Gaussian 09 GINC-KIMIK2029 CBGUSER 000040558 EM64L-G09RevD.01 7-May-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 220.10199999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.1,8.1,9.2,10.2,11.2,12.2/rA:28OOOON2N2N2N2N1N1CCCCCCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1;s2s11;s3s11;s4s12;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15399.inp" -scrdir="/scratch/" chk=000040558.chk nprocshared=4 mem=7GB #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 000040558 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 11 11 11 12 12 13 13 14 14 15 15 16 16 11 25 12 26 13 27 14 28 7 15 8 16 9 10 12 13 17 14 18 15 19 16 20 21 22 23 24 1.4272 0.972 1.4273 0.9722 1.4328 0.9719 1.4328 0.9726 1.2422 1.4685 1.2422 1.4686 1.1406 1.1407 1.5384 1.5437 1.0962 1.5436 1.0955 1.5288 1.0962 1.529 1.0953 1.096 1.0973 1.0961 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 14 7 8 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 15 4 4 4 12 12 16 5 5 5 13 13 21 6 6 6 14 14 23 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 25 26 27 28 15 16 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 23 24 23 24 24 107.9162 107.9031 107.5993 107.7629 115.6318 115.6251 108.6631 109.6848 107.2452 113.783 107.9139 109.3355 108.8452 109.6468 107.212 113.7188 108.1929 109.0159 107.956 107.2265 108.6158 114.0262 110.9862 107.8529 108.0451 107.221 108.2064 113.9923 110.7782 108.3957 108.8417 110.5076 109.0311 110.7049 109.3589 108.3698 108.9675 110.4824 109.0167 110.6454 109.3529 108.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 5 6 5 6 7 8 7 8 9 10 9 10 22 23 22 23 -1 -1 -2 -2 180.5211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5185 180.3008 179.6895 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 25 25 25 26 26 26 27 27 27 28 28 28 7 7 7 8 8 8 1 1 1 13 13 13 17 17 17 1 1 1 12 12 12 17 17 17 2 2 2 11 11 11 18 18 18 3 3 3 11 11 11 19 19 19 4 4 4 12 12 12 20 20 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 13 17 11 14 18 11 15 19 12 16 20 13 21 22 14 23 24 2 14 18 2 14 18 2 14 18 3 15 19 3 15 19 3 15 19 4 16 20 4 16 20 4 16 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 -70.0089 54.9447 173.5813 -69.7501 55.2204 173.4357 75.4314 -161.2988 -44.9947 -62.1919 61.0859 177.8133 178.5906 -59.6411 59.3677 179.0628 -59.1768 59.7817 65.7351 -56.8125 -178.0787 -56.7709 -179.3185 59.4154 -178.2858 59.1666 -62.0995 175.2755 56.243 -65.7961 -62.7821 178.1853 56.1462 57.9391 -61.0934 176.8675 175.2582 56.1921 -66.3774 -62.6365 178.2974 55.7279 58.1692 -60.8969 176.5336 -60.2514 178.1004 58.7667 59.1944 -62.4538 178.2124 -177.0583 61.2935 -58.0403 -60.609 177.7296 58.4626 58.9239 -62.7375 177.9956 -177.2118 61.1268 -58.1402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6363 LenP2D= 21112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00180 0.00237 0.00361 0.00373 0.00469 0.00551 0.00771 0.01074 0.01407 0.02911 0.04078 0.04264 0.04349 0.04412 0.04619 0.04654 0.04853 0.05220 0.05515 0.05579 0.05746 0.05894 0.05928 0.06327 0.07451 0.07508 0.07885 0.08205 0.08946 0.10719 0.11711 0.11813 0.13203 0.14056 0.15717 0.16240 0.16602 0.16898 0.17195 0.18268 0.18665 0.20069 0.20465 0.21564 0.22129 0.22824 0.23877 0.24989 0.25847 0.26588 0.28487 0.29818 0.30290 0.32583 0.33465 0.33984 0.34067 0.34102 0.34166 0.34247 0.34490 0.34554 0.35750 0.37077 0.37931 0.40631 0.41774 0.44523 0.47167 0.51663 0.53011 0.53575 0.54801 0.86047 0.87406 1.16996 1.41465 RFO step: Lambda=-6.90647193D-08. 1 2 3 0.00175728 0.00000460 0.00000000 0.00000200 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.81006 1.86765 2.80880 1.89013 2.75566 1.89846 2.77168 1.88364 2.40066 2.82345 2.38750 2.84846 2.24181 2.24301 2.91728 2.92691 2.09178 2.92856 2.08118 2.93742 2.10778 2.90682 2.08626 2.08578 2.09171 2.08999 2.09104 1.92648 1.82782 1.90372 1.86092 2.06509 2.08191 1.79145 1.93682 1.91591 1.99427 1.90634 1.91515 1.88284 1.93059 1.85206 1.95071 1.93024 1.91473 1.98654 1.90143 1.87298 1.98328 1.87148 1.83869 1.91018 1.93072 1.84442 1.94709 1.91086 1.91774 1.98548 1.84335 1.92644 1.92871 1.87922 1.89960 1.83442 1.94247 1.91724 1.92231 1.92174 1.92391 3.30920 3.27810 3.02686 3.05418 -2.92640 -0.78875 1.33123 -0.81401 1.32444 -2.88309 -0.21885 2.01413 -2.28659 -1.40698 