Gaussian 09 GINC-KIMIK2109 CBGUSER 000114434 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.1449609999999 0 1 AuxInfo=1/0/N:17,15,16,11,9,12,10,13,14,7,4,8,5,6,2,3,1/E:(2,3)(4,6)(5,7)(8,9)(10,12)(11,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:32PC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s5;s7s9;s8s10;s6;s6;s13;s14;s15s16;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17363.inp" -scrdir="/scratch/" chk=000114434.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 000114434 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 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 2 3 6 4 7 5 8 9 18 19 10 20 21 13 14 11 22 12 23 11 24 12 25 26 27 15 28 16 29 17 30 17 31 32 1.8018 1.844 1.829 1.5021 1.3401 1.502 1.34 1.5026 1.0937 1.0944 1.5026 1.0937 1.0945 1.3905 1.3904 1.4407 1.079 1.4407 1.0789 1.34 1.0794 1.34 1.0794 1.078 1.0779 1.3949 1.0825 1.3949 1.0872 1.3949 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 3 1 1 4 1 1 5 2 2 2 9 9 18 3 3 3 10 10 20 1 1 13 2 2 11 3 3 12 4 4 11 5 5 12 7 7 9 8 8 10 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 6 4 7 7 5 8 8 9 18 19 18 19 19 10 20 21 20 21 21 13 14 14 11 22 22 12 23 23 11 24 24 12 25 25 9 26 26 10 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 100.3677 102.2157 100.6616 125.0068 125.3845 109.6086 125.0043 125.3812 109.6143 101.9565 112.492 112.3511 109.2992 110.5434 109.9289 101.9556 112.3173 112.075 109.6173 110.382 110.2106 119.7304 119.6364 120.6332 109.381 127.1514 123.4677 109.3805 127.0749 123.5447 109.4803 125.0439 125.4758 109.4764 125.0463 125.4772 109.5737 124.2615 126.1648 109.5732 124.2623 126.1645 119.6872 124.4758 115.8368 119.6833 121.5215 118.795 119.9971 120.0703 119.9325 119.9971 120.0163 119.9866 120.0021 120.0038 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 6 6 2 2 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 8 8 8 1 1 5 5 2 2 18 18 19 19 3 3 20 20 21 21 1 1 14 14 1 1 13 13 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 28 28 6 6 29 29 13 13 30 30 14 14 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 7 4 7 5 8 5 8 13 14 13 14 9 18 19 9 18 19 11 22 11 22 10 20 21 10 20 21 12 23 12 23 11 24 11 24 11 24 12 25 12 25 12 25 15 28 15 28 16 29 16 29 9 26 9 26 10 27 10 27 7 26 7 26 8 27 8 27 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -13.2339 166.5774 90.1836 -90.0051 104.8541 -75.3249 0.1798 -179.9993 0.0034 -179.9355 103.1902 -76.7487 179.8881 62.931 -61.7586 0.0514 -116.9057 118.4047 -179.8958 0.1218 -0.0599 179.9577 179.889 62.6382 -62.0743 0.044 -117.2068 118.0807 -179.9004 0.0671 -0.0561 179.9114 -0.0238 179.9614 119.2166 -60.7982 -119.6586 60.3266 -0.0152 179.9656 119.1642 -60.855 -119.2562 60.7246 -179.9287 -0.1125 0.0096 179.8258 179.9333 -0.2039 -0.005 179.8577 0.0446 -179.9445 -179.9722 0.0387 0.0466 -179.956 -179.9223 0.0751 -0.0097 179.9791 -179.9949 -0.006 -0.0166 179.9861 -179.9973 0.0054 -0.0086 179.9477 -179.8402 0.1161 -0.0006 179.9829 -179.8671 0.1164 0.0031 179.9909 -179.9533 0.0345 0.0015 -179.9862 -179.982 0.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8629 LenP2D= 28153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.91D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00342 0.00866 0.01042 0.01089 0.01244 0.01450 0.01625 0.01737 0.01913 0.02086 0.02126 0.02140 0.02155 0.02158 0.02159 0.02164 0.02184 0.02199 0.02226 0.02295 0.02424 0.02460 0.02900 0.05339 0.05867 0.06419 0.07099 0.08629 0.08735 0.08905 0.09538 0.09876 0.15499 0.15694 0.15925 0.15980 0.15998 0.15999 0.16000 0.16001 0.16002 0.16006 0.16036 0.16308 0.18763 0.21778 0.21980 0.22001 0.22005 0.22230 0.22908 0.23174 0.23325 0.23592 0.24208 0.24993 0.25849 0.27677 0.30735 0.31106 0.31429 0.31751 0.34226 0.34307 0.34532 0.34737 0.35159 0.35268 0.35275 0.35315 0.35781 0.36069 0.36089 0.36137 0.36209 0.36249 0.36538 0.38167 0.39929 0.42260 0.42868 0.46056 0.46672 0.47089 0.48501 0.52314 0.52371 0.56683 0.60462 RFO step: Lambda=-2.59759376D-08. 1 2 0.00114567 0.00000057 0.00000037 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.53304 3.53791 3.59039 2.87689 2.60746 2.87912 2.60801 2.86582 2.09696 2.09667 2.86540 2.09471 2.09516 2.67847 2.68431 2.78850 2.06677 2.78728 2.06678 2.59918 2.06529 2.59948 2.06542 2.06582 2.06583 2.67329 2.07231 2.66987 2.07386 2.67125 2.07159 2.67447 2.07149 2.07078 1.78878 1.76701 1.75261 2.24161 2.15407 1.88745 2.24604 2.15047 1.88664 1.81360 1.94143 1.95284 1.94172 1.95869 1.85779 1.81322 1.95132 1.95305 1.95627 1.95203 1.84129 2.12925 2.07527 2.07464 1.91767 2.18852 2.17698 1.91845 2.18782 2.17690 1.90300 2.16340 2.21667 1.90353 2.16382 2.21578 1.90298 2.17435 2.20581 1.90289 2.17423 2.20601 2.10331 2.08877 2.09109 2.10477 2.09104 2.08737 2.10031 2.08756 2.09532 2.09833 2.08872 2.09612 2.08486 2.09957 2.09874 -0.58107 2.54724 1.22474 -1.93014 1.25477 -1.89606 -0.56227 2.57009 0.42933 -2.80977 2.26390 -0.97520 3.14048 1.04967 -1.02569 0.01055 -2.08025 2.12757 3.14091 -0.00488 -0.01163 3.12576 3.13785 1.02478 -1.03644 0.00438 -2.10869 2.11328 3.14129 -0.00586 -0.00789 