Gaussian 09 GINC-KIMIK2068 CBGUSER 000000481 EM64L-G09RevD.01 15-Apr-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 247.03256099999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,6,4,7,2,3,8,9,10,5,1/E:(12,13)/CRV:4.3,9.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCC3CCHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s7s12;s6s13;s5s14;s11;s12;s13;s15;s15;s16;s16;s2;s3;s4;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3924.inp" -scrdir="/scratch/" chk=000000481.chk nprocshared=4 mem=3GB #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 000000481 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 11 11 11 12 12 13 13 14 15 15 16 16 5 8 9 10 11 24 12 25 13 26 16 15 27 14 28 29 12 13 17 14 18 15 19 16 20 21 22 23 1.6209 1.6171 1.6171 1.5008 1.4246 0.9719 1.4222 0.9727 1.4272 0.9725 1.4133 1.4241 0.9725 1.232 0.9809 0.9809 1.5364 1.54 1.0978 1.5278 1.0952 1.529 1.0958 1.5168 1.0935 1.0949 1.0934 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 9 11 12 13 1 15 1 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 7 7 12 6 6 6 13 13 20 5 5 5 14 14 22 1 1 1 1 1 1 2 3 4 5 6 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 24 25 26 16 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 16 13 20 21 20 21 21 14 22 23 22 23 23 103.689 103.0143 114.9174 103.2969 115.3183 114.9818 107.9552 107.7621 107.9067 118.6003 107.0298 118.9302 118.9318 110.4846 109.9125 106.4154 115.4769 106.5334 107.5326 108.2673 108.1297 106.991 115.4848 110.5178 107.1141 109.9573 107.9534 107.3719 111.8451 110.7289 108.8399 121.5809 121.3386 117.0636 108.8048 107.657 107.7215 111.868 111.13 109.507 110.4165 109.8947 109.0629 108.2959 108.8168 110.3414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 5 9 10 5 8 10 24 24 24 25 25 25 26 26 26 1 1 1 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 11 11 18 18 4 4 4 11 11 11 19 19 19 7 7 7 12 12 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 28 28 28 29 29 29 12 13 17 11 14 18 11 15 19 14 22 23 13 20 21 3 14 18 3 14 18 3 14 18 4 15 19 4 15 19 4 15 19 7 16 7 16 7 16 6 20 21 6 20 21 6 20 21 5 22 23 5 22 23 53.2476 -54.1656 -179.9916 175.1287 -77.6702 48.6207 -173.8446 78.445 -48.0602 155.8452 -75.5675 40.5836 -56.7952 68.9974 -175.9261 -58.8613 63.4009 -179.4025 -179.9966 60.6016 -60.4747 -179.6503 58.929 -59.0799 65.6554 -55.6995 -177.4658 -59.8472 178.7979 57.0315 -179.157 59.488 -62.2783 175.0555 55.1297 -66.4511 -59.1484 -179.0742 59.3449 59.6099 -60.3159 178.1033 -2.8072 175.7142 118.6218 -62.8567 -117.8029 60.7186 60.3257 179.1374 -58.1205 -178.5805 -59.7688 62.9733 -55.9173 62.8944 -174.3635 -1.7052 118.6597 -121.3759 179.7695 -59.8655 60.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6813 LenP2D= 21882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.29D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00208 0.00217 0.00289 0.00302 0.00429 0.00610 0.00702 0.00974 0.01268 0.01409 0.02089 0.02712 0.03999 0.04358 0.04529 0.05293 0.05796 0.05838 0.06030 0.06212 0.06459 0.07236 0.07658 0.07675 0.08126 0.08952 0.11094 0.11502 0.12095 0.12822 0.13572 0.13861 0.14924 0.15861 0.16029 0.16078 0.16611 0.17006 0.17374 0.17636 0.17848 0.17986 0.19288 0.19825 0.21164 0.21240 0.22928 0.23212 0.24467 0.25792 0.27415 0.29680 0.29757 0.30195 0.30930 0.32960 0.34000 0.34149 0.34219 0.34319 0.34449 0.34580 0.34593 0.35614 0.37611 0.41609 0.42335 0.42611 0.43371 0.45031 0.46222 0.51138 0.51586 0.52202 0.52922 0.53673 0.54143 0.69133 0.87531 1.07679 RFO step: Lambda=-1.82829372D-07. 1 2 3 0.00136218 0.00000166 0.00000000 0.00000141 0.00000005 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 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 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 3.29687 3.28175 3.20419 2.97533 2.79036 1.88137 2.79031 1.89333 2.77604 1.87887 2.75244 2.79233 1.86653 2.40450 1.86977 1.92284 2.92067 2.89663 2.09407 2.90406 2.08217 2.89622 2.09738 2.87605 2.08862 2.09793 2.09796 2.08866 1.70969 1.79894 2.01962 1.84914 2.02813 2.01931 1.86235 1.83518 1.85145 2.14929 1.92936 2.01100 1.93881 1.89406 1.87928 1.94335 1.93607 1.91371 1.89745 1.92542 1.82335 1.86523 1.95863 1.92313 1.96330 1.83188 1.92109 1.92063 1.96597 1.92195 1.90153 2.10348 2.14415 2.03244 1.81047 1.95322 1.93032 1.92424 1.92505 1.91829 1.99553 1.95687 1.83378 1.87739 1.90976 1.88767 0.45664 -1.43700 2.62446 2.70797 -1.72327 0.54628 0.47276 -1.31388 2.69467 1.26570 -2.92063 -0.84220 -0.58779 1.52057 -2.67852 -2.87995 -0.76013 1.33579 1.32030 -0.82258 -2.86885 -3.11544 1.09361 -1.05157 0.79178 -1.23361 2.84718 -1.26936 2.98843 0.78603 2.91791 0.89251 -1.30989 3.10444 1.01428 -1.11219 -1.10864 3.08439 0.95792 0.99693 -1.09322 3.06349 -1.68506 1.37430 0.40105 -2.82278 2.58149 -0.64234 0.93217 3.02612 -1.13535 2.96992 -1.21931 0.90240 -1.17527 0.91868 3.04039 -0.26983 1.91560 -2.32085 2.95610 -1.14166 0.90507 -0.00005 0.00005 0.00005 0.00004 -0.00006 -0.00003 0.00017 0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00000 0.00005 