0.74527 2.82010 1.38702 -2.77797 -0.72749 -3.03851 -0.95794 1.17776 0.86649 -1.25956 2.88486 -1.23188 2.92526 0.78649 2.89892 0.77287 -1.36589 -1.23242 2.86058 0.83619 0.78272 -1.40747 2.85133 2.93035 0.74015 -1.28424 3.13379 0.99124 -1.13534 -1.05108 3.08957 0.96298 1.09652 -1.04602 3.11058 -1.05879 -3.12872 1.08188 1.17603 -0.89391 -2.96649 -3.06358 1.14967 -0.92292 -0.87820 -2.97221 1.18567 1.25254 -0.84146 -2.96676 -2.90804 1.28115 -0.84416 -0.00006 -0.00001 0.00006 0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00009 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00001 -0.00004 -0.00011 -0.00001 0.00002 0.00003 0.00003 -0.00008 0.00009 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00015 0.00000 0.00003 -0.00004 0.00007 0.00000 0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00018 0.00024 -0.00006 -0.00006 0.00000 0.00005 0.00003 0.00003 0.00012 0.00003 -0.00001 -0.00017 0.00007 -0.00004 -0.00011 -0.00005 0.00007 0.00006 0.00013 -0.00017 0.00005 -0.00005 -0.00004 0.00009 0.00003 -0.00007 0.00007 0.00001 -0.00007 0.00003 -0.00026 0.00010 0.00012 0.00008 -0.00013 0.00011 0.00003 0.00013 -0.00016 0.00008 0.00003 -0.00010 0.00002 0.00011 0.00042 0.00037 -0.00184 -0.00177 -0.00189 -0.00050 -0.00054 -0.00055 0.00017 0.00006 0.00011 -0.00079 -0.00081 -0.00077 0.00119 0.00120 0.00145 0.00284 0.00303 0.00288 0.00026 0.00029 0.00019 0.00019 0.00022 0.00012 0.00040 0.00043 0.00034 -0.00002 0.00015 0.00009 0.00006 0.00022 0.00017 -0.00007 0.00009 0.00004 -0.00002 0.00003 0.00004 0.00000 0.00006 0.00006 0.00010 0.00016 0.00016 -0.00012 -0.00013 -0.00023 -0.00013 -0.00014 -0.00023 -0.00014 -0.00015 -0.00025 0.00086 0.00064 0.00070 0.00086 0.00064 0.00070 0.00080 0.00058 0.00064 -0.00009 -0.00001 0.00008 0.00010 -0.00005 -0.00003 -0.00003 0.00000 -0.00005 0.00007 -0.00002 0.00001 0.00000 -0.00002 0.00007 -0.00012 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00019 -0.00018 -0.00010 -0.00004 0.00005 -0.00004 -0.00002 -0.00001 0.00011 0.00002 -0.00006 0.00002 0.00005 0.00008 -0.00006 -0.00008 0.00000 -0.00015 0.00027 -0.00022 0.00026 -0.00004 -0.00017 -0.00005 0.00002 -0.00006 0.00001 0.00006 0.00002 0.00005 0.00000 -0.00011 0.00003 -0.00008 0.00010 0.00004 0.00006 -0.00006 -0.00004 0.00001 -0.00001 -0.00002 0.00006 0.00005 0.00030 0.00081 0.00090 0.00081 0.00030 0.00027 0.00034 -0.00277 -0.00231 -0.00249 -0.00036 -0.00036 -0.00037 0.00026 0.00034 0.00040 0.00218 0.00220 0.00218 -0.00006 -0.00010 0.00000 -0.00007 -0.00010 -0.00001 -0.00008 -0.00012 -0.00002 0.00169 0.00122 0.00131 0.00170 0.00122 0.00131 0.00176 0.00128 0.00137 0.00018 0.00019 0.00012 0.00020 0.00021 0.00013 0.00005 0.00006 -0.00001 0.00064 0.00058 0.00049 0.00087 0.00081 0.00071 0.00086 0.00079 0.00070 -0.00002 -0.00010 -0.00006 -0.00006 -0.00014 -0.00010 0.00003 -0.00004 0.00000 -0.00023 -0.00002 0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00003 -0.00013 0.00016 -0.00003 -0.00003 0.00002 -0.00001 0.00007 0.00003 0.00001 0.00002 -0.00005 0.00011 -0.00002 0.00010 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00016 0.00004 -0.00024 -0.00015 -0.00004 0.00010 -0.00002 0.00001 0.00011 0.00015 0.00001 -0.00024 0.00008 0.00001 -0.00003 -0.00010 -0.00002 0.00006 -0.00002 0.00010 -0.00017 0.00021 -0.00007 -0.00008 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00005 -0.00020 0.00010 0.00002 0.00011 -0.00021 0.00021 0.00007 0.00019 -0.00022 0.00005 0.00003 -0.00012 -0.00001 0.00017 0.00047 0.00067 -0.00103 -0.00087 -0.00108 -0.00020 -0.00027 -0.00021 -0.00260 -0.00225 -0.00238 -0.00115 -0.00117 -0.00114 0.00145 0.00154 0.00185 0.00503 0.00523 0.00506 0.00020 0.00019 0.00020 0.00012 0.00011 0.00012 0.00032 0.00032 0.00032 0.00167 0.00137 0.00140 0.00175 0.00145 0.00148 0.00168 0.00138 0.00141 0.00016 0.00022 0.00016 0.00020 0.00026 0.00020 0.00016 0.00022 0.00015 0.00052 0.00045 0.00026 0.00074 0.00067 0.00048 0.00071 0.00064 0.00045 0.00084 0.00054 0.00064 0.00080 0.00050 0.00060 0.00084 0.00054 0.00063 2.80983 1.86762 2.80884 1.89011 2.75560 1.89845 2.77168 1.88367 2.40054 2.82361 2.38747 2.84842 2.24183 2.24300 2.91735 2.92695 2.09179 2.92858 2.08113 2.93753 2.10777 2.90692 2.08626 2.08575 2.09168 2.08999 2.09105 1.92664 1.82786 1.90347 1.86076 2.06505 2.08201 1.79143 1.93683 