Gaussian 09 GINC-KIMIK2102 CBGUSER 000141426 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 173.06486099999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:30POONCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s2;s3s11;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28977.inp" -scrdir="/scratch/" chk=000141426.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 000141426 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 16 16 14 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 30.9737634 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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 (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 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 4 11 12 5 6 7 8 13 9 10 14 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 29 30 1.6317 1.6311 1.7007 1.4294 1.4275 1.4622 1.4644 1.526 1.5253 1.0955 1.5261 1.5253 1.0973 1.1014 1.0956 1.095 1.0942 1.0978 1.0949 1.0989 1.0962 1.0947 1.094 1.0967 1.0964 1.5097 1.0938 1.0967 1.0938 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 5 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 2 2 2 12 12 27 3 3 3 11 11 29 1 1 1 2 3 4 4 4 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 12 12 12 3 4 4 11 12 5 6 6 7 8 13 8 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 96.1198 98.8786 98.4866 110.1067 109.0532 114.8043 114.6847 110.0596 110.2912 109.4437 111.4713 111.0487 104.9024 109.6252 110.2806 109.4436 113.0124 111.052 104.6504 108.3277 106.5242 115.4992 113.6852 102.0638 102.7355 114.3447 113.3069 109.1478 114.3122 104.9948 108.5745 105.8345 108.7888 112.7492 114.376 104.9402 103.7655 111.3414 113.2799 110.2778 111.8238 105.5353 108.7927 106.7442 105.0065 110.2155 108.8359 112.2948 111.6014 108.7976 104.438 110.2393 108.9578 112.2207 112.0743 108.811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 2 2 3 3 1 1 1 1 1 1 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 2 2 2 27 27 27 28 28 28 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 2 2 3 3 4 4 4 4 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 12 12 5 6 5 6 12 27 28 11 29 30 7 8 13 7 8 13 9 10 14 9 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 29 30 3 29 30 3 29 30 7.4775 -92.1343 17.7166 117.6755 -59.9933 171.0835 -157.6019 73.475 -28.5229 -149.6717 91.0914 -35.6449 -156.3843 84.2732 48.8129 -73.64 164.9209 -179.9988 57.5483 -63.8908 -48.7507 -171.2007 67.9864 179.998 57.5481 -63.2648 165.9345 -81.5439 53.5241 -72.5608 39.9608 175.0288 45.7868 158.3084 -66.6236 -73.296 170.1012 51.8192 164.7044 48.1016 -70.1804 49.2509 -67.352 174.3661 -170.5924 -54.6193 73.9341 -49.0929 66.8803 -164.5663 67.5793 -176.4475 -47.8942 -74.6727 167.306 48.6989 163.339 45.3178 -73.2894 48.9461 -69.0752 172.3176 39.9773 159.3875 -77.8244 159.7508 -80.839 41.9491 -77.7751 41.6351 164.4232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 6110 LenP2D= 20361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00297 0.00392 0.00438 0.00486 0.00851 0.00929 0.01369 0.01713 0.02872 0.04377 0.04449 0.04837 0.04942 0.05055 0.05171 0.05325 0.05452 0.05574 0.05642 0.05694 0.05791 0.05857 0.05927 0.05941 0.06147 0.06277 0.06368 0.09929 0.10485 0.11325 0.11776 0.11951 0.14501 0.14814 0.15470 0.15730 0.15885 0.16017 0.16087 0.16105 0.16131 0.16175 0.16329 0.16409 0.16819 0.18425 0.19117 0.19743 0.21512 0.22953 0.23642 0.24987 0.27596 0.29448 0.29719 0.30306 0.30534 0.30717 0.32645 0.33433 0.33802 0.33920 0.34001 0.34017 0.34120 0.34146 0.34245 0.34248 0.34314 0.34322 0.34327 0.34380 0.34486 0.34561 0.34664 0.34933 0.35168 0.36838 0.38437 0.39031 0.42598 0.45324 0.57530 RFO step: Lambda=-8.00042696D-08. 1 2 0.00121240 0.00000080 0.00000051 0.00000005 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 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 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 3.48321 3.45105 3.29776 2.78346 2.78494 2.85032 2.83653 2.92648 2.91990 2.09655 2.92710 2.91346 2.09814 2.09076 2.08867 2.08803 2.08729 2.08932 2.08627 2.09142 2.08456 2.08931 2.08519 2.08886 2.08180 2.93535 2.08672 2.09061 2.08426 2.09542 1.55337 1.93121 1.73525 1.97142 1.90406 2.04580 2.26029 1.97652 1.93650 1.99217 1.83149 1.93946 1.89381 1.86329 1.92236 1.99844 1.83584 1.94205 1.89405 1.86448 1.93576 1.92133 1.94081 1.89302 1.88799 1.88334 1.93907 1.90298 1.95723 1.89305 1.88882 1.88079 1.93022 1.90874 1.94062 1.90519 1.88719 1.89110 1.94148 1.90394 1.93074 1.90164 1.90244 1.88244 1.87047 1.88099 1.91307 1.94667 1.94236 1.90878 1.87001 1.86425 1.91720 1.96437 1.93291 1.91311 -0.09291 -1.83292 0.46686 2.40019 -2.12536 0.97730 2.54335 -0.63718 -0.28129 -2.37858 1.82876 -0.70779 -2.81664 1.39295 1.61515 -0.59230 -2.62606 -1.49375 2.58199 0.54823 1.59781 -0.60632 -2.64764 -1.58147 2.49758 0.45627 3.00272 -1.18531 0.90099 -1.04416 1.05099 3.13730 0.99932 3.09448 -1.10240 -0.89846 -2.98388 1.21785 -3.10437 1.09340 -0.98806 1.11679 -0.96863 -3.05009 3.04958 -1.13497 0.95270 -0.99809 1.10054 -3.09497 1.04848 -3.13606 -1.04839 -0.82242 -2.92060 1.29465 -3.01631 1.16869 -0.89924 1.20241 -0.89578 -2.96371 0.62381 2.66796 -1.46690 2.67868 -1.56036 0.58798 -1.46759 0.57655 2.72488 0.00012 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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-0.00002 -0.00002 0.00020 0.00002 0.00021 0.00004 -0.00007 -0.00007 -0.00011 -0.00001 0.00000 -0.00003 -0.00014 -0.00011 -0.00011 0.00001 0.00004 0.00004 0.00012 0.00004 0.00004 -0.00005 -0.00014 -0.00013 0.00023 0.00018 0.00025 0.00016 0.00011 0.00018 0.00020 0.00015 0.00021 0.00026 0.00025 0.00025 0.00018 0.00017 0.00017 0.00020 0.00020 0.00020 -0.00001 0.00004 0.00000 0.00010 0.00015 0.00011 0.00006 0.00011 0.00007 0.00012 0.00014 0.00022 0.00010 0.00011 0.00019 0.00014 0.00016 0.00024 0.00007 0.00010 0.00005 0.00011 0.00014 0.00010 0.00007 0.00010 0.00005 0.00039 0.00021 0.00000 -0.00010 -0.00014 -0.00009 0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00007 0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00003 -0.00003 0.00010 0.00000 0.00003 0.00003 -0.00001 -0.00008 0.00021 0.00002 -0.00010 -0.00012 -0.00008 0.00000 0.00006 0.00021 -0.00016 0.00004 0.00006 -0.00005 -0.00010 -0.00009 -0.00003 0.00001 -0.00016 0.00019 0.00011 0.00006 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0.00022 0.00014 0.00020 0.00010 0.00002 0.00007 0.00021 0.00013 0.00019 -0.00056 -0.00058 -0.00057 -0.00031 -0.00033 -0.00032 -0.00046 -0.00048 -0.00048 0.00008 0.00027 0.00014 0.00019 0.00038 0.00025 0.00008 0.00026 0.00014 3.48370 3.45129 3.29772 2.78329 2.78476 2.85021 2.83655 2.92650 2.91995 2.09652 2.92714 2.91336 2.09815 2.09079 2.08865 2.08800 2.08728 2.08932 2.08627 2.09143 2.08457 2.08928 2.08519 2.08886 2.08179 2.93546 2.08672 2.09065 2.08428 2.09543 1.55330 1.93142 1.73521 1.97127 1.90392 2.04570 2.26027 1.97662 1.93686 1.99189 1.83150 1.93946 1.89373 1.86325 1.92221 1.99850 1.83585 1.94194 1.89420 1.86455 1.93572 1.92142 1.94079 1.89298 1.88800 1.88335 1.93891 1.90311 1.95716 1.89306 1.88889 1.88081 1.93022 1.90861 1.94064 1.90520 1.88721 1.89121 1.94159 1.90392 1.93074 1.90162 1.90238 1.88244 1.87060 1.88102 1.91306 1.94665 1.94225 1.90877 1.87000 1.86441 1.91721 1.96437 1.93281 1.91308 -0.09343 -1.83338 0.46738 2.40091 -2.12580 0.97595 2.54296 -0.63847 -0.28090 -2.37826 1.82908 -0.70819 -2.81712 1.39242 1.61314 -0.59440 -2.62798 -1.49500 2.58064 0.54707 1.59886 -0.60504 -2.64648 -1.58129 2.49799 0.45655 3.00291 -1.18515 0.90122 -1.04405 1.05108 3.13745 0.99935 3.09448 -1.10234 -0.89804 -2.98347 1.21819 -3.10424 1.09352 -0.98800 1.11703 -0.96840 -3.04992 3.04980 -1.13483 0.95290 -0.99800 1.10056 -3.09490 1.04869 -3.13593 -1.04821 -0.82297 -2.92118 1.29409 -3.01661 1.16837 -0.89955 1.20194 -0.89626 -2.96418 0.62389 2.66822 -1.46675 2.67887 -1.55998 0.58823 -1.46751 0.57682 2.72502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000015 0.004347 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556697e-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 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 4 11 12 5 6 7 8 13 9 10 14 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 29 30 1.8432 1.8262 1.7451 1.4729 1.4737 1.5083 1.501 1.5486 1.5451 1.1094 1.549 1.5417 1.1103 1.1064 1.1053 1.1049 1.1045 1.1056 1.104 1.1067 1.1031 1.1056 1.1034 1.1054 1.1016 1.5533 1.1042 1.1063 1.1029 1.1089 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 1 1 5 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 2 2 2 12 12 27 3 3 3 11 11 29 1 1 1 2 3 4 4 4 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 12 12 12 3 4 4 11 12 5 6 6 7 8 13 8 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 89.0017 110.6501 99.4223 112.9542 109.0946 117.2159 129.5053 113.2463 110.953 114.143 104.9366 111.1228 108.5071 106.7587 110.1433 114.5019 105.1859 111.2713 108.5213 106.8268 110.9109 110.0842 111.2 108.4623 108.1741 107.9075 111.1004 109.0328 112.1412 108.4635 108.2214 107.7615 110.5937 109.3627 111.1891 109.1596 108.1282 108.3523 111.2387 109.0879 110.6233 108.956 109.0019 107.8556 107.1699 107.7728 109.6108 111.5357 111.2891 109.3652 107.1439 106.8139 109.8476 112.5502 110.7477 109.6131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 2 2 3 3 1 1 1 1 1 1 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 2 2 2 27 27 27 28 28 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 2 2 3 3 4 4 4 4 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 12 12 5 6 5 6 12 27 28 11 29 30 7 8 13 7 8 13 9 10 14 9 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 29 30 3 29 30 3 29 -5.3234 -105.0187 26.7489 137.5206 -121.7741 55.995 145.7232 -36.5078 -16.1168 -136.2824 104.7801 -40.5533 -161.3814 79.8104 92.5414 -33.9364 -150.4622 -85.5853 147.9369 31.4111 91.5478 -34.7399 -151.6985 -90.6114 143.1009 26.1423 172.043 -67.9132 51.6232 -59.8262 60.2175 179.7539 57.257 177.3008 -63.1628 -51.478 -170.9637 69.7776 -177.8673 62.647 -56.6117 63.9871 -55.4986 -174.7574 174.7278 -65.029 54.5857 -57.1866 63.0565 -177.3287 60.0736 -179.6832 -60.0685 -47.121 -167.3383 74.1783 -172.8217 66.9611 -51.5224 68.8928 -51.3244 -169.8079 35.7418 152.8626 -84.047 153.4773 -89.4019 33.6886 -84.0869 