Gaussian 09 GINC-KIMIK2068 CBGUSER 000298018 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.11046099999987 0 1 AuxInfo=1/0/N:17,18,16,15,14,13,12,11,10,8,6,7,9,4,5,2,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,18.4/rA:31P4OOO1O1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s1s4s7;s7;s6;s8;s8;s10s12;s11;s13s15;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17682.inp" -scrdir="/scratch/" chk=000298018.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298018 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 2 3 4 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 2 3 5 9 17 18 9 7 8 11 9 10 12 13 14 19 15 20 14 21 16 22 23 16 24 25 26 27 28 29 30 31 1.6617 1.6452 1.4816 1.9164 1.4484 1.4496 1.2088 1.4414 1.4215 1.4321 1.4736 1.3834 1.4296 1.4321 1.4205 1.1009 1.3719 1.0942 1.3726 1.0907 1.3713 1.0893 1.0901 1.4253 1.0897 1.0887 1.0971 1.1 1.0993 1.0963 1.0999 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 7 7 8 6 6 9 6 6 12 1 1 4 7 7 14 6 6 15 8 8 14 8 8 16 10 10 12 11 11 16 13 13 15 2 2 2 26 26 27 3 3 3 29 29 30 1 1 1 1 1 1 2 3 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 17 17 17 18 18 18 18 18 18 3 5 9 5 9 9 17 18 8 11 11 9 10 10 12 13 13 4 7 7 14 19 19 15 20 20 14 21 21 16 22 22 12 23 23 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 104.8292 117.3475 97.6235 111.4709 108.6828 115.5712 114.3473 116.6807 118.7145 122.8987 118.3857 120.0024 119.9155 120.0806 119.7294 119.6008 120.6688 113.4708 119.0677 127.455 120.8252 121.8893 117.2855 120.8447 118.8298 120.3178 120.4393 118.7473 120.8132 120.5439 118.5662 120.8899 120.3608 118.5677 121.071 120.5991 120.6728 118.7278 120.0231 121.0902 118.8865 109.7703 102.4573 112.2837 110.3906 111.4424 110.1546 111.8414 102.0725 110.1693 110.4004 111.7752 110.1781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 9 2 5 9 2 2 3 3 5 5 1 1 1 1 1 1 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 19 19 6 6 20 20 8 8 21 21 8 8 22 22 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 3 3 3 9 9 9 9 9 9 17 17 17 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 18 18 18 4 7 4 7 4 7 26 27 28 29 30 31 9 10 9 10 12 13 12 13 15 20 15 20 1 4 1 4 14 19 14 19 14 21 14 21 16 22 16 22 12 23 12 23 16 24 16 24 10 23 10 23 15 25 15 25 13 25 13 25 92.2035 -32.0746 -156.0959 46.5651 174.5015 -56.9908 -87.6615 91.4829 20.8711 -159.9845 147.0386 -33.817 -77.7179 164.987 46.8312 -53.3568 -171.3751 71.6021 179.1846 -1.2719 -0.4353 179.1082 1.3044 -179.0622 -179.0584 0.5749 179.1499 -1.8555 -0.4712 178.5234 -145.8281 33.1832 34.6291 -146.3596 0.3334 -179.6161 179.8766 -0.0729 -0.4038 179.4516 179.9669 -0.1777 -0.2597 179.7534 179.3701 -0.6168 0.598 -179.6603 -179.4503 0.2914 0.0422 179.8572 -178.9375 0.8775 -0.5599 179.705 179.5877 -0.1475 -0.1767 179.9746 179.8098 -0.0388 0.2891 -179.859 -179.5295 0.3225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8578 LenP2D= 27614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.90D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00173 0.00567 0.00782 0.01428 0.01670 0.01700 0.01711 0.01729 0.01882 0.01938 0.01969 0.01998 0.02070 0.02095 0.02104 0.02148 0.02179 0.02269 0.02379 0.02564 0.03320 0.07775 0.10062 0.10184 0.10633 0.10685 0.11507 0.13899 0.15319 0.15725 0.15901 0.15996 0.15999 0.16001 0.16001 0.16008 0.16017 0.16040 0.16095 0.16282 0.16589 0.17262 0.18960 0.21047 0.21997 0.22117 0.22643 0.23603 0.24353 0.24535 0.24901 0.25213 0.26806 0.27593 0.33528 0.33595 0.33663 0.33702 0.33792 0.34000 0.34086 0.34297 0.34729 0.34775 0.34806 0.34862 0.34926 0.35028 0.36146 0.37376 0.37794 0.38760 0.39145 0.39751 0.39946 0.41306 0.41938 0.43643 0.45960 0.47722 0.48957 0.49764 0.52743 0.65304 0.73135 0.95725 RFO step: Lambda=-6.26389033D-08. 1 2 3 0.00142835 0.00000275 0.00000000 0.00000192 0.00000004 0.00000004 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 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 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 3.31266 3.27731 3.02067 3.74900 2.80191 2.80201 2.37268 2.76131 2.74415 2.70889 2.78269 2.67366 2.70800 2.70893 2.68394 2.07372 2.64664 2.06141 2.63866 2.07268 2.63691 2.07192 2.06765 2.69685 2.07034 2.06931 2.08776 2.07974 2.08860 2.08735 2.08166 2.08258 1.84290 1.99198 1.68421 1.92061 1.82361 2.16523 2.05407 2.13431 2.05652 2.16894 2.05769 2.12316 2.09293 2.06702 2.09426 2.09303 2.09589 1.96519 2.08733 2.23048 2.11564 2.09530 2.07220 2.10828 2.08109 2.09380 2.11305 2.06986 2.10028 2.10785 2.07034 2.10499 2.09390 2.08392 2.10536 2.11422 2.08346 2.08551 2.08530 2.10320 2.09468 1.92394 1.83777 1.93315 1.92315 1.91668 1.92800 1.93887 1.83227 1.91499 1.92806 1.91297 1.93565 1.59902 -0.51265 -2.81586 0.61114 2.76863 -1.15432 -1.23907 1.88311 0.64566 -2.51535 2.86234 -0.29867 -1.50460 2.70470 0.62027 -0.60930 -2.69357 1.50866 -3.13639 -0.00874 0.01407 -3.14146 0.01047 -3.13326 -3.13943 0.00003 3.13161 -0.01513 -0.00110 3.13535 -3.02031 0.09860 0.13502 -3.02925 0.00082 -3.12974 3.12892 -0.00164 -0.00434 3.13627 3.13940 -0.00319 0.00065 3.14141 3.14010 -0.00232 0.00565 -3.13502 3.13636 -0.00432 0.00152 -3.14135 -3.13489 0.00543 -0.00386 3.13680 3.13874 -0.00379 -0.00026 3.14139 -3.14101 0.00065 -0.00082 3.14070 -3.14114 0.00039 0.00004 -0.00002 -0.00010 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00028 -0.00011 0.00049 0.00004 0.00015 -0.00007 0.00004 -0.00002 0.00004 0.00007 -0.00005 0.00004 0.00004 0.00006 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00006 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00002 -0.00004 -0.00010 -0.00009 0.00029 -0.00034 0.00019 