Gaussian 09 GINC-KIMIK2110 CBGUSER 000138652 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 145.058061 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26PNNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17477.inp" -scrdir="/scratch/" chk=000138652.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 000138652 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 31 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 7 6 8 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.7286 1.715 1.7005 1.4795 1.4635 1.4711 1.4563 1.4639 1.4638 1.5356 1.0967 1.099 1.0956 1.0989 1.0963 1.0969 1.0967 1.0961 1.0969 1.0962 1.0964 1.0971 1.0968 1.0971 1.0961 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 6 1 1 9 2 2 2 6 6 11 3 3 3 5 5 13 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 5 7 7 6 8 8 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 97.5874 105.5903 105.2957 106.1649 114.4057 110.8594 107.2981 117.2882 111.6933 114.7517 114.7568 109.998 107.6653 112.9668 108.5824 111.4608 109.6195 106.4901 105.7498 110.8635 111.6954 110.62 109.6179 108.2946 110.1758 113.0288 110.8527 108.0434 106.2308 108.2364 111.2674 112.5049 110.3014 108.0588 106.4556 108.0074 112.0666 112.2547 110.4914 108.3573 105.5409 107.8191 112.3099 111.8962 110.5304 108.4393 107.8345 105.522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 7 7 7 1 1 1 5 5 5 1 1 1 8 8 8 1 1 1 6 6 6 1 1 1 10 10 10 1 1 1 9 9 9 2 2 2 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 5 7 5 7 6 8 6 8 9 10 9 10 6 11 12 6 11 12 15 16 17 15 16 17 5 13 14 5 13 14 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 3 13 14 3 13 14 3 13 14 9.6646 -112.9261 -98.6035 138.8058 14.9516 141.5561 123.4644 -109.9311 -59.9944 171.1539 -162.611 68.5373 -30.6309 -154.1348 87.9788 94.1773 -29.3267 -147.2131 -178.0711 60.9481 -60.7731 61.9248 -59.056 179.2228 -33.9603 -153.8988 85.2256 -163.8025 76.259 -44.6167 59.3897 -62.0319 177.3005 -176.187 62.3914 -58.2762 57.1408 -65.0725 174.5362 -171.6732 66.1136 -54.2777 64.4733 -57.7618 -175.0514 -66.7101 171.0549 53.7652 42.0785 162.1767 -78.4713 166.4956 -73.4063 45.9458 -75.8634 44.2347 163.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4529 LenP2D= 15265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00364 0.00533 0.00759 0.00852 0.00963 0.01286 0.01592 0.02028 0.03105 0.03723 0.04473 0.05675 0.06158 0.06960 0.07010 0.07024 0.07167 0.07357 0.07581 0.07619 0.07633 0.07995 0.08562 0.08898 0.09418 0.10462 0.12422 0.15425 0.15769 0.15951 0.15969 0.16000 0.16002 0.16008 0.16012 0.16031 0.16039 0.16079 0.16172 0.16693 0.17912 0.19036 0.20123 0.20867 0.21666 0.25466 0.26538 0.29229 0.29636 0.33696 0.33801 0.33858 0.34004 0.34021 0.34028 0.34041 0.34044 0.34049 0.34062 0.34088 0.34089 0.34104 0.34138 0.34154 0.34169 0.34514 0.35987 0.36389 0.36683 0.37013 0.39165 RFO step: Lambda=-3.84599260D-07. 1 2 3 0.00213735 0.00000549 0.00000000 0.00000417 0.00000269 0.00000269 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 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 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 3.42873 3.39320 3.48186 2.82877 2.80322 2.80255 2.76876 2.79019 2.78388 2.95919 2.08624 2.08148 2.09450 2.10801 2.08919 2.10688 2.08645 2.08743 2.10651 2.09636 2.08592 2.11182 2.09297 2.11275 2.08665 2.09345 1.60551 1.65016 1.71221 1.84291 2.01156 2.00962 1.96859 2.14605 2.05508 1.99461 2.02671 1.99170 1.89990 1.91763 1.87757 1.95152 1.90325 1.91241 1.85996 1.94833 1.91328 1.91832 1.94475 1.88008 1.90518 1.99675 1.90942 1.88569 1.88078 1.88262 1.92142 1.95933 1.94518 1.88207 1.87654 1.87607 1.90502 1.98896 1.90486 1.90204 1.88265 1.87747 1.99092 1.90279 1.90530 1.90086 1.87679 1.88439 0.50961 -1.72909 -1.20593 2.83855 -0.19001 2.44485 1.46596 -2.18236 -1.28163 2.62629 -2.89893 1.00898 -0.69840 -2.84079 1.36162 1.54146 -0.60093 -2.68170 -2.94471 1.22353 -0.89058 1.18571 -0.92923 -3.04335 -0.17685 -2.27149 1.92994 -2.84031 1.34823 -0.73352 0.34481 -1.75200 2.42547 2.95637 0.85956 -1.24615 0.78258 -1.34803 2.83625 -3.10977 1.04280 -1.05611 1.36272 -0.76607 -2.82080 -1.01381 3.14059 1.08586 0.56623 2.68015 -1.52025 2.68810 -1.48117 0.60161 -1.47751 0.63641 2.71919 -0.00003 -0.00016 0.00022 -0.00005 0.00011 0.00004 0.00007 0.00010 0.00011 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00075 -0.00168 0.00166 0.00016 0.00033 -0.00009 -0.00014 0.00061 0.00051 0.00037 0.00003 -0.00010 0.00002 -0.00012 -0.00004 -0.00002 0.00000 -0.00005 0.00005 0.00006 -0.00001 0.00000 -0.00003 -0.00005 0.00002 -0.00003 -0.00004 -0.00015 0.00040 0.00041 -0.00048 -0.00034 0.00068 0.00147 0.00038 -0.00122 -0.00093 -0.00121 0.00005 -0.00034 -0.00001 0.00011 0.00007 0.00012 -0.00004 -0.00010 -0.00012 -0.00013 0.00031 0.00009 -0.00004 -0.00028 -0.00012 0.00023 0.00016 0.00008 -0.00013 -0.00013 0.00016 0.00004 0.00013 -0.00006 -0.00004 -0.00021 -0.00001 0.00015 -0.00007 0.00018 -0.00020 -0.00002 -0.00007 0.00016 0.00027 -0.00015 0.00032 0.00080 -0.00007 0.00041 -0.00187 0.00342 -0.00201 0.00328 -0.00312 0.00135 -0.00309 0.00137 0.00137 0.00143 0.00148 0.00082 0.00087 0.00093 -0.00102 -0.00109 -0.00091 -0.00087 -0.00094 -0.00076 0.00279 0.00303 0.00306 -0.00254 -0.00230 -0.00227 -0.00377 -0.00364 -0.00359 0.00188 0.00200 0.00205 0.00129 0.00126 0.00117 -0.00297 -0.00299 -0.00308 -0.00068 -0.00074 -0.00051 0.00379 0.00372 0.00395 -0.00283 -0.00305 -0.00282 -0.00315 -0.00337 -0.00315 -0.00289 -0.00311 -0.00288 -0.00001 -0.00011 0.00069 -0.00016 0.00012 0.00001 0.00001 0.00011 0.00022 -0.00004 -0.00005 0.00008 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00005 -0.00015 -0.00004 0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00020 -0.00034 -0.00028 0.00007 0.00047 0.00041 0.00023 0.00018 0.00009 -0.00048 -0.00048 0.00010 0.00003 0.00007 0.00014 -0.00030 0.00009 -0.00001 -0.00021 0.00011 -0.00001 0.00009 0.00001 0.00002 -0.00015 0.00019 -0.00001 -0.00002 -0.00003 0.00001 0.00008 -0.00024 -0.00004 0.00005 0.00000 0.00015 -0.00005 0.00004 -0.00020 0.00004 0.00012 0.00006 0.00014 0.00005 -0.00006 -0.00011 -0.00007 0.00004 0.00010 -0.00084 0.00042 -0.00052 -0.00010 0.00098 -0.00048 0.00059 -0.00029 0.00067 -0.00002 0.00094 -0.00015 0.00016 0.00005 0.00083 0.00114 0.00103 0.00141 0.00141 0.00127 0.00053 0.00054 0.00040 0.00009 0.00005 -0.00004 -0.00095 -0.00099 -0.00108 -0.00041 -0.00038 -0.00038 0.00075 0.00079 0.00079 0.00163 0.00159 0.00163 0.00043 0.00040 0.00043 -0.00135 -0.00134 -0.00139 -0.00013 -0.00013 -0.00017 -0.00001 0.00005 0.00013 -0.00010 -0.00004 0.00005 -0.00025 -0.00019 -0.00010 -0.00076 -0.00180 0.00235 0.00000 0.00045 -0.00008 -0.00012 0.00072 0.00072 0.00033 -0.00002 -0.00002 0.00003 -0.00009 -0.00008 -0.00004 -0.00001 0.00000 -0.00010 0.00002 0.00001 -0.00001 -0.00007 -0.00003 0.00004 -0.00005 -0.00023 -0.00049 0.00012 0.00048 -0.00001 0.00006 0.00090 0.00165 0.00047 -0.00171 -0.00142 -0.00112 0.00008 -0.00027 0.00013 -0.00019 0.00016 0.00011 -0.00026 0.00001 -0.00013 -0.00003 0.00031 0.00011 -0.00019 -0.00009 -0.00013 0.00021 0.00013 0.00009 -0.00004 -0.00037 0.00012 0.00008 0.00013 0.00009 -0.00009 -0.00017 -0.00021 0.00019 0.00005 0.00025 -0.00006 0.00004 -0.00013 0.00006 0.00020 -0.00010 0.00042 -0.00004 0.00034 -0.00012 -0.00197 0.00441 -0.00250 0.00388 -0.00341 0.00202 -0.00311 0.00231 0.00123 0.00159 0.00154 0.00165 0.00201 0.00196 0.00039 0.00032 0.00036 -0.00033 -0.00040 -0.00036 0.00288 0.00308 0.00303 -0.00349 -0.00329 -0.00335 -0.00418 -0.00402 -0.00397 0.00263 0.00279 0.00284 0.00291 0.00285 0.00280 -0.00253 -0.00259 -0.00264 -0.00202 -0.00208 -0.00190 0.00365 0.00359 0.00377 -0.00284 -0.00300 -0.00269 -0.00325 -0.00341 -0.00310 -0.00313 -0.00329 -0.00299 3.42797 3.39141 3.48421 2.82877 2.80367 2.80247 2.76864 2.79091 2.78460 2.95952 2.08622 2.08146 2.09453 2.10792 2.08912 2.10685 2.08643 2.08743 2.10641 2.09638 2.08593 2.11181 2.09290 2.11272 2.08669 