33.0339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.06486099999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:30POONCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s2;s3s11;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631747 0.000000 1.631055 2.427016 0.000000 1.700679 2.532098 2.524159 0.000000 2.667723 2.967262 3.853625 1.462186 0.000000 2.667790 3.896529 3.109582 1.464436 2.398222 0.000000 2.972895 2.405597 4.189877 2.452431 1.526040 3.754656 0.000000 3.225205 3.853334 4.651854 2.439172 1.525350 2.819529 2.515465 0.000000 2.971480 4.338609 2.635129 2.454110 3.753966 1.526052 4.906149 4.222711 0.000000 4.005646 4.933263 4.331541 2.440988 2.820369 1.525350 4.223808 3.375630 2.515524 0.000000 2.511865 1.429414 2.321944 3.237955 3.934506 4.484618 3.403455 5.063884 4.587293 5.381165 0.000000 2.493638 2.332330 1.427495 3.503064 4.614200 4.379682 4.498834 5.582046 3.988521 5.455712 1.509652 0.000000 3.619534 3.829118 4.568779 2.123855 1.095502 2.700507 2.094945 2.156222 4.105121 2.483191 4.575820 5.303510 0.000000 3.002802 4.383229 3.726022 2.145902 2.719191 1.097258 4.128390 2.501246 2.092803 2.140855 5.197099 5.060295 3.140226 0.000000 4.047411 3.451510 5.279099 3.363161 2.120862 4.505469 1.101424 2.817635 5.790950 4.706409 4.383952 5.563913 2.274975 4.800173 0.000000 2.884690 2.190139 4.279857 2.955281 2.229036 4.266131 1.095583 2.706688 5.316160 5.001843 3.437193 4.501567 3.039707 4.462863 1.708168 0.000000 3.197645 2.263735 4.046100 2.714228 2.206914 4.092118 1.095034 3.492217 5.048219 4.460683 2.815262 4.085337 2.517120 4.697419 1.715810 1.840786 0.000000 3.843799 4.730326 5.092272 2.844741 2.201080 2.642860 3.475812 1.094216 4.057346 2.957078 5.844058 6.191600 2.476331 2.077660 3.713151 3.785748 4.363455 0.000000 4.109911 4.432326 5.599814 3.379495 2.151829 3.863166 2.655793 1.097799 5.302214 4.198875 5.687877 6.396974 2.528600 3.552658 2.532868 2.767334 3.710660 1.738983 0.000000 2.868152 3.637380 4.408844 2.694702 2.213712 3.117424 2.903771 1.094851 4.276295 4.053604 4.959680 5.338703 3.099028 2.628507 3.390435 2.696513 3.883908 1.777421 1.749221 0.000000 4.035057 5.428899 3.679037 3.389592 4.536778 2.148623 5.820028 4.848012 1.098875 2.657804 5.662540 5.010087 4.731732 2.453891 6.623634 6.279219 6.000085 4.448328 5.906416 4.964444 0.000000 3.204315 4.280258 2.396366 2.709292 4.081174 2.196393 5.041244 4.871291 1.096162 2.856151 4.186014 3.524429 4.332683 3.041802 5.953058 5.537655 4.942637 4.833761 5.908962 5.000998 1.740743 0.000000 2.770826 4.289754 2.393783 2.881069 4.206496 2.214986 5.231356 4.471121 1.094700 3.483791 4.607554 3.790872 4.776809 2.405919 6.190795 5.425711 5.442298 4.390157 5.566791 4.248787 1.725795 1.809236 0.000000 4.480102 5.283545 5.109575 2.856980 2.659603 2.200618 4.076881 2.962600 3.472797 1.094044 5.911501 6.189823 2.093095 2.454116 4.323570 4.879651 4.476166 2.413900 3.576298 3.834960 3.607030 3.908124 4.333533 0.000000 4.800103 5.878724 4.936399 3.385674 3.875961 2.165377 5.309020 4.229593 2.654493 1.096664 6.258653 6.139862 3.543239 2.538180 5.783628 6.050068 5.545435 3.609069 5.059287 4.831941 2.326743 3.048221 3.627922 1.744216 0.000000 4.221493 4.870426 4.315686 2.635527 3.052712 2.184547 4.205914 4.002804 2.895973 1.096408 5.067387 5.235302 2.541935 3.067799 4.676761 5.109999 4.175909 3.797460 4.747557 4.725890 3.147134 2.812634 3.941038 1.780977 1.760000 0.000000 3.424218 2.078468 3.280395 4.260506 4.782917 5.555527 3.970988 5.868685 5.664946 6.434351 1.093758 2.174440 5.419594 6.228179 4.835026 3.844044 3.310632 6.733768 6.372385 5.712364 6.740758 5.244446 5.623395 6.911555 7.334443 6.085192 0.000000 2.997051 2.063552 2.739282 3.128329 3.742950 4.339565 3.273371 5.089365 4.534982 4.945266 1.096707 2.168146 4.136875 5.203436 4.150253 3.637045 2.451629 5.798897 5.685514 5.217854 5.549094 3.993847 4.807606 5.470489 5.837791 4.440643 1.781043 0.000000 3.434757 3.287646 2.077161 4.148891 5.324003 4.868263 5.267231 6.410352 4.268878 5.767644 2.173600 1.093848 5.862487 5.667470 6.292999 5.412189 4.707217 6.940746 7.248547 6.268321 5.182598 3.556809 4.187029 6.600269 6.356348 5.393794 2.681542 2.436586 0.000000 2.915421 2.757045 2.063708 4.268154 5.325646 5.115337 5.121990 6.104844 4.660944 6.332138 2.174277 1.097084 6.131612 5.637941 6.188274 4.902486 4.812527 6.755062 6.894937 5.679241 5.658152 4.332027 4.225417 7.039837 6.989306 6.219317 2.447115 3.078866 1.781572 0.000000 1.1670570 0.7813281 0.5594477 -9.95140 -9.92057 -9.91885 -9.87314 -9.87203 -9.86242 -9.86204 -6.38444 -4.60338 -4.60046 -4.59224 -1.01680 -0.93259 -0.84896 -0.71235 -0.70907 -0.66320 -0.61506 -0.61264 -0.58100 -0.55595 -0.52909 -0.49226 -0.46560 -0.44786 -0.44084 -0.42182 -0.40747 -0.39525 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-22.5341 0.1243 4.7798 -11.9354 -2.2909 -443.9002 -325.4634 -235.9464 -5.0523 -9.8058 -2.1665 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 0 173.06486099999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:30POONCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s2;s3s11;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.843234 