1.91603 1.99441 1.90634 1.91491 1.88292 1.93060 1.85203 1.95060 1.93023 1.91479 1.98653 1.90153 1.87281 1.98349 1.87141 1.83861 1.91016 1.93067 1.84443 1.94711 1.91085 1.91779 1.98527 1.84346 1.92646 1.92882 1.87901 1.89981 1.83449 1.94266 1.91702 1.92236 1.92178 1.92380 3.30919 3.27827 3.02733 3.05485 -2.92744 -0.78961 1.33015 -0.81421 1.32417 -2.88330 -0.22145 2.01188 -2.28898 -1.40813 0.74410 2.81896 1.38847 -2.77643 -0.72564 -3.03349 -0.95271 1.18281 0.86669 -1.25936 2.88506 -1.23176 2.92537 0.78661 2.89924 0.77319 -1.36557 -1.23075 2.86194 0.83759 0.78448 -1.40602 2.85281 2.93203 0.74153 -1.28283 3.13395 0.99147 -1.13519 -1.05087 3.08983 0.96318 1.09668 -1.04580 3.11073 -1.05827 -3.12828 1.08213 1.17677 -0.89324 -2.96601 -3.06287 1.15031 -0.92247 -0.87737 -2.97166 1.18631 1.25334 -0.84096 -2.96617 -2.90720 1.28169 -0.84352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.006912 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762876e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 11 11 11 12 12 13 13 14 14 15 15 16 16 11 25 12 26 13 27 14 28 7 15 8 16 9 10 12 13 17 14 18 15 19 16 20 21 22 23 24 1.487 0.9883 1.4864 1.0002 1.4582 1.0046 1.4667 0.9968 1.2704 1.4941 1.2634 1.5073 1.1863 1.1869 1.5438 1.5489 1.1069 1.5497 1.1013 1.5544 1.1154 1.5382 1.104 1.1037 1.1069 1.106 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 11 12 13 14 7 8 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 15 4 4 4 12 12 16 5 5 5 13 13 21 6 6 6 14 14 23 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 25 26 27 28 15 16 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 23 24 23 24 24 110.3794 104.7262 109.0749 106.6228 118.3211 119.2849 102.6423 110.9716 109.7737 114.2631 109.225 109.7301 107.8788 110.6144 106.1152 111.7674 110.5947 109.7061 113.8206 108.9437 107.314 113.6336 107.228 105.3493 109.445 110.6221 105.6777 111.5602 109.4841 109.8786 113.7594 105.6164 110.3771 110.5067 107.6711 108.8393 105.1045 111.2955 109.8495 110.1403 110.1078 110.2322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 5 6 5 7 8 7 9 10 9 22 23 22 -1 -1 -2 189.603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.8213 173.4264 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 25 25 25 26 26 26 27 27 27 28 28 28 7 7 7 8 8 8 1 1 1 13 13 13 17 17 17 1 1 1 12 12 12 17 17 17 2 2 2 11 11 11 18 18 18 3 3 3 11 11 11 19 19 19 4 4 4 12 12 12 20 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 13 17 11 14 18 11 15 19 12 16 20 13 21 22 14 23 24 2 14 18 2 14 18 2 14 18 3 15 19 3 15 19 3 15 19 4 16 20 4 16 20 4 16 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 -167.6705 -45.1918 76.2739 -46.6393 75.8849 -165.1892 -12.5392 115.401 -131.0122 -80.6142 42.7008 161.5801 79.4702 -159.1658 -41.6821 -174.094 -54.8858 67.4804 49.6463 -72.1672 165.2905 -70.5815 167.605 45.0628 166.0958 44.2823 -78.2599 -70.6123 163.8989 47.9099 44.8468 -80.642 163.369 167.8965 42.4077 -73.5813 179.5528 56.7941 -65.0504 -60.2223 177.0191 55.1746 62.826 -59.9326 178.2229 -60.6642 -179.2627 61.9871 67.3813 -51.2172 -169.9674 -175.5305 65.871 -52.8792 -50.3173 -170.2949 67.9342 71.7655 -48.2121 -169.983 -166.6182 73.4042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.10199999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.1,8.1,9.2,10.2,11.2,12.2/rA:28OOOON2N2N2N2N1N1CCCCCCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1;s2s11;s3s11;s4s12;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860833 0.000000 3.660022 3.495636 0.000000 3.491335 3.660694 4.608129 0.000000 3.466986 5.178994 2.794440 5.227783 0.000000 5.175841 3.462107 5.228177 2.800717 7.004138 0.000000 4.399321 6.353791 3.934743 6.288495 1.242214 8.212561 0.000000 6.348675 4.389541 6.287029 3.942971 8.211616 1.242186 9.426753 0.000000 5.369057 7.454010 5.025495 7.309858 2.382794 9.328230 1.140610 10.546335 0.000000 7.447760 5.356682 7.307275 5.034728 9.326729 2.382832 10.545747 1.140676 11.667651 0.000000 1.427193 2.412947 2.408184 2.978059 2.972790 4.403619 4.139317 5.610252 5.241814 6.729967 0.000000 2.410158 1.427254 2.978994 2.409602 4.404023 2.972193 5.612284 4.136505 6.732873 5.237965 1.538429 0.000000 2.429815 2.933165 1.432751 4.397873 2.437983 5.384947 3.582685 6.516996 4.680536 7.585992 1.543667 2.581682 0.000000 2.928717 