0.00004 0.00021 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00016 0.00012 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00006 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00004 0.00008 0.00001 -0.00002 -0.00005 0.00002 -0.00022 -0.00008 -0.00003 0.00019 0.00005 0.00008 0.00221 0.00193 0.00182 -0.00152 -0.00150 -0.00130 0.00048 0.00086 0.00034 0.00072 0.00058 0.00096 -0.00143 -0.00144 -0.00151 -0.00102 -0.00108 -0.00112 -0.00010 -0.00013 -0.00027 -0.00031 0.00007 -0.00005 0.00023 0.00011 0.00009 0.00027 -0.00008 0.00010 -0.00032 0.00013 -0.00028 0.00017 -0.00001 0.00013 -0.00005 0.00010 0.00015 0.00002 0.00026 0.00014 -0.00007 -0.00007 -0.00019 -0.00019 0.00023 0.00021 0.00009 0.00007 0.00001 -0.00007 -0.00017 -0.00026 -0.00029 -0.00028 -0.00016 -0.00015 0.00000 0.00004 0.00000 0.00004 0.00003 -0.00001 0.00012 0.00008 0.00006 -0.00004 -0.00006 -0.00001 -0.00006 -0.00006 -0.00004 -0.00008 -0.00002 -0.00004 -0.00008 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00009 0.00012 0.00010 -0.00009 -0.00002 -0.00012 -0.00001 0.00002 -0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00004 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00005 0.00007 -0.00004 0.00002 -0.00002 0.00125 0.00120 0.00119 -0.00050 -0.00056 -0.00059 0.00017 0.00000 0.00016 0.00000 0.00020 0.00003 -0.00009 -0.00010 -0.00013 -0.00066 -0.00060 -0.00058 -0.00010 0.00014 0.00016 0.00039 -0.00004 0.00011 -0.00028 -0.00013 -0.00006 -0.00029 0.00020 -0.00004 0.00018 -0.00002 -0.00005 -0.00025 0.00001 -0.00050 0.00024 -0.00027 -0.00022 0.00011 -0.00037 -0.00004 -0.00001 0.00002 0.00014 0.00017 -0.00028 -0.00030 0.00023 0.00021 -0.00013 -0.00002 0.00011 0.00021 0.00038 0.00040 0.00004 0.00006 0.00008 -0.00001 0.00005 -0.00004 -0.00001 0.00008 -0.00012 -0.00003 0.00048 -0.00032 -0.00017 0.00048 -0.00002 0.00009 -0.00011 -0.00004 -0.00004 0.00000 -0.00001 -0.00005 0.00004 0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00006 -0.00019 0.00002 0.00039 -0.00043 0.00017 -0.00008 0.00020 0.00000 -0.00006 0.00006 -0.00007 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00012 0.00011 -0.00003 0.00005 -0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00004 -0.00005 0.00007 0.00004 0.00000 -0.00008 0.00003 -0.00019 -0.00013 0.00003 0.00015 0.00007 0.00006 0.00347 0.00313 0.00301 -0.00202 -0.00206 -0.00188 0.00064 0.00086 0.00050 0.00072 0.00077 0.00099 -0.00153 -0.00154 -0.00164 -0.00168 -0.00168 -0.00170 -0.00019 0.00001 -0.00012 0.00008 0.00003 0.00006 -0.00004 -0.00001 0.00003 -0.00002 0.00011 0.00006 -0.00014 0.00011 -0.00034 -0.00008 0.00000 -0.00037 0.00020 -0.00018 -0.00008 0.00013 -0.00011 0.00009 -0.00009 -0.00005 -0.00005 -0.00002 -0.00005 -0.00009 0.00032 0.00028 -0.00011 -0.00010 -0.00006 -0.00004 0.00009 0.00012 -0.00012 -0.00008 0.00008 0.00003 0.00005 0.00000 0.00002 0.00007 0.00000 0.00005 3.31314 3.27700 3.02050 3.74948 2.80189 2.80210 2.37257 2.76127 2.74410 2.70888 2.78268 2.67361 2.70803 2.70895 2.68399 2.07371 2.64663 2.06143 2.63866 2.07268 2.63691 2.07192 2.06765 2.69688 2.07034 2.06931 2.08777 2.07976 2.08861 2.08732 2.08162 2.08259 1.84283 1.99179 1.68423 1.92101 1.82318 2.16540 2.05398 2.13450 2.05652 2.16888 2.05775 2.12309 2.09298 2.06704 2.09426 2.09302 2.09591 1.96520 2.08721 2.23059 2.11561 2.09534 2.07218 2.10824 2.08110 2.09383 2.11305 2.06984 2.10030 2.10784 2.07033 2.10502 2.09390 2.08389 2.10540 2.11422 2.08349 2.08548 2.08531 2.10323 2.09464 1.92389 1.83783 1.93320 1.92315 1.91660 1.92803 1.93868 1.83214 1.91503 1.92821 1.91304 1.93572 1.60249 -0.50952 -2.81285 0.60912 2.76657 -1.15620 -1.23843 1.88397 0.64616 -2.51463 2.86311 -0.29768 -1.50613 2.70316 0.61863 -0.61098 -2.69525 1.50696 -3.13659 -0.00873 0.01396 -3.14137 0.01050 -3.13320 -3.13947 0.00002 3.13165 -0.01515 -0.00099 3.13541 -3.02045 0.09872 0.13469 -3.02934 0.00082 -3.13011 3.12912 -0.00182 -0.00442 3.13639 3.13929 -0.00309 0.00056 3.14136 3.14005 -0.00234 0.00560 -3.13511 3.13668 -0.00403 0.00141 -3.14144 -3.13495 0.00539 -0.00377 3.13692 3.13862 -0.00387 -0.00018 3.14143 -3.14096 0.00065 -0.00081 3.14077 -3.14114 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.007538 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959583e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 2 3 5 9 17 18 9 7 8 11 9 10 12 13 14 19 15 20 14 21 16 22 23 16 24 25 26 27 28 29 30 31 1.753 1.7343 1.5985 1.9839 1.4827 1.4828 1.2556 1.4612 1.4521 1.4335 1.4725 1.4148 1.433 1.4335 1.4203 1.0974 1.4005 1.0909 1.3963 1.0968 1.3954 1.0964 1.0942 1.4271 1.0956 1.095 1.1048 1.1006 1.1052 1.1046 1.1016 1.1021 -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 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 2 2 2 3 3 5 1 1 7 7 8 6 6 9 6 6 12 1 1 4 7 7 14 6 6 15 8 8 14 8 8 16 10 10 12 11 11 16 13 13 15 2 2 2 26 26 27 3 3 3 29 29 30 1 1 1 1 1 1 2 3 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 17 17 17 18 18 18 18 18 18 3 5 9 5 9 9 17 18 8 11 11 9 10 10 12 13 13 4 7 7 14 19 19 15 20 20 14 21 21 16 22 22 12 23 23 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.5901 114.1318 96.4981 110.043 104.4851 124.0584 117.6893 122.2868 117.8302 124.2711 117.8969 121.6479 119.9161 118.4313 119.9924 119.922 120.0855 112.597 119.595 127.797 121.2174 120.0516 118.728 120.7954 119.2378 119.9661 121.069 118.594 120.337 120.7712 118.622 120.6068 119.9718 119.4 120.6282 121.1357 119.3734 119.4909 119.4788 120.5046 120.0165 110.2335 105.2964 110.7616 110.1886 109.818 110.4661 111.0891 104.9816 109.721 110.4695 109.6051 110.