0.000000 1.826219 2.572021 0.000000 1.745102 2.951550 2.724687 0.000000 2.779936 4.089942 4.063586 1.508323 0.000000 2.937886 3.647534 3.197897 1.501026 2.513021 0.000000 3.588857 4.345934 5.114783 2.518705 1.548626 3.276159 0.000000 3.065933 4.660900 4.405036 2.563005 1.545144 3.828057 2.551534 0.000000 3.731204 4.742051 3.391538 2.500735 3.315717 1.548955 4.443720 4.312386 0.000000 3.353028 3.261247 3.272693 2.559206 3.805603 1.541739 4.226163 5.103918 2.551263 0.000000 2.772134 1.472941 2.436028 3.854062 5.212947 4.172587 5.645771 5.810461 4.983401 3.408812 0.000000 2.695882 2.435813 1.473726 3.894677 5.278883 4.264797 6.096995 5.638052 4.616735 3.837026 1.553318 0.000000 3.629428 4.965639 4.576715 2.090109 1.109448 2.494817 2.172523 2.146376 2.919081 3.975140 5.942160 5.896266 0.000000 3.731403 4.365288 4.271051 2.087805 2.470074 1.110285 2.856908 3.964928 2.173614 2.144934 5.051543 5.312436 2.216797 0.000000 4.564181 5.414851 6.098497 3.478582 2.201222 4.170820 1.106380 2.810654 5.171077 5.226000 6.737809 7.142053 2.503779 3.600010 0.000000 3.362615 3.864039 5.078130 2.837415 2.189852 3.835314 1.105277 2.800693 5.114641 4.534504 5.280535 5.869723 3.092929 3.625846 1.794499 0.000000 3.978610 4.409690 5.314021 2.726105 2.203793 2.988953 1.104937 3.518996 4.299200 3.707074 5.593867 6.205028 2.545814 2.334916 1.790966 1.787052 0.000000 3.111922 4.902685 4.055115 2.782395 2.199160 3.950550 3.518260 1.104544 4.062699 5.258989 5.847783 5.381494 2.519911 4.291229 3.835116 3.805358 4.374084 0.000000 4.157663 5.685027 5.491983 3.491693 2.173496 4.594513 2.803911 1.105623 5.012030 5.950146 6.882103 6.742458 2.432364 4.513359 2.610002 3.178287 3.812936 1.793303 0.000000 2.861646 4.287673 4.424420 2.934964 2.211817 4.375967 2.802420 1.104006 5.049945 5.434052 5.530987 5.458604 3.088912 4.602049 3.139851 2.598954 3.825810 1.789259 1.784921 0.000000 4.729457 5.517087 4.255293 3.463307 4.217110 2.197742 5.169175 5.321680 1.106731 2.786042 5.614453 5.324136 3.684446 2.518280 5.846073 5.909489 4.833595 5.111397 5.937241 6.093886 0.000000 3.503101 4.521030 2.669685 2.782685 3.843424 2.179240 5.089608 4.591738 1.103100 2.812990 4.522129 3.869401 3.654881 3.086039 5.893731 5.598610 5.055546 4.151771 5.420839 5.201946 1.800844 0.000000 4.059057 5.368883 3.951719 2.728285 3.060818 2.204460 4.336118 3.842655 1.105618 3.517848 5.783315 5.322207 2.410844 2.526625 4.873904 5.118615 4.372956 3.500659 4.378418 4.740539 1.791282 1.790874 0.000000 3.307923 2.751257 3.627855 2.754188 3.892699 2.197058 3.953332 5.191972 3.514842 1.103434 3.113933 3.959275 4.284611 2.553539 4.996166 4.050821 3.366679 5.531104 6.031444 5.341262 3.831666 3.784055 4.371888 0.000000 4.445708 4.303740 4.242802 3.481411 4.554902 2.171045 4.875955 5.946517 2.841038 1.105379 4.320653 4.751627 4.513853 2.404598 5.781484 5.310845 4.181250 6.103274 6.699438 6.378262 2.628942 3.258653 3.826874 1.797736 0.000000 3.255123 3.081505 2.621909 2.945301 4.380272 2.187930 5.009066 5.472198 2.739181 1.101644 2.794187 2.986806 4.613502 3.068737 6.045090 5.207075 4.641887 5.449269 6.420782 5.728258 3.023015 2.552369 3.782287 1.795209 1.783884 0.000000 3.600212 2.093290 3.369502 4.843345 6.119066 5.242680 6.425671 6.613269 6.087443 4.421179 1.104244 2.211656 6.923590 6.074742 7.500155 5.914771 6.395782 6.685697 7.674412 6.190443 6.707624 5.603836 6.875765 3.989759 5.277433 3.827084 0.000000 3.382125 2.118323 2.907897 4.013786 5.434488 3.933037 5.794229 6.278149 4.754673 2.821117 1.106304 2.210101 6.030656 4.750322 6.900469 5.561580 5.534994 6.351256 7.316582 6.142815 5.190421 4.385156 5.689065 2.542883 3.551285 2.182530 1.803724 0.000000 3.641313 3.373857 2.080556 4.572790 6.020345 4.633781 6.902929 6.469636 4.738009 4.042560 2.223354 1.102944 6.497449 5.708760 7.952911 6.780185 6.911699 6.125161 7.562031 6.406633 5.270607 3.875601 5.535634 4.340810 4.774640 3.014972 2.782621 2.448327 0.000000 3.069195 2.902065 2.123927 4.553574 5.795566 5.165093 6.624060 5.885040 5.489747 4.877846 2.205148 1.108851 6.498586 6.197974 7.624434 6.277832 6.874472 5.573154 6.981111 5.551325 6.277069 4.701829 6.069246 4.922913 5.831672 4.079539 2.426373 3.099166 1.807506 0.000000 1.1025988 0.6182344 0.5297250 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 6052 LenP2D= 19854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.46D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -860.859601047455 -860.936153489663 -0.076552442208 -861.218266438850 -0.282112949187 -861.230284864547 -0.012018425697 -861.235892482606 -0.005607618059 -861.235988693489 -0.000096210883 -861.236022893782 -0.000034200293 -861.236024667178 -0.000001773397 -861.236054724694 -0.000030057515 -861.236055072037 -0.000000347343 -861.236055037272 0.000000034765 -861.236055096263 -0.000000058990 -861.236055097889 -0.000000001626 -861.236055098079 -0.000000000190 -861.236055098072 0.000000000007 -861.236055098096 -0.000000000023 -861.236055098 16 8.593066779854e+02 -3.971234398537e+03 1.277902761250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 2818572288 MDV= 