2.09341 1.60528 1.64967 1.71233 1.84339 2.01155 2.00968 1.96948 2.14770 2.05555 1.99290 2.02529 1.99058 1.89998 1.91736 1.87770 1.95133 1.90340 1.91252 1.85970 1.94834 1.91315 1.91828 1.94507 1.88019 1.90499 1.99666 1.90928 1.88589 1.88092 1.88271 1.92138 1.95897 1.94530 1.88216 1.87667 1.87616 1.90493 1.98878 1.90465 1.90223 1.88269 1.87771 1.99086 1.90282 1.90517 1.90092 1.87699 1.88429 0.51003 -1.72913 -1.20558 2.83843 -0.19199 2.44926 1.46346 -2.17848 -1.28504 2.62830 -2.90204 1.01130 -0.69717 -2.83920 1.36316 1.54311 -0.59892 -2.67975 -2.94433 1.22385 -0.89022 1.18537 -0.92963 -3.04371 -0.17396 -2.26840 1.93297 -2.84380 1.34494 -0.73686 0.34063 -1.75602 2.42151 2.95900 0.86235 -1.24331 0.78550 -1.34518 2.83904 -3.11230 1.04021 -1.05876 1.36070 -0.76815 -2.82270 -1.01015 -3.13900 1.08963 0.56340 2.67715 -1.52294 2.68485 -1.48458 0.59851 -1.48064 0.63311 2.71621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000033 0.007826 0.002138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.559867e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 7 6 8 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.8144 1.7956 1.8425 1.4969 1.4834 1.483 1.4652 1.4765 1.4732 1.5659 1.104 1.1015 1.1084 1.1155 1.1056 1.1149 1.1041 1.1046 1.1147 1.1093 1.1038 1.1175 1.1076 1.118 1.1042 1.1078 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 2 2 3 1 1 5 1 1 6 1 1 9 2 2 2 6 6 11 3 3 3 5 5 13 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 5 7 7 6 8 8 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 91.9889 94.5474 98.1027 105.5911 115.2539 115.1428 112.7917 122.9598 117.7476 114.2826 116.122 114.116 108.8561 109.8722 107.5767 111.814 109.0479 109.573 106.5678 111.6308 109.623 109.9116 111.4262 107.7209 109.1587 114.4054 109.4014 108.0419 107.7609 107.8662 110.0893 112.2615 111.4508 107.8347 107.5179 107.4907 109.1494 113.9588 109.1403 108.9787 107.8678 107.5709 114.0711 109.0216 109.1658 108.9115 107.5322 107.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 7 7 7 1 1 1 5 5 5 1 1 1 8 8 8 1 1 1 6 6 6 1 1 1 10 10 10 1 1 1 9 9 9 2 2 2 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 5 7 5 7 6 8 6 8 9 10 9 10 6 11 12 6 11 12 15 16 17 15 16 17 5 13 14 5 13 14 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 3 13 14 3 13 14 3 13 29.1987 -99.0697 -69.0946 162.6371 -10.8869 140.0796 83.9934 -125.04 -73.4319 150.4751 -166.0966 57.8105 -40.0153 -162.7651 78.0151 88.3193 -34.4305 -153.6503 -168.7196 70.1033 -51.0266 67.9359 -53.2412 -174.3711 -10.1325 -130.1467 110.5776 -162.7377 77.2481 -42.0276 19.7561 -100.3824 138.9693 169.3874 49.2489 -71.3993 44.8388 -77.2363 162.5049 -178.1769 59.748 -60.5108 78.0781 -43.8925 -161.6199 -58.0868 -180.0574 62.2152 32.4428 153.5611 -87.1041 154.0168 -84.8649 34.47 -84.6548 36.4635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 145.058061 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26PNNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.728609 0.000000 1.714953 2.590754 0.000000 1.700494 2.731260 2.715027 0.000000 2.569222 1.479468 2.397662 3.485030 0.000000 2.570153 2.434290 1.471143 3.737552 1.535613 0.000000 2.687114 1.463510 3.603254 3.940842 2.423355 3.222855 0.000000 2.711419 3.860211 1.456277 3.718658 3.707167 2.422565 4.589909 0.000000 2.668211 3.169075 4.043632 1.463934 4.230703 4.860784 4.130336 5.084404 0.000000 2.668145 4.078034 3.247190 1.463760 4.692594 4.570220 5.221606 3.770340 2.398197 0.000000 3.535328 2.158158 3.363696 4.522591 1.096657 2.189298 2.525792 4.536287 5.116456 5.774610 0.000000 3.009989 2.105439 2.769229 3.385162 1.098994 2.167767 3.298033 4.167489 4.098503 4.565554 1.759160 0.000000 3.516051 3.377833 2.124289 4.423189 2.177932 1.095586 4.222873 2.824736 5.616793 5.121360 2.624913 2.418298 0.000000 3.023989 2.830989 2.137077 4.480586 2.167677 1.098900 3.114899 2.596547 5.528817 5.289882 2.441437 3.060713 1.778688 0.000000 3.647894 2.109610 4.423411 4.726749 