2.429284 4.397689 1.432843 5.384756 2.440190 6.519356 3.584424 7.589902 4.682121 2.580723 1.543649 3.965340 0.000000 2.945519 4.343185 2.384809 5.396880 1.468501 6.797289 2.297353 7.966531 3.300267 9.056400 2.577171 3.952951 1.528786 5.157523 0.000000 4.339164 2.943786 5.397531 2.384975 6.796832 1.468648 7.968212 2.297375 9.059442 3.300309 3.952230 2.576842 5.158177 1.529002 6.492347 0.000000 2.041115 3.344973 2.635426 2.622644 2.645503 4.546362 3.771456 5.785155 4.853859 6.923242 1.096199 2.146128 2.169126 2.794077 2.831877 4.226563 0.000000 3.344630 2.040210 2.631005 2.633769 4.551457 2.637688 5.790399 3.762179 6.928476 4.844044 2.149235 1.095481 2.801316 2.164467 4.233852 2.824650 2.464355 0.000000 2.750911 2.602110 2.063300 4.994508 3.374656 5.575790 4.405954 6.615896 5.435673 7.624179 2.190136 2.821467 1.096217 4.266718 2.136923 5.283411 3.085138 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-0.23109 0.42160 0.19865 0.03583 -0.15027 -0.28020 0.33054 0.21276 0.13472 -0.06709 0.02051 -0.05888 -0.01434 0.02740 0.19362 0.02945 -0.21183 0.12135 -0.16231 -0.29574 -0.00482 -0.01182 -0.01378 -0.01277 -0.01489 -0.00920 -0.02700 0.00592 -0.00986 0.01970 -0.00050 0.00266 -0.02319 -0.02053 0.00753 -0.02264 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85948 0.94431 0.91101 1.33268 1.15507 0.97461 0.52708 0.39545 0.18123 1.13228 0.85951 0.94166 0.90586 1.33390 1.15749 0.97659 0.52698 0.40142 0.18491 1.13231 0.85947 0.94438 0.91585 1.12661 1.21471 1.11774 0.33922 0.40577 0.36665 1.13228 0.85952 0.94239 0.90797 1.33068 1.17038 0.96550 0.51356 0.41148 0.18708 1.15968 0.83042 0.87713 0.76278 0.85735 1.04249 1.02268 0.02408 0.23291 0.21370 1.15964 0.83048 0.87207 0.74532 0.85930 1.04480 1.03034 0.05662 0.24677 0.23271 1.15942 0.83071 0.89721 0.44603 1.01936 1.02495 1.01315 0.07931 0.27850 0.29482 1.15942 0.83071 0.89757 0.44491 1.01929 1.02554 1.01154 0.08209 0.27393 0.29292 1.16038 0.82965 0.94958 0.77309 0.93313 0.92952 0.84871 0.17634 0.23090 0.20560 1.16041 0.82961 0.95324 0.77849 0.93463 0.92757 0.84055 0.17124 0.22407 0.19658 1.17438 0.81396 0.74085 0.56023 0.88570 0.85955 0.83203 0.01792 0.10430 0.14786 1.17439 0.81396 0.73976 0.58267 0.90447 0.85870 0.81101 0.04053 0.14573 0.19558 1.17439 0.81401 0.74409 0.56652 0.89571 0.87107 0.80525 0.04753 0.13732 0.09843 1.17439 0.81399 0.74286 0.56286 0.88004 0.87338 0.81701 0.00955 0.13835 0.12868 1.17429 0.81412 0.74075 0.64811 0.90849 0.91046 0.83748 0.10684 0.15485 0.11017 1.17430 0.81412 0.74066 0.64470 0.91767 0.90485 0.83285 0.11482 0.16494 0.10768 0.51171 0.17189 0.52002 0.20572 0.52129 0.23604 0.51815 0.20954 0.51425 0.25268 0.51478 0.23299 0.51483 0.25105 0.51408 0.22037 0.50288 0.18614 0.49915 0.17677 0.49842 0.14744 0.49049 0.15485 -2.2947 1.6839 4.8684 5.6393 -119.3491 -100.7078 -85.2917 11.6123 4.3388 0.0723 -17.5663 1.0751 16.4912 11.6123 4.3388 0.0723 -26.3100 17.9862 10.8750 -0.1335 -4.3744 61.9024 -7.6317 -5.5242 -5.0134 11.9708 -7565.4192 -613.3920 -432.2503 347.4724 31.5147 -39.2110 -14.8595 8.2656 5.8174 -1092.1585 -1064.5648 -197.9257 6.0577 2.0055 -1.9425 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 0 220.10199999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.1,8.1,9.2,10.2,11.2,12.2/rA:28OOOON2N2N2N2N1N1CCCCCCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1;s2s11;s3s11;s4s12;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618477 0.000000 3.099474 2.776160 0.000000 3.676143 3.775790 5.185679 0.000000 4.601850 4.046638 2.973210 4.384926 0.000000 5.198226 3.673138 5.632495 2.727944 4.644567 0.000000 5.280761 4.223147 2.996702 5.332395 1.270376 5.033515 0.000000 6.352919 4.531205 6.532266 3.950442 5.472980 1.263412 5.648950 0.000000 6.168257 4.745313 3.617830 6.269595 2.445699 5.526653 1.186316 5.918795 0.000000 7.494380 5.520386 7.460619 5.104083 6.301681 2.443386 6.322939 1.186950 6.412784 0.000000 1.487019 2.449763 2.519875 2.968737 3.178721 4.409986 3.993749 5.590375 4.987356 6.719326 0.000000 2.366277 1.486355 2.963618 2.462981 3.229792 3.022417 3.810565 4.140416 4.618754 5.255834 1.543760 0.000000 2.501763 3.101306 1.458230 4.303826 2.553424 5.378682 3.179333 6.449081 4.152637 7.483209 1.548857 2.597548 0.000000 2.978317 2.496576 4.486747 1.466711 4.408660 2.417970 5.108634 3.613430 