2726933480 LenX= 2726933480 LenY= 2726906143 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97646692e-01 5.16084342e-03 -4.75293745e-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 15 8 8 7 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 -0.053977194 0.012564738 0.113405846 0.052398551 0.050541190 -0.006775787 0.030888612 -0.072140918 -0.018708657 -0.036526782 -0.007980282 -0.037320432 0.013788591 0.016916079 0.006511491 0.002939495 -0.023006621 -0.008464786 -0.023786119 0.038493767 -0.012080162 -0.019283493 0.021593635 0.003378845 -0.013348217 -0.023678612 -0.005278730 -0.009282727 -0.007865931 -0.004397914 0.021882040 0.007665989 -0.026634533 0.027280350 -0.009731955 -0.011041312 -0.002552147 -0.007574592 -0.003615319 -0.005978149 0.005650990 0.009242443 -0.009964742 0.006072550 -0.002730550 0.007450283 -0.005392988 -0.000367630 0.005763135 -0.004458774 0.003948708 -0.003718049 -0.005609889 0.000841463 -0.002754321 0.007031654 -0.000001566 0.006698856 -0.003566664 0.002904010 -0.008605029 -0.003334492 0.000898393 0.006039858 0.003403748 0.001127995 0.008041992 0.003227738 0.001440734 -0.003076347 0.006243538 -0.000364890 -0.002471188 -0.006144430 0.002041086 0.004766954 0.001666511 -0.003570463 0.003089017 0.005399581 0.001732950 -0.002366260 -0.002642884 -0.007451707 -0.000754552 -0.005586958 -0.002871524 0.007417581 0.002244282 0.004201999 0.113405846 0.020859756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.323991076073 -861.324005254733 -0.000014178660 -861.324005153860 0.000000100872 -861.324005292842 -0.000000138981 -861.324005304849 -0.000000012007 -861.324005305949 -0.000000001100 -861.324005306078 -0.000000000129 -861.324005306093 -0.000000000015 -861.324005306090 0.000000000004 -861.324005306 9 8.575785947488e+02 -3.866232836532e+03 1.226637912595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 2818572288 MDV= 2726933480 LenX= 2726933480 LenY= 2726906143 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.409391 -18.761415 -18.749235 -14.003188 -9.946769 -9.942350 -9.940844 -9.936115 -9.886700 -9.884724 -9.877743 -9.876081 -6.379840 -4.597626 -4.597255 -4.590733 -0.931956 -0.872143 -0.829507 -0.714677 -0.680640 -0.654844 -0.619874 -0.612124 -0.564799 -0.546186 -0.528550 -0.481588 -0.441643 -0.433283 -0.417250 -0.407272 -0.393030 -0.386370 -0.372527 -0.367357 -0.358059 -0.355319 -0.344102 -0.337247 -0.329910 -0.313437 -0.306626 -0.305452 -0.297414 -0.292112 -0.288125 -0.259955 -0.256605 -0.211621 -0.197967 -0.190607 -0.027205 0.002970 0.038648 0.066064 0.082554 0.093916 0.099479 0.106378 0.109242 0.115343 0.127867 0.133286 0.140012 0.145476 0.150704 0.159515 0.161125 0.167281 0.169260 0.177825 0.182322 0.185724 0.195746 0.200537 0.204005 0.212776 0.219554 0.226402 0.233795 0.239252 0.253414 0.264300 0.279210 0.289976 0.300553 0.311385 0.314378 0.323207 0.336769 0.341363 0.346522 0.353331 0.359920 0.374693 0.386342 0.395127 0.399650 0.409545 0.417825 0.448754 0.462954 0.475389 0.497179 0.504503 0.528424 0.572265 0.584204 0.603665 0.687357 0.704117 0.722738 0.791612 0.800408 0.819059 0.849156 0.870999 0.893766 0.909591 0.922038 0.955583 0.964542 0.971117 0.987933 1.006599 1.031290 1.058440 1.066504 1.072965 1.080686 1.089093 1.108764 1.125976 1.133554 1.142851 1.158851 1.164472 1.180324 1.202954 1.215140 1.254951 1.295572 1.322136 1.418197 1.440277 1.605445 1.709618 4.678054 4.696124 4.847169 6.277234 22.465315 22.490179 22.530238 22.576099 22.631748 22.633959 22.653774 22.665094 31.508777 41.479809 41.544508 166.633217 106.131791 29.118847 29.118936 22.048564 15.959316 15.961380 15.959504 15.961212 15.956457 15.956784 15.955962 15.956668 15.607092 14.672371 14.671460 14.681417 2.341950 2.754916 1.759876 1.394323 1.625416 1.671506 1.349782 1.354237 1.731542 1.665894 1.457216 1.716438 1.052233 1.158999 1.327229 1.190194 1.224614 1.266020 1.343409 1.364603 1.125987 1.224176 1.131625 1.145486 1.051467 1.267724 1.209496 1.634231 1.216348 1.483020 1.274224 2.134047 2.175618 2.155628 2.160641 1.931417 2.117984 2.460801 2.227079 1.922112 1.199133 1.354221 1.035591 1.135908 1.136268 1.395165 1.251084 1.210787 1.391132 1.264290 1.264599 1.141992 1.315488 1.291750 1.394019 0.990192 0.911716 1.203078 1.081796 1.579679 1.133478 1.259580 1.313810 1.458932 1.349647 1.383239 1.651712 1.486577 1.258536 1.371599 1.547568 1.505200 1.583642 1.917928 1.235854 1.692178 2.389153 1.473732 1.780164 1.799158 1.979955 1.989454 2.183460 2.857242 2.319098 2.229443 2.268247 2.275854 1.962690 2.087367 2.005981 2.263500 2.191233 2.190594 2.436682 2.286740 2.445155 2.765139 2.723294 2.813531 2.918225 2.815795 2.954272 2.987632 2.966685 3.066916 3.045188 2.905023 2.975136 2.925167 2.876945 2.858254 2.736668 2.776837 2.586920 2.675109 2.654485 2.644753 2.639945 2.647046 2.688841 2.682805 2.818884 2.791002 2.637926 2.741439 2.850435 3.122183 3.075747 3.597506 4.702308 5.190364 11.443577 11.473682 11.474953 25.420221 57.409954 57.413201 57.414093 57.378399 57.371984 57.396288 57.397649 57.378883 80.071740 105.849624 105.847323 431.373701 8.575785947488D+02 PT4938S 