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00004 0.00005 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00010 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00021 -0.00014 0.00009 -0.00005 -0.00001 0.00050 0.00007 -0.00007 0.00007 -0.00009 0.00000 -0.00001 0.00006 0.00003 0.00019 -0.00002 0.00002 -0.00001 -0.00020 0.00001 0.00006 0.00001 -0.00012 0.00000 0.00001 0.00003 0.00002 0.00016 -0.00002 -0.00006 -0.00005 -0.00014 0.00012 0.00008 -0.00024 -0.00016 0.00003 0.00001 -0.00030 -0.00021 -0.00003 0.00006 0.00004 -0.00003 -0.00013 0.00009 -0.00005 -0.00028 -0.00007 0.00012 0.00006 0.00019 0.00007 -0.00003 0.00002 0.00003 -0.00008 -0.00001 -0.00004 0.00002 0.00004 -0.00006 -0.00007 0.00014 0.00003 -0.00003 -0.00001 -0.00001 -0.00005 0.00009 -0.00008 0.00005 0.00001 -0.00008 -0.00007 -0.00017 -0.00462 -0.00459 -0.00458 -0.00004 -0.00020 -0.00006 0.00072 0.00070 0.00087 0.00060 0.00056 0.00060 0.00017 0.00024 0.00022 -0.00017 -0.00001 -0.00006 0.00422 0.00425 0.00421 -0.00056 -0.00025 -0.00064 -0.00060 -0.00029 -0.00068 -0.00060 -0.00030 -0.00068 0.00005 0.00002 0.00006 0.00003 0.00000 0.00005 -0.00009 -0.00012 -0.00007 -0.00031 -0.00020 -0.00048 -0.00037 -0.00015 -0.00004 0.00001 -0.00009 -0.00010 0.00010 0.00000 -0.00001 0.00001 -0.00009 -0.00009 0.00037 0.00024 0.00023 0.00026 0.00012 0.00012 -0.00016 0.00001 0.00021 0.00000 -0.00010 -0.00006 0.00019 0.00000 -0.00002 -0.00002 0.00013 0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00004 0.00003 0.00002 -0.00016 -0.00002 -0.00007 0.00000 0.00006 0.00000 -0.00001 -0.00003 -0.00003 -0.00025 0.00010 0.00021 0.00020 0.00000 -0.00025 0.00003 -0.00007 0.00007 0.00015 -0.00006 0.00021 0.00015 -0.00006 -0.00005 -0.00008 0.00008 0.00000 0.00012 -0.00012 0.00000 -0.00010 0.00008 0.00006 0.00006 0.00013 -0.00010 0.00009 0.00002 -0.00001 -0.00011 0.00005 -0.00017 0.00011 -0.00002 -0.00001 0.00002 0.00003 -0.00012 0.00008 -0.00021 -0.00006 -0.00003 0.00020 0.00007 0.00005 0.00054 0.00037 0.00048 0.00320 0.00327 0.00311 -0.00030 -0.00013 -0.00012 0.00026 0.00029 0.00036 -0.00020 -0.00017 -0.00014 -0.00039 -0.00035 -0.00049 0.00074 0.00069 0.00067 0.00086 0.00084 0.00073 0.00003 0.00006 -0.00012 0.00008 0.00011 -0.00007 -0.00011 -0.00008 -0.00026 -0.00076 -0.00074 -0.00059 -0.00082 -0.00080 -0.00065 -0.00070 -0.00068 -0.00053 -0.00015 -0.00017 -0.00025 -0.00027 -0.00007 -0.00008 -0.00005 -0.00005 -0.00001 0.00007 0.00006 0.00010 -0.00002 -0.00002 0.00002 -0.00138 -0.00146 -0.00125 -0.00137 -0.00145 -0.00124 -0.00023 0.00022 0.00006 0.00009 -0.00014 -0.00007 0.00070 0.00007 -0.00009 0.00005 0.00004 0.00001 -0.00001 0.00007 0.00001 0.00025 -0.00005 0.00005 0.00001 -0.00036 -0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00009 0.00015 0.00016 -0.00014 -0.00013 0.00011 -0.00031 -0.00010 0.00018 -0.00005 -0.00009 -0.00007 -0.00010 0.00001 -0.00004 0.00005 -0.00013 0.00020 -0.00016 -0.00028 -0.00017 0.00019 0.00012 0.00025 0.00020 -0.00012 0.00010 0.00005 -0.00009 -0.00013 0.00001 -0.00015 0.00015 -0.00008 -0.00007 0.00016 0.00006 -0.00015 0.00007 -0.00022 -0.00011 0.00006 0.00011 0.00012 0.00007 0.00046 0.00030 0.00031 -0.00142 -0.00132 -0.00147 -0.00035 -0.00033 -0.00018 0.00097 0.00099 0.00123 0.00040 0.00039 0.00045 -0.00022 -0.00010 -0.00027 0.00056 0.00067 0.00062 0.00508 0.00509 0.00493 -0.00052 -0.00019 -0.00076 -0.00051 -0.00018 -0.00075 -0.00071 -0.00038 -0.00095 -0.00071 -0.00072 -0.00053 -0.00079 -0.00080 -0.00060 -0.00079 -0.00080 -0.00061 -0.00046 -0.00037 -0.00073 -0.00063 -0.00022 -0.00012 -0.00004 -0.00014 -0.00011 0.00016 0.00006 0.00009 -0.00001 -0.00011 -0.00008 -0.00100 -0.00122 -0.00102 -0.00111 -0.00133 -0.00112 3.29664 3.28197 3.20425 2.97542 2.79021 1.88130 2.79100 1.89340 2.77595 1.87892 2.75248 2.79234 1.86652 2.40458 1.86978 1.92308 2.92062 2.89668 2.09408 2.90370 2.08216 2.89622 2.09739 2.87599 2.08862 2.09793 2.09797 2.08864 1.70961 1.79903 2.01976 1.84929 2.02799 2.01918 1.86246 1.83487 1.85135 2.14947 1.92931 2.01091 1.93875 1.89397 1.87929 1.94331 1.93612 1.91358 1.89765 1.92526 1.82307 1.86506 1.95882 1.92325 1.96355 1.83208 1.92097 1.92074 1.96602 1.92185 1.90140 2.10349 2.14400 2.03260 1.81039 1.95314 1.93048 1.92430 1.92490 1.91836 1.99531 1.95675 1.83383 1.87750 1.90988 1.88773 0.45710 -1.43670 2.62477 2.70654 -1.72460 0.54481 0.47242 -1.31421 2.69449 1.26667 -2.91963 -0.84098 -0.58739 1.52095 -2.67806 -2.88017 -0.76024 1.33552 1.32087 -0.82191 -2.86823 -3.11036 1.09870 -1.04663 0.79126 -1.23380 2.84642 -1.26988 2.98825 0.78528 2.91719 0.89213 -1.31084 3.10373 1.01356 -1.11271 -1.10943 3.08359 0.95731 0.99614 -1.09402 3.06289 -1.68552 1.37393 0.40033 -2.82341 2.58128 -0.64246 0.93213 3.02598 -1.13546 2.97009 -1.21925 0.90250 -1.17528 0.91857 3.04031 -0.27083 1.91438 -2.32187 2.95499 -1.14299 0.90395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000026 0.007074 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.934133e-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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 