3.12815 -0.00560 -3.13156 2.08501 -1.04095 -2.11871 1.03852 0.00093 -3.12998 2.11068 -1.02023 -2.10865 1.04363 3.06051 -0.07637 0.01640 -3.12049 -3.06687 0.06892 -0.01969 3.11609 0.00820 3.14076 -3.12923 0.00334 0.00869 3.13941 -3.12739 0.00333 -0.00104 -3.13340 3.12431 -0.00804 -0.00559 -3.13606 3.12491 -0.00556 -0.00322 3.13908 3.13365 -0.00723 0.00981 -3.13810 -3.12599 0.00928 -0.00692 3.14062 3.13396 -0.00169 0.00364 3.13929 -3.13161 0.00404 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00003 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 0.00000 0.00002 0.00000 0.00005 -0.00010 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00004 0.00009 -0.00011 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00065 0.00033 0.00064 0.00031 0.00068 0.00075 0.00061 0.00068 -0.00076 -0.00069 -0.00077 -0.00070 -0.00019 -0.00025 -0.00030 0.00010 0.00004 -0.00001 0.00017 0.00025 -0.00010 -0.00003 -0.00004 0.00001 -0.00006 -0.00010 -0.00005 -0.00012 0.00006 -0.00003 0.00012 0.00003 -0.00007 -0.00016 -0.00003 -0.00012 -0.00002 -0.00011 0.00004 0.00005 0.00001 0.00003 0.00003 0.00004 0.00011 0.00014 0.00005 0.00008 -0.00013 -0.00008 -0.00006 -0.00001 0.00005 0.00012 -0.00002 0.00005 -0.00009 -0.00003 0.00000 0.00005 0.00002 -0.00006 0.00011 0.00004 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00007 -0.00011 0.00006 -0.00001 0.00003 0.00000 0.00009 -0.00003 -0.00002 0.00009 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00013 0.00000 0.00010 -0.00010 0.00009 0.00001 -0.00005 0.00001 0.00004 -0.00004 -0.00013 0.00011 -0.00002 -0.00008 0.00015 -0.00003 -0.00001 -0.00001 -0.00009 0.00001 0.00014 -0.00007 0.00010 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00008 -0.00010 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00010 -0.00040 -0.00004 -0.00033 0.00030 0.00058 0.00031 0.00058 -0.00033 -0.00035 -0.00045 -0.00046 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0.00003 -0.00017 0.00018 -0.00005 -0.00001 0.00002 -0.00012 -0.00001 0.00017 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00011 -0.00012 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00055 -0.00007 0.00060 -0.00002 0.00098 0.00132 0.00092 0.00126 -0.00109 -0.00104 -0.00121 -0.00116 -0.00039 -0.00035 -0.00056 0.00015 0.00020 -0.00002 0.00062 0.00042 0.00011 -0.00009 0.00020 0.00039 0.00017 -0.00010 0.00009 -0.00014 -0.00032 -0.00024 -0.00004 0.00005 -0.00037 -0.00038 -0.00052 -0.00053 -0.00039 -0.00040 0.00021 0.00006 0.00010 -0.00006 0.00023 0.00007 0.00008 0.00006 0.00003 0.00001 -0.00007 -0.00015 -0.00002 -0.00009 -0.00036 -0.00007 -0.00016 0.00013 0.00018 0.00006 0.00010 -0.00003 0.00045 0.00015 0.00046 0.00017 -0.00024 -0.00011 -0.00008 0.00005 0.00000 -0.00006 0.00002 -0.00005 -0.00002 -0.00006 0.00005 0.00002 -0.00004 -0.00003 0.00003 0.00003 0.00005 0.00004 0.00008 0.00008 3.53297 3.53798 3.59025 2.87693 2.60743 2.87915 2.60799 2.86590 2.09692 2.09664 2.86549 2.09467 2.09514 2.67841 2.68434 2.78850 2.06677 2.78730 2.06678 2.59918 2.06529 2.59950 2.06542 2.06582 2.06583 2.67333 2.07230 2.66987 2.07385 2.67124 2.07158 2.67449 2.07148 2.07079 1.78863 1.76709 1.75268 2.24144 2.15421 1.88747 2.24594 2.15053 1.88669 1.81356 1.94132 1.95295 1.94175 1.95852 1.85797 1.81317 1.95131 1.95307 1.95614 1.95202 1.84146 2.12926 2.07526 2.07463 1.91768 2.18856 2.17693 1.91844 2.18784 2.17689 1.90301 2.16345 2.21661 1.90354 2.16389 2.21571 1.90298 2.17437 2.20580 1.90290 2.17424 2.20599 2.10332 2.08888 2.09097 2.10478 2.09104 2.08735 2.10031 2.08756 2.09532 2.09832 2.08876 2.09609 2.08485 2.09959 2.09873 -0.58052 2.54717 1.22534 -1.93015 1.25574 -1.89474 -0.56135 2.57135 0.42824 -2.81081 2.26269 -0.97636 3.14008 1.04933 -1.02625 0.01070 -2.08006 2.12755 3.14153 -0.00447 -0.01152 3.12567 3.13805 1.02517 -1.03627 0.00428 -2.10860 2.11314 3.14097 -0.00609 -0.00793 3.12820 -0.00597 -3.13194 2.08449 -1.04148 -2.11909 1.03812 0.00114 -3.12992 2.11077 -1.02029 -2.10843 1.04370 3.06060 -0.07630 0.01642 -3.12048 -3.06694 0.06878 -0.01971 3.11600 0.00784 3.14069 -3.12939 0.00346 0.00887 3.13946 -3.12729 0.00330 -0.00059 -3.13325 3.12477 -0.00788 -0.00583 -3.13617 3.12483 -0.00551 -0.00322 3.13902 3.13367 -0.00727 0.00978 -3.13816 -3.12594 0.00930 -0.00696 3.14059 3.13398 -0.00166 0.00369 3.13933 -3.13153 0.00412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.004073 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.837400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 2 3 6 4 7 5 8 9 18 19 10 20 21 13 14 11 22 12 23 11 24 12 25 26 27 15 28 16 29 17 30 17 31 32 1.8696 1.8722 1.9 1.5224 1.3798 1.5236 1.3801 1.5165 1.1097 1.1095 1.5163 1.1085 1.1087 1.4174 1.4205 1.4756 1.0937 1.475 1.0937 1.3754 1.0929 1.3756 1.093 1.0932 1.0932 1.4146 1.0966 1.4128 1.0974 1.4136 1.0962 1.4153 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 3 1 1 4 1 1 5 2 2 2 9 9 18 3 3 3 10 10 20 1 1 13 2 2 11 3 3 12 4 4 11 5 5 12 7 7 9 8 8 10 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 6 4 7 7 5 8 8 9 18 19 18 19 19 10 20 21 20 21 21 13 14 14 11 22 22 12 23 23 11 24 24 12 25 