2017-07-14T20:21:20.000+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 P O O N 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 1.108330 -0.542232 -0.524971 -0.525503 -0.054696 0.023147 -0.712282 -0.738818 -0.730427 -0.739293 -0.305186 -0.337078 0.250016 0.212799 0.205330 0.235828 0.227497 0.227047 0.222960 0.240223 0.201206 0.242281 0.226388 0.221828 0.218419 0.234824 0.229376 0.223908 0.235151 0.223926 0.00000 -9.94235 -9.94084 -9.93612 -9.88670 -9.88472 -9.87774 -9.87608 -6.37984 -4.59763 -4.59725 -4.59073 -0.93196 -0.87214 -0.82951 -0.71468 -0.68064 -0.65484 -0.61987 -0.61212 -0.56480 -0.54619 -0.52855 -0.48159 -0.44164 -0.43328 -0.41725 -0.40727 -0.39303 -0.38637 -0.37253 -0.36736 -0.35806 -0.35532 -0.34410 -0.33725 -0.32991 -0.31344 -0.30663 -0.30545 -0.29741 -0.29211 -0.28812 -0.25995 -0.25660 -0.21162 -0.19797 -0.19061 -0.02720 0.00297 0.03865 0.06606 0.08255 0.09392 0.09948 0.10638 0.10924 0.11534 0.12787 0.13329 0.14001 0.14548 0.15070 0.15952 0.16113 0.16728 0.16926 0.17783 0.18232 0.18572 0.19575 0.20054 0.20400 0.21278 0.21955 0.22640 0.23380 0.23925 0.25341 0.26430 0.27921 0.28998 0.30055 0.31138 0.31438 0.32321 0.33677 0.34136 0.34652 0.35333 0.35992 0.37469 0.38634 0.39513 0.39965 0.40954 0.41783 0.44875 0.46295 0.47539 0.49718 0.50450 0.52842 0.57226 0.58420 0.60367 0.68736 0.70412 0.72274 0.79161 0.80041 0.81906 0.84916 0.87100 0.89377 0.90959 0.92204 0.95558 0.96454 0.97112 0.98793 1.00660 1.03129 1.05844 1.06650 1.07297 1.08069 1.08909 1.10876 1.12598 1.13355 1.14285 1.15885 1.16447 1.18032 1.20295 1.21514 1.25495 1.29557 1.32214 1.41820 1.44028 1.60545 1.70962 4.67805 4.69612 4.84717 6.27723 22.46532 22.49018 22.53024 22.57610 22.63175 22.63396 22.65377 22.66509 31.50878 41.47981 41.54451 166.63322 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.40939 -18.76142 -18.74924 -14.00319 -9.94677 -9.94235 -9.94084 -9.93612 -9.88670 -9.88472 -9.87774 -9.87608 -6.37984 -4.59763 -4.59725 -4.59073 -0.93196 -0.87214 -0.82951 -0.71468 -0.68064 -0.65484 -0.61987 -0.61212 -0.56480 -0.54619 -0.52855 -0.48159 -0.44164 -0.43328 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74273 1.22653 0.96356 1.01946 1.09893 0.73612 1.82404 1.82686 1.82650 0.16847 0.16721 0.16736 0.46619 0.50358 0.49844 0.11732 0.32234 0.35346 1.13254 0.85927 0.94877 0.94384 1.13525 1.10058 1.12792 0.40043 0.40756 0.44781 1.13252 0.85929 0.94722 0.95131 1.04817 1.08051 1.23908 0.32347 0.42415 0.50786 1.15938 0.83101 0.81229 0.81339 0.93342 0.98672 1.09750 0.20291 0.30035 0.43159 1.17444 0.81416 0.73722 0.53073 0.83138 0.85573 0.86798 0.10347 0.07157 0.03732 1.17444 0.81415 0.73829 0.52897 0.88479 0.82238 0.85106 0.10103 0.03191 0.03870 1.17428 0.81432 0.72749 0.67555 0.91999 0.88657 0.89395 0.21387 0.16283 0.17376 1.17425 0.81431 0.72417 0.70349 0.92318 0.91671 0.86989 0.20727 0.21844 0.14912 1.17427 0.81431 0.72735 0.68526 0.93095 0.87479 0.89642 0.24099 0.14479 0.17686 1.17423 0.81428 0.72326 0.71496 0.91004 0.92488 0.88156 0.16527 0.22902 0.17151 1.17443 0.81425 0.74765 0.59215 0.87912 0.79301 0.90789 0.16230 0.10303 0.11015 1.17444 0.81424 0.74838 0.60282 0.76574 0.95499 0.85959 0.09024 0.20659 0.11076 0.51851 0.26367 0.51953 0.27326 0.50967 0.28493 0.50885 0.26986 0.51133 0.26972 0.50887 0.25902 0.51006 0.27573 0.50911 0.26289 0.50995 0.29028 0.50682 0.23786 0.51190 0.28018 0.50822 0.24836 0.51066 0.28292 0.51237 0.25402 0.51366 0.27035 0.51707 0.27660 0.51343 0.25970 0.51487 0.27055 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 P O O N 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 0.970878 -0.503960 -0.513578 -0.568551 -0.024014 0.014285 -0.642613 -0.700833 -0.666004 -0.709023 -0.284001 -0.327797 0.217818 0.207207 0.205400 0.221292 0.218953 0.232111 0.214215 0.227997 0.199771 0.255316 0.207919 0.243417 0.206418 0.233613 0.215993 0.206335 0.226863 0.214573 0.00000 -4.28219251e-01 -3.02257352e-01 -1.36526745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0884 -0.7683 -0.3470 1.3767 -72.2549 -83.0115 -83.7644 -5.7423 -1.5098 5.7380 7.4220 -3.3345 -4.0875 -5.7423 -1.5098 5.7380 23.0228 -29.5212 6.6179 -5.6362 -19.7029 -0.0375 -4.8313 -11.9869 2.1957 3.4304 -1531.4971 -1036.5986 -680.4747 127.5232 93.0887 154.7649 -113.4214 110.9706 -122.7420 -439.8196 -380.1851 -294.4079 -20.3886 36.4176 54.2679 0 -861.3240053 4.7E-9 2.73E-5 5.5180902,-2.4791391,-3.0389511,-4.269225,-1.1225059,4.2660388 C01 [X(C8H18N1O2P1)] -0.4282193 -0.3022574 -0.1365267 @ -0.000050149 0.000007818 0.000085888 0.000078497 0.000023175 -0.000133888 0.000026780 0.000018737 -0.000013661 -0.000023078 -0.000043616 0.000062717 0.000041963 -0.000054961 -0.000059925 -0.000008522 0.000021422 -0.000038808 -0.000008570 0.000003349 0.000000478 0.000004307 -0.000000555 0.000022288 -0.000001152 -0.000014172 0.000045374 -0.000021761 -0.000023463 0.000023471 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AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:30POONCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s2;s3s11;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000141426 