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 9 2 5 9 2 2 3 3 5 5 1 1 1 1 1 1 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 19 19 6 6 20 20 8 8 21 21 8 8 22 22 11 11 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 2 3 3 3 9 9 9 9 9 9 17 17 17 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 17 17 17 18 18 18 4 7 4 7 4 7 26 27 28 29 30 31 9 10 9 10 12 13 12 13 15 20 15 20 1 4 1 4 14 19 14 19 14 21 14 21 16 22 16 22 12 23 12 23 16 24 16 24 10 23 10 23 15 25 15 25 13 25 13 91.6171 -29.3729 -161.3368 35.0157 158.6307 -66.1375 -70.9934 107.8941 36.9934 -144.119 163.9997 -17.1127 -86.2074 154.9681 35.5386 -34.9105 -154.3302 86.44 -179.7022 -0.5007 0.8064 -179.9922 0.5997 -179.5228 -179.8758 0.0017 179.4282 -0.8667 -0.0629 179.6422 -173.0509 5.6494 7.7362 -173.5635 0.0469 -179.3211 179.2739 -0.0941 -0.2486 179.6948 179.8741 -0.1825 0.037 179.9896 179.9144 -0.133 0.3237 -179.6235 179.7 -0.2473 0.0871 -179.986 -179.6159 0.311 -0.2213 179.7253 179.8363 -0.2171 -0.0151 179.9887 -179.9667 0.0371 -0.0472 179.9491 -179.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.11046099999987 AuxInfo=1/0/N:17,18,16,15,14,13,12,11,10,8,6,7,9,4,5,2,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,18.4/rA:31P4OOO1O1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s1s4s7;s7;s6;s8;s8;s10s12;s11;s13s15;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.661707 0.000000 1.645206 2.620566 0.000000 2.641844 3.263250 2.997343 0.000000 1.481572 2.686687 2.585756 3.837700 0.000000 4.194358 4.458572 5.412054 3.009343 4.759711 0.000000 2.930625 3.552498 4.224000 2.408209 3.360075 1.441421 0.000000 5.319254 5.566783 6.661244 4.403708 5.603291 1.421464 2.463139 0.000000 1.916446 2.697960 2.898176 1.208815 2.884256 2.524598 1.473639 3.814580 0.000000 3.246117 4.082944 4.657184 3.562180 3.024554 2.445516 1.383421 2.814834 2.475700 0.000000 4.722241 4.735914 5.676041 2.900086 5.621837 1.432133 2.524119 2.450950 2.957097 3.772373 0.000000 5.478159 5.907649 6.923585 5.129509 5.373954 2.465697 2.823154 1.429569 4.296691 2.423353 3.762895 0.000000 6.586827 6.656529 7.872241 5.373705 6.984221 2.466290 3.775807 1.432112 4.990669 4.246934 2.809772 2.486598 0.000000 4.621058 5.285297 6.071482 4.798119 4.247542 2.830333 2.438345 2.432247 3.787734 1.420473 4.261587 1.372576 3.739874 0.000000 6.069439 5.941874 7.016192 4.198313 6.947498 2.438782 3.770920 2.812235 4.328784 4.884059 1.371863 4.241746 2.422360 5.075394 0.000000 6.897248 6.813844 8.022605 5.295250 7.551528 2.831668 4.272436 2.434617 5.193357 5.081937 2.429860 3.738992 1.371275 4.866581 1.425326 0.000000 2.616016 1.448378 3.407913 4.689462 3.028275 5.635687 4.697510 6.575329 4.030871 4.924560 6.030722 6.721187 7.675575 5.995762 7.175867 7.934198 0.000000 2.636244 2.966998 1.449606 2.901246 3.897490 5.677004 4.760361 7.045593 3.298426 5.523622 5.570655 7.571785 8.088652 6.926981 6.810091 7.991107 3.909967 0.000000 2.861672 3.963947 4.191105 3.844314 2.214597 3.460260 2.175994 3.914678 2.724963 1.100890 4.693216 3.396469 5.346686 2.159504 5.887491 6.167544 4.628899 5.284010 0.000000 4.292141 4.277413 4.994410 2.168923 5.409099 2.181625 2.754417 3.438811 2.595895 4.128053 1.094180 4.642091 3.903820 4.906838 2.143525 3.425727 5.659382 4.684951 4.875375 0.000000 6.525225 6.912199 7.991199 6.204146 6.324040 3.445160 3.913789 2.175547 5.387349 3.419685 4.624532 1.090669 2.698716 2.146438 4.862569 4.064982 7.641013 8.660203 4.298275 5.582189 0.000000 7.463097 7.546723 8.811298 6.403615 7.716070 3.443411 4.635704 2.174690 5.945344 4.863645 3.898967 2.696033 1.089260 4.063545 3.419462 2.144891 8.473073 9.106307 5.936842 4.993002 2.448284 0.000000 5.180487 5.925534 6.611820 5.699765 4.505093 3.920115 3.410097 3.430062 4.640016 2.164977 5.351569 2.148682 4.632314 1.090136 6.143232 5.843329 6.451438 7.614548 2.446543 5.977488 2.493882 4.774105 0.000000 6.683686 6.442573 7.462869 4.624634 7.702586 3.432425 4.663923 3.901724 4.979894 5.864932 2.143525 5.331205 3.396484 6.144661 1.089707 2.170737 7.698198 7.050302 6.824344 2.480151 5.930759 4.305038 7.218848 0.000000 7.954692 7.795837 9.052510 6.281947 8.631217 3.920066 5.361019 3.431150 6.251251 6.148191 3.402154 4.630198 2.146533 5.842152 2.171672 1.088729 8.893670 8.946362 7.239329 4.306603 4.774304 2.492697 6.770829 2.475040 0.000000 2.994260 2.091982 3.246882 5.122896 3.417950 6.507751 5.500117 7.532338 4.624681 5.743793 6.822589 7.691655 8.650679 6.900040 8.001677 8.854382 1.097098 3.668850 5.327772 6.322636 8.638363 9.483012 7.323082 8.454343 9.816824 0.000000 3.493843 1.998755 4.325973 5.180678 4.004549 5.825031 5.118438 6.696255 4.580255 5.451404 6.092285 6.942708 7.651303 6.392784 7.096393 7.825623 1.099956 4.580912 5.330457 5.765421 7.808205 8.426614 6.902471 7.553272 8.710880 1.804007 0.000000 2.779112 2.124542 3.813677 5.117776 2.626327 5.699696 4.664759 6.469848 4.250440 4.578000 6.336510 6.382027 7.649742 5.529665 7.493669 8.093189 1.099274 4.623213 4.155331 6.118878 7.235954 8.351946 5.823689 8.139490 9.078125 1.814878 1.803204 0.000000 2.855036 2.527133 2.117983 3.279695 4.187491 5.767978 4.971627 7.123212 3.586845 5.798701 5.566801 7.716386 8.092356 7.154464 6.734665 7.929655 3.361881 1.096341 5.642755 4.680126 8.789589 9.112530 7.876929 6.918540 8.846640 3.106637 3.837569 4.259170 0.000000 3.506088 3.907219 1.994486 3.859660 4.570210 6.721458 5.767673 8.087755 4.306377 6.451636 6.603127 8.575708 9.141580 7.868590 7.826452 9.031339 4.630557 1.099863 6.106739 5.686775 9.663556 10.159525 8.498240 8.017797 9.976632 4.160618 5.340333 5.325231 1.803416 0.000000 2.977551 3.439730 2.101353 2.196199 4.309063 5.159147 4.404900 6.562250 2.949358 5.337006 4.900818 