5.908823 4.793853 2.561104 1.549729 3.952801 0.000000 3.881766 4.155685 2.452417 4.568269 1.494104 5.516602 2.376373 6.516132 3.499942 7.465496 2.597205 3.351508 1.554414 4.599800 0.000000 4.304776 2.960198 5.381122 2.471155 5.156949 1.507339 5.609766 2.394024 6.178288 3.507874 3.926974 2.553392 5.145289 1.538225 5.689264 0.000000 2.133123 3.399262 3.448316 2.506851 3.344100 4.514620 4.403082 5.754593 5.504184 6.905025 1.106922 2.175737 2.186733 2.678617 2.720830 4.156043 0.000000 3.339764 2.081073 3.028738 2.735515 2.439866 2.681655 2.945164 3.696978 3.731659 4.733544 2.189100 1.101311 2.755524 2.183014 3.016019 2.795934 2.643237 0.000000 2.625795 3.930504 2.082942 4.989486 3.459794 6.379543 4.094701 7.491986 5.044013 8.552711 2.160181 3.508148 1.115391 4.718684 2.139666 6.028640 2.582366 3.820507 0.000000 2.611027 2.785126 4.824670 2.060386 5.234298 3.384510 5.956708 4.501489 6.775978 5.655542 2.763468 2.182159 4.271120 1.104004 5.168778 2.177117 2.890496 3.091335 4.836239 0.000000 4.084308 4.770556 3.413545 4.302586 2.082902 5.673688 3.214578 6.742591 4.380517 7.729845 2.794334 3.700904 2.199212 4.665000 1.103749 5.870227 2.461952 3.440177 2.513503 5.195260 0.000000 4.628979 4.935011 2.689951 5.673089 2.146916 6.530163 2.599106 7.468604 3.531340 8.361206 3.518486 4.336454 2.164709 5.661580 1.106888 6.723157 3.709135 3.993066 2.382672 6.189594 1.797912 0.000000 4.360728 2.517962 5.177861 3.421217 5.412410 2.169367 5.654106 2.712118 6.070507 3.661116 4.159959 2.711775 5.235333 2.181941 5.941517 1.105977 4.646950 3.005732 6.127999 2.608575 6.304418 6.894094 0.000000 4.930064 3.910989 6.391545 2.796903 6.155180 2.151552 6.675932 2.770259 7.261872 3.748681 4.728407 3.506771 6.068398 2.181942 6.633713 1.106533 4.817714 3.840957 6.875896 2.446784 6.704275 7.694602 1.814950 0.000000 0.988316 3.465827 3.269515 4.448316 4.981543 6.137802 5.676132 7.306198 6.587669 8.448045 2.052209 3.249445 2.598497 3.918206 3.994349 5.284727 2.519988 4.126422 2.287955 3.512817 4.142416 4.570844 5.344014 5.886709 0.000000 2.036727 1.000211 2.985230 4.047956 4.712217 4.395537 4.983496 5.307828 5.562489 6.328314 2.459058 1.991356 3.226926 2.753583 4.531766 3.421484 3.427564 2.867323 3.813305 2.637632 5.077469 5.268851 2.990973 4.200373 2.839066 0.000000 2.917967 1.871001 1.004622 4.836997 3.262505 4.982159 3.219080 5.825932 3.726007 6.742787 2.469993 2.423025 2.023170 3.913883 3.083835 4.629920 3.520228 2.578859 2.801841 4.258070 3.984236 3.533060 4.298426 5.647155 3.344733 2.195870 0.000000 4.440663 4.091839 5.438510 0.996781 4.144733 2.171662 5.032644 3.317374 5.904332 4.412623 3.508765 2.781238 4.638514 1.995313 4.631590 2.494903 3.092336 2.659201 5.446378 2.858635 4.388850 5.727380 3.496339 2.891943 5.227736 4.567286 5.084575 0.000000 0.6108188 0.3585700 0.2712363 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6598 LenP2D= 21933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.73D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -863.660572983611 -863.619123406408 0.041449577203 -863.478472301388 0.140651105020 -862.921529434502 0.556942866886 -863.931607497656 -1.010078063154 -863.660111339528 0.271496158128 -863.905352851585 -0.245241512057 -863.917482238605 -0.012129387020 -863.988827097855 -0.071344859250 -863.993673718224 -0.004846620369 -863.993954190916 -0.000280472693 -863.993968044534 -0.000013853618 -863.993699058708 0.000268985827 -863.993695410040 0.000003648668 -863.993699505487 -0.000004095447 -863.993699530784 -0.000000025297 -863.993699573811 -0.000000043027 -863.993699579546 -0.000000005735 -863.993699585193 -0.000000005647 -863.993699585271 -0.000000000078 -863.993699585309 -0.000000000038 -863.993699585 21 8.614324347755e+02 -4.277022829144e+03 1.424812339889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02791895e-01 6.62513505e-01 1.91535938e+00 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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008258056 -0.028003154 0.010609093 -0.010491096 0.030096415 0.010878085 0.008975760 0.009551084 -0.019933797 0.014776654 -0.027468027 -0.001606158 -0.020802152 -0.007679125 -0.012690945 0.025090913 0.004723562 -0.014755448 -0.070593572 0.023686743 0.015730870 0.064487729 -0.021572011 0.011929351 0.098779773 -0.030083533 -0.016718129 -0.094340147 0.029491791 -0.014485220 -0.001215624 -0.000784908 -0.014634103 0.005032436 -0.005130907 -0.011458719 0.001861349 -0.006973962 -0.001325275 -0.004394741 0.008383895 -0.009340137 -0.007769477 0.004615882 0.002832915 0.002309103 -0.001072632 0.017415382 0.004836673 -0.003275326 -0.001110341 -0.006046195 0.004530296 -0.002842505 -0.002496101 0.000612791 0.013413391 0.004775208 -0.005199175 0.002201852 -0.000824150 -0.004100402 0.007718381 0.000454742 0.008717932 0.001711317 -0.001890791 0.004535422 0.007686367 0.000115856 -0.008371771 0.001506574 0.002041700 0.008277909 0.018032386 -0.000932971 -0.007286800 0.016737813 -0.013461897 0.011127662 -0.002430272 -0.006537038 0.008650348 -0.015072728 0.098779773 0.021744327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.038146346013 -864.038170860453 -0.000024514441 -864.038170753527 0.000000106927 -864.038170608085 0.000000145442 -864.038171366642 -0.000000758557 -864.038171392947 -0.000000026305 -864.038171392952 -0.000000000005 -864.038171393100 -0.000000000148 -864.038171393164 -0.000000000064 -864.038171393 9 8.602056572512e+02 -4.344172521226e+03 1.459415877831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -18.796603 -18.791008 -18.773910 -18.760530 -14.172033 -14.157431 -14.089744 -14.074958 -14.072152 -14.058392 -9.980167 -9.979936 -9.974305 -9.971896 -9.966191 -9.962153 -1.058092 -1.043029 -0.978989 -0.949187 -0.942768 -0.932770 -0.915532 -0.901309 -0.743491 -0.730384 -0.693845 -0.636142 -0.594041 -0.568172 -0.512853 -0.506400 -0.493225 -0.479975 -0.474277 -0.465763 -0.457218 -0.456165 -0.447531 -0.438200 -0.420900 -0.415844 -0.405115 -0.394366 -0.392792 -0.390552 -0.369124 -0.365706 -0.354089 -0.327423 -0.323564 -0.299885 -0.292917 -0.278904 -0.270851 -0.262232 -0.250985 -0.238037 -0.234901 -0.228819 -0.215365 -0.095092 -0.080066 -0.055379 -0.042848 -0.000801 0.019540 0.040438 0.047307 0.064161 0.079536 0.087775 0.096532 0.107192 0.116430 0.120296 0.126017 0.136207 0.140901 0.143628 0.156070 0.160346 0.165106 0.167405 0.179985 0.195830 0.203247 0.217788 0.236700 0.246740 0.286960 0.290143 0.297305 0.309157 0.317563 0.320322 0.323951 0.329319 0.340584 0.351057 0.362126 0.367768 0.382730 0.392162 0.397001 0.410101 0.413281 0.427496 0.430575 0.438535 0.445834 0.460843 0.465849 0.480059 0.505510 0.526384 0.541710 0.547742 0.560404 0.566044 0.590176 0.605175 0.610758 0.647331 0.648826 0.667860 0.689009 0.695458 0.704920 0.723828 0.746882 0.779233 0.790800 0.809644 0.822871 0.843199 0.853393 0.861254 0.879415 0.903064 0.919208 0.935564 0.951720 0.975123 0.999051 1.003863 1.028748 1.053072 1.068409 1.078501 1.103672 1.111671 1.126320 1.145717 1.179836 1.225517 1.242628 1.258972 1.292505 1.348293 1.361738 1.418847 1.470566 1.498340 1.620794 1.711416 1.727538 1.777225 22.406840 22.493903 22.553486 22.604251 22.612206 22.647034 31.095972 31.118322 31.493691 31.503226 31.509197 31.529040 41.469070 41.493233 41.514483 41.529894 29.118502 29.118224 29.118285 29.118060 22.042282 22.042728 22.048619 22.048733 22.048198 22.048680 15.958901 15.958894 15.958518 15.957325 15.957283 15.957693 2.400038 2.394554 2.328173 2.480906 2.636020 2.532443 2.292393 2.267855 1.774571 1.709212 1.701033 1.756872 1.681664 1.580655 1.559411 1.615546 1.633169 1.533688 1.444759 1.594826 1.597967 1.571109 1.628266 1.703533 1.565931 1.663422 1.429888 1.603422 1.829807 2.002905 1.767834 1.524146 1.681008 2.155716 2.015080 2.209108 2.081234 1.927945 2.235194 1.921180 2.271406 2.152495 1.897115 2.242976 2.005426 2.304396 2.309575 2.349263 2.361640 1.841968 2.048718 2.039262 1.787678 1.730646 1.792881 1.577192 1.763553 1.769494 1.775593 1.941840 1.806203 1.905557 1.486232 1.947807 1.378400 1.595818 1.896375 2.116363 1.707661 2.140320 2.084422 1.958278 1.828653 2.284023 1.955813 1.468855 1.704173 2.162181 2.007909 1.805979 2.021165 1.897739 2.045168 1.885822 2.034915 1.813866 1.949970 1.948692 2.104734 1.984141 1.845881 1.775347 1.901017 2.130291 2.042397 1.838695 1.765439 1.906098 1.953366 2.052451 2.170017 1.988483 2.019038 2.314490 2.487562 2.220744 2.306576 2.449077 2.247139 2.301685 2.462066 3.628595 2.444917 2.766211 2.458678 2.826720 3.242805 2.996731 2.819426 2.845504 3.040770 3.122860 2.977443 2.932908 3.029468 2.940223 