25 9 26 26 10 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 102.4893 101.2424 100.4174 128.4346 123.4191 108.1428 128.6885 123.2131 108.0967 103.9119 111.236 111.8895 111.2522 112.2247 106.4438 103.89 111.8026 111.9012 112.086 111.8433 105.4981 121.9968 118.904 118.8682 109.8745 125.3931 124.732 109.9192 125.353 124.727 109.0337 123.9535 127.0059 109.0643 123.9779 126.9546 109.0329 124.5813 126.3836 109.0275 124.5743 126.3949 120.5108 119.6778 119.8109 120.5942 119.8076 119.5974 120.3389 119.6082 120.0529 120.2252 119.675 120.0988 119.4535 120.2966 120.249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 6 6 2 2 6 6 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 8 8 8 1 1 5 5 2 2 18 18 19 19 3 3 20 20 21 21 1 1 14 14 1 1 13 13 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 28 28 6 6 29 29 13 13 30 30 14 14 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 7 4 7 5 8 5 8 13 14 13 14 9 18 19 9 18 19 11 22 11 22 10 20 21 10 20 21 12 23 12 23 11 24 11 24 11 24 12 25 12 25 12 25 15 28 15 28 16 29 16 29 9 26 9 26 10 27 10 27 7 26 7 26 8 27 8 27 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -33.2927 145.9463 70.1723 -110.5886 71.8927 -108.6364 -32.2155 147.2554 24.5988 -160.988 129.7121 -55.8747 179.936 60.1418 -58.7675 0.6044 -119.1898 121.9008 179.9609 -0.2799 -0.6663 179.0929 179.7854 58.7154 -59.3836 0.2511 -120.8189 121.0821 179.9827 -0.3356 -0.4518 179.2299 -0.3209 -179.4253 119.4624 -59.6421 -121.3929 59.5027 0.053 -179.3346 120.9328 -58.4548 -120.8168 59.7956 175.3545 -4.3756 0.9394 -178.7907 -175.7185 3.9489 -1.1283 178.539 0.4696 179.9522 -179.2916 0.1911 0.498 179.8749 -179.1862 0.1907 -0.0598 -179.5307 179.01 -0.4609 -0.3203 -179.6829 179.0442 -0.3185 -0.1847 179.8563 179.545 -0.414 0.5619 -179.8 -179.1062 0.532 -0.3963 179.9442 179.5625 -0.097 0.2084 179.8681 -179.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1449609999999 AuxInfo=1/0/N:17,15,16,11,9,12,10,13,14,7,4,8,5,6,2,3,1/E:(2,3)(4,6)(5,7)(8,9)(10,12)(11,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:32PC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s5;s7s9;s8s10;s6;s6;s13;s14;s15s16;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.801799 0.000000 1.844032 2.800505 0.000000 2.933907 1.502051 3.071033 0.000000 2.972215 3.866938 1.501990 3.844417 0.000000 1.829008 2.826013 2.827313 3.745494 3.096399 0.000000 2.799804 1.340136 4.099489 2.324476 5.188675 3.630395 0.000000 2.838608 3.467293 1.340031 3.468411 2.324422 4.135652 4.687350 0.000000 4.096729 2.334331 4.538677 1.502596 5.335378 4.824707 2.272581 4.844692 0.000000 4.138372 4.859743 2.334262 4.540974 1.502587 4.574963 6.197179 2.272600 6.001871 0.000000 4.023230 2.270017 4.966767 2.322977 5.937052 4.754771 1.440693 5.387720 1.339974 6.785738 0.000000 4.064706 4.663591 2.269897 4.350418 2.322967 5.007733 5.940768 1.440659 5.742747 1.340040 6.496992 0.000000 2.793078 2.952191 3.730797 3.603188 3.829661 1.390509 3.507665 5.001629 4.401577 5.277325 4.344176 5.796653 0.000000 2.791723 4.149164 3.450687 5.054128 3.384304 1.390441 4.946824 4.730811 6.201956 4.821617 6.129810 5.419382 2.416020 0.000000 4.095198 4.330367 4.881984 4.851500 4.652881 2.408403 4.775311 6.190726 5.545397 6.095518 5.495225 6.821371 1.394875 2.789868 0.000000 4.094280 5.220403 4.671457 6.008254 4.293824 2.408339 5.913653 5.974104 7.059942 5.705598 6.992917 6.503873 2.789777 1.394922 2.416110 0.000000 4.609920 5.293424 5.271200 5.924088 4.851251 2.780914 5.842681 6.607716 6.781256 6.285485 6.723948 7.133079 2.415945 2.416105 1.394858 1.394996 0.000000 3.250951 2.170115 2.900368 1.093744 3.758564 4.371260 3.063884 2.862492 2.130821 4.109910 3.045477 3.663262 4.474506 5.568663 5.740291 6.628779 6.701526 0.000000 3.240725 2.168861 3.128943 1.094352 3.459945 3.552974 3.072611 3.730917 2.146968 4.222957 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0.89711 0.17276 0.01069 0.21618 1.17436 0.81403 0.75586 0.50982 0.92474 0.85737 0.85860 0.12991 0.08089 0.21247 1.17442 0.81413 0.75553 0.49521 0.82350 0.87943 0.89691 0.22023 0.03223 0.17779 1.17441 0.81414 0.75452 0.49339 0.88164 0.86444 0.85666 0.05289 0.17838 0.20459 1.17441 0.81412 0.76148 0.46016 0.81630 0.94166 0.87279 0.16591 0.18213 0.05878 1.17441 0.81413 0.76168 0.45920 0.92539 0.86520 0.83893 0.14657 0.14377 0.11765 1.17435 0.81398 0.75554 0.51227 0.93010 0.87045 0.83639 0.05799 0.17145 0.10325 1.17434 0.81402 0.75408 0.51236 0.90772 0.86915 0.85971 -0.02399 0.23560 0.22440 1.17438 0.81407 0.75538 0.51787 0.91350 0.86031 0.84981 -0.00743 0.17728 0.20594 1.17439 0.81411 0.75642 0.50519 0.92235 0.86032 0.84088 0.10181 0.14446 0.11306 1.17438 0.81413 0.75583 0.52033 0.93035 0.85165 0.84338 0.13577 0.08317 0.13025 0.50524 0.22578 0.50743 0.24346 0.50686 0.23098 0.50620 0.24117 0.52115 0.20950 0.52178 0.20779 0.51928 0.23627 0.51928 0.23731 0.52152 0.22926 0.52184 0.23008 0.52033 0.21288 0.52039 0.22154 0.52115 0.24479 0.52068 0.24425 0.52062 0.24611 0.3123 -0.0571 -2.0128 2.0377 -98.7706 -101.2375 -107.9374 -2.1902 0.0415 -0.8812 3.8779 1.4110 -5.2889 -2.1902 