7.216664 7.519559 6.703815 6.095559 7.327227 4.626436 1.101477 5.261615 3.953263 8.304556 8.563727 7.480567 6.278436 8.253155 4.574806 5.217995 5.306867 1.819662 1.805193 0.000000 0.7379675 0.2432259 0.2116924 -10.01424 -9.95066 -9.93914 -9.93640 -9.93442 -9.93008 -9.92599 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AuxInfo=1/0/N:17,18,16,15,14,13,12,11,10,8,6,7,9,4,5,2,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,18.4/rA:31P4OOO1O1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s1s4s7;s7;s6;s8;s8;s10s12;s11;s13s15;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752983 0.000000 1.734280 2.777551 0.000000 2.725157 3.187938 3.076477 0.000000 1.598470 2.814117 2.731856 4.165158 0.000000 4.375541 4.980230 5.449793 3.021232 5.087924 0.000000 2.998277 3.809039 4.222983 2.451739 3.627345 1.461222 0.000000 5.478439 6.114018 6.681105 4.461428 5.879246 1.452139 2.495016 0.000000 1.983884 2.792114 2.943588 1.255566 3.169048 2.561547 1.472537 3.862458 0.000000 3.168863 4.135367 4.600548 3.672406 3.119532 2.489798 1.414841 2.845392 2.480721 0.000000 5.016568 5.417248 5.802270 2.887660 6.037769 1.433482 2.559112 2.472140 3.041895 3.828520 0.000000 5.533637 6.286041 6.886098 5.213243 5.534290 2.498537 2.851145 1.433011 4.322491 2.438928 3.788284 0.000000 6.805493 7.338359 7.922786 5.425962 7.297705 2.498074 3.813555 1.433504 5.057832 4.278766 2.838005 2.483543 0.000000 4.568378 5.442551 5.995687 4.907158 4.299586 2.880178 2.470207 2.463429 3.798914 1.420277 4.312051 1.396320 3.766379 0.000000 6.413995 6.747179 7.177480 4.218425 7.393986 2.464169 3.827747 2.831093 4.441743 4.952253 1.400544 4.264071 2.437968 5.131554 0.000000 7.204102 7.613748 8.140911 5.337402 7.954057 2.872378 4.331984 2.459433 5.294924 5.145291 2.462746 3.763084 1.395394 4.922324 1.427109 0.000000 2.772529 1.482709 3.618674 4.665626 3.177370 6.288078 5.064660 7.293607 4.197967 5.095194 6.826213 7.274335 8.552841 6.293858 8.133731 8.924828 0.000000 2.820195 3.152777 1.482759 3.116386 4.096640 5.984902 4.976570 7.351794 3.528235 5.657007 5.995322 7.792885 8.457435 7.068492 7.297380 8.441221 4.026861 0.000000 2.605473 3.712721 4.075592 3.939340 2.129366 3.487854 2.181972 3.942537 2.687705 1.097365 4.733005 3.422663 5.375774 2.172476 5.944432 6.223579 4.467770 5.298288 0.000000 4.633530 4.936711 5.186384 2.137475 5.871236 2.184579 2.800860 3.463556 2.710955 4.202520 1.090853 4.675637 3.928760 4.969217 2.162800 3.448787 6.393922 5.163301 4.933770 0.000000 6.580168 7.313373 7.946960 6.295883 6.459520 3.483482 3.947945 2.181973 5.419259 3.437143 4.652530 1.096816 2.690884 2.167902 4.880289 4.082448 8.232437 8.882850 4.330208 5.616636 0.000000 7.659016 8.215926 8.842599 6.469350 7.992516 3.483066 4.676087 2.182393 6.010022 4.890369 3.934339 2.691421 1.096412 4.084328 3.439841 2.169596 9.357111 9.459402 5.964615 5.025129 2.431910 0.000000 5.074400 5.973813 6.519019 5.832900 4.460351 3.974241 3.452437 3.458049 4.657519 2.177174 5.406174 2.168775 4.650468 1.094153 6.198136 5.892659 6.622495 7.713695 2.484872 6.048381 2.507745 4.781328 0.000000 7.056158 7.281767 7.650580 4.616556 8.172884 3.452198 4.715285 3.926664 5.091399 5.933223 2.160337 5.359630 3.426496 6.203695 1.095576 2.185477 8.690753 7.569725 6.879218 2.482814 5.957002 4.342039 7.277832 0.000000 8.288228 8.654464 9.191438 6.334799 9.048440 3.967306 5.427007 3.455225 6.366027 6.212406 3.448827 4.648781 2.167364 5.893804 2.190717 1.095031 9.962004 9.432776 7.297527 4.344658 4.781062 2.509472 6.812242 2.514240 0.000000 3.232671 2.133554 3.542250 5.100969 3.681114 7.095537 5.855640 8.187988 4.808969 5.957233 7.531982 8.218567 9.445162 7.219654 8.860327 9.746026 1.104794 3.732953 5.278175 6.981784 9.203832 10.290565 7.548601 9.343722 10.782982 0.000000 3.635679 2.066548 4.585621 5.127949 4.093459 6.550244 5.473130 7.499715 4.724555 5.554685 7.022310 7.522936 8.675427 6.648420 8.243755 9.008156 1.100553 4.821617 5.057992 6.620588 8.438382 9.457465 6.995161 8.766253 10.001013 1.808596 0.000000 2.845668 2.140511 3.880327 5.155422 2.652556 6.415514 5.098916 7.270628 4.447320 4.823087 7.160216 7.036321 8.600188 5.919670 8.478303 9.135055 1.105241 4.623638 4.037045 6.860144 7.933158 9.319383 6.077628 9.143106 10.193334 1.808338 1.812014 0.000000 2.934356 2.608272 2.144134 3.235595 4.294890 6.100061 5.120258 7.477592 3.668159 5.829492 6.067763 7.945253 8.563509 7.240443 7.353759 8.517506 3.389599 1.104578 5.488441 5.213885 9.036894 9.573344 7.898057 7.597751 9.498777 3.062689 4.025475 4.189485 0.000000 3.653952 4.012862 2.063129 4.176350 4.687362 7.021278 5.985461 8.370383 4.565468 6.575053 7.033278 8.763649 9.485898 7.980432 8.318292 9.470127 4.620503 1.101568 6.121796 6.188523 9.844421 10.479708 8.560465 8.557013 10.453487 4.095339 5.464525 5.163710 1.812340 0.000000 3.281911 3.732959 2.125066 2.624495 4.676162 5.567560 4.771973 6.974745 3.351008 5.662226 5.375502 7.581711 7.962043 7.028189 6.599843 7.810116 4.840316 1.102054 5.499557 4.471249 8.669642 8.997621 7.782227 6.777947 8.754271 4.684954 5.545181 5.458294 1.803195 1.815025 0.000000 0.7476661 0.2212192 0.1902030 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8471 LenP2D= 27052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.98D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1143.69770997906 -1143.46241221162 0.235297767440 -1143.96205682903 -0.499644617410 -1144.07843081873 -0.116373989697 -1144.15261910063 -0.074188281902 -1144.16567896874 -0.013059868111 -1144.16857020227 -0.002891233526 -1144.16881720799 -0.000247005718 -1144.16884111113 -0.000023903145 -1144.16884497475 -0.000003863619 -1144.16904616662 -0.000201191864 -1144.16904487652 0.000001290091 -1144.16904681200 -0.000001935476 -1144.16904683132 -0.000000019319 -1144.16904688633 -0.000000055015 -1144.16904688895 -0.000000002613 -1144.16904688949 -0.000000000541 -1144.16904688954 -0.000000000054 -1144.16904688952 0.000000000017 -1144.16904689 19 1.140768600334e+03 -5.588126813026e+03 1.852734550470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.63321454e-01 -1.22112526e+00 1.73140664e-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 15 8 8 8 8 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 -0.038683978 -0.034705456 -0.057561267 -0.002481370 -0.025131233 0.002022552 0.017382767 0.012343190 -0.014047582 0.002165849 -0.021539522 -0.076402292 -0.003576291 0.081974689 0.091851819 0.007807790 -0.004425937 -0.011611423 0.005649421 -0.009789633 -0.009100340 -0.014079946 0.000516371 0.006235745 -0.006173851 0.020238633 0.056892324 0.004185876 0.018151445 0.019089128 0.019281984 0.008310460 0.000799191 -0.012293669 -0.009561793 -0.003504350 -0.001394527 0.011217094 0.011918149 0.010683855 0.011954090 0.005733883 -0.013254879 -0.011219364 -0.004567364 -0.000855697 -0.012299820 -0.012302510 0.005432289 -0.022342544 0.012097814 0.019977327 0.002665559 -0.024480335 -0.000224538 -0.004930208 -0.003301883 -0.002749956 -0.000871349 0.000186062 -0.003548433 0.000158826 0.001760962 -0.004094639 0.000493032 0.002472763 -0.001025147 0.002080469 0.002006693 0.001461974 -0.002374400 -0.002860285 -0.004105783 -0.002210294 -0.000448019 0.005589233 0.001509690 0.002813996 0.004602746 -0.000100928 0.005603675 -0.000074212 0.003323081 0.001246598 -0.000575314 -0.004820017 0.001110654 0.002193960 -0.005453266 -0.004169957 0.002777158 -0.003160862 0.000515597 0.091851819 0.020143557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.20735521054 -1144.20736685214 -0.000011641594 -1144.20736276277 0.000004089370 -1144.20736724302 -0.000004480258 -1144.20736737339 -0.000000130367 -1144.20736738461 -0.000000011215 -1144.20736738767 -0.000000003064 -1144.20736738786 -0.000000000192 -1144.20736738785 0.000000000010 -1144.20736738787 -0.000000000017 -1144.20736739 10 1.139265478386e+03 -5.500903345437e+03 1.810242427558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.482125 -18.795115 -18.787383 -18.781760 -18.741443 -10.021895 -9.949255 -9.946701 -9.944904 -9.940358 -9.940182 -9.938334 -9.933428 -9.929128 -9.926634 -9.925129 -9.924811 -9.916739 -6.453220 -4.670309 -4.669679 -4.667653 -0.991142 -0.952671 -0.917944 -0.871665 -0.818338 -0.769989 -0.733088 -0.694436 -0.682799 -0.652158 -0.624339 -0.609960 -0.580372 -0.571550 -0.550214 -0.509064 -0.481787 -0.464672 -0.460917 -0.451874 -0.440030 -0.422024 -0.409864 -0.405842 -0.396389 -0.393959 -0.390555 -0.387066 -0.385142 -0.376847 -0.374172 -0.358247 -0.355820 -0.349999 -0.320410 -0.319157 -0.312463 -0.304858 -0.283154 -0.276676 -0.272798 -0.248393 -0.244542 -0.237356 -0.234858 -0.221912 -0.212669 -0.130981 -0.072040 -0.062018 -0.043866 -0.020515 0.014537 0.020034 0.041537 0.052085 0.079420 0.093543 0.095622 0.102029 0.109699 0.112491 0.121048 0.123234 0.136211 0.141598 0.150001 0.164151 0.172123 0.173575 0.178669 0.184824 0.189524 0.197270 0.205961 0.212625 0.227120 0.229575 0.240344 0.243530 0.247940 0.252787 0.268915 0.271201 0.278550 0.282988 0.285474 0.294125 0.304478 0.312432 0.323534 0.327905 0.329404 0.335269 0.342030 0.347846 0.356243 0.369184 0.373938 0.376839 0.379297 0.382371 0.383217 0.401793 0.409784 0.416594 0.419818 0.435806 0.446393 0.455533 0.461872 0.479209 0.500098 0.520313 0.535321 0.549778 0.555344 0.564131 0.583520 0.590839 0.611933 0.620517 0.628282 0.660359 0.679777 0.684758 0.692430 0.700239 0.720351 0.732282 0.747404 0.763599 0.773644 0.799507 0.805197 0.831097 0.843168 0.851428 0.873302 0.894356 0.912511 0.917424 0.943397 0.954430 0.970260 0.974348 0.987773 1.002431 1.015506 1.037864 1.057324 1.063034 1.086925 1.099716 1.106241 1.118474 1.131948 1.157847 1.178345 1.182059 1.203079 1.239547 1.329931 1.350532 1.413865 1.448351 1.503451 1.591021 1.677269 1.732545 4.657021 4.734816 4.779707 6.268986 22.259826 22.455428 22.484867 22.508163 22.523809 22.557253 22.587459 22.600602 22.655457 22.677249 22.708360 22.747560 22.770577 41.436170 41.488891 41.512038 41.545523 166.638931 106.132606 29.116208 29.118495 29.118144 29.119010 15.954335 15.953388 15.959561 15.953909 15.953305 15.959319 15.954097 15.953367 15.954698 15.954099 15.955422 15.955556 15.953744 15.606498 14.673329 14.669521 14.675327 2.645956 2.533920 2.681660 2.815538 1.496987 1.523567 1.630964 1.648041 1.655701 1.802394 1.669693 1.659707 1.507183 1.495194 1.772321 1.648485 1.451017 1.259696 1.506219 1.762405 1.417576 1.694836 1.386416 1.433229 1.314469 1.343352 1.273645 1.491558 1.282228 1.610397 1.380357 1.353844 1.864324 1.656782 1.476886 1.514552 1.072005 2.008642 2.118328 1.297495 2.180048 2.065800 1.350875 2.250382 2.252617 1.309994 2.421515 1.747909 1.604522 1.467301 3.203299 1.685655 2.069117 2.485271 1.999242 2.200176 2.045587 1.274215 1.238082 1.740334 1.312868 1.355757 1.168664 1.902757 1.202908 1.305651 1.371857 1.061543 1.313177 1.341880 1.508039 1.224207 1.415128 1.409803 1.213471 1.216072 1.220916 1.300278 1.678367 1.306927 1.362607 1.425798 1.611313 1.655142 1.487046 1.329570 1.465187 1.680156 2.009380 1.634860 1.898477 1.654401 1.883483 1.572327 1.808350 2.045841 2.257446 1.525302 1.731712 1.573546 1.624093 2.349303 1.621546 2.107605 1.509921 2.289683 2.273362 2.199532 1.719049 2.057398 1.975114 1.723726 2.605365 2.120810 2.475021 1.662828 2.244557 2.313764 2.238155 