11 11 11 12 12 13 13 14 15 15 16 16 5 8 9 10 11 24 12 25 13 26 16 15 27 14 28 29 12 13 17 14 18 15 19 16 20 21 22 23 1.7446 1.7366 1.6956 1.5745 1.4766 0.9956 1.4766 1.0019 1.469 0.9943 1.4565 1.4776 0.9877 1.2724 0.9894 1.0175 1.5456 1.5328 1.1081 1.5368 1.1018 1.5326 1.1099 1.5219 1.1053 1.1102 1.1102 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 8 8 9 11 12 13 1 15 1 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 7 7 12 6 6 6 13 13 20 5 5 5 14 14 22 1 1 1 1 1 1 2 3 4 5 6 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 24 25 26 16 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 16 13 20 21 20 21 21 14 22 23 22 23 23 97.9582 103.0718 115.7154 105.9477 116.2031 115.6979 106.7045 105.1479 106.0804 123.1455 110.5441 115.2217 111.0858 108.5218 107.6745 111.3457 110.9287 109.6478 108.7159 110.3185 104.4703 106.87 112.2211 110.187 112.489 104.9592 110.0706 110.0442 112.6416 110.1194 108.9494 120.5206 122.851 116.4505 103.7325 111.9111 110.5995 110.2508 110.2972 109.9102 114.3354 112.1202 105.0677 107.5664 109.4214 108.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 10 5 9 10 5 8 10 24 24 24 25 25 25 26 26 26 1 1 1 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 11 11 18 18 4 4 4 11 11 11 19 19 19 7 7 7 12 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 28 28 28 29 29 29 12 13 17 11 14 18 11 15 19 14 22 23 13 20 21 3 14 18 3 14 18 3 14 18 4 15 19 4 15 19 4 15 19 7 16 7 16 7 16 6 20 21 6 20 21 6 20 21 5 22 23 5 22 26.1637 -82.3343 150.3707 155.155 -98.7363 31.2996 27.0873 -75.2797 154.3933 72.519 -167.3396 -48.2546 -33.6779 87.122 -153.4676 -165.009 -43.5523 76.5351 75.6478 -47.1305 -164.3729 -178.5017 62.6592 -60.2503 45.3659 -70.6807 163.1312 -72.7291 171.2243 45.0362 167.1837 51.137 -75.051 177.8712 58.1141 -63.7236 -63.5206 176.7223 54.8845 57.12 -62.6371 175.5251 -96.5468 78.7413 22.9787 -161.7332 147.9087 -36.8032 53.4095 173.3841 -65.0507 170.1639 -69.8615 51.7037 -67.3383 52.6363 174.2015 -15.4601 109.7557 -132.975 169.3719 -65.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.03256099999993 AuxInfo=1/0/N:15,16,13,14,11,12,6,4,7,2,3,8,9,10,5,1/E:(12,13)/CRV:4.3,9.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCC3CCHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s7s12;s6s13;s5s14;s11;s12;s13;s15;s15;s16;s16;s2;s3;s4;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.893387 0.000000 6.316393 2.876304 0.000000 7.310129 3.672277 3.530156 0.000000 1.620863 4.672874 4.791137 6.291239 0.000000 9.155518 4.194804 5.223963 2.782734 8.175627 0.000000 4.284685 3.569485 2.633529 5.419025 2.664708 7.203678 0.000000 1.617107 5.507026 6.624471 7.057881 2.546136 8.535646 4.952990 0.000000 1.617112 6.524648 6.575527 7.094675 2.534318 9.230566 4.920518 2.536335 0.000000 1.500811 7.046012 7.405218 8.741516 2.632375 10.546246 5.073013 2.635003 2.630106 0.000000 5.680134 1.424603 2.398560 2.430789 4.489914 3.777879 3.528629 5.409386 5.959166 6.992910 0.000000 5.202999 2.433521 1.422207 3.006712 3.811265 5.002851 2.413121 5.383441 5.377432 6.436546 1.536417 0.000000 7.111539 2.428042 2.977328 1.427197 5.971389 2.402032 4.858316 6.772194 7.217074 8.471812 1.539971 2.601457 0.000000 3.934579 2.976104 2.389348 4.418149 2.406999 6.337998 1.231951 4.367615 4.355692 5.032634 2.591259 1.527773 3.978220 0.000000 7.821490 2.892073 4.380459 2.391676 6.852811 1.424097 6.026526 7.179712 8.011457 9.186797 2.541996 3.942879 1.529023 5.132517 0.000000 2.611093 3.677686 3.790779 4.884616 1.413307 6.848045 2.400416 2.976259 2.969336 3.918349 3.213568 2.596793 4.636131 1.516775 5.567399 0.000000 5.102281 2.029424 3.322504 2.652140 4.163400 4.059581 3.910190 4.639557 5.295407 6.496326 1.097790 2.127365 2.143646 2.795829 2.755056 2.852798 0.000000 5.352468 3.379193 2.032862 2.693802 4.105362 5.158742 3.073778 5.623005 5.192446 6.651640 2.177077 1.095221 2.846617 2.125651 4.256986 2.826568 2.477964 0.000000 7.798633 2.751381 2.685505 2.042407 6.515885 2.609695 4.968266 7.588952 7.961334 9.092001 2.183282 2.868087 1.095757 4.303497 2.149575 5.243018 3.064528 3.194225 0.000000 7.976263 2.588631 4.569266 3.357806 6.971682 2.041660 6.048418 7.275465 8.375833 9.254647 2.812297 4.264060 2.186109 5.295601 1.093467 5.803310 3.135256 4.811725 2.528056 0.000000 7.467492 3.285421 4.991051 2.647368 6.700344 2.043548 6.311059 6.672054 7.583466 8.869094 2.827221 4.261082 2.178004 5.294638 1.094897 5.425098 2.592382 4.467587 3.068190 1.787186 0.000000 2.864613 4.364694 4.083521 4.707492 2.060270 6.967377 3.080011 3.351159 2.583680 4.237116 3.570022 2.835354 4.786578 2.130122 5.795759 1.093413 3.117148 2.625207 5.442875 6.218022 5.583743 0.000000 2.850418 3.225521 4.136887 4.684132 2.049139 6.325515 3.099713 2.577862 3.345277 4.222277 2.893994 2.844748 4.314823 2.136002 4.980276 1.092305 2.275661 3.197104 5.061673 5.157868 4.707386 1.794162 0.000000 6.092637 0.971873 3.816681 3.946491 5.067892 4.008970 4.373650 5.447550 6.758457 7.258844 1.956441 3.235842 2.709344 