0.0415 -0.8812 29.0908 16.3676 -30.4811 -5.5857 -15.0704 -15.9815 3.1781 5.5712 -11.5508 -6.3983 -2728.2553 -2356.7612 -612.0575 18.0684 -28.8603 -24.5553 66.6197 8.6821 1.2852 -845.8503 -576.0061 -482.8898 -67.7680 9.4472 -3.7157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1449609999999 AuxInfo=1/0/N:17,15,16,11,9,12,10,13,14,7,4,8,5,6,2,3,1/E:(2,3)(4,6)(5,7)(8,9)(10,12)(11,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:32PC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s5;s7s9;s8s10;s6;s6;s13;s14;s15s16;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.869605 0.000000 1.872183 2.917944 0.000000 3.058048 1.522383 3.390118 0.000000 3.064688 3.717850 1.523566 3.607615 0.000000 1.899954 2.913814 2.898493 3.679687 3.344043 0.000000 2.870691 1.379806 4.166947 2.351533 5.081427 3.912563 0.000000 2.870596 3.899742 1.380101 4.392927 2.352064 4.157574 4.969716 0.000000 4.233294 2.393256 4.806182 1.516526 5.102824 4.892121 2.322275 5.681719 0.000000 4.237298 4.923269 2.393659 4.750455 1.516306 4.763475 6.220454 2.321795 6.156806 0.000000 4.143284 2.337872 5.138698 2.356301 5.779515 4.984036 1.475609 5.940742 1.375426 6.869463 0.000000 4.144599 4.990889 2.338212 5.111154 2.356694 5.113101 6.151683 1.474966 6.433610 1.375588 6.934271 0.000000 2.910784 3.145197 4.074427 3.680297 4.324388 1.417385 3.872168 5.399304 4.604317 5.825746 4.686309 6.315651 0.000000 2.869930 4.234300 3.305100 4.913931 3.511016 1.420473 5.285497 4.385083 6.225849 4.736907 6.386775 5.137657 2.443523 0.000000 4.227369 4.537030 5.210797 4.894210 5.213418 2.458896 5.211433 6.537108 5.750092 6.684289 5.901986 7.321247 1.414642 2.821583 0.000000 4.198865 5.348762 4.632396 5.876351 4.558812 2.461033 6.331896 5.726350 7.113276 5.757338 7.324303 6.330864 2.824064 1.412836 2.443065 0.000000 4.745000 5.477499 5.444518 5.872963 5.316298 2.848262 6.306983 6.680515 6.914494 6.658203 7.122987 7.332460 2.453469 2.451983 1.413563 1.415266 0.000000 3.351535 2.184671 3.083741 1.109663 3.149594 4.201169 3.106940 3.863745 2.179718 4.021910 3.112410 4.362780 4.475984 5.262053 5.673995 6.310136 6.491063 0.000000 3.352617 2.192742 3.607397 1.109512 3.460724 3.375451 3.130871 4.791860 2.191740 4.745628 3.134292 5.369633 3.165335 4.516035 4.181731 5.276259 5.140681 1.777471 0.000000 3.358142 4.229214 2.191910 4.194272 1.108475 3.022061 5.600700 3.122787 5.704229 2.189028 6.359305 3.129552 3.983475 2.829152 4.621488 3.670908 4.493783 3.954297 3.799942 0.000000 3.364294 3.437616 2.193321 2.900628 1.108709 3.565542 4.776027 3.125628 4.342466 2.186189 5.215116 3.126632 4.224043 4.019599 5.119588 4.949321 5.437895 2.399052 2.636684 1.764861 0.000000 3.115614 2.201837 4.646430 3.413772 5.759306 4.222937 1.093689 5.325560 3.365150 6.866473 2.283097 6.641943 4.240936 5.526162 5.543193 6.578670 6.592022 4.113211 4.143442 6.228377 5.614022 0.000000 3.112355 4.187720 2.201717 4.924892 3.414302 4.652611 5.026214 1.093691 6.061106 3.364709 6.096922 2.282457 5.903540 4.925918 7.102044 6.311645 7.281708 4.470409 5.478434 4.130130 4.138162 5.182202 0.000000 5.251288 3.449566 5.634168 2.312075 5.720883 5.795623 3.385941 6.475759 1.092904 6.680777 2.212643 7.060657 5.414947 7.086123 6.434718 7.890695 7.610190 2.709312 2.723385 6.328380 4.827214 4.392857 6.918442 0.000000 5.256313 5.836698 3.450255 5.465660 2.312183 5.584966 7.148000 3.385316 6.833658 1.092973 7.678226 2.212365 6.556198 5.450832 7.281068 6.301055 7.170191 4.686661 5.338797 2.715499 2.718804 7.857241 4.392153 7.228780 0.000000 5.114159 3.377833 6.185642 3.419909 6.866704 5.948932 2.281140 6.921082 2.206961 7.926121 1.093185 7.937914 5.550571 7.363219 6.696695 8.260579 7.976621 4.121744 4.147849 7.451028 6.293680 2.719191 6.987127 2.681725 8.731873 0.000000 5.114455 5.950341 3.378102 6.068150 3.420275 6.162969 7.033862 2.280483 7.314781 2.207224 7.792765 1.093191 7.392294 6.122890 8.395484 7.300338 8.359752 5.247420 6.389541 4.140475 4.139208 7.475039 2.718366 7.901469 2.681317 8.754491 0.000000 3.040752 2.638778 4.368722 3.124288 4.720745 2.179613 3.093323 5.668003 3.760971 6.218570 3.740735 6.650699 1.096618 3.439060 2.178584 3.920632 3.444502 4.091810 2.732081 4.602067 4.433862 3.530472 6.106764 4.572393 6.978715 4.538757 7.720547 0.000000 2.971943 4.613122 2.999980 5.353164 3.312305 2.184474 5.710704 3.805746 6.739940 4.270413 6.893572 4.499839 3.440173 1.097440 3.918911 2.175334 3.442973 5.513488 5.094866 2.684956 4.085755 5.899584 4.296835 7.623845 5.012374 7.891485 5.394856 4.349251 0.000000 5.085675 5.084814 6.142236 5.303814 6.102876 3.447823 5.574310 7.491856 5.923158 7.590884 6.060664 8.273543 2.176082 3.917793 1.096239 3.438762 2.179903 6.180692 4.541771 5.554802 5.866037 5.916264 8.053132 6.497764 8.147703 6.738023 9.358574 2.501438 5.015103 0.000000 5.043305 6.335559 5.253408 6.853165 5.086256 3.450447 7.354670 6.199638 8.142554 6.091666 8.379485 6.663042 3.920215 2.175136 3.438742 1.096185 2.181885 7.195865 6.250001 4.103185 5.601088 7.572039 6.781071 8.908168 6.535444 9.329211 7.549780 5.016772 2.497580 4.348365 0.000000 5.840466 