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.06486099999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:30POONCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s2;s3s11;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20988.inp" -scrdir="/scratch/" chk=000141426-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141426 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 16 16 14 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 30.9737634 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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 (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| 0.000350 0.000081 0.089035 0.031155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.432763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.6923664553 164 372 164 52 52 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 30 30 30 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 0 173.06486099999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:30POONCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s2;s3s11;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.843234 0.000000 1.826219 2.572020 0.000000 1.745101 2.951550 2.724687 0.000000 2.779936 4.089942 4.063586 1.508323 0.000000 2.937886 3.647535 3.197897 1.501026 2.513021 0.000000 3.588858 4.345934 5.114783 2.518705 1.548625 3.276159 0.000000 3.065934 4.660900 4.405037 2.563005 1.545144 3.828057 2.551534 0.000000 3.731204 4.742051 3.391539 2.500735 3.315717 1.548955 4.443719 4.312386 0.000000 3.353027 3.261247 3.272694 2.559206 3.805603 1.541740 4.226162 5.103918 2.551263 0.000000 2.772134 1.472941 2.436027 3.854062 5.212947 4.172587 5.645771 5.810461 4.983401 3.408812 0.000000 2.695881 2.435813 1.473726 3.894676 5.278883 4.264797 6.096994 5.638052 4.616735 3.837026 1.553317 0.000000 3.629428 4.965639 4.576716 2.090110 1.109448 2.494817 2.172522 2.146376 2.919081 3.975140 5.942160 5.896266 0.000000 3.731403 4.365289 4.271051 2.087806 2.470073 1.110286 2.856907 3.964928 2.173613 2.144934 5.051543 5.312436 2.216796 0.000000 4.564182 5.414851 6.098497 3.478582 2.201221 4.170819 1.106380 2.810654 5.171077 5.226000 6.737809 7.142052 2.503778 3.600009 0.000000 3.362615 3.864039 5.078130 2.837415 2.189851 3.835313 1.105277 2.800693 5.114640 4.534503 5.280535 5.869722 3.092928 3.625846 1.794499 0.000000 3.978610 4.409691 5.314022 2.726105 2.203792 2.988953 1.104937 3.518996 4.299200 3.707074 5.593867 6.205027 2.545813 2.334916 1.790966 1.787052 0.000000 3.111923 4.902685 4.055115 2.782395 2.199160 3.950550 3.518260 1.104544 4.062699 5.258989 5.847783 5.381494 2.519911 4.291229 3.835116 3.805357 4.374084 0.000000 4.157664 5.685027 5.491983 3.491693 2.173497 4.594513 2.803912 1.105622 5.012030 5.950146 6.882103 6.742457 2.432364 4.513359 2.610002 3.178287 3.812935 1.793302 0.000000 2.861646 4.287673 4.424420 2.934964 2.211817 4.375966 2.802420 1.104007 5.049945 5.434052 5.530987 5.458604 3.088912 4.602048 3.139850 2.598953 3.825810 1.789260 1.784921 0.000000 4.729456 5.517087 4.255293 3.463307 4.217111 2.197742 5.169175 5.321680 1.106731 2.786042 5.614453 5.324136 3.684446 2.518280 5.846073 5.909489 4.833595 5.111397 5.937241 6.093886 0.000000 3.503101 4.521030 2.669685 2.782685 3.843424 2.179241 5.089608 4.591738 1.103101 2.812991 4.522130 3.869401 3.654881 3.086040 5.893731 5.598609 5.055547 4.151771 5.420839 5.201946 1.800844 0.000000 4.059058 5.368884 3.951720 2.728286 3.060819 2.204460 4.336118 3.842656 1.105617 3.517848 5.783315 5.322207 2.410845 2.526625 4.873904 5.118615 4.372956 3.500659 4.378418 4.740540 1.791281 1.790874 0.000000 3.307922 2.751257 3.627854 2.754187 3.892698 2.197058 3.953332 5.191971 3.514841 1.103433 3.113933 3.959274 4.284611 2.553540 4.996166 4.050821 3.366679 5.531103 6.031444 5.341262 3.831666 3.784055 4.371888 0.000000 4.445707 4.303740 4.242802 3.481410 4.554901 2.171045 4.875955 5.946516 2.841037 1.105379 4.320653 4.751626 4.513853 2.404599 5.781483 5.310844 4.181250 6.103274 6.699438 6.378262 2.628941 3.258653 3.826873 1.797736 0.000000 3.255123 3.081506 2.621910 2.945301 4.380272 2.187930 5.009066 5.472198 2.739181 1.101643 2.794187 2.986807 4.613502 3.068737 6.045090 5.207074 4.641887 5.449269 6.420782 5.728259 3.023014 2.552369 3.782287 1.795209 1.783884 0.000000 3.600212 2.093290 3.369502 4.843345 6.119066 5.242680 6.425671 6.613269 6.087444 4.421179 1.104245 2.211655 6.923590 6.074742 7.500155 5.914770 6.395783 6.685698 7.674413 6.190443 6.707624 5.603837 6.875766 3.989758 5.277433 3.827085 0.000000 3.382124 2.118323 2.907897 4.013786 5.434488 3.933038 5.794229 6.278150 4.754673 2.821117 1.106303 2.210100 6.030656 4.750323 6.900469 5.561580 5.534994 6.351256 7.316582 6.142815 5.190421 4.385156 5.689065 2.542883 3.551286 2.182531 1.803723 0.000000 3.641312 3.373856 2.080556 4.572789 6.020345 4.633781 6.902928 6.469636 4.738009 4.042559 2.223353 1.102944 6.497449 5.708760 7.952910 6.780184 6.911699 6.125161 7.562030 6.406632 5.270607 3.875601 5.535634 4.340809 4.774639 3.014972 2.782621 2.448326 0.000000 3.069195 2.902064 2.123926 4.553574 5.795566 5.165093 6.624060 5.885040 5.489747 4.877846 