3.707187 2.647490 4.106729 2.150311 4.073161 3.211502 2.175049 2.845436 4.791204 3.416846 0.000000 6.472741 2.472142 0.972729 4.067635 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2.907723 6.832783 6.310481 8.041935 5.331789 8.769749 3.926680 6.100439 6.069698 8.829815 9.161494 8.262538 3.492282 4.203824 7.587111 7.924277 7.246235 10.484444 3.060145 0.000000 0.8865877 0.1807512 0.1669869 -18.77460 -18.77337 -18.77336 -18.76221 -18.74882 -10.00299 -9.98643 -9.98392 -9.97542 -9.96781 -9.96609 -6.52599 -4.74156 -4.74150 -4.74142 -1.06623 -1.00498 -0.99548 -0.98838 -0.98179 -0.97271 -0.95448 -0.94720 -0.92562 -0.74083 -0.71617 -0.68591 -0.63667 -0.61460 -0.57498 -0.56734 -0.53906 -0.52568 -0.50199 -0.49275 -0.47216 -0.46625 -0.46266 -0.45521 -0.43033 -0.42689 -0.41443 -0.40299 -0.37843 -0.37512 -0.37394 -0.37247 -0.33968 -0.33534 -0.32845 -0.32660 -0.31807 -0.31115 -0.29176 -0.28892 -0.28525 -0.27067 -0.26696 -0.25839 -0.23658 -0.23250 -0.23185 -0.21569 -0.07600 -0.04921 -0.00802 0.01154 0.01610 0.02074 0.03416 0.05766 0.06006 0.06573 0.09166 0.09492 0.09925 0.11127 0.11610 0.12662 0.13183 0.13915 0.14372 0.15181 0.16632 0.17202 0.18189 0.19464 0.21577 0.22851 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65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.54971 -18.82186 -18.82011 -18.81945 -18.79689 -18.77460 -18.77337 -18.77336 -18.76221 -18.74882 -10.00299 -9.98643 -9.98392 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7.601939 6.733631 9.077845 2.811841 11.228867 4.853317 2.812383 2.769339 0.000000 5.981105 1.476592 2.480697 2.381192 5.014073 3.765826 2.831899 5.879083 5.523056 7.495843 0.000000 4.969367 2.453361 1.476567 2.888423 3.888561 4.897549 2.442689 4.710249 4.916642 6.462233 1.545552 0.000000 7.391026 2.429868 3.095197 1.469016 6.317235 2.368023 4.350676 7.147929 7.035614 8.899785 1.532831 2.535901 0.000000 3.504212 3.066655 2.382413 4.208791 2.502945 6.245257 1.272408 3.551738 3.449060 4.995589 2.558678 1.536760 3.905278 0.000000 8.514251 2.913508 4.447815 2.460123 7.535523 1.477638 5.263154 8.362397 7.916515 10.027905 2.550929 3.913712 1.532616 5.107046 0.000000 2.818509 4.545798 3.132937 5.102723 1.456530 7.425184 2.456887 2.901147 3.497220 4.111244 3.929617 2.600290 5.093454 1.521942 6.426634 0.000000 6.001283 2.144636 3.425461 2.576914 4.946517 4.041593 2.804897 6.214602 5.434373 7.436007 1.108134 2.183672 2.160463 2.737966 2.807161 4.074315 0.000000 5.459294 3.396514 2.082925 2.450018 4.118560 4.868945 3.303272 5.250636 5.645025 6.846498 2.185888 1.101839 2.672822 2.207045 4.152569 2.760591 2.623800 0.000000 7.613428 2.711202 2.741397 2.123088 6.630085 2.652524 4.775144 7.114621 7.368920 9.144352 2.179864 2.742951 1.109884 4.222175 2.164604 5.303217 3.085811 2.885872 0.000000 8.635261 2.665655 4.543405 3.416813 7.855047 2.150321 5.367937 8.376806 7.913567 10.180391 2.888395 4.266696 2.177872 5.374437 1.105251 6.777462 3.305723 4.725356 2.456486 0.000000 8.494153 3.191245 5.026439 2.764306 7.488433 2.137809 5.190793 8.566069 7.787524 9.954620 2.747527 4.211930 2.182167 5.182491 1.110177 6.526289 2.549067 4.451212 3.090457 1.813778 0.000000 3.024512 4.811394 2.856157 5.484835 2.138177 7.715956 3.084821 2.458343 3.912172 4.285703 4.343522 2.874159 5.376972 2.137463 6.782655 1.110195 4.732959 3.046091 5.357107 7.047100 7.047222 0.000000 3.681514 5.036469 3.540884 4.768679 2.044528 7.300641 3.225372 3.882244 4.438859 4.765134 4.119384 2.798811 5.076977 2.157917 6.455024 1.105270 4.161866 2.518116 5.347617 6.970481 6.523250 1.794115 0.000000 5.371932 0.995576 3.117810 4.366225 4.977366 5.164414 2.184800 5.288086 4.458334 6.896772 2.004144 2.701239 3.274823 2.772882 3.737637 4.264726 2.314302 3.733585 3.648791 3.506361 3.793757 4.626165 4.889383 0.000000 5.461777 2.131163 1.001908 4.077047 4.943463 5.208988 3.152031 4.678200 5.253853 7.015217 2.424658 1.989278 3.098145 2.740335 4.206755 3.756867 3.432838 2.847394 2.715934 4.068378 4.811926 3.531492 4.319791 2.532178 0.000000 8.661381 4.384045 4.533663 0.994257 7.311840 2.154231 5.852329 8.525937 8.506268 10.068389 3.227834 3.841553 1.988887 5.197577 2.479136 6.074865 3.406839 3.379942 2.459839 3.494043 2.848530 6.417904 5.697156 5.147653 4.829011 0.000000 10.524305 4.909138 6.218382 3.612571 9.463468 0.987723 7.295428 10.341701 9.954947 12.026985 4.545205 5.786675 3.257725 7.073613 2.045328 8.308709 4.715933 5.809719 3.563690 2.457352 2.426331 8.633334 8.204678 5.747188 6.024993 3.017383 0.000000 2.336505 6.575136 5.226591 8.488135 3.514617 10.350729 4.558605 0.989438 3.284589 2.962800 6.768400 5.620874 8.015137 4.515434 9.210561 3.870589 7.144616 6.174679 7.914428 9.158550 9.448625 3.334932 4.815677 6.053517 5.376645 9.434984 11.184628 0.000000 2.269747 4.348485 4.566480 6.600705 2.636208 8.267691 1.730260 3.054414 1.017521 3.588196 4.547684 4.072206 6.071229 2.661871 6.911884 3.085540 4.439189 4.860438 6.454380 6.922726 6.770877 3.622282 4.010927 3.493520 4.490912 7.568863 8.947773 3.773154 0.000000 1.4018608 0.1664816 