6.526695 6.490874 6.845672 6.256551 3.944072 7.315299 7.711442 7.829866 7.547505 8.063274 8.288730 3.447251 3.445570 2.182162 2.183187 1.095812 7.474059 6.043112 5.362897 6.353185 7.592013 8.331621 8.460461 7.968277 8.877359 9.298941 4.349933 4.347702 2.515372 2.517022 0.000000 0.4446975 0.4063890 0.2496250 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8547 LenP2D= 27657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -958.564390048109 -958.670848767882 -0.106458719773 -958.894000602037 -0.223151834155 -958.891928476204 0.002072125833 -958.899037517411 -0.007109041207 -958.901555350121 -0.002517832710 -958.901586726415 -0.000031376294 -958.901601648219 -0.000014921804 -958.901724335673 -0.000122687454 -958.901724730572 -0.000000394900 -958.901724665489 0.000000065084 -958.901724881840 -0.000000216352 -958.901724890852 -0.000000009012 -958.901724891640 -0.000000000788 -958.901724891846 -0.000000000206 -958.901724891832 0.000000000015 -958.901724891833 -0.000000000001 -958.901724892 17 9.560143917363e+02 -4.710569292185e+03 1.563295532373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22877485e-01 -2.24722120e-02 -7.91891961e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006069387 -0.013774262 0.029028003 0.000924037 -0.028535727 -0.007819999 0.032819501 0.022812799 0.003201370 -0.006192733 0.012786349 -0.000206028 -0.009048339 -0.009052167 -0.001221149 -0.015023081 0.003236737 -0.000385921 0.002686190 0.024312443 0.017991646 -0.026983279 -0.004167109 0.013777968 -0.012116105 -0.010504630 -0.026401899 0.020331769 -0.010458576 -0.020878334 -0.000169222 0.029118665 0.010606958 -0.027830415 -0.010146044 0.005389128 0.008777709 0.011109984 -0.013746030 0.008368708 -0.009396502 0.006744937 0.005295306 0.005867714 -0.006373261 0.008417043 -0.007426634 0.002953439 0.013043401 0.001754721 -0.006697129 -0.002191818 -0.009624234 -0.001721458 0.003520934 -0.007624069 -0.005730665 0.010357560 0.000871648 -0.000385968 0.007478328 0.005323842 -0.004543829 0.004805694 0.001608563 0.009010805 -0.005776016 0.004274928 0.007692631 -0.006274528 -0.000143715 -0.007818997 0.004308663 -0.006283051 -0.006413094 -0.002947429 0.010458646 0.001078538 -0.008810201 -0.006698287 -0.000404537 -0.010623272 0.002187141 0.003312718 -0.003356073 -0.003105692 0.005467147 0.000863991 0.004763965 -0.004822136 0.004999117 -0.004145615 0.002060895 0.006413946 0.000598167 -0.002745749 0.032819501 0.011291932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.924471279542 -958.924500022105 -0.000028742562 -958.924499850283 0.000000171822 -958.924500146198 -0.000000295915 -958.924500176815 -0.000000030616 -958.924500178291 -0.000000001477 -958.924500178403 -0.000000000112 -958.924500178444 -0.000000000040 -958.924500178430 0.000000000014 -958.924500178 9 9.545623958157e+02 -4.640816608839e+03 1.529259163307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S 0.74242 1.22698 0.95893 1.02135 0.98958 0.85249 1.82572 1.82583 1.83790 0.16711 0.16694 0.16374 0.50866 0.51190 0.65776 0.14520 0.10673 0.65321 1.17448 0.81401 0.74248 0.57861 0.81350 0.88146 0.85762 0.19886 0.05876 0.04810 1.17448 0.81408 0.74158 0.57851 0.82359 0.87442 0.85483 0.18246 0.05973 0.06980 1.17426 0.81417 0.72849 0.67538 0.90385 0.90112 0.88533 0.16904 0.13638 0.11314 1.17425 0.81414 0.72690 0.69017 0.92227 0.87818 0.89121 0.19905 0.08118 0.12960 1.17446 0.81398 0.74153 0.58220 0.88701 0.89581 0.78751 0.06181 -0.00298 0.18723 1.17449 0.81407 0.76011 0.54139 0.77983 0.87852 0.92563 0.17251 0.04280 0.20976 1.17449 0.81407 0.75975 0.54169 0.81155 0.85405 0.91770 0.17633 0.02385 0.21775 1.17448 0.81418 0.75690 0.51389 0.79214 0.85004 0.92550 0.21089 0.06880 0.14665 1.17448 0.81420 0.75702 0.51033 0.79908 0.85864 0.91021 0.15897 0.12442 0.14088 1.17448 0.81420 0.76157 0.48434 0.79830 0.90527 0.88612 0.21695 0.17947 0.01155 1.17448 0.81420 0.76159 0.48382 0.82694 0.88036 0.88253 0.21504 0.15951 0.03588 1.17440 0.81406 0.75301 0.55174 0.90946 0.90818 0.79092 0.02929 0.17149 0.17802 1.17440 0.81408 0.75307 0.53653 0.89525 0.90802 0.80560 -0.00978 0.19497 0.23033 1.17443 0.81413 0.75578 0.52300 0.89759 0.90733 0.79575 0.01295 0.12260 0.22728 1.17443 0.81415 0.75620 0.51825 0.90452 0.90391 0.79204 0.07665 0.10515 0.18029 1.17442 0.81418 0.75512 0.53248 0.91855 0.88712 0.79706 0.15077 0.00749 0.20400 0.49980 0.25073 0.50111 0.24941 0.50029 0.23246 0.50344 0.24805 0.51417 0.22414 0.51436 0.22547 0.51276 0.24971 0.51281 0.24963 0.51401 0.24493 0.51409 0.24556 0.51418 0.23142 0.51555 0.23489 0.51608 0.25736 0.51604 0.25607 0.51592 0.25578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.637536 -0.167886 -0.173487 -0.501172 -0.506962 -0.128550 -0.299111 -0.291218 -0.253467 -0.248236 -0.232258 -0.234335 -0.280568 -0.302465 -0.230833 -0.225581 -0.241179 0.249462 0.249476 0.267253 0.248502 0.261689 0.260169 0.237536 0.237559 0.241058 0.240355 0.254398 0.249561 0.226564 0.227886 0.228305 0.00000 -5.40529746e-02 -1.16068346e-01 -8.12533023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1374 -0.2950 -2.0653 2.0907 -102.9268 -98.3244 -106.0918 -1.3512 -1.6264 -1.1131 -0.4791 4.1233 -3.6442 -1.3512 -1.6264 -1.1131 49.7810 5.4324 -28.7049 -15.0973 -4.8967 -19.3580 -14.0245 -0.3624 -7.0876 -2.2359 -2908.0929 -2595.1482 -640.2304 -19.7656 -50.0154 0.1079 126.9907 23.2316 89.7718 -857.5245 -604.0808 -518.9350 -31.9905 -16.9056 -0.8895 0 -958.9245002 5.095E-9 1.688E-5 -0.3562,3.0655429,-2.7093429,-1.0045831,-1.2092025,-0.8275744 C01 [X(C16H15P1)] -0.054053 -0.1160683 -0.812533 @ 0.000008225 0.000017854 -0.000019151 0.000009112 0.000007177 0.000044922 -0.000003800 -0.000025250 -0.000005766 -0.000003031 -0.000076533 -0.000034059 0.000027600 0.000050646 -0.000043304 -0.000032267 0.000004696 0.000013208 0.000012986 -0.000010597 -0.000008526 0.000004249 0.000005368 0.000006352 0.000001034 0.000017027 -0.000010142 0.000019330 -0.000025042 -0.000015361 -0.000026926 -0.000004570 0.000008378 -0.000016401 -0.000004238 -0.000010025 -0.000034785 -0.000019245 0.000029001 0.000023943 -0.000004022 -0.000007548 0.000015659 0.000013775 0.000005639 -0.000010057 -0.000009595 0.000014781 0.000005637 0.000017761 -0.000000191 0.000005853 0.000011867 0.000016223 -0.000001674 0.000024002 -0.000002171 -0.000006705 -0.000010128 0.000010073 -0.000001616 -0.000001258 0.000001723 -0.000006500 0.000000530 0.000004406 -0.000000582 -0.000008460 -0.000003951 0.000007617 0.000010089 -0.000001554 0.000003166 -0.000003086 -0.000010615 -0.000012459 -0.000002394 0.000005059 0.000002063 -0.000008276 -0.000013157 0.000006732 0.000011204 -0.000001424 0.000000398 0.000001655 0.000002809 -0.000004529 0.000006008 0.000009936 0.000004434 0.000007040 0.000004544 0.000003296 0.000005996 0.000009890 223.1449609999999 AuxInfo=1/0/N:17,15,16,11,9,12,10,13,14,7,4,8,5,6,2,3,1/E:(2,3)(4,6)(5,7)(8,9)(10,12)(11,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:32PC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s5;s7s9;s8s10;s6;s6;s13;s14;s15s16;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000114434 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H15P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 223.1449609999999 0 1 AuxInfo=1/0/N:17,15,16,11,9,12,10,13,14,7,4,8,5,6,2,3,1/E:(2,3)(4,6)(5,7)(8,9)(10,12)(11,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:32PC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s5;s7s9;s8s10;s6;s6;s13;s14;s15s16;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13096.inp" -scrdir="/scratch/" chk=000114434-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114434 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 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000049 0.024843 0.008491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.839488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.0705646603 208 480 208 63 63 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1449609999999 AuxInfo=1/0/N:17,15,16,11,9,12,10,13,14,7,4,8,5,6,2,3,1/E:(2,3)(4,6)(5,7)(8,9)(10,12)(11,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:32PC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s5;s7s9;s8s10;s6;s6;s13;s14;s15s16;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.869605 0.000000 1.872183 2.917944 0.000000 3.058048 1.522383 3.390119 0.000000 3.064688 3.717851 1.523566 3.607616 0.000000 1.899954 2.913813 2.898492 3.679687 3.344043 0.000000 2.870691 1.379806 4.166947 2.351533 5.081428 3.912563 0.000000 2.870596 3.899741 1.380101 4.392927 2.352064 4.157573 4.969716 0.000000 4.233294 2.393256 4.806182 1.516526 5.102825 4.892120 2.322275 5.681719 0.000000 4.237298 4.923270 2.393659 4.750456 1.516307 4.763475 6.220455 2.321795 6.156806 0.000000 4.143283 2.337872 5.138698 2.356300 5.779515 4.984036 1.475609 5.940741 1.375425 6.869464 0.000000 4.144598 4.990889 2.338212 5.111154 2.356694 5.113101 6.151683 1.474965 6.433610 1.375589 6.934270 0.000000 2.910784 3.145197 4.074427 3.680298 4.324388 1.417385 3.872169 5.399303 4.604317 5.825746 4.686309 6.315651 0.000000 2.869930 4.234300 3.305099 4.913932 3.511015 1.420473 5.285497 4.385082 6.225848 4.736907 6.386774 5.137657 2.443523 0.000000 4.227369 4.537030 5.210797 4.894211 5.213418 2.458895 5.211433 6.537107 5.750092 6.684289 5.901986 7.321247 1.414642 2.821583 0.000000 4.198865 5.348762 4.632396 5.876352 4.558812 2.461034 6.331897 5.726350 7.113277 5.757338 7.324303 6.330864 2.824064 1.412837 2.443065 0.000000 4.745000 5.477500 5.444517 5.872964 5.316298 2.848262 6.306984 6.680514 6.914494 6.658203 7.122986 7.332460 2.453468 2.451983 1.413563 1.415266 0.000000 3.351535 2.184671 3.083740 1.109663 3.149594 4.201168 3.106940 3.863744 2.179719 4.021910 3.112410 4.362779 4.475984 5.262052 5.673995 6.310136 6.491063 0.000000 3.352617 2.192742 3.607397 1.109512 3.460724 3.375451 3.130871 4.791859 2.191740 4.745628 3.134291 5.369633 3.165335 4.516035 4.181731 5.276260 5.140682 1.777471 0.000000 3.358142 4.229215 2.191910 4.194273 1.108475 3.022061 5.600701 3.122787 5.704229 2.189029 6.359305 3.129552 3.983475 2.829152 4.621488 3.670908 4.493784 3.954297 3.799942 0.000000 3.364294 3.437617 2.193320 2.900629 1.108709 