2.690831 3.770999 1.096290 5.493703 4.771363 6.095193 2.377337 3.452366 4.628485 3.666466 0.000000 2.957929 2.144982 3.523188 4.492151 2.710832 3.025072 1.096873 4.226310 4.916778 5.614365 2.719599 3.758065 4.023695 2.555435 1.774795 0.000000 2.923752 2.118349 4.209900 4.005647 3.385720 4.127936 1.096736 5.098234 3.898339 5.223600 3.590966 4.149668 5.175316 4.022761 1.754083 1.777324 0.000000 2.958222 4.431071 2.116674 3.595415 4.502094 3.383386 5.227535 1.096150 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4.340090 2.912838 5.428861 1.109344 5.855593 4.111229 5.133149 4.678947 2.934106 3.134836 6.333704 5.018461 5.905012 1.785647 1.793479 0.000000 2.857486 2.723850 4.309161 2.113704 3.562946 4.628058 3.785150 5.612705 1.103821 3.413799 4.267619 3.204852 5.194348 5.469266 4.114483 4.754695 3.765362 5.655380 6.265547 6.270547 0.000000 3.214235 3.983134 4.693555 2.183813 4.811713 5.460378 5.061031 5.722066 1.117529 2.807032 5.714937 4.414995 5.943569 6.370310 5.631582 5.886702 4.847620 5.467733 6.554160 6.287841 1.808213 0.000000 3.743519 3.989792 4.807951 2.116394 4.322843 5.162784 5.303134 6.052822 1.107553 2.734752 5.128340 3.570601 5.391825 6.189561 5.655324 6.157642 5.427751 6.097894 6.911695 6.438719 1.787540 1.795229 0.000000 3.254372 4.704025 3.824990 2.182600 5.017768 4.907855 5.957466 4.398236 2.795894 1.118021 6.109015 4.615281 5.081754 5.869153 6.772553 6.398779 5.990470 4.058842 5.460387 4.578116 3.808696 2.665861 3.141376 0.000000 2.886130 4.137949 2.575067 2.109466 3.975969 3.491937 5.439274 3.154881 3.413977 1.104208 5.048803 3.630682 3.449352 4.464924 6.244456 5.665868 5.772733 3.214590 4.242841 3.106391 4.215868 3.808921 3.728842 1.808171 0.000000 3.758953 4.654885 3.982316 2.114008 4.512932 4.573135 6.100632 4.860954 2.747848 1.107808 5.515056 3.781492 4.444329 5.664745 6.716852 6.596956 6.401360 4.919933 5.908762 4.850628 3.729353 3.181166 2.540233 1.795388 1.789191 0.000000 1.3512489 1.0632485 0.7736480 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4527 LenP2D= 15214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.770036868171 -742.834750871365 -0.064714003194 -743.013009036455 -0.178258165090 -743.018264497896 -0.005255461441 -743.023305390090 -0.005040892194 -743.023322457364 -0.000017067274 -743.023339491249 -0.000017033885 -743.023464092374 -0.000124601125 -743.023464252020 -0.000000159646 -743.023464327306 -0.000000075286 -743.023464369654 -0.000000042347 -743.023464377109 -0.000000007455 -743.023464377191 -0.000000000082 -743.023464377195 -0.000000000005 -743.023464377199 -0.000000000004 -743.023464377 15 7.408972003330e+02 -3.177327445951e+03 9.779957878311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 2818572288 MDV= 2769779542 LenX= 2769779542 LenY= 2769759501 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50587958e-01 1.57482725e-01 2.26608601e-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 15 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016069093 -0.008883422 0.091868542 -0.018318990 -0.015473875 -0.016580677 -0.021293817 0.023736894 -0.021983975 0.040578152 -0.006133294 -0.042789085 -0.002180549 0.002247898 -0.024231177 -0.004970511 -0.002382849 -0.016658449 0.002441156 -0.011956357 0.008589647 0.006348176 0.010362676 0.000671404 -0.001483307 -0.009399587 -0.007061726 -0.002047375 0.008653800 -0.007099445 -0.002675159 -0.004648424 0.003308648 0.002531806 0.001918879 -0.003995120 -0.003115023 0.004319813 -0.004513601 -0.007553240 0.001860196 0.009170065 -0.002236310 -0.003470238 -0.004667577 -0.007500696 0.004141284 0.007294217 0.003498190 0.000522858 0.003591201 0.004544633 0.000849616 0.001732041 -0.006129906 -0.000430473 0.010370329 -0.002873385 0.003229120 -0.004422580 -0.006800032 -0.000940806 0.000451675 0.005401731 -0.003654357 0.012196813 0.004608556 0.003583915 -0.003494434 0.005330433 0.001788076 0.012641435 -0.005595869 0.003696877 -0.000735043 0.003422241 -0.003538219 -0.003653128 0.091868542 0.014937935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.059910369861 -743.059955463646 -0.000045093785 -743.059952579962 0.000002883683 -743.059956854537 -0.000004274574 -743.059956911035 -0.000000056499 -743.059956923366 -0.000000012330 -743.059956923507 -0.000000000141 -743.059956923529 -0.000000000022 -743.059956923531 -0.000000000002 -743.059956924 9 7.399123637118e+02 -3.151496007133e+03 9.659185541715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 2818572288 MDV= 2769779542 LenX= 2769779542 LenY= 2769759501 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= 9870 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 O O O O O O O O O O O O O O O O O O O O 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 -76.378463 -13.985304 -13.984405 -13.971648 -9.919735 -9.914896 -9.914247 -9.911520 -9.898537 -9.897304 -6.351612 -4.569754 -4.568071 -4.562589 -0.847680 -0.794762 -0.787344 -0.667291 -0.622072 -0.619328 -0.603138 -0.542482 -0.517567 -0.484546 -0.426780 -0.422662 -0.407031 -0.397265 -0.377810 -0.375036 -0.370810 -0.366300 -0.354886 -0.346643 -0.329587 -0.316825 -0.306780 -0.303418 -0.298793 -0.290447 -0.249009 -0.184836 -0.157884 -0.143761 -0.006922 0.021824 0.071015 0.084547 0.099700 0.105433 0.116044 0.118642 0.122547 0.127975 0.132666 0.145984 0.158085 0.160394 0.170115 0.177073 0.180801 0.187153 0.192455 0.195602 0.204485 0.214446 0.218855 0.222610 0.231411 0.242318 0.243752 0.254048 0.275131 0.284330 0.298278 0.306172 0.313535 0.340297 0.352659 0.356237 0.365058 0.372761 0.384497 0.386210 0.404825 0.412506 0.439690 0.462780 0.475510 0.528021 0.545236 0.605443 0.611912 0.634278 0.654466 0.702793 0.733559 0.763274 0.806523 0.833890 0.875008 0.885146 0.924601 0.931756 0.942780 0.974913 0.989751 1.011008 1.044169 1.054849 1.064399 1.087549 1.094308 1.098989 1.112022 1.123540 1.136186 1.146072 1.166220 1.178218 1.197643 1.262911 1.289867 1.382099 1.444933 1.482621 4.705008 4.765760 4.812243 6.458880 22.506665 22.540258 22.542442 22.576141 22.604584 22.638347 31.491116 31.513725 31.539449 166.853346 106.131353 22.049395 22.049394 22.049942 15.959671 15.959143 15.958254 15.958604 15.958602 15.958585 15.603507 14.667817 14.669329 14.677686 1.703231 1.794626 1.866675 1.485329 1.434046 1.622808 1.528116 1.544740 1.502628 1.664996 1.119348 1.149982 1.173023 1.200957 1.068506 1.159887 1.189644 1.205439 1.191681 1.084093 1.019253 1.343330 1.225508 1.390061 1.297249 1.527710 1.704748 1.681308 1.736566 1.689413 1.733097 1.708843 2.134661 1.423198 1.223396 1.180793 1.304236 1.374875 1.174093 1.225034 1.223390 1.229510 1.310087 0.985854 1.006410 1.283736 1.142842 1.294537 1.127629 1.226671 1.428501 1.404031 1.345369 1.423984 1.256657 1.562988 1.323463 1.294500 1.402721 1.374899 1.348524 1.467655 1.432205 1.631677 1.449718 2.247075 1.949674 2.143402 2.347886 2.120091 2.861025 1.760899 2.515438 2.158805 1.879497 2.451521 2.292831 2.265440 2.547208 2.183130 2.365188 2.411506 2.447145 2.476714 2.403378 2.702747 2.908222 2.981429 2.954312 3.011704 3.002365 2.881422 2.731298 2.703438 2.635835 2.898593 2.593855 2.576000 2.659217 2.613288 2.642939 2.698793 2.599111 2.593634 2.669966 2.714542 2.570255 2.728604 3.023938 3.988543 4.049041 3.531135 11.477454 11.477077 11.476936 25.546242 57.399471 57.388510 57.392405 57.399829 57.396297 57.384057 80.072058 80.070143 80.077528 431.583648 7.399123637118D+02 PT1234.800S 2017-07-11T15:47:58.000+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 P N N N C C C C C C H H H H H H H H H H H H H H H H 0.962769 -0.443624 -0.442788 -0.418712 -0.419640 -0.380987 -0.632155 -0.625933 -0.629008 -0.624726 0.224228 0.263660 0.242498 0.200201 0.229365 0.209407 0.243435 0.231323 0.211647 0.231702 0.262871 0.200042 0.226074 0.203910 0.243188 0.231255 0.00000 -9.91490 -9.91425 -9.91152 -9.89854 -9.89730 -6.35161 -4.56975 -4.56807 -4.56259 -0.84768 -0.79476 -0.78734 -0.66729 -0.62207 -0.61933 -0.60314 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74257 1.22676 0.96136 1.02055 1.03350 0.80393 1.82616 1.82199 1.83475 0.16807 0.16948 0.16512 0.49342 0.43784 0.61198 0.20433 0.12024 0.47570 1.15951 0.83083 0.82824 0.80874 0.98753 1.08225 0.90926 0.27305 0.36898 0.16784 1.15930 0.83115 0.80700 0.77336 1.05673 0.96564 1.01573 0.36547 0.22611 0.29480 1.15947 0.83094 0.82376 0.79594 0.99305 0.88997 1.10677 0.26354 0.10526 0.43679 1.17437 0.81418 0.73361 0.63354 0.93587 0.84698 0.83561 0.20785 0.10548 0.11674 1.17439 0.81427 0.73595 0.59452 0.86014 0.88208 0.86537 0.12728 0.10373 0.14668 1.17430 0.81441 0.73314 0.68055 0.86360 0.90977 0.89528 0.16403 0.19712 0.18850 1.17429 0.81445 0.73420 0.67437 0.93437 0.83146 0.90427 0.21095 0.12207 0.19076 1.17430 0.81441 0.73265 0.67919 0.89541 0.84105 0.93396 0.17391 0.13218 0.22718 1.17430 0.81441 0.73197 0.68129 0.90012 0.84375 0.92677 0.17476 0.13392 0.22425 0.51424 0.26883 0.51133 0.21070 0.51404 0.26225 0.51346 0.29185 0.51244 0.25528 0.51220 0.28408 0.51188 0.25596 0.51187 0.26695 0.51122 0.28470 0.51240 0.26497 0.50941 0.23795 0.50997 0.29571 0.51152 0.26675 0.51036 0.29757 0.50947 0.23838 0.51156 0.26567 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 P N N N C C C C C C H H H H H H H H H H H H H H H H 0.882257 -0.416234 -0.495289 -0.405494 -0.404230 -0.304421 -0.620692 -0.591190 -0.604238 -0.605533 0.216936 0.277968 0.223713 0.194696 0.232276 0.203716 0.232168 0.221185 0.204085 0.222633 0.252633 0.194324 0.221726 0.192072 0.252158 0.222773 0.00000 -4.70671575e-01 2.80298366e-01 1.67886665e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1963 0.7124 0.0427 1.3931 -65.9605 -69.0111 -70.5151 0.7461 -0.4177 0.0759 2.5351 -0.5155 -2.0196 0.7461 -0.4177 0.0759 -13.6981 10.7890 -48.2546 -8.1062 -2.4509 -17.1066 -6.3292 1.8279 -9.8040 0.6791 -1142.1725 -864.9569 -406.6872 12.2080 49.8934 15.4964 -8.1863 51.1151 -7.8503 -329.2208 -251.9441 -201.7097 1.7837 16.9984 5.4480 0 -743.0599569 5.396E-9 7.105E-5 1.8847518,-0.3832609,-1.5014909,0.5547401,-0.3105293,0.0564659 C01 [X(C6H16N3P1)] -0.4706716 0.2802984 0.0167887 @ -0.000221386 0.000089461 0.000153494 0.000031184 0.000166365 -0.000101714 0.000121333 -0.000236547 0.000067538 -0.000006445 -0.000019369 -0.000269863 0.000097384 -0.000068439 0.000039217 -0.000069786 0.000049487 -0.000065594 -0.000097749 -0.000104449 0.000076719 -0.000043922 0.000135110 0.000026205 0.000089451 -0.000111261 0.000069809 0.000091711 0.000089260 0.000025883 -0.000008737 0.000006499 0.000006793 -0.000000137 -0.000018258 -0.000023990 0.000016590 -0.000002837 -0.000006390 0.000004955 -0.000003004 -0.000006882 0.000024699 0.000001710 -0.000002980 0.000003259 0.000000240 -0.000022027 0.000003191 0.000025123 0.000000638 -0.000004441 -0.000006088 -0.000010156 0.000009712 -0.000023969 -0.000030021 -0.000000283 -0.000022154 -0.000017445 -0.000010068 0.000006025 0.000011281 -0.000007089 0.000013914 0.000029569 -0.000005367 0.000023657 0.000023730 -0.000006788 0.000003450 0.000013944 -0.000004936 0.000009784 0.000001086 -0.000006335 -0.000003708 0.000011158 145.058061 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26PNNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138652 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H16N3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.058061 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26PNNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7476.inp" -scrdir="/scratch/" chk=000138652-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 000138652 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 31 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000345 0.000088 0.072221 0.020562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.6051565679 140 316 140 44 44 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 26 26 26 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 0 145.058061 