0.1626688 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6798 LenP2D= 21798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.82920358318 -1253.00445498880 -0.175251405618 -1253.16056651504 -0.156111526238 -1251.76113237095 1.399434144091 -1253.34270263002 -1.581570259070 -1253.42875149840 -0.086048868378 -1253.45010926266 -0.021357764263 -1253.45509050898 -0.004981246316 -1253.45532821656 -0.000237707581 -1253.45533455220 -0.000006335640 -1253.45537609803 -0.000041545836 -1253.45537501270 0.000001085332 -1253.45537641342 -0.000001400722 -1253.45537640010 0.000000013319 -1253.45537643206 -0.000000031954 -1253.45537643298 -0.000000000917 -1253.45537643309 -0.000000000115 -1253.45537643314 -0.000000000051 -1253.45537643 18 1.250192827722e+03 -5.662433915147e+03 1.806005338833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70146484e-01 -4.36261255e+00 1.90712177e-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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005896115 0.015880019 0.005357113 -0.007941262 0.025509488 0.021449304 0.015417184 0.014658203 -0.018225127 0.004758413 0.016280730 -0.024121609 0.006870226 0.026329124 0.008700770 0.019124537 0.010360295 -0.016322826 -0.005109317 0.020580763 0.010273684 0.030107197 -0.047422524 0.027520768 0.007896420 -0.013357477 -0.059771613 -0.073878147 0.022983793 0.027917827 -0.007339466 -0.021723829 -0.016596017 0.010215566 0.003853139 0.005660113 0.002332145 -0.001220359 0.007728068 -0.008432953 -0.014016481 0.003879157 -0.005035824 0.003474059 0.009597395 0.025882422 0.000697765 -0.005989127 -0.004207611 -0.014305786 -0.009798571 0.005620633 -0.003341778 -0.006679623 0.001281408 0.004185331 -0.002609316 -0.007921600 0.004359414 0.012788784 -0.015913214 -0.009141172 -0.000814426 0.002073871 -0.005922302 -0.009924600 0.005965991 -0.010363212 0.001996478 0.001759484 -0.007978857 0.012664025 -0.001149398 0.007623177 0.016618146 -0.007075460 -0.016404155 -0.006260033 0.012586020 -0.010472184 0.005356522 0.000203274 -0.002646228 0.005114840 -0.002194424 0.001541044 -0.005510105 0.073878147 0.016771587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.53932310611 -1253.53934628955 -0.000023183436 -1253.53934599592 0.000000293631 -1253.53934656454 -0.000000568621 -1253.53934658060 -0.000000016060 -1253.53934660731 -0.000000026715 -1253.53934660806 -0.000000000752 -1253.53934660811 -0.000000000044 -1253.53934660811 -0.000000000007 -1253.53934661 9 1.248556269870e+03 -5.657442559265e+03 1.804706460079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.535091 -18.828180 -18.813039 -18.809976 -18.797776 -18.797230 -18.791266 -18.789022 -18.771479 -18.760722 -10.046802 -9.996838 -9.991286 -9.987912 -9.971949 -9.965979 -6.503491 -4.720034 -4.719829 -4.719194 -1.024217 -0.999197 -0.977832 -0.960525 -0.951836 -0.950498 -0.941825 -0.933268 -0.895766 -0.743821 -0.720171 -0.682179 -0.628123 -0.593333 -0.551639 -0.537182 -0.518397 -0.508057 -0.501306 -0.486861 -0.479354 -0.470660 -0.463474 -0.442716 -0.429965 -0.418704 -0.417393 -0.395914 -0.387834 -0.374037 -0.369330 -0.356074 -0.349123 -0.329738 -0.321411 -0.317574 -0.315748 -0.302223 -0.299160 -0.296543 -0.283671 -0.276498 -0.269973 -0.261056 -0.251355 -0.248868 -0.241394 -0.232132 -0.130702 -0.073056 -0.009379 -0.007098 0.020595 0.023111 0.045398 0.058211 0.065139 0.074347 0.082292 0.091974 0.094463 0.095406 0.104317 0.113646 0.122468 0.123148 0.128206 0.140311 0.154185 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29.118175 29.118453 29.118222 29.116594 29.119355 29.118636 29.118675 15.955685 15.956893 15.956812 15.958288 15.958228 15.958796 15.610479 14.678744 14.677297 14.674860 2.510213 2.526872 2.448792 2.462062 2.708466 2.672668 2.746537 2.645847 2.868865 1.829972 1.763279 1.736964 1.863390 2.170331 1.646327 1.936232 1.807593 1.550700 1.619701 1.888560 1.481745 1.454433 1.402738 1.645201 2.002231 1.555777 1.626078 2.275799 1.900663 1.562908 1.908473 2.261832 2.363302 2.099786 2.180788 2.158305 2.262108 2.318004 2.282950 2.107172 2.375183 2.359970 2.235606 2.266964 2.354417 2.206989 2.337550 2.305051 2.131435 3.345746 2.634620 1.950070 1.694445 2.329166 2.018534 1.925275 2.171974 1.920697 1.925418 1.782856 1.975302 1.730524 2.183458 1.604380 1.647067 1.480736 1.553539 1.774894 1.805361 1.990054 1.802433 1.814180 2.003560 1.934300 2.056615 1.895013 1.882466 1.527948 1.218970 1.921175 2.280816 2.324260 1.762187 2.209631 2.016033 2.081501 2.258255 1.851527 2.119667 2.923810 2.305114 2.507091 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0.41246 1.13277 0.85898 0.97463 1.00037 0.94755 1.14098 1.21543 0.34242 0.46800 0.49880 1.17444 0.81400 0.74341 0.56964 0.89562 0.77979 0.87394 0.06643 0.09934 0.16078 1.17439 0.81397 0.73968 0.61703 0.87961 0.80765 0.88343 0.02676 0.11883 0.14269 1.17442 0.81401 0.74435 0.54179 0.88353 0.77745 0.89513 0.04630 0.02680 0.13171 1.17477 0.81371 0.80720 0.35316 0.93724 0.65690 0.81652 0.01923 0.13460 -0.01043 1.17441 0.81419 0.74424 0.62113 0.72846 0.96980 