3.565542 4.776028 3.125627 4.342467 2.186189 5.215116 3.126632 4.224043 4.019598 5.119588 4.949322 5.437896 2.399052 2.636684 1.764862 0.000000 3.115614 2.201836 4.646429 3.413772 5.759306 4.222936 1.093689 5.325559 3.365150 6.866473 2.283096 6.641942 4.240936 5.526162 5.543192 6.578670 6.592021 4.113211 4.143442 6.228377 5.614021 0.000000 3.112355 4.187720 2.201717 4.924892 3.414303 4.652611 5.026214 1.093691 6.061106 3.364709 6.096921 2.282456 5.903540 4.925918 7.102044 6.311645 7.281708 4.470408 5.478433 4.130130 4.138162 5.182201 0.000000 5.251288 3.449567 5.634168 2.312075 5.720883 5.795623 3.385941 6.475759 1.092904 6.680778 2.212644 7.060657 5.414948 7.086123 6.434718 7.890695 7.610191 2.709312 2.723385 6.328380 4.827214 4.392857 6.918442 0.000000 5.256313 5.836698 3.450255 5.465661 2.312183 5.584966 7.148000 3.385316 6.833658 1.092972 7.678226 2.212366 6.556197 5.450831 7.281068 6.301055 7.170191 4.686661 5.338797 2.715499 2.718804 7.857241 4.392153 7.228780 0.000000 5.114160 3.377833 6.185642 3.419909 6.866705 5.948932 2.281140 6.921082 2.206961 7.926122 1.093186 7.937914 5.550572 7.363219 6.696696 8.260581 7.976621 4.121745 4.147849 7.451029 6.293681 2.719192 6.987128 2.681726 8.731873 0.000000 5.114455 5.950341 3.378102 6.068151 3.420276 6.162969 7.033862 2.280484 7.314781 2.207224 7.792765 1.093192 7.392294 6.122889 8.395484 7.300338 8.359752 5.247420 6.389541 4.140475 4.139208 7.475039 2.718366 7.901469 2.681318 8.754492 0.000000 3.040751 2.638778 4.368721 3.124288 4.720744 2.179613 3.093322 5.668002 3.760970 6.218570 3.740735 6.650698 1.096618 3.439059 2.178584 3.920633 3.444502 4.091810 2.732080 4.602067 4.433862 3.530472 6.106763 4.572393 6.978714 4.538758 7.720546 0.000000 2.971942 4.613122 2.999979 5.353165 3.312305 2.184474 5.710704 3.805745 6.739940 4.270413 6.893571 4.499838 3.440173 1.097440 3.918911 2.175334 3.442973 5.513487 5.094866 2.684956 4.085755 5.899584 4.296835 7.623846 5.012375 7.891485 5.394856 4.349250 0.000000 5.085675 5.084814 6.142235 5.303814 6.102876 3.447823 5.574310 7.491855 5.923157 7.590884 6.060664 8.273543 2.176082 3.917793 1.096239 3.438763 2.179904 6.180692 4.541771 5.554803 5.866038 5.916264 8.053132 6.497764 8.147703 6.738023 9.358574 2.501439 5.015104 0.000000 5.043305 6.335559 5.253408 6.853166 5.086256 3.450447 7.354670 6.199637 8.142554 6.091666 8.379484 6.663043 3.920215 2.175137 3.438741 1.096184 2.181884 7.195864 6.250001 4.103185 5.601088 7.572038 6.781071 8.908168 6.535444 9.329212 7.549780 5.016772 2.497581 4.348365 0.000000 5.840466 6.526695 6.490873 6.845673 6.256551 3.944073 7.315299 7.711442 7.829866 7.547505 8.063274 8.288730 3.447251 3.445570 2.182162 2.183187 1.095812 7.474059 6.043113 5.362897 6.353186 7.592013 8.331622 8.460461 7.968277 8.877360 9.298941 4.349933 4.347702 2.515372 2.517021 0.000000 C16H15P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1449609999999 AuxInfo=1/0/N:17,15,16,11,9,12,10,13,14,7,4,8,5,6,2,3,1/E:(2,3)(4,6)(5,7)(8,9)(10,12)(11,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:32PC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s2;s3;s4;s5;s7s9;s8s10;s6;s6;s13;s14;s15s16;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446975 0.4063891 0.2496250 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= 9316 NPrTT= 46761 LenC2= 8547 LenP2D= 27657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -958.625853175826 -958.715171725358 -0.089318549532 -958.918005464728 -0.202833739370 -958.916169724646 0.001835740082 -958.921184345373 -0.005014620727 -958.924428264267 -0.003243918894 -958.924441539272 -0.000013275005 -958.924456036277 -0.000014497005 -958.924511345845 -0.000055309567 -958.924511603728 -0.000000257883 -958.924511586061 0.000000017667 -958.924511800209 -0.000000214148 -958.924511812509 -0.000000012300 -958.924511812984 -0.000000000476 -958.924511813168 -0.000000000184 -958.924511813194 -0.000000000026 -958.924511813213 -0.000000000019 -958.924511813 17 9.545622778114e+02 -4.640816318595e+03 1.529258964310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 2818572288 MDV= 2582182911 LenX= 2582182911 LenY= 2582139206 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811754. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 4.40D+02 9.16D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 7.91D+01 1.84D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 6.64D-01 7.17D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 3.80D-04 1.80D-03. 70 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 5.83D-08 2.07D-05. 9 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 6.98D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.62D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.847 1.447 222.752 14.569 -2.334 144.771 354.170 4.756 415.493 49.040 -8.115 306.