2.205148 1.108851 6.498586 6.197974 7.624434 6.277831 6.874472 5.573154 6.981111 5.551325 6.277069 4.701830 6.069246 4.922912 5.831672 4.079539 2.426373 3.099165 1.807507 0.000000 C8H18NO2P 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 0 173.06486099999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:30POONCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s2;s3s11;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1025989 0.6182344 0.5297250 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= 6328 NPrTT= 30686 LenC2= 6052 LenP2D= 19854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.46D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -860.944968504263 -860.959171992342 -0.014203488079 -861.284335415975 -0.325163423633 -861.310253825093 -0.025918409118 -861.321789157693 -0.011535332600 -861.323674297907 -0.001885140214 -861.323779077259 -0.000104779352 -861.323787651258 -0.000008573999 -861.323788952834 -0.000001301577 -861.323933959553 -0.000145006719 -861.323934365237 -0.000000405684 -861.323934352885 0.000000012353 -861.323934388633 -0.000000035749 -861.323934390809 -0.000000002176 -861.323934390946 -0.000000000136 -861.323934390960 -0.000000000014 -861.323934390989 -0.000000000029 -861.323934391 17 8.575790150525e+02 -3.866233919625e+03 1.226638603727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791968. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.26D-15 1.08D-09 XBig12= 1.81D+02 6.01D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.26D-15 1.08D-09 XBig12= 3.48D+01 1.19D+00. 90 vectors produced by pass 2 Test12= 6.26D-15 1.08D-09 XBig12= 7.36D-02 4.87D-02. 90 vectors produced by pass 3 Test12= 6.26D-15 1.08D-09 XBig12= 1.75D-05 4.60D-04. 43 vectors produced by pass 4 Test12= 6.26D-15 1.08D-09 XBig12= 1.02D-09 3.03D-06. 4 vectors produced by pass 5 Test12= 6.26D-15 1.08D-09 XBig12= 4.25D-14 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.104 -2.447 116.083 1.130 0.400 104.201 243.268 -12.841 194.988 0.210 -9.154 184.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1399.700S 2017-07-14T20:27:24.000+02:00 -76.40937 -18.76138 -18.74923 -14.00316 -9.94677 -9.94235 -9.94084 -9.93611 -9.88670 -9.88472 -9.87773 -9.87608 -6.37982 -4.59761 -4.59724 -4.59072 -0.93195 -0.87214 -0.82950 -0.71467 -0.68063 -0.65484 -0.61987 -0.61213 -0.56479 -0.54618 -0.52855 -0.48158 -0.44164 -0.43328 -0.41724 -0.40727 -0.39302 -0.38636 -0.37252 -0.36735 -0.35806 -0.35532 -0.34410 -0.33724 -0.32991 -0.31343 -0.30663 -0.30545 -0.29742 -0.29210 -0.28812 -0.25994 -0.25660 -0.21161 -0.19796 -0.19059 -0.02718 0.00299 0.03869 0.06607 0.08256 0.09392 0.09948 0.10638 0.10924 0.11535 0.12787 0.13329 0.14002 0.14548 0.15071 0.15952 0.16113 0.16729 0.16926 0.17783 0.18233 0.18572 0.19575 0.20054 0.20400 0.21278 0.21956 0.22640 0.23380 0.23925 0.25343 0.26430 0.27921 0.28999 0.30056 0.31139 0.31438 0.32323 0.33677 0.34138 0.34652 0.35334 0.35992 0.37470 0.38635 0.39515 0.39965 0.40955 0.41784 0.44878 0.46296 0.47541 0.49718 0.50452 0.52845 0.57230 0.58421 0.60372 0.68740 0.70414 0.72276 0.79162 0.80043 0.81907 0.84917 0.87103 0.89375 0.90962 0.92204 0.95560 0.96456 0.97113 0.98795 1.00660 1.03129 1.05846 1.06652 1.07297 1.08068 1.08910 1.10876 1.12598 1.13355 1.14287 1.15886 1.16447 1.18032 1.20296 1.21514 1.25495 1.29557 1.32213 1.41821 1.44026 1.60546 1.70965 4.67808 4.69613 4.84717 6.27725 22.46532 22.49018 22.53024 22.57610 22.63175 22.63396 22.65378 22.66510 31.50880 41.47983 41.54453 166.63324 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 P O O N 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 0.971102 -0.503975 -0.513682 -0.568600 -0.024069 0.014472 -0.642593 -0.700823 -0.666102 -0.709066 -0.283951 -0.327832 0.217836 0.207182 0.205393 0.221295 0.218938 0.232077 0.214221 0.227990 0.199782 0.255301 0.207944 0.243445 0.206400 0.233579 0.215980 0.206319 0.226843 0.214594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O N C C C C C C C C 0.971102 -0.503975 -0.513682 -0.568600 0.193767 0.221654 0.003034 -0.026535 -0.003075 -0.025643 0.138348 0.113605 0.00000 -2.15762501e-01 4.96410061e-01 2.20785218e-02 1.52104251e+02 -2.44713530e+00 1.16082505e+02 1.13006455e+00 4.00001441e-01 1.04200835e+02 -19.5226 -12.8188 -9.7258 0.0015 0.0019 0.0021 33.2791 53.9977 73.7342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5334 53.8855 73.6866 102.6133 131.5223 159.4651 177.8926 187.1125 222.6469 232.6515 241.0936 249.8517 275.8980 278.2316 300.8361 351.7344 385.0310 457.2320 469.8812 482.3293 505.1915 538.9159 585.2389 602.2930 609.6829 833.8487 845.5714 873.3536 879.6990 914.8607 923.7865 927.2829 938.8851 958.5541 977.3462 993.3783 1019.7524 1094.1697 1104.5087 1136.0079 1141.4502 1168.3296 1177.2986 1186.5255 1189.5036 1198.3971 1307.3149 1313.3955 1315.8367 1322.1769 1332.5340 1372.9261 1376.1956 1389.3028 1392.9572 1396.3032 1455.0515 1460.7740 1461.6350 1463.3597 1467.4426 1471.2923 1474.7542 1478.9476 1485.0583 1501.6016 2958.4645 2972.7479 2975.5107 2975.7749 2976.8833 2984.1910 2991.3580 2992.9516 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