0.88680 0.04841 0.25741 0.12520 1.17434 0.81411 0.74401 0.65378 0.74518 0.96512 0.90604 0.05027 0.19350 0.12622 0.51163 0.24585 0.50831 0.19330 0.51182 0.25364 0.51181 0.25108 0.51341 0.28299 0.49497 0.20360 0.50351 0.23087 0.47183 0.14476 0.46966 0.16419 0.47194 0.14781 0.48476 0.15066 0.46512 0.12727 0.44078 0.13829 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 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.386556 -0.476500 -0.418267 -0.485458 -0.506408 -0.484369 -0.311738 -0.700088 -0.667499 -0.579922 -0.177398 -0.204040 -0.035491 0.297106 -0.370044 -0.372574 0.242522 0.298397 0.234538 0.237109 0.203600 0.301430 0.265615 0.383408 0.366152 0.380243 0.364585 0.407607 0.420928 0.00000 2.78016834e+00 8.53073054e-01 1.91997152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0665 2.1683 0.4880 7.4078 -115.6544 -104.2776 -101.5821 -17.2006 20.4506 0.4331 -8.4830 2.8938 5.5893 -17.2006 20.4506 0.4331 432.7110 153.8239 6.7183 48.0839 146.7205 13.9788 52.9661 39.9699 -5.6311 7.0937 -6992.8921 -620.0080 -576.8629 -838.2411 430.5308 -288.6953 -52.4839 -84.5370 -35.8972 -1323.0699 -1170.7021 -182.4740 -66.0323 -47.3139 -96.8466 0 -1253.5393466 8.706E-9 4.819E-5 -6.3069279,2.1514516,4.1554763,-12.7882578,15.2045385,0.3219709 C01 [X(C6H13O9P1)] 2.7801683 0.8530731 0.1919972 @ 0.000073241 -0.000125180 -0.000026896 -0.000022420 -0.000050525 -0.000034212 -0.000015435 0.000139413 -0.000107125 0.000031926 0.000024991 0.000019713 -0.000051295 0.000084152 0.000023198 0.000000660 0.000030549 -0.000013675 -0.000040447 0.000015740 0.000034093 -0.000003496 0.000017042 -0.000054458 -0.000092682 0.000004475 0.000057624 -0.000046647 0.000010705 0.000017323 0.000023904 0.000067759 0.000015222 -0.000071893 -0.000188028 0.000172608 -0.000014305 -0.000032177 0.000000889 0.000110682 -0.000009804 -0.000088442 0.000014487 0.000012647 0.000007405 0.000057532 -0.000010836 -0.000019885 -0.000026526 -0.000000390 0.000008041 0.000005870 0.000014470 -0.000016844 0.000000972 0.000002433 0.000003747 -0.000008945 0.000015348 -0.000004155 -0.000012488 0.000004601 -0.000002503 -0.000012913 -0.000007011 0.000005460 -0.000000757 -0.000005692 0.000002998 0.000032021 0.000013230 -0.000008812 0.000003978 -0.000004318 0.000006821 -0.000002969 -0.000003684 0.000011048 -0.000006836 -0.000010616 0.000009870 0.000005119 -0.000013036 -0.000018050 0.000069661 0.000003740 -0.000001005 247.03256099999993 AuxInfo=1/0/N:15,16,13,14,11,12,6,4,7,2,3,8,9,10,5,1/E:(12,13)/CRV:4.3,9.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCC3CCHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s7s12;s6s13;s5s14;s11;s12;s13;s15;s15;s16;s16;s2;s3;s4;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000000481 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03256099999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,6,4,7,2,3,8,9,10,5,1/E:(12,13)/CRV:4.3,9.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCC3CCHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s7s12;s6s13;s5s14;s11;s12;s13;s15;s15;s16;s16;s2;s3;s4;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15874.inp" -scrdir="/scratch/" chk=000000481-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000481 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000349 0.000085 0.104658 0.031991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.946144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.6404536526 194 448 194 68 68 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 29 29 29 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 0 247.03256099999993 AuxInfo=1/0/N:15,16,13,14,11,12,6,4,7,2,3,8,9,10,5,1/E:(12,13)/CRV:4.3,9.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCC3CCHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s7s12;s6s13;s5s14;s11;s12;s13;s15;s15;s16;s16;s2;s3;s4;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.046744 0.000000 5.223120 2.746071 0.000000 7.668735 3.681767 3.729294 0.000000 1.744629 5.484140 4.465926 6.329428 0.000000 9.727028 4.285798 5.319392 2.702461 8.627428 0.000000 3.357959 2.862093 3.180437 4.890175 2.842313 6.576660 0.000000 1.736627 5.799115 4.461304 7.567075 2.626510 9.501133 3.667186 0.000000 1.695584 5.309881 5.289935 7.527418 2.693852 9.261950 2.697250 2.740254 0.000000 1.574475 7.601939 6.733631 9.077846 2.811840 11.228867 4.853317 2.812383 2.769339 0.000000 5.981105 1.476593 2.480697 2.381192 5.014073 3.765826 2.831899 5.879083 5.523056 7.495843 0.000000 4.969367 2.453362 1.476567 2.888423 3.888561 4.897549 2.442690 4.710249 4.916642 6.462233 1.545553 0.000000 7.391026 2.429868 3.095197 1.469016 6.317235 2.368023 4.350676 7.147928 7.035614 8.899785 1.532832 2.535901 0.000000 3.504212 3.066655 2.382413 4.208792 2.502945 6.245256 1.272409 3.551738 3.449060 4.995589 2.558678 1.536760 3.905278 0.000000 8.514251 2.913508 4.447815 2.460123 7.535523 1.477638 5.263154 8.362397 7.916515 10.027905 2.550929 3.913712 1.532616 5.107046 0.000000 2.818509 4.545798 3.132936 5.102723 1.456530 7.425183 2.456888 