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1688.900S 2017-08-22T09:10:02.000+02:00 -76.34287 -9.91325 -9.90874 -9.90771 -9.90697 -9.90679 -9.90660 -9.90595 -9.90547 -9.90531 -9.90522 -9.90488 -9.90439 -9.90434 -9.90428 -9.90354 -9.90327 -6.32036 -4.53763 -4.53747 -4.53068 -0.78521 -0.78020 -0.77219 -0.68604 -0.67272 -0.65168 -0.64192 -0.63882 -0.63358 -0.57254 -0.54292 -0.52441 -0.49478 -0.49249 -0.47333 -0.47230 -0.45994 -0.44972 -0.41524 -0.39914 -0.39796 -0.39055 -0.38880 -0.37026 -0.35222 -0.34621 -0.33974 -0.33908 -0.32740 -0.32692 -0.32138 -0.31861 -0.30641 -0.29592 -0.29097 -0.26965 -0.26755 -0.23850 -0.22511 -0.20205 -0.19873 -0.18146 -0.06690 -0.05828 -0.03941 -0.03758 0.02142 0.02631 0.04632 0.05453 0.07867 0.08355 0.09942 0.11078 0.11557 0.12099 0.13213 0.13293 0.13477 0.13975 0.14291 0.14418 0.14688 0.15965 0.16499 0.16558 0.17251 0.17790 0.18110 0.19304 0.20211 0.21932 0.22656 0.23799 0.24463 0.25465 0.25912 0.26710 0.28471 0.29269 0.29707 0.29826 0.30392 0.31169 0.31706 0.32169 0.32721 0.33005 0.34203 0.34243 0.34808 0.35242 0.36047 0.36764 0.36861 0.37518 0.38017 0.38959 0.39540 0.39712 0.40293 0.40791 0.41415 0.41571 0.42581 0.42820 0.43508 0.44525 0.44735 0.45590 0.46084 0.46716 0.48423 0.50496 0.51150 0.52124 0.52736 0.52786 0.56511 0.57347 0.58343 0.59916 0.60666 0.61798 0.62588 0.64675 0.65857 0.66555 0.68204 0.68657 0.68893 0.71629 0.72918 0.75333 0.77849 0.80672 0.83812 0.86485 0.88227 0.89683 0.91252 0.91373 0.92718 0.94325 0.98164 0.99301 1.01288 1.02809 1.03542 1.04870 1.08931 1.12119 1.12734 1.13667 1.14710 1.16416 1.18645 1.19876 1.21359 1.26837 1.29625 1.31590 1.34577 1.39317 1.40419 1.50163 4.73130 4.81944 4.87455 6.63584 22.31063 22.35783 22.36870 22.48929 22.49691 22.55314 22.55985 22.59135 22.60256 22.65173 22.67539 22.68161 22.69863 22.72773 22.73907 22.78005 167.06941 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.637327 -0.167820 -0.173427 -0.501260 -0.507093 -0.128407 -0.299116 -0.291238 -0.253467 -0.248147 -0.232207 -0.234323 -0.280607 -0.302476 -0.230874 -0.225605 -0.241160 0.249498 0.249481 0.267293 0.248545 0.261682 0.260191 0.237535 0.237538 0.241026 0.240347 0.254403 0.249591 0.226591 0.227888 0.228290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P C C C C C C C C C C C C C C C C 0.637327 -0.167820 -0.173427 -0.002281 0.008746 -0.128407 -0.037433 -0.031047 -0.015932 -0.010609 0.008819 0.006024 -0.026204 -0.052885 -0.004283 0.002283 -0.012871 0.00000 -4.31737975e-02 4.40162430e-02 8.20314433e-01 2.06847221e+02 1.44745380e+00 2.22752104e+02 1.45689284e+01 -2.33436483e+00 1.44770843e+02 -10.6255 -0.0020 -0.0008 0.0008 7.4502 11.5282 26.9364 39.1787 52.0768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8294 39.1532 52.0682 62.0275 73.3328 88.2223 183.2914 189.2944 209.5467 248.4555 268.2762 281.8866 365.5105 376.2156 398.1910 402.5225 447.6635 468.1358 503.6465 523.6049 528.4059 613.6740 666.9572 690.7863 694.5005 704.9992 751.9257 805.6333 806.3658 835.1200 836.1580 858.3569 873.6186 877.9343 902.4074 907.0360 923.4502 942.8138 943.1951 955.7044 961.6867 979.7198 985.5045 994.9883 1004.3282 1009.1035 1018.2588 1066.9372 1068.1956 1075.2951 1077.0657 1081.1787 1087.3634 1095.1106 1096.0387 1171.0312 1189.7329 1212.6490 1218.5333 1256.7557 1258.0495 1306.3003 1340.4629 1341.6778 1370.0413 1388.3336 1393.1130 1422.5847 1463.3144 1494.1238 1499.8407 1572.4525 1576.0724 1580.6881 1593.2113 2977.3698 2988.6379 3023.1711 3029.3583 3112.7631 3119.3366 3131.8610 3141.9620 3159.3162 3159.3632 3160.5477 3172.0152 3172.1261 3196.7561 3196.9377 3.6079 3.7274 3.7657 4.8529 4.4490 4.0436 4.3933 4.0785 4.1665 3.6461 4.2793 3.9439 1.9265 2.1832 2.8113 4.8754 5.6479 9.2105 3.9334 2.4960 2.5572 6.4545 6.6313 1.2197 1.2115 2.0488 1.6139 5.8473 5.8186 4.7760 4.7566 1.2456 2.1475 2.1796 1.3225 1.3435 1.3601 1.3655 1.3588 1.8393 1.8790 1.3813 6.2320 1.3030 1.6916 1.7154 3.3839 3.2063 3.5629 2.3664 1.7578 1.1763 1.1256 1.1758 1.1725 1.0527 1.1221 1.4654 1.4254 2.2785 2.2910 1.3632 1.9813 2.0008 6.4676 1.1273 1.1404 2.1762 2.0340 6.0391 6.3858 5.4440 5.4769 5.8985 5.8898 1.0609 1.0614 1.0968 1.0955 1.0867 1.0861 1.0910 1.0958 1.0885 1.0884 1.1013 1.0950 1.0950 1.1084 1.1084 0.0015 0.0034 0.0060 0.0110 0.0141 0.0185 0.0870 0.0861 0.1078 0.1326 0.1815 0.1846 0.1516 0.1821 0.2626 0.4654 0.6669 1.1893 0.5879 0.4032 0.4207 1.4322 1.7380 0.3429 0.3443 0.6000 0.5376 2.2360 2.2291 1.9625 1.9594 0.5407 0.9657 0.9898 0.6345 0.6512 0.6833 0.7151 0.7122 0.9898 1.0239 0.7811 3.5661 0.7601 1.0053 1.0292 2.0672 2.1504 2.3953 1.6121 1.2015 0.8101 0.7841 0.8308 0.8299 0.8506 0.9358 1.2696 1.2470 2.1203 2.1363 1.3706 2.0976 2.1220 7.1526 1.2802 1.3041 2.5949 2.5661 7.9432 8.4636 7.9309 8.0157 8.6833 8.8085 5.5410 5.5856 5.9060 5.9232 6.2035 6.2264 6.3050 6.3736 6.4011 6.4011 6.4819 6.4911 6.4917 6.6736 6.6742 0.0567 0.0403 0.0796 0.4442 0.1510 0.0754 2.1104 0.6804 0.4195 1.1371 0.5122 0.5205 12.6432 10.1966 1.1225 2.8538 44.3328 26.6735 18.1361 1.3118 4.3487 0.3914 0.0594 45.3509 58.6443 40.1731 53.1252 4.1989 8.4933 0.9881 0.8677 0.1706 3.5755 3.2447 27.8291 20.4642 4.2573 0.1129 0.1238 1.7680 23.9824 0.3515 1.4452 0.4748 44.4240 23.5680 9.7233 23.6639 20.0346 0.6226 0.2875 1.5772 0.7502 0.0248 0.2143 0.0722 2.1291 2.9396 9.3393 8.2495 3.5496 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