.191128 4.210925 3.595665 3.200846 3.585597 1.109465 5.334194 2.127039 2.557540 4.801515 3.829901 4.273869 4.234216 3.471787 2.719133 4.565220 3.216685 3.992363 1.767454 0.000000 0.996347 2.384994 8.714661 7.928548 4.214707 5.358369 3.267286 4.565053 4.281307 4.723052 6.538651 1.969871 7.672365 5.912849 3.450873 4.646557 5.120024 3.716277 4.318483 5.332164 4.178255 5.678075 5.122931 6.400272 7.077949 0.000000 8.780199 7.547824 0.996109 2.391315 5.922033 4.489329 6.460221 5.098681 6.208770 6.835812 3.276379 7.520123 1.970090 4.644218 7.027572 5.000928 5.162021 7.313816 5.934687 5.956253 7.865202 6.681353 6.945331 3.491837 3.586669 9.475806 0.000000 1.4784391 0.3982014 0.3727675 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= 155 155 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5301 LenP2D= 18279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.035741882979 -651.164582177292 -0.128840294313 -651.261537097211 -0.096954919919 -650.532279065894 0.729258031317 -651.365248220172 -0.832969154278 -651.423832498173 -0.058584278002 -651.432925172352 -0.009092674179 -651.433169802100 -0.000244629748 -651.433177962759 -0.000008160659 -651.433311646869 -0.000133684110 -651.433311237669 0.000000409201 -651.433311961207 -0.000000723539 -651.433312048099 -0.000000086892 -651.433312061141 -0.000000013042 -651.433312061499 -0.000000000358 -651.433312061571 -0.000000000072 -651.433312061589 -0.000000000018 -651.433312061592 -0.000000000003 -651.433312062 18 6.492579134217e+02 -3.211551859662e+03 1.067445171228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28686835e-02 9.84575418e-01 -2.99681048e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016723864 0.024179080 0.006799556 0.007171543 -0.037761400 -0.025127696 -0.017379983 0.010421430 -0.024243228 -0.007433871 -0.030042627 0.034962444 0.007001059 0.034003595 0.017333160 -0.022161649 -0.018240529 -0.028092797 0.028981973 -0.023429901 -0.021058615 -0.000803940 -0.019456266 0.028825859 0.000093060 -0.000497788 -0.012573813 0.005939860 0.007474807 0.001980044 -0.002243432 0.007736557 0.009037969 -0.047545684 0.020664110 0.036732557 0.026417116 0.021439621 -0.007189870 0.001053203 0.001149274 0.001446077 0.002876896 0.002873402 0.000751893 0.001859377 0.001615132 -0.004141527 -0.001763774 -0.005749825 0.000765893 0.006290857 0.001427316 0.001220743 -0.001396864 -0.006000942 -0.002907908 -0.004271628 0.004154933 -0.001599615 0.006631219 0.002848205 -0.001515744 -0.004224719 0.005900243 -0.002768448 -0.001083512 -0.001182656 0.006462024 0.003166123 0.002238254 -0.005878746 -0.004679436 0.007031989 -0.006020588 0.010147482 -0.005451685 -0.006572974 -0.009365139 -0.007344329 0.003373351 0.047545684 0.015258916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.452909429746 -651.453139380754 -0.000229951008 -651.453138741041 0.000000639713 -651.453139949552 -0.000001208510 -651.453141329550 -0.000001379998 -651.453180706104 -0.000039376555 -651.453180954283 -0.000000248179 -651.453180928270 0.000000026013 -651.453180963184 -0.000000034915 -651.453180967622 -0.000000004438 -651.453180967781 -0.000000000159 -651.453180967802 -0.000000000021 -651.453180967805 -0.000000000003 -651.453180968 13 6.484183440126e+02 -3.179197448409e+03 1.051760245872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813897 -18.810297 -18.771935 -18.766534 -10.043117 -10.035121 -9.931411 -9.921709 -9.919981 -9.912061 -9.897908 -9.890704 -9.889918 -1.020103 -1.014425 -0.940173 -0.934174 -0.795827 -0.712188 -0.682370 -0.640899 -0.625762 -0.577791 -0.546423 -0.527919 -0.475685 -0.455518 -0.449604 -0.433557 -0.421859 -0.416581 -0.412673 -0.400458 -0.379625 -0.370368 -0.363805 -0.354592 -0.347761 -0.344404 -0.337913 -0.329815 -0.315486 -0.297509 -0.285925 -0.279715 -0.275528 -0.270059 -0.263595 -0.237684 -0.231886 -0.056841 -0.055769 0.033796 0.036603 0.069426 0.082817 0.090015 0.097256 0.099570 0.113986 0.121670 0.130121 0.138506 0.145033 0.149097 0.159238 0.161697 0.172424 0.177596 0.188911 0.192928 0.197278 0.202906 0.212324 0.225869 0.235693 0.251631 0.255490 0.263768 0.281199 0.287711 0.305599 0.318864 0.325400 0.342948 0.352092 0.357933 0.370278 0.378014 0.390211 0.401439 0.416994 0.420616 0.431182 0.445320 0.461614 0.476759 0.484550 0.495027 0.502847 0.523780 0.535967 0.568334 0.581520 0.602527 0.606413 0.616551 0.640694 0.658568 0.684740 0.699163 0.737247 0.757819 0.785045 0.804035 0.815182 0.828870 0.839122 0.858631 0.888732 0.893738 0.914978 0.957597 0.976539 0.983350 0.991276 1.032145 1.045145 1.079408 1.098152 1.103294 1.122675 1.155059 1.163929 1.199354 1.226531 1.244845 1.282930 1.341564 1.412550 1.557146 1.573557 1.629134 1.693745 1.723542 22.357958 22.426968 22.518941 22.587369 22.602396 22.649351 22.663042 22.675640 22.722392 41.451997 41.461962 41.526136 41.545515 29.116099 29.116130 29.117103 29.117007 15.957743 15.956865 15.960063 15.955179 15.955765 15.957815 15.957057 15.955882 15.956194 2.510815 2.508759 2.857334 2.856381 1.345307 1.507574 1.411973 1.637995 1.335709 1.789893 1.422591 1.858306 1.257001 1.561068 1.445119 1.162090 1.393225 2.145580 2.042704 1.546058 1.317750 1.176058 1.530935 1.566556 1.257510 1.567418 1.859787 1.763458 1.149903 1.394708 1.422890 2.305304 2.301028 1.628831 1.472855 2.423336 2.396458 2.274099 2.261682 1.550030 1.544333 1.161128 1.229006 1.301945 1.396443 1.166183 1.206643 1.580045 1.502947 1.414384 1.792335 1.504664 1.287302 1.923152 1.284825 1.224447 0.900444 1.362072 1.625272 1.423660 1.483371 1.472914 1.485562 1.428761 1.525559 1.589765 1.441295 1.665994 1.426641 1.483844 1.964916 1.505738 1.641761 2.195401 1.929570 1.964348 1.775389 2.326004 2.257304 2.118508 2.081573 2.436347 2.388246 1.943045 3.152428 2.226940 2.229942 2.782759 2.019324 1.938892 2.084235 2.479306 2.501266 2.263278 2.114716 2.270681 2.570388 2.310645 2.543757 2.552063 2.774615 2.649656 2.673172 2.750376 2.898765 2.880490 2.934285 2.958713 2.911899 2.892849 2.767200 3.068505 2.981875 2.698401 2.889400 2.675901 2.729264 2.655599 2.850110 2.707126 2.699941 2.703203 2.843623 2.711048 2.888988 2.895497 2.911358 3.278003 4.761835 4.800920 5.186533 5.209682 57.410352 57.404399 57.411986 57.403182 57.404917 57.392934 57.389896 57.392788 57.370995 105.854352 105.853437 105.842232 105.841185 6.484183440126D+02 PT1715.300S 2017-04-17T04:21:47.000+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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.393709 -0.206646 -0.397389 -0.212507 0.354241 -0.126939 -0.252579 -0.576136 -0.804454 -0.770755 -0.579658 0.100123 0.159045 0.270757 0.274179 0.245081 0.273603 0.235545 0.239318 0.225941 0.233050 0.210333 0.216129 0.273487 0.255943 0.375805 0.378192 0.00000 -10.03512 -9.93141 -9.92171 -9.91998 -9.91206 -9.89791 -9.89070 -9.88992 -1.02010 -1.01443 -0.94017 -0.93417 -0.79583 -0.71219 -0.68237 -0.64090 -0.62576 -0.57779 -0.54642 -0.52792 -0.47568 -0.45552 -0.44960 -0.43356 -0.42186 -0.41658 -0.41267 -0.40046 -0.37963 -0.37037 -0.36380 -0.35459 -0.34776 -0.34440 -0.33791 -0.32981 -0.31549 -0.29751 -0.28592 -0.27972 -0.27553 -0.27006 -0.26359 -0.23768 -0.23189 -0.05684 -0.05577 0.03380 0.03660 0.06943 0.08282 0.09002 0.09726 0.09957 0.11399 0.12167 0.13012 0.13851 0.14503 0.14910 0.15924 0.16170 0.17242 0.17760 0.18891 0.19293 0.19728 0.20291 0.21232 0.22587 0.23569 0.25163 0.25549 0.26377 0.28120 0.28771 0.30560 0.31886 0.32540 0.34295 0.35209 0.35793 0.37028 0.37801 0.39021 0.40144 0.41699 0.42062 0.43118 0.44532 0.46161 0.47676 0.48455 0.49503 0.50285 0.52378 0.53597 0.56833 0.58152 0.60253 0.60641 0.61655 0.64069 0.65857 0.68474 0.69916 0.73725 0.75782 0.78505 0.80403 0.81518 0.82887 0.83912 0.85863 0.88873 0.89374 0.91498 0.95760 0.97654 0.98335 0.99128 1.03214 1.04515 1.07941 1.09815 1.10329 1.12267 1.15506 1.16393 1.19935 1.22653 1.24484 1.28293 1.34156 1.41255 1.55715 1.57356 1.62913 1.69374 1.72354 22.35796 22.42697 22.51894 22.58737 22.60240 22.64935 22.66304 22.67564 22.72239 41.45200 41.46196 41.52614 41.54552 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81390 -18.81030 -18.77193 -18.76653 -10.04312 -10.03512 -9.93141 -9.92171 -9.91998 -9.91206 -9.89791 -9.89070 -9.88992 -1.02010 -1.01443 -0.94017 -0.93417 -0.79583 -0.71219 -0.68237 -0.64090 -0.62576 -0.57779 -0.54642 -0.52792 -0.47568 -0.45552 -0.44960 -0.43356 -0.42186 -0.41658 -0.41267 -0.40046 -0.37963 -0.37037 -0.36380 -0.35459 -0.34776 -0.34440 -0.33791 -0.32981 -0.31549 -0.29751 -0.28592 -0.27972 -0.27553 -0.27006 -0.26359 -0.23768 -0.23189 -0.05684 -0.05577 0.03380 0.03660 0.06943 0.08282 0.09002 0.09726 0.09957 0.11399 0.12167 0.13012 0.13851 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13239 0.85934 0.95581 0.88980 0.99158 1.23089 1.21615 0.21218 0.47918 0.44994 1.13254 0.85915 0.97671 0.85329 1.30320 1.03251 1.03904 0.46092 0.31154 0.27158 1.13238 0.85935 0.95524 0.89055 1.02499 1.22968 1.18671 0.24513 0.46964 0.42144 1.13254 0.85915 0.97759 0.85419 1.26874 1.04398 1.06161 0.43778 0.34856 0.24723 1.17447 0.81392 0.72925 0.52462 0.82489 0.83816 0.86638 0.04136 -0.00618 -0.09166 1.17435 0.81408 0.72282 0.59864 0.84912 0.85569 0.90174 0.00575 0.04360 0.11245 1.17431 0.81401 0.72672 0.61252 0.85818 0.86423 0.91143 0.03784 0.07120 0.15583 1.17430 0.81421 0.72444 0.65582 0.82720 0.88267 0.94470 0.11013 0.12536 0.29887 1.17422 0.81426 0.72230 0.72187 0.92252 0.92700 0.86757 0.22011 0.24396 0.13878 1.17425 0.81426 0.72656 0.70546 0.92098 0.88238 0.90669 0.24176 0.16464 0.21522 1.17422 0.81413 0.72718 0.66672 0.86224 0.91273 0.92245 0.08917 0.21716 0.17710 1.17471 0.81381 0.81252 0.26186 0.84157 0.76419 0.80952 0.10445 0.15010 0.13253 1.17472 0.81390 0.81017 0.24786 0.84215 0.75500 0.81120 0.11337 0.17193 0.08332 0.51471 0.23306 0.51207 0.21587 0.50930 0.25417 0.51548 0.21800 0.50971 0.26959 0.51049 0.24642 0.51098 0.27527 0.50863 0.26114 0.50924 0.27857 0.51168 0.27028 0.50716 0.22708 0.50486 0.23951 0.47399 0.15173 0.47310 0.14953 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.417260 -0.240461 -0.415101 -0.231378 0.284790 -0.078252 -0.226258 -0.557689 -0.752594 -0.752189 -0.563101 0.134745 0.176373 0.252231 0.272062 0.236530 0.266526 0.220706 0.243090 0.213745 0.230222 0.212188 0.218034 0.265757 0.255631 0.374287 0.377367 0.00000 -8.99217575e-04 8.06403020e-01 -1.31688891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0023 2.0497 -0.3347 2.0768 -68.1185 -79.4012 -83.5261 1.7658 3.8497 -1.4704 8.8968 -2.3860 -6.5108 1.7658 3.8497 -1.4704 -4.6167 -12.0615 9.7965 -12.3400 -22.1638 -18.6982 9.7962 -0.1352 5.1194 -16.6429 -1945.7617 -672.7112 -425.5267 26.2155 -11.2654 -1.3177 -22.8862 22.1332 -6.5752 -555.7288 -610.8040 -189.1423 10.7201 27.1569 -2.0138 0 -651.453181 6.385E-9 7.184E-5 6.6145387,-1.7739142,-4.8406245,1.3128548,2.8621284,-1.0932076 C01 [X(C9H14O4)] -0.0008992 0.806403 -0.1316889 @ 0.000113928 0.000065725 0.000101384 0.000004414 0.000172262 0.000250734 0.000006928 0.000010287 -0.000007117 0.000006445 0.000044268 -0.000063148 -0.000012103 0.000010326 0.000032975 0.000025880 0.000030706 -0.000011280 0.000062659 0.000040925 0.000095725 0.000002503 -0.000036684 -0.000019476 -0.000034415 -0.000060748 0.000042863 -0.000015591 -0.000010953 -0.000046803 -0.000036308 0.000046156 -0.000083318 -0.000149709 -0.000243450 -0.000381698 -0.000033805 -0.000090659 0.000084096 0.000002459 -0.000013985 -0.000006379 -0.000034676 -0.000014613 -0.000025819 -0.000017268 -0.000009717 0.000009442 -0.000000864 -0.000022885 0.000017866 0.000021692 0.000000267 -0.000008608 0.000014141 0.000013502 -0.000014992 0.000010695 0.000024858 0.000002706 0.000008941 0.000013629 0.000007364 -0.000007510 0.000005182 -0.000002884 0.000004647 0.000001313 0.000025012 0.000014498 -0.000007043 0.000010822 0.000014531 0.000011695 0.000007080 0.000013327 0.000007253 0.000008803 0.000014562 0.000012385 -0.000025347 172.09389999999996 AuxInfo=1/0/N:9,10,8,11,6,7,13,12,5,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s5;s6;s1s2s7;s3s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000010131 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:9,10,8,11,6,7,13,12,5,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s5;s6;s1s2s7;s3s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32677.inp" -scrdir="/scratch/" chk=000010131-Freq.chk nprocshared=12 mem=21GB #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 000010131 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000446 0.000090 0.035776 0.009390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.746915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.5656459630 158 368 158 50 50 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 27 27 27 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 0 172.09389999999996 AuxInfo=1/0/N:9,10,8,11,6,7,13,12,5,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s5;s6;s1s2s7;s3s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321203 0.000000 8.032231 6.818603 0.000000 7.123005 6.304604 2.320626 0.000000 3.392287 3.435007 5.094230 4.478307 0.000000 4.525133 4.079208 3.762561 2.893803 1.587035 0.000000 2.405908 2.469168 5.757737 4.725758 1.608109 2.189582 0.000000 3.821579 3.032122 4.492364 3.393357 2.218607 1.563436 1.558137 0.000000 3.734397 3.284079 5.271307 5.298086 1.542353 2.621845 2.622863 3.109370 0.000000 3.845962 4.638070 6.035952 5.293068 1.536421 2.651430 2.647353 3.521921 2.537863 0.000000 5.800488 4.947861 2.409429 2.483416 2.693428 1.531054 3.567707 2.665115 3.038318 3.687334 0.000000 1.407740 1.253119 6.784705 5.989852 2.657588 3.511660 1.502001 2.619899 2.954624 3.639843 4.672525 0.000000 6.918082 5.939695 1.404958 1.250495 4.012100 2.531244 4.561634 3.300209 4.520355 4.934217 1.517864 5.728394 0.000000 4.993063 4.913895 4.064479 2.695626 2.213782 1.106430 2.691677 2.194862 3.516626 2.695135 2.159061 4.168306 2.716532 0.000000 2.485865 3.278266 6.399731 5.039081 2.230210 2.729119 1.103004 2.231964 3.501478 2.675176 4.242709 2.136583 5.095873 2.798303 0.000000 4.090522 2.637841 4.367918 3.737191 2.767595 2.233977 2.206209 1.104322 3.119543 4.249470 2.813910 2.714012 3.431079 3.101884 3.105172 0.000000 4.373677 3.700712 4.745642 3.196254 3.164850 2.284289 