2.901148 3.497221 4.111244 3.929616 2.600289 5.093454 1.521941 6.426633 0.000000 6.001283 2.144636 3.425462 2.576915 4.946517 4.041593 2.804897 6.214602 5.434373 7.436008 1.108134 2.183673 2.160463 2.737967 2.807161 4.074315 0.000000 5.459293 3.396514 2.082926 2.450018 4.118560 4.868945 3.303272 5.250636 5.645025 6.846497 2.185887 1.101838 2.672822 2.207044 4.152570 2.760590 2.623801 0.000000 7.613428 2.711202 2.741397 2.123087 6.630085 2.652524 4.775144 7.114621 7.368920 9.144352 2.179864 2.742951 1.109884 4.222175 2.164605 5.303216 3.085811 2.885872 0.000000 8.635260 2.665654 4.543405 3.416814 7.855047 2.150321 5.367936 8.376806 7.913567 10.180391 2.888396 4.266697 2.177873 5.374437 1.105251 6.777462 3.305723 4.725356 2.456487 0.000000 8.494153 3.191245 5.026440 2.764306 7.488433 2.137808 5.190793 8.566069 7.787524 9.954620 2.747528 4.211931 2.182168 5.182491 1.110176 6.526288 2.549067 4.451213 3.090457 1.813778 0.000000 3.024511 4.811395 2.856157 5.484835 2.138177 7.715956 3.084821 2.458343 3.912171 4.285703 4.343522 2.874159 5.376972 2.137463 6.782655 1.110195 4.732959 3.046091 5.357107 7.047100 7.047223 0.000000 3.681515 5.036470 3.540883 4.768679 2.044529 7.300640 3.225373 3.882244 4.438859 4.765135 4.119384 2.798810 5.076977 2.157917 6.455024 1.105270 4.161866 2.518115 5.347616 6.970480 6.523250 1.794115 0.000000 5.371932 0.995576 3.117810 4.366226 4.977366 5.164414 2.184800 5.288086 4.458334 6.896772 2.004144 2.701240 3.274823 2.772883 3.737637 4.264726 2.314303 3.733586 3.648792 3.506360 3.793756 4.626165 4.889384 0.000000 5.461777 2.131163 1.001908 4.077047 4.943463 5.208988 3.152031 4.678200 5.253853 7.015217 2.424658 1.989279 3.098145 2.740335 4.206755 3.756867 3.432838 2.847394 2.715934 4.068378 4.811926 3.531492 4.319791 2.532178 0.000000 8.661381 4.384045 4.533663 0.994256 7.311840 2.154231 5.852330 8.525937 8.506268 10.068389 3.227834 3.841553 1.988888 5.197577 2.479137 6.074865 3.406839 3.379942 2.459839 3.494043 2.848531 6.417904 5.697156 5.147653 4.829012 0.000000 10.524305 4.909138 6.218382 3.612571 9.463468 0.987723 7.295428 10.341700 9.954947 12.026985 4.545205 5.786675 3.257725 7.073613 2.045328 8.308708 4.715933 5.809719 3.563690 2.457352 2.426331 8.633334 8.204678 5.747188 6.024994 3.017383 0.000000 2.336505 6.575137 5.226590 8.488135 3.514616 10.350729 4.558605 0.989437 3.284589 2.962800 6.768400 5.620874 8.015137 4.515434 9.210561 3.870589 7.144616 6.174679 7.914428 9.158550 9.448625 3.334931 4.815677 6.053518 5.376645 9.434984 11.184628 0.000000 2.269747 4.348486 4.566480 6.600706 2.636207 8.267691 1.730260 3.054413 1.017521 3.588195 4.547684 4.072207 6.071229 2.661871 6.911885 3.085540 4.439190 4.860438 6.454380 6.922727 6.770878 3.622281 4.010927 3.493521 4.490912 7.568863 8.947773 3.773153 0.000000 C6H13O9P 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 0 247.03256099999993 AuxInfo=1/0/N:15,16,13,14,11,12,6,4,7,2,3,8,9,10,5,1/E:(12,13)/CRV:4.3,9.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCC3CCHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s7s12;s6s13;s5s14;s11;s12;s13;s15;s15;s16;s16;s2;s3;s4;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4018606 0.1664816 0.1626688 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= 8001 NPrTT= 40277 LenC2= 6798 LenP2D= 21798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.96191069176 -1253.00627223798 -0.044361546215 -1251.02003892104 1.986233316938 -1253.22869392715 -2.208655006114 -1253.49868049360 -0.269986566444 -1253.52112932785 -0.022448834252 -1253.53781069726 -0.016681369411 -1253.53913471762 -0.001324020358 -1253.53920397241 -0.000069254787 -1253.53921460748 -0.000010635075 -1253.53921777852 -0.000003171038 -1253.53925741408 -0.000039635559 -1253.53900301865 0.000254395433 -1253.53926455814 -0.000261539491 -1253.53928381194 -0.000019253804 -1253.53928393388 -0.000000121935 -1253.53928398033 -0.000000046452 -1253.53928398637 -0.000000006037 -1253.53928398678 -0.000000000413 -1253.53928398691 -0.000000000131 -1253.53928398691 0.000000000000 -1253.53928399 21 1.248556530753e+03 -5.657442960876e+03 1.804706692484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.60D+02 3.28D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 7.17D+01 2.52D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.66D-01 8.31D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 1.40D-04 1.35D-03. 68 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.89D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 1.17D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 3.94D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.560 1.625 105.086 -2.665 -0.909 92.863 226.986 6.406 205.286 -18.544 -6.193 173.