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26PNNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.814407 0.000000 1.795606 2.596616 0.000000 1.842522 2.686459 2.748040 0.000000 2.644392 1.496919 2.444589 3.024138 0.000000 2.736199 2.491605 1.483045 3.404518 1.565935 0.000000 2.790895 1.483400 3.475249 4.074653 2.515579 3.288873 0.000000 2.869418 3.907874 1.465166 3.943369 3.804254 2.523778 4.479604 0.000000 2.795085 3.228169 4.113584 1.476507 3.860214 4.641795 4.469743 5.325235 0.000000 2.820509 4.015897 3.152017 1.473168 4.085709 4.013691 5.382802 3.969954 2.475430 0.000000 3.628656 2.140808 3.383179 4.069333 1.103989 2.226152 2.616015 4.613482 4.737437 5.163490 0.000000 2.960431 2.109462 2.888491 2.619144 1.101472 2.188887 3.388745 4.309558 3.357428 3.594258 1.801883 0.000000 3.562979 3.409934 2.154005 3.781012 2.205179 1.108360 4.329470 2.962667 5.068534 4.096570 2.735859 2.393342 0.000000 3.403849 2.995724 2.134234 4.408419 2.229968 1.115513 3.297051 2.685508 5.597360 5.046249 2.460854 3.094685 1.795966 0.000000 3.743092 2.121123 4.369919 4.747099 2.832872 3.890308 1.105553 5.448404 4.955692 6.125957 2.530891 3.616152 4.821807 3.851909 0.000000 3.158800 2.193224 3.344752 4.667121 2.806630 3.088471 1.114915 4.065843 5.310242 5.815639 2.815184 3.850422 4.155186 2.741060 1.796883 0.000000 2.917936 2.123118 3.995436 4.296032 3.451173 4.148893 1.104100 4.870854 4.482579 5.604210 3.681378 4.205379 5.217826 4.194979 1.784933 1.793708 0.000000 2.892219 4.301705 2.116301 4.011894 4.516650 3.449937 4.835092 1.104621 5.287784 3.916400 5.403149 4.967139 3.954610 3.674391 5.889339 4.511206 4.987642 0.000000 3.478350 4.186647 2.150994 4.814274 4.084746 2.768563 4.409012 1.114719 6.133551 5.020737 4.685678 4.802451 3.317323 2.456802 5.339469 3.740311 4.827844 1.793610 0.000000 3.713835 4.720824 2.136858 4.400460 4.340090 2.912838 5.428861 1.109344 5.855592 4.111228 5.133149 4.678947 2.934106 3.134836 6.333704 5.018461 5.905012 1.785646 1.793479 0.000000 2.857487 2.723850 4.309162 2.113704 3.562946 4.628058 3.785151 5.612705 1.103820 3.413799 4.267619 3.204852 5.194349 5.469267 4.114483 4.754695 3.765362 5.655380 6.265547 6.270547 0.000000 3.214235 3.983134 4.693556 2.183813 4.811713 5.460378 5.061032 5.722066 1.117529 2.807032 5.714937 4.414994 5.943569 6.370311 5.631582 5.886702 4.847620 5.467733 6.554161 6.287841 1.808212 0.000000 3.743518 3.989792 4.807951 2.116394 4.322842 5.162783 5.303134 6.052821 1.107553 2.734752 5.128339 3.570600 5.391825 6.189561 5.655324 6.157641 5.427750 6.097893 6.911695 6.438718 1.787539 1.795228 0.000000 3.254372 4.704024 3.824990 2.182599 5.017767 4.907854 5.957466 4.398236 2.795893 1.118021 6.109015 4.615280 5.081754 5.869153 6.772553 6.398778 5.990470 4.058841 5.460387 4.578116 3.808695 2.665861 3.141375 0.000000 2.886130 4.137949 2.575068 2.109466 3.975969 3.491937 5.439274 3.154881 3.413976 1.104207 5.048803 3.630681 3.449353 4.464924 6.244456 5.665868 5.772733 3.214590 4.242842 3.106392 4.215867 3.808921 3.728841 1.808171 0.000000 3.758953 4.654885 3.982316 2.114009 4.512932 4.573135 6.100633 4.860954 2.747848 1.107808 5.515056 3.781491 4.444330 5.664746 6.716852 6.596956 6.401360 4.919933 5.908763 4.850628 3.729353 3.181166 2.540233 1.795388 1.789191 0.000000 C6H16N3P 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 0 145.058061 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26PNNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3512489 1.0632487 0.7736480 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= 4656 NPrTT= 22412 LenC2= 4527 LenP2D= 15214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.796278492793 -742.827978993616 -0.031700500823 -743.039343240731 -0.211364247115 -743.052020565216 -0.012677324484 -743.059185424658 -0.007164859442 -743.059854923606 -0.000669498948 -743.059887402646 -0.000032479040 -743.059891246946 -0.000003844300 -743.059850486511 0.000040760436 -743.059850339935 0.000000146576 -743.059850767720 -0.000000427786 -743.059850837858 -0.000000070138 -743.059850840508 -0.000000002650 -743.059850840664 -0.000000000156 -743.059850840704 -0.000000000040 -743.059850840717 -0.000000000013 -743.059850841 16 7.399128891139e+02 -3.151497358833e+03 9.659194623104e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122528. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.21D-15 1.23D-09 XBig12= 1.49D+02 6.19D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.21D-15 1.23D-09 XBig12= 2.56D+01 1.34D+00. 78 vectors produced by pass 2 Test12= 5.21D-15 1.23D-09 XBig12= 4.72D-02 4.04D-02. 78 vectors produced by pass 3 Test12= 5.21D-15 1.23D-09 XBig12= 8.85D-06 3.88D-04. 36 vectors produced by pass 4 Test12= 5.21D-15 1.23D-09 XBig12= 2.76D-10 1.79D-06. 4 vectors produced by pass 5 Test12= 5.21D-15 1.23D-09 XBig12= 1.31D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.809 -0.095 109.719 1.226 0.227 92.347 196.141 0.876 180.097 1.062 0.041 158.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852.300S 2017-07-12T12:30:21.000+02:00 -76.37843 -13.98529 -13.98439 -13.97161 -9.91972 -9.91489 -9.91423 -9.91152 -9.89854 -9.89729 -6.35159 -4.56973 -4.56805 -4.56256 -0.84767 -0.79475 -0.78734 -0.66728 -0.62206 -0.61932 -0.60314 -0.54247 -0.51756 -0.48454 -0.42677 -0.42265 -0.40702 -0.39726 -0.37780 -0.37503 -0.37081 -0.36629 -0.35488 -0.34664 -0.32958 -0.31682 -0.30677 -0.30341 -0.29879 -0.29043 -0.24899 -0.18482 -0.15788 -0.14374 -0.00687 0.02189 0.07104 0.08457 0.09971 0.10546 0.11604 0.11865 0.12255 0.12799 0.13268 0.14600 0.15810 0.16044 0.17012 0.17707 0.18081 0.18716 0.19247 0.19561 0.20450 0.21446 0.21887 0.22262 0.23142 0.24235 0.24378 0.25407 0.27513 0.28435 0.29828 0.30619 0.31355 0.34031 0.35267 0.35625 0.36508 0.37280 0.38450 0.38621 0.40483 0.41253 0.43972 0.46285 0.47554 0.52815 0.54535 0.60551 0.61192 0.63429 0.65449 0.70284 0.73354 0.76331 0.80656 0.83392 0.87500 0.88514 0.92461 0.93177 0.94279 0.97491 0.98977 1.01106 1.04418 1.05485 1.06439 1.08753 1.09431 1.09901 1.11202 1.12354 1.13620 1.14608 1.16623 1.17822 1.19763 1.26293 1.28988 1.38213 1.44498 1.48265 4.70503 4.76579 4.81229 6.45890 22.50668 22.54026 22.54244 22.57615 22.60459 22.63836 31.49114 31.51373 31.53947 166.85337 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 P N N N C C C C C C H H H H H H H H H H H H H H H H 0.882716 -0.416500 -0.495542 -0.405601 -0.403910 -0.304224 -0.620605 -0.591158 -0.604251 -0.605641 0.216869 0.277881 0.223670 0.194639 0.232265 0.203700 0.232151 0.221158 0.204075 0.222620 0.252631 0.194292 0.221722 0.192079 0.252159 0.222803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P N N N C C C C C C 0.882716 -0.416500 -0.495542 -0.405601 0.090841 0.114085 0.047512 0.056695 0.064394 0.061400 0.00000 4.86202851e-01 2.45845566e-01 6.11769119e-02 1.23809026e+02 -9.50690978e-02 1.09719133e+02 1.22609940e+00 2.27297926e-01 9.23473300e+01 -22.6535 -15.5139 -0.0013 0.0009 0.0014 5.0211 54.0911 59.7209 68.7186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.5521 59.5277 68.4428 101.8290 141.2455 150.6241 177.3606 204.4409 228.5699 233.1145 266.4973 275.1331 310.7278 338.1286 381.4032 405.0283 479.6198 553.7452 559.0939 591.5992 624.7847 794.0280 876.3454 920.1603 960.0586 991.0276 1027.9093 1042.7330 1085.2869 1099.9020 1107.0743 1122.6822 1123.0984 1142.5127 1170.1991 1186.1317 1196.8311 1202.5696 1228.4803 1262.1217 1317.9090 1328.7136 1405.9371 1422.2238 1423.2106 1433.7228 1435.3087 1457.0153 1463.8891 1465.6195 1473.4840 1475.4866 1481.8695 1484.2768 1487.7424 1499.8617 2869.0642 2878.5076 2896.1198 2900.7124 2907.2391 2980.6591 2990.4746 2996.9241 3001.0318 3020.9926 3027.5124 3064.9136 3071.7457 3076.0004 3078.7787 3098.9074 2.3287 2.6983 2.4785 2.3409 1.8201 2.3560 1.0804 1.5523 1.4794 1.1303 2.2692 2.4605 2.8363 2.7493 3.0306 3.0042 6.3887 4.6654 5.5165 3.2395 6.8845 1.8223 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