2.747351 2.530687 2.783251 3.034765 2.611391 2.611393 2.732242 2.602459 2.514612 2.497807 2.462261 2.156019 2.572869 2.190092 2.730736 2.487790 2.644796 2.627219 2.829386 2.854482 2.867192 2.989523 2.970878 2.836370 2.883604 2.962362 2.966085 2.983480 2.838366 2.818247 2.850328 2.811923 2.827052 2.716831 2.666734 2.772161 2.630074 2.844131 2.696054 2.842848 2.872830 3.154904 2.703335 3.031447 2.957312 2.966459 3.036190 4.783147 4.735490 5.103001 5.256272 11.472628 11.456933 11.525382 25.473032 57.411545 57.406538 57.390942 57.395388 57.401933 57.400162 57.410702 57.402576 57.400917 57.402311 57.396752 57.389718 57.375822 105.852259 105.848576 105.845423 105.841899 431.460232 1.139265478386D+03 PT6583.900S 2018-04-21T02:02:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O 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 1.258876 -0.519753 -0.486262 -0.154079 -0.636108 0.184725 0.339051 0.388469 -0.272874 -0.378954 -0.352597 -0.429647 -0.424657 -0.263251 -0.256649 -0.240893 -0.495287 -0.520374 0.308892 0.276823 0.247951 0.244189 0.242838 0.236616 0.236159 0.232025 0.238782 0.256260 0.235967 0.231771 0.271991 0.00000 -10.02190 -9.94925 -9.94670 -9.94490 -9.94036 -9.94018 -9.93833 -9.93343 -9.92913 -9.92663 -9.92513 -9.92481 -9.91674 -6.45322 -4.67031 -4.66968 -4.66765 -0.99114 -0.95267 -0.91794 -0.87167 -0.81834 -0.76999 -0.73309 -0.69444 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74236 1.22713 0.95622 1.02478 1.04241 0.38416 1.82970 1.82826 1.82931 0.16535 0.16577 0.16542 0.56173 0.53950 0.55209 0.36410 0.18055 0.23951 1.13247 0.85936 0.94122 0.95020 1.16033 1.10043 1.12506 0.41807 0.44444 0.38384 1.13245 0.85938 0.93878 0.95362 1.17161 1.12828 1.09370 0.43434 0.43182 0.35603 1.13256 0.85909 0.97817 0.87902 1.29993 1.02216 1.03811 0.40531 0.31395 0.25226 1.13272 0.85906 0.96395 1.01604 1.20091 1.04935 1.06073 0.50223 0.41509 0.42986 1.17437 0.81374 0.75273 0.48441 0.89669 0.83683 0.85969 -0.13816 0.07761 0.03633 1.17433 0.81381 0.74868 0.46792 0.87774 0.85908 0.87369 -0.22818 0.05118 0.02022 1.17435 0.81381 0.75537 0.45104 0.91400 0.83814 0.85565 -0.28793 0.07704 0.00333 1.17468 0.81362 0.77207 0.66750 0.90617 0.73961 0.79982 0.09977 0.15875 0.12501 1.17442 0.81388 0.75774 0.61483 0.96157 0.80864 0.82542 0.14427 0.15071 0.12638 1.17437 0.81397 0.75361 0.56878 0.96130 0.81240 0.84280 0.14415 0.14102 0.14651 1.17443 0.81394 0.76044 0.56417 0.94752 0.80955 0.83649 0.20595 0.16445 0.14445 1.17439 0.81399 0.75393 0.55819 0.92217 0.83052 0.85831 0.13569 0.18549 0.18986 1.17438 0.81410 0.75254 0.54532 0.90936 0.84293 0.86617 -0.01120 0.19481 0.19450 1.17443 0.81408 0.75683 0.54028 0.91097 0.83043 0.85681 -0.03404 0.20007 0.19052 1.17441 0.81413 0.75522 0.53679 0.92794 0.83007 0.84873 0.09692 0.15469 0.10095 1.17438 0.81441 0.74929 0.67104 0.84040 0.98393 0.79808 0.12782 0.20136 0.12001 1.17439 0.81437 0.75169 0.67424 0.91041 0.84904 0.86015 0.17115 0.13363 0.13984 0.50113 0.20126 0.50894 0.19217 0.51471 0.23859 0.51526 0.24179 0.51414 0.24190 0.51514 0.25009 0.51528 0.24912 0.51319 0.26014 0.51212 0.24959 0.50784 0.24061 0.51049 0.25506 0.51237 0.25710 0.51167 0.23806 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 P O O O O 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 1.201648 -0.515420 -0.500008 -0.180552 -0.629935 0.205757 0.341522 0.405187 -0.257013 -0.377851 -0.358901 -0.421380 -0.422528 -0.282897 -0.240357 -0.239847 -0.480722 -0.478922 0.297613 0.298893 0.246693 0.242951 0.243953 0.234776 0.235596 0.226671 0.238289 0.251541 0.234450 0.230524 0.250268 0.00000 -1.21323705e+00 -1.07939378e+00 1.03412681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0837 -2.7435 0.2628 4.1359 -88.6928 -121.2632 -105.7710 -9.4532 -1.7994 2.4780 16.5495 -16.0209 -0.5287 -9.4532 -1.7994 2.4780 -88.5697 -82.0846 0.9479 -73.7507 -65.4651 4.4155 -20.6823 -30.6857 -13.5390 -35.9047 -4678.2414 -1015.5344 -1208.8567 -459.0900 -228.0489 -478.6713 -264.7795 -211.7192 -246.2879 -1158.7532 -977.2003 -339.3645 -66.0628 -75.7790 -153.6676 0 -1144.2073674 4.361E-9 2.445E-5 12.3041679,-11.9111141,-0.3930538,-7.028245,-1.3378118,1.8423234 C01 [X(C13H13O4P1)] -1.2132371 -1.0793938 0.1034127 @ -0.000010932 0.000160149 0.000069265 0.000051786 -0.000053461 0.000000800 -0.000013047 -0.000042716 -0.000011735 -0.000006092 0.000015020 0.000004865 0.000004074 -0.000086364 -0.000055988 -0.000000774 0.000004508 -0.000006292 -0.000005610 -0.000002557 -0.000022646 0.000006079 -0.000001019 -0.000004081 -0.000031815 -0.000025333 0.000007192 0.000011055 0.000005885 -0.000022171 0.000003523 -0.000000875 0.000017287 0.000008943 0.000010990 0.000000466 -0.000001913 -0.000003397 -0.000000396 -0.000009442 -0.000006459 0.000004545 0.000002782 0.000006999 -0.000000829 0.000001874 0.000005887 0.000000219 -0.000034275 0.000012083 0.000008253 0.000007703 0.000002887 0.000015721 0.000010709 -0.000008541 0.000012723 0.000006051 0.000003848 -0.000005346 0.000001744 0.000000443 -0.000003272 0.000003456 0.000001060 -0.000002857 0.000001013 -0.000001802 -0.000000581 0.000000431 0.000000733 0.000001250 0.000003887 0.000001837 -0.000002623 0.000000166 0.000004606 0.000004546 -0.000004336 -0.000005917 -0.000006612 0.000004299 -0.000003758 -0.000000560 -0.000001570 0.000004447 0.000000326 -0.000010998 0.000008165 0.000000878 0.000001228 -0.000007349 -0.000002348 251.11046099999987 AuxInfo=1/0/N:17,18,16,15,14,13,12,11,10,8,6,7,9,4,5,2,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,18.4/rA:31P4OOO1O1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s1s4s7;s7;s6;s8;s8;s10s12;s11;s13s15;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000298018 