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1075.800S 2017-04-15T01:12:18.000+02:00 -76.53509 -18.82818 -18.81304 -18.80995 -18.79778 -18.79721 -18.79127 -18.78902 -18.77148 -18.76072 -10.04680 -9.99684 -9.99128 -9.98791 -9.97194 -9.96598 -6.50349 -4.72003 -4.71983 -4.71919 -1.02422 -0.99919 -0.97783 -0.96052 -0.95183 -0.95050 -0.94182 -0.93327 -0.89576 -0.74382 -0.72017 -0.68217 -0.62812 -0.59333 -0.55164 -0.53718 -0.51840 -0.50806 -0.50130 -0.48686 -0.47935 -0.47065 -0.46347 -0.44271 -0.42997 -0.41870 -0.41739 -0.39591 -0.38783 -0.37403 -0.36933 -0.35608 -0.34912 -0.32974 -0.32141 -0.31757 -0.31574 -0.30222 -0.29916 -0.29654 -0.28367 -0.27650 -0.26998 -0.26105 -0.25135 -0.24887 -0.24139 -0.23213 -0.13070 -0.07305 -0.00938 -0.00710 0.02059 0.02313 0.04540 0.05822 0.06514 0.07434 0.08229 0.09198 0.09445 0.09541 0.10431 0.11365 0.12247 0.12315 0.12821 0.14032 0.15419 0.16207 0.17197 0.18229 0.18854 0.20316 0.21898 0.23481 0.24741 0.25916 0.28613 0.28949 0.31121 0.32339 0.34239 0.35007 0.35448 0.36815 0.38484 0.38639 0.39387 0.40622 0.40902 0.42674 0.43747 0.45299 0.46171 0.47910 0.50891 0.52693 0.55294 0.57227 0.58843 0.60448 0.61435 0.62450 0.62701 0.64321 0.64538 0.65697 0.65857 0.71466 0.72022 0.72892 0.74748 0.75571 0.76341 0.77751 0.80522 0.81248 0.81995 0.82775 0.83542 0.85535 0.86606 0.88544 0.90195 0.91352 0.92074 0.93019 0.94977 0.95713 0.98492 0.99623 1.00482 1.04605 1.06786 1.08518 1.09783 1.10378 1.12564 1.14731 1.18241 1.21450 1.24569 1.27469 1.35989 1.39931 1.51175 1.54927 1.60022 1.60546 1.63255 1.68515 1.72998 1.75809 4.56011 4.59317 4.69341 6.10604 22.34364 22.47751 22.53542 22.54615 22.59788 22.62197 41.37812 41.42901 41.44624 41.45959 41.46881 41.47105 41.48757 41.50133 41.54409 166.44507 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 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.386502 -0.476484 -0.418295 -0.485503 -0.506406 -0.484335 -0.311708 -0.700085 -0.667472 -0.579922 -0.177492 -0.203906 -0.035261 0.297073 -0.370184 -0.372491 0.242510 0.298329 0.234491 0.237123 0.203627 0.301388 0.265596 0.383404 0.366147 0.380245 0.364585 0.407583 0.420942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O O O C C C C C C 1.386502 -0.093080 -0.052148 -0.105258 -0.506406 -0.119750 -0.311708 -0.292502 -0.246530 -0.579922 0.065017 0.094424 0.199230 0.297073 0.070566 0.194493 0.00000 -2.82891244e+00 4.04161242e-01 5.72656922e-01 1.59560118e+02 1.62535626e+00 1.05085583e+02 -2.66468485e+00 -9.08883750e-01 9.28632446e+01 -5.0941 -1.5658 -0.7302 -0.0017 -0.0011 -0.0005 18.1356 31.1293 47.2157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0710 31.1152 47.1623 58.8430 75.2901 81.8840 109.6462 131.7443 148.4313 171.6149 180.7271 197.4561 218.0546 232.4681 245.7777 257.8873 274.9196 290.5180 299.7710 324.6472 338.7282 360.2685 411.2110 424.1762 452.4386 492.2340 507.6984 514.8580 558.4347 586.6226 640.7243 668.5825 690.9231 740.2343 746.2831 785.5305 845.1054 851.8185 886.2534 948.6022 964.2483 976.2959 986.8690 998.3621 1037.5968 1042.6478 1057.0044 1063.5215 1074.0442 1128.4101 1166.0057 1189.9034 1207.5858 1214.7136 1224.2904 1235.0161 1269.3795 1287.1025 1324.4244 1331.8811 1341.1086 1350.2289 1369.1175 1394.6001 1401.2702 1433.1733 1465.5773 1588.0837 2966.1822 2980.8558 2988.3442 3016.0017 3055.1858 3057.4213 3077.4451 3122.7239 3404.5137 3499.7447 3520.9883 3606.2919 3617.1305 7.5890 6.3629 6.2744 5.9055 6.0743 5.0289 4.3226 3.5677 1.8086 6.1509 6.9970 4.6190 3.9970 1.2400 3.4630 5.8837 6.0197 6.2244 3.9126 8.1411 6.4700 10.5721 4.3973 2.8794 4.7535 1.1267 1.2285 2.6242 3.5089 7.4998 1.1899 6.7825 4.1013 1.2993 4.4083 6.3190 4.6592 3.5900 3.2884 4.1919 3.9736 2.5557 1.5474 4.8463 2.2228 3.1482 2.0943 2.2408 4.4874 2.3138 1.1133 1.1992 1.1644 1.2633 1.2025 1.2957 1.2054 1.2648 1.2909 1.2707 1.3789 1.4009 1.2954 1.4436 1.0791 1.9787 1.0829 7.6868 1.0622 1.0613 1.0816 1.0853 1.1032 1.0970 1.0866 1.0671 1.0647 1.0651 1.0651 1.0670 1.0666 0.0015 0.0036 0.0082 0.0120 0.0203 0.0199 0.0306 0.0365 0.0235 0.1067 0.1347 0.1061 0.1120 0.0395 0.1232 0.2305 0.2681 0.3095 0.2072 0.5055 0.4374 0.8085 0.4381 0.3052 0.5733 0.1608 0.1866 0.4098 0.6447 1.5206 0.2878 1.7863 1.1535 0.4195 1.4465 2.2973 1.9606 1.5348 1.5218 2.2225 2.1768 1.4352 0.8879 2.8460 1.4100 2.0164 1.3786 1.4933 3.0499 1.7358 0.8918 1.0004 1.0005 1.0982 1.0619 1.1644 1.1443 1.2345 1.3341 1.3280 1.4612 1.5048 1.4306 1.6542 1.2484 2.3946 1.3705 11.4220 5.5061 5.5560 5.6907 5.8165 6.0673 6.0417 6.0632 6.1309 7.2709 7.6859 7.7795 8.1761 8.2218 0.6473 3.2006 2.8685 3.7877 5.6805 1.4855 4.3052 30.3137 100.8863 17.9055 4.3441 6.1094 8.2428 129.9585 31.8137 9.8046 3.5461 25.4324 5.5259 8.9420 67.6276 8.1762 3.0788 6.2113 35.0071 53.4875 148.1121 37.5896 36.6683 44.6848 210.7538 85.7162 187.6207 178.8762 2.7894 246.6117 22.4816 16.4568 56.9088 50.3756 1.9115 13.4060 14.0971 201.9504 25.1291 25.2342 11.9203 45.1028 152.9957 29.2160 54.8685 23.3358 27.1983 33.2862 45.3738 326.3385 20.2979 41.5676 7.0589 14.4042 3.9469 38.3339 50.6422 4.8179 34.2924 2.1707 9.4162 70.7738 35.4209 23.4466 19.0849 29.1552 40.7416 0.7273 3.4409 765.8081 43.5245 46.6840 39.9069 11.3723 73.9398 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.04 -0.05 -0.09 0.07 -0.06 -0.06 0.17 0.12 0.05 -0.07 0.07 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