2.278276 1.099940 4.198081 4.262457 3.310345 3.288661 3.497525 2.481708 2.532114 1.796966 0.000000 3.311067 3.261570 6.373153 6.349393 2.188552 3.570853 2.990021 3.871189 1.106043 2.757811 4.135791 2.899155 5.616632 4.367464 3.745287 3.889669 4.930254 0.000000 3.912925 2.767106 5.017380 5.215006 2.214024 2.840500 2.794447 2.931835 1.104364 3.514029 3.044574 2.859270 4.393062 3.897418 3.845838 2.555579 4.016237 1.781912 0.000000 4.787161 4.346191 4.978288 5.354263 2.190020 2.962768 3.573514 3.841419 1.105796 2.816762 2.915918 4.056119 4.421863 3.768227 4.373441 3.852940 4.901705 1.783686 1.792082 0.000000 3.390112 4.597396 7.036000 6.338047 2.189310 3.589068 2.974289 4.183483 2.804442 1.106125 4.650574 3.559249 5.961830 3.725616 2.930193 4.825504 4.947753 2.567018 3.804624 3.202694 0.000000 4.856133 5.467553 5.855548 5.408711 2.190659 3.030005 3.601605 4.223923 2.787280 1.107179 3.649205 4.587910 4.910672 3.040502 3.734133 4.867164 4.997472 3.085309 3.827075 2.612289 1.788280 0.000000 4.165644 5.150741 6.255864 5.132162 2.195289 2.835551 2.855536 3.632378 3.508408 1.105498 4.032623 4.041027 5.029447 2.455415 2.483158 4.557846 4.112921 3.788599 4.377910 3.822846 1.788669 1.788819 0.000000 5.794011 4.580638 2.551596 3.227197 2.984988 2.199014 3.776111 2.895973 2.800323 4.197903 1.105366 4.571610 2.137530 3.096429 4.654791 2.620519 3.679222 3.886012 2.470565 2.678102 5.010256 4.185638 4.741810 0.000000 6.320456 5.702163 2.699226 3.109732 2.983389 2.191128 4.210926 3.595665 3.200847 3.585598 1.109465 5.334195 2.127039 2.557541 4.801515 3.829901 4.273869 4.234217 3.471787 2.719133 4.565221 3.216685 3.992363 1.767454 0.000000 0.996348 2.384994 8.714661 7.928549 4.214707 5.358370 3.267286 4.565053 4.281307 4.723051 6.538651 1.969870 7.672365 5.912850 3.450874 4.646557 5.120023 3.716277 4.318483 5.332165 4.178255 5.678076 5.122931 6.400272 7.077950 0.000000 8.780198 7.547824 0.996108 2.391315 5.922034 4.489329 6.460221 5.098680 6.208770 6.835812 3.276379 7.520123 1.970090 4.644217 7.027572 5.000927 5.162021 7.313816 5.934687 5.956252 7.865202 6.681353 6.945331 3.491837 3.586669 9.475806 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:9,10,8,11,6,7,13,12,5,3,4,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27OO1OO1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s5;s5;s6;s1s2s7;s3s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4784391 0.3982014 0.3727675 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= 5671 NPrTT= 28756 LenC2= 5301 LenP2D= 18279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.074388873610 -651.193066344103 -0.118677470493 -651.259041567400 -0.065975223298 -650.631292113636 0.627749453764 -651.403633512020 -0.772341398384 -651.437374239006 -0.033740726985 -651.452915959176 -0.015541720170 -651.453207277281 -0.000291318105 -651.453215613550 -0.000008336270 -651.453217249250 -0.000001635700 -651.453195431617 0.000021817634 -651.453195544871 -0.000000113255 -651.453195562679 -0.000000017808 -651.453195679143 -0.000000116464 -651.453195695327 -0.000000016184 -651.453195695494 -0.000000000166 -651.453195695539 -0.000000000046 -651.453195695525 0.000000000015 -651.453195696 18 6.484181935776e+02 -3.179197171790e+03 1.051760136554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002005. IVT= 96604 IEndB= 96604 NGot= 2818572288 MDV= 2739580044 LenX= 2739580044 LenY= 2739554639 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913359. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.20D+02 4.67D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 6.57D+01 2.05D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.77D-01 4.45D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 6.81D-05 8.22D-04. 48 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 5.47D-09 7.90D-06. 3 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 4.22D-13 6.49D-08. 1 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 2.46D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.241 -2.476 96.206 1.238 -0.641 94.931 180.853 -6.110 164.488 8.160 -8.288 188.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT963.200S 2017-04-17T04:23:16.000+02:00 -18.81390 -18.81029 -18.77193 -18.76653 -10.04311 -10.03513 -9.93142 -9.92171 -9.91999 -9.91206 -9.89791 -9.89071 -9.88992 -1.02010 -1.01442 -0.94017 -0.93417 -0.79583 -0.71219 -0.68237 -0.64090 -0.62576 -0.57779 -0.54642 -0.52792 -0.47569 -0.45552 -0.44961 -0.43356 -0.42186 -0.41658 -0.41267 -0.40046 -0.37962 -0.37037 -0.36381 -0.35459 -0.34776 -0.34441 -0.33791 -0.32981 -0.31549 -0.29751 -0.28593 -0.27971 -0.27552 -0.27006 -0.26360 -0.23768 -0.23188 -0.05684 -0.05577 0.03380 0.03660 0.06943 0.08281 0.09001 0.09726 0.09956 0.11398 0.12167 0.13011 0.13851 0.14503 0.14909 0.15924 0.16170 0.17242 0.17759 0.18891 0.19293 0.19728 0.20290 0.21232 0.22586 0.23568 0.25163 0.25549 0.26377 0.28120 0.28771 0.30562 0.31886 0.32539 0.34294 0.35208 0.35792 0.37027 0.37800 0.39021 0.40144 0.41699 0.42060 0.43118 0.44528 0.46162 0.47672 0.48455 0.49501 0.50284 0.52378 0.53596 0.56834 0.58150 0.60253 0.60642 0.61654 0.64067 0.65856 0.68474 0.69918 0.73724 0.75783 0.78504 0.80403 0.81518 0.82886 0.83912 0.85861 0.88873 0.89373 0.91498 0.95760 0.97653 0.98336 0.99126 1.03216 1.04515 1.07940 1.09814 1.10329 1.12266 1.15506 1.16393 1.19934 1.22652 1.24485 1.28293 1.34156 1.41255 1.55714 1.57355 1.62913 1.69374 1.72354 22.35795 22.42696 22.51894 22.58736 22.60239 22.64934 22.66303 22.67563 22.72238 41.45200 41.46197 41.52614 41.54552 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.417256 -0.240457 -0.415100 -0.231392 0.284800 -0.078367 -0.226493 -0.557453 -0.752532 -0.752274 -0.563040 0.134776 0.176371 0.252229 0.272070 0.236504 0.266498 0.220746 0.243098 0.213769 0.230252 0.212208 0.218031 0.265733 0.255624 0.374287 0.377368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.042969 -0.240457 -0.037732 -0.231392 0.284800 0.173862 0.045578 -0.054451 -0.074919 -0.091782 -0.041683 0.134776 0.176371 0.00000 -9.01601159e-03 7.91832265e-01 2.01541645e-01 1.27240581e+02 -2.47594246e+00 9.62061438e+01 1.23763399e+00 -6.41411127e-01 9.49310338e+01 -13.9409 -8.4901 -0.0005 0.0006 0.0007 11.8801 24.7522 39.6381 41.3774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5933 39.5616 41.2940 74.6397 106.4393 141.4582 177.3105 205.0045 221.0005 264.1418 266.4186 298.8659 329.1230 348.4373 411.1043 451.2708 491.5647 506.8311 565.5367 580.1356 597.3324 620.2554 641.5885 677.9955 759.3521 801.8577 848.6119 865.9117 892.1070 921.0881 937.9486 970.2445 982.6325 996.4211 1031.6980 1048.5820 1078.9483 1104.2373 1138.9636 1152.5585 1165.0561 1188.6092 1214.3306 1226.0053 1238.1426 1247.0512 1256.8819 1286.6870 1322.6189 1358.5139 1380.4957 1388.4749 1396.4832 1433.7743 1462.1901 1465.0480 1468.5400 1482.2657 1484.1445 1653.6412 1664.6928 2966.9646 2977.5667 2985.1201 3012.3057 3028.3174 3052.2933 3053.8404 3060.4968 3066.7706 3070.6154 3081.2134 3110.5229 3503.2696 3509.3855 10.3366 6.8530 6.6990 3.2314 4.2049 3.2969 1.9951 1.5548 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