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.11046099999987 0 1 AuxInfo=1/0/N:17,18,16,15,14,13,12,11,10,8,6,7,9,4,5,2,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,18.4/rA:31P4OOO1O1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s1s4s7;s7;s6;s8;s8;s10s12;s11;s13s15;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18551.inp" -scrdir="/scratch/" chk=000298018-Freq.chk nprocshared=4 mem=3GB #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 000298018 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000206 0.000037 0.098523 0.030763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.376209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.1880739323 214 496 214 69 69 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 31 31 31 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 0 251.11046099999987 AuxInfo=1/0/N:17,18,16,15,14,13,12,11,10,8,6,7,9,4,5,2,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,18.4/rA:31P4OOO1O1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s1s4s7;s7;s6;s8;s8;s10s12;s11;s13s15;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752983 0.000000 1.734280 2.777551 0.000000 2.725158 3.187938 3.076476 0.000000 1.598470 2.814117 2.731856 4.165158 0.000000 4.375541 4.980230 5.449793 3.021232 5.087924 0.000000 2.998277 3.809040 4.222983 2.451739 3.627345 1.461221 0.000000 5.478440 6.114019 6.681105 4.461429 5.879247 1.452140 2.495016 0.000000 1.983884 2.792114 2.943587 1.255566 3.169048 2.561547 1.472537 3.862458 0.000000 3.168863 4.135367 4.600547 3.672406 3.119531 2.489799 1.414842 2.845393 2.480721 0.000000 5.016568 5.417249 5.802269 2.887661 6.037769 1.433482 2.559112 2.472141 3.041895 3.828521 0.000000 5.533637 6.286041 6.886098 5.213243 5.534290 2.498536 2.851144 1.433011 4.322491 2.438928 3.788283 0.000000 6.805494 7.338359 7.922786 5.425963 7.297705 2.498075 3.813555 1.433504 5.057832 4.278766 2.838005 2.483543 0.000000 4.568378 5.442552 5.995687 4.907158 4.299586 2.880178 2.470207 2.463428 3.798914 1.420278 4.312050 1.396320 3.766378 0.000000 6.413995 6.747180 7.177480 4.218426 7.393986 2.464169 3.827747 2.831093 4.441743 4.952253 1.400544 4.264070 2.437968 5.131554 0.000000 7.204103 7.613748 8.140911 5.337402 7.954057 2.872378 4.331983 2.459432 5.294924 5.145292 2.462746 3.763084 1.395394 4.922323 1.427109 0.000000 2.772529 1.482708 3.618674 4.665625 3.177370 6.288078 5.064661 7.293608 4.197967 5.095193 6.826212 7.274335 8.552842 6.293858 8.133732 8.924828 0.000000 2.820195 3.152777 1.482759 3.116386 4.096641 5.984902 4.976570 7.351795 3.528235 5.657007 5.995322 7.792885 8.457435 7.068493 7.297380 8.441221 4.026861 0.000000 2.605473 3.712721 4.075592 3.939341 2.129366 3.487855 2.181972 3.942537 2.687705 1.097364 4.733005 3.422663 5.375774 2.172476 5.944433 6.223579 4.467770 5.298289 0.000000 4.633531 4.936712 5.186383 2.137475 5.871236 2.184578 2.800860 3.463556 2.710955 4.202521 1.090853 4.675636 3.928760 4.969216 2.162801 3.448787 6.393922 5.163301 4.933770 0.000000 6.580168 7.313373 7.946960 6.295883 6.459520 3.483483 3.947944 2.181973 5.419260 3.437143 4.652530 1.096817 2.690884 2.167901 4.880289 4.082447 8.232437 8.882850 4.330208 5.616636 0.000000 7.659016 8.215926 8.842598 6.469350 7.992516 3.483066 4.676087 2.182393 6.010022 4.890370 3.934338 2.691421 1.096411 4.084327 3.439840 2.169596 9.357111 9.459402 5.964615 5.025129 2.431910 0.000000 5.074401 5.973814 6.519019 5.832901 4.460351 3.974242 3.452437 3.458049 4.657520 2.177174 5.406175 2.168776 4.650468 1.094153 6.198136 5.892659 6.622495 7.713695 2.484873 6.048381 2.507745 4.781328 0.000000 7.056158 7.281767 7.650579 4.616557 8.172883 3.452198 4.715284 3.926664 5.091399 5.933224 2.160337 5.359629 3.426497 6.203694 1.095577 2.185478 8.690753 7.569725 6.879218 2.482814 5.957002 4.342039 7.277832 0.000000 8.288228 8.654465 9.191438 6.334799 9.048440 3.967305 5.427007 3.455224 6.366027 6.212406 3.448827 4.648781 2.167363 5.893803 2.190717 1.095031 9.962004 9.432776 7.297527 4.344658 4.781062 2.509472 6.812242 2.514240 0.000000 3.232670 2.133553 3.542249 5.100969 3.681114 7.095536 5.855640 8.187988 4.808969 5.957233 7.531982 8.218566 9.445162 7.219653 8.860327 9.746026 1.104793 3.732954 5.278175 6.981784 9.203831 10.290565 7.548601 9.343721 10.782981 0.000000 3.635679 2.066548 4.585621 5.127949 4.093459 6.550244 5.473131 7.499716 4.724555 5.554685 7.022310 7.522936 8.675428 6.648420 8.243755 9.008156 1.100554 4.821617 5.057993 6.620588 8.438382 9.457465 6.995162 8.766253 10.001013 1.808595 0.000000 2.845668 2.140511 3.880327 5.155421 2.652556 6.415513 5.098916 7.270628 4.447320 4.823086 7.160216 7.036321 8.600189 5.919670 8.478303 9.135055 1.105241 4.623638 4.037045 6.860144 7.933157 9.319382 6.077628 9.143106 10.193333 1.808338 1.812014 0.000000 2.934356 2.608272 2.144133 3.235594 4.294890 6.100061 5.120258 7.477592 3.668159 5.829491 6.067763 7.945252 8.563510 7.240443 7.353760 8.517506 3.389599 1.104578 5.488441 5.213885 9.036894 9.573344 7.898058 7.597751 9.498777 3.062689 4.025475 4.189485 0.000000 3.653952 4.012862 2.063128 4.176350 4.687362 7.021278 5.985461 8.370383 4.565468 6.575052 7.033278 8.763648 9.485899 7.980431 8.318292 9.470127 4.620502 1.101568 6.121795 6.188523 9.844420 10.479708 8.560465 8.557013 10.453487 4.095339 5.464525 5.163709 1.812339 0.000000 3.281911 3.732959 2.125066 2.624495 4.676161 5.567560 4.771973 6.974746 3.351008 5.662226 5.375502 7.581710 7.962044 7.028189 6.599843 7.810116 4.840316 1.102054 5.499557 4.471249 8.669641 8.997621 7.782227 6.777947 8.754271 4.684954 5.545182 5.458294 1.803195 1.815026 0.000000 C13H13O4P 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 0 251.11046099999987 AuxInfo=1/0/N:17,18,16,15,14,13,12,11,10,8,6,7,9,4,5,2,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,18.4/rA:31P4OOO1O1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s1s4s7;s7;s6;s8;s8;s10s12;s11;s13s15;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7476662 0.2212192 0.1902030 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= 9591 NPrTT= 48621 LenC2= 8471 LenP2D= 27052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.98D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1143.72593410658 -1143.79738216032 -0.071448053739 -1143.77154586486 0.025836295457 -1141.29796679538 2.473579069479 -1141.29792753314 0.000039262245 -1141.66091343371 -0.362985900574 -1141.90798761838 -0.247074184666 -1130.27105776975 11.636929848626 -1143.24049565737 -12.969437887616 -1143.92234844734 -0.681852789970 -1144.08393607110 -0.161587623761 -1144.17082323042 -0.086887159322 -1144.19162926115 -0.020806030726 -1144.20571107859 -0.014081817437 -1144.20723653379 -0.001525455204 -1144.20732847140 -0.000091937608 -1144.20735161849 -0.000023147089 -1144.20735355285 -0.000001934360 -1144.20735561039 -0.000002057543 -1144.20735578379 -0.000000173403 -1144.20735585593 -0.000000072133 -1144.20735585764 -0.000000001717 -1144.20735585794 -0.000000000300 -1144.20735585798 -0.000000000033 -1144.20735585796 0.000000000017 -1144.20735586 25 1.139265447505e+03 -5.500903241993e+03 1.810242364697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 7.39D+02 1.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 3.22D+02 3.28D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 1.40D+00 1.44D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 6.25D-04 1.68D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.19D-07 3.24D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.40D-11 5.03D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 2.75D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.564 3.899 202.241 -7.262 -8.447 99.366 489.896 2.196 517.312 -32.348 -42.772 171.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2052.900S 2018-04-21T02:10:49.000+02:00 -76.48212 -18.79512 -18.78739 -18.78177 -18.74143 -10.02189 -9.94926 -9.94670 -9.94490 -9.94036 -9.94018 -9.93834 -9.93344 -9.92913 -9.92663 -9.92513 -9.92481 -9.91674 -6.45322 -4.67031 -4.66968 -4.66765 -0.99114 -0.95267 -0.91795 -0.87166 -0.81834 -0.76999 -0.73309 -0.69444 -0.68280 -0.65216 -0.62434 -0.60996 -0.58037 -0.57155 -0.55021 -0.50906 -0.48179 -0.46467 -0.46092 -0.45188 -0.44003 -0.42203 -0.40987 -0.40584 -0.39639 -0.39396 -0.39056 -0.38707 -0.38514 -0.37685 -0.37417 -0.35825 -0.35582 -0.35000 -0.32041 -0.31916 -0.31247 -0.30486 -0.28315 -0.27668 -0.27280 -0.24839 -0.24454 -0.23735 -0.23486 -0.22191 -0.21267 -0.13098 -0.07204 -0.06202 -0.04386 -0.02051 0.01453 0.02003 0.04154 0.05211 0.07943 0.09354 0.09563 0.10204 0.10970 0.11249 0.12105 0.12324 0.13621 0.14160 0.15001 0.16416 0.17213 0.17357 0.17867 0.18483 0.18952 0.19726 0.20596 0.21263 0.22713 0.22958 0.24035 0.24353 0.24795 0.25280 0.26892 0.27120 0.27855 0.28296 0.28547 0.29411 0.30447 0.31244 0.32352 0.32788 0.32937 0.33527 0.34202 0.34784 0.35624 0.36918 0.37393 0.37687 0.37926 0.38236 0.38322 0.40178 0.40978 0.41658 0.41979 0.43580 0.44641 0.45553 0.46185 0.47920 0.50010 0.52030 0.53532 0.54978 0.55532 0.56413 0.58351 0.59083 0.61192 0.62050 0.62828 0.66035 0.67977 0.68474 0.69242 0.70025 0.72035 0.73228 0.74739 0.76359 0.77361 0.79951 0.80518 0.83109 0.84317 0.85140 0.87331 0.89439 0.91251 0.91743 0.94340 0.95445 0.97025 0.97435 0.98777 1.00245 1.01551 1.03786 1.05731 1.06302 1.08693 1.09972 1.10624 1.11847 1.13193 1.15788 1.17836 1.18206 1.20315 1.23956 1.32995 1.35054 1.41385 1.44834 1.50346 1.59106 1.67728 1.73258 4.65703 4.73483 4.77970 6.26898 22.25982 22.45542 22.48487 22.50816 22.52381 22.55725 22.58746 22.60060 22.65546 22.67725 22.70836 22.74756 22.77058 41.43617 41.48890 41.51203 41.54552 166.63893 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 P O O O O 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 1.201953 -0.515460 -0.500094 -0.180532 -0.629969 0.205679 0.341493 0.405162 -0.257255 -0.377841 -0.358825 -0.421310 -0.422508 -0.282915 -0.240409 -0.239833 -0.480671 -0.478885 0.297664 0.298888 0.246675 0.242945 0.243970 0.234797 0.235590 0.226656 0.238275 0.251538 0.234431 0.230528 0.250260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O C C C C C C C C C C C C C 1.201953 -0.515460 -0.500094 -0.180532 -0.629969 0.205679 0.341493 0.405162 -0.257255 -0.080177 -0.059937 -0.174635 -0.179562 -0.038945 -0.005612 -0.004243 0.235799 0.236334 0.00000 -1.35976409e+00 -2.41233566e-01 8.60596662e-01 2.69564481e+02 3.89872903e+00 2.02241099e+02 -7.26234262e+00 -8.44653872e+00 9.93664144e+01 -2.7039 -0.0008 0.0010 0.0015 1.9824 6.2572 19.6577 28.3779 61.7462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3071 28.2836 61.7396 80.2305 85.3805 93.7502 113.9449 117.0392 139.8204 180.0988 181.7302 183.8655 198.1762 209.7245 222.6461 309.4894 322.7416 368.9258 378.2525 394.6438 454.2871 470.4498 481.7750 494.5446 505.8055 556.6450 584.4544 607.5744 641.5366 659.5445 687.2237 738.9366 757.9822 787.2557 788.6314 833.6022 884.7914 898.6309 957.5090 960.9694 965.7172 981.9706 1009.2205 1010.0898 1014.2431 1031.5331 1062.8456 1095.9987 1110.3144 1111.6556 1128.9810 1132.5199 1152.1209 1180.6887 1195.1417 1240.9031 1260.9162 1284.2007 1377.4687 1404.4959 1413.4651 1423.8146 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