3.049703 2.990007 2.801174 3.144836 2.724413 3.029486 2.715211 2.809626 2.790220 2.717971 2.801614 2.905670 3.060892 3.211499 3.061753 3.420883 3.263579 3.324079 3.556712 3.978833 3.741555 4.000406 4.783366 4.884322 4.865017 5.011447 57.419440 57.412053 57.407168 57.391845 57.376319 57.383219 80.108261 80.106575 80.056393 80.047107 80.062735 80.052962 105.850857 105.846986 105.847865 105.846038 8.602056572512D+02 PT6072.600S Sun May 7 03:27:02 2017 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 O O O O N N N N N N C C C C C C H H H H H H H H H H H H -0.413217 -0.420605 -0.422714 -0.420842 -0.023206 -0.078041 -0.043460 -0.037912 -0.036898 -0.016387 -0.136776 -0.266803 -0.154325 -0.141117 -0.405557 -0.416609 0.316408 0.274262 0.242669 0.272313 0.233068 0.252224 0.234116 0.265555 0.310981 0.324079 0.354135 0.354659 0.00000 -14.15743 -14.08974 -14.07496 -14.07215 -14.05839 -9.98017 -9.97994 -9.97431 -9.97190 -9.96619 -9.96215 -1.05809 -1.04303 -0.97899 -0.94919 -0.94277 -0.93277 -0.91553 -0.90131 -0.74349 -0.73038 -0.69385 -0.63614 -0.59404 -0.56817 -0.51285 -0.50640 -0.49322 -0.47998 -0.47428 -0.46576 -0.45722 -0.45616 -0.44753 -0.43820 -0.42090 -0.41584 -0.40511 -0.39437 -0.39279 -0.39055 -0.36912 -0.36571 -0.35409 -0.32742 -0.32356 -0.29989 -0.29292 -0.27890 -0.27085 -0.26223 -0.25098 -0.23804 -0.23490 -0.22882 -0.21537 -0.09509 -0.08007 -0.05538 -0.04285 -0.00080 0.01954 0.04044 0.04731 0.06416 0.07954 0.08778 0.09653 0.10719 0.11643 0.12030 0.12602 0.13621 0.14090 0.14363 0.15607 0.16035 0.16511 0.16741 0.17998 0.19583 0.20325 0.21779 0.23670 0.24674 0.28696 0.29014 0.29730 0.30916 0.31756 0.32032 0.32395 0.32932 0.34058 0.35106 0.36213 0.36777 0.38273 0.39216 0.39700 0.41010 0.41328 0.42750 0.43057 0.43853 0.44583 0.46084 0.46585 0.48006 0.50551 0.52638 0.54171 0.54774 0.56040 0.56604 0.59018 0.60517 0.61076 0.64733 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85954 0.93683 0.92268 1.13519 1.33457 0.97626 0.41163 0.52770 0.25258 1.13235 0.85947 0.94183 0.93426 1.29630 1.06564 1.07277 0.51816 0.36203 0.28391 1.13231 0.85952 0.94082 0.91282 1.10987 1.01188 1.32743 0.31618 0.31150 0.53192 1.13235 0.85946 0.94531 0.91999 1.30616 1.07067 1.05978 0.51696 0.36366 0.27737 1.15979 0.83040 0.88264 0.79070 1.06706 0.86443 0.95307 0.30707 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0.50558 0.22987 0.51061 0.23272 0.48246 0.15908 0.46782 0.15966 0.46036 0.16899 0.47453 0.15851 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 O O O O N N N N N N C C C C C C H H H H H H H H H H H H -0.489291 -0.466738 -0.454250 -0.451704 -0.078834 -0.097763 0.044076 -0.019825 -0.059286 -0.039629 -0.121789 -0.182337 -0.083915 -0.133072 -0.438686 -0.419170 0.239117 0.316902 0.198987 0.273543 0.232020 0.241844 0.264548 0.256671 0.358459 0.372515 0.370647 0.366962 0.00000 2.28849489e-01 -8.87687830e-01 1.81704799e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5817 -2.2563 4.6185 5.1730 -86.1460 -108.2344 -98.4559 -6.7312 -0.2906 5.7018 11.4661 -10.6223 -0.8438 -6.7312 -0.2906 5.7018 61.1894 -53.1075 112.2932 -3.4119 -32.9593 62.4496 49.7057 -24.2637 12.3759 -4.3966 -2608.0654 -945.8789 -1742.5192 -351.7532 -403.7693 -435.2013 112.4949 -307.9275 107.4169 -630.7121 -871.6247 -471.2940 13.1364 -65.7824 -155.8476 0 -864.0381714 9.178E-9 3.45E-5 8.5247742,-7.8974476,-0.6273266,-5.0044806,-0.2160183,4.2391516 C01 [X(C6H12N6O4)] 0.2288495 -0.8876878 1.817048 @ 0.000060168 -0.000013876 -0.000057193 -0.000035646 0.000059637 -0.000041050 0.000038274 -0.000031455 0.000012647 0.000006058 -0.000008671 0.000013565 -0.000062744 0.000105989 -0.000085242 -0.000032020 -0.000019762 -0.000005616 0.000011592 -0.000097613 0.000032326 0.000000413 0.000038004 -0.000004459 -0.000009729 0.000023117 -0.000002788 0.000002066 -0.000006416 0.000026606 -0.000028092 0.000021310 0.000104768 -0.000006667 -0.000063255 -0.000048209 -0.000031035 0.000008663 -0.000070333 0.000018449 0.000006233 0.000004978 0.000097909 -0.000027390 0.000049909 0.000011196 0.000006437 -0.000013259 0.000008629 0.000005043 -0.000008737 -0.000005084 0.000004623 0.000014665 0.000019258 -0.000005007 0.000005264 0.000011291 -0.000007529 -0.000005346 -0.000012493 0.000008780 -0.000012370 -0.000028056 0.000021680 0.000008750 -0.000011428 -0.000006136 0.000009385 -0.000001227 -0.000000821 0.000001184 -0.000007992 -0.000011253 0.000007221 0.000010786 -0.000010939 0.000060527 -0.000013683 -0.000012754 0.000005982 -0.000010194 0.000013360 -0.000003173 220.10199999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.1,8.1,9.2,10.2,11.2,12.2/rA:28OOOON2N2N2N2N1N1CCCCCCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1;s2s11;s3s11;s4s12;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000040558 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H12N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.10199999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.1,8.1,9.2,10.2,11.2,12.2/rA:28OOOON2N2N2N2N1N1CCCCCCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1;s2s11;s3s11;s4s12;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16754.inp" -scrdir="/scratch/" chk=000040558-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040558 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000290 0.000082 0.099469 0.032097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.398864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.5128158690 184 432 184 61 61 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 28 28 28 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 0 220.10199999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.1,8.1,9.2,10.2,11.2,12.2/rA:28OOOON2N2N2N2N1N1CCCCCCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1;s2s11;s3s11;s4s12;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618477 0.000000 3.099474 2.776159 0.000000 3.676143 3.775789 5.185678 0.000000 4.601851 4.046638 2.973210 4.384925 0.000000 5.198227 3.673139 5.632495 2.727943 4.644567 0.000000 5.280761 4.223147 2.996703 5.332395 1.270377 5.033515 0.000000 6.352919 4.531205 6.532266 3.950441 5.472980 1.263411 5.648950 0.000000 6.168258 4.745314 3.617831 6.269595 2.445699 5.526654 1.186316 5.918796 0.000000 7.494380 5.520387 7.460619 5.104083 6.301681 2.443387 6.322939 1.186950 6.412784 0.000000 1.487020 2.449763 2.519874 2.968737 3.178721 4.409987 3.993749 5.590375 4.987356 6.719326 0.000000 2.366277 1.486355 2.963618 2.462981 3.229792 3.022417 3.810564 4.140416 4.618754 5.255835 1.543760 0.000000 2.501764 3.101306 1.458230 4.303826 2.553424 5.378682 3.179333 6.449081 4.152637 7.483209 1.548857 2.597548 0.000000 2.978317 2.496576 4.486746 1.466711 4.408660 2.417971 5.108635 3.613430 5.908824 4.793854 2.561104 1.549729 3.952801 0.000000 3.881767 4.155685 2.452418 4.568269 1.494105 5.516602 2.376373 6.516132 3.499943 7.465497 2.597205 3.351508 1.554413 4.599800 0.000000 4.304776 2.960198 5.381121 2.471154 5.156949 1.507338 5.609765 2.394024 6.178288 3.507875 3.926974 2.553392 5.145289 1.538225 5.689264 0.000000 2.133124 3.399262 3.448316 2.506851 3.344101 4.514620 4.403083 5.754593 5.504185 6.905026 1.106922 2.175737 2.186733 2.678617 2.720830 4.156043 0.000000 3.339764 2.081072 3.028737 2.735515 2.439866 2.681656 2.945164 3.696978 3.731660 4.733544 2.189100 1.101310 2.755523 2.183014 3.016019 2.795934 2.643238 0.000000 2.625795 3.930503 2.082942 4.989485 3.459794 6.379542 4.094701 7.491985 5.044013 8.552711 2.160181 3.508148 1.115391 4.718684 2.139666 6.028640 2.582366 3.820506 0.000000 2.611027 2.785125 4.824669 2.060386 5.234298 3.384510 5.956708 4.501488 6.775978 5.655542 2.763468 2.182159 4.271120 1.104003 5.168778 2.177117 2.890497 3.091335 4.836238 0.000000 4.084308 4.770555 3.413545 4.302586 2.082902 5.673688 3.214578 6.742591 4.380517 7.729846 2.794334 3.700903 2.199211 4.665000 1.103749 5.870226 2.461952 3.440177 2.513502 5.195260 0.000000 4.628979 4.935012 2.689952 5.673089 2.146916 6.530163 2.599106 7.468604 3.531340 8.361207 3.518486 4.336454 2.164709 5.661581 1.106888 6.723157 3.709135 3.993066 2.382672 6.189594 1.797912 0.000000 4.360728 2.517962 5.177861 3.421216 5.412409 2.169367 5.654106 2.712118 6.070507 3.661116 4.159959 2.711776 5.235333 2.181941 5.941517 1.105978 4.646950 3.005732 6.127999 2.608574 6.304418 6.894095 0.000000 4.930064 3.910989 6.391544 2.796903 6.155180 2.151552 6.675932 2.770258 7.261872 3.748681 4.728407 3.506771 6.068398 2.181943 6.633713 1.106533 4.817714 3.840958 6.875896 2.446784 6.704275 7.694603 1.814950 0.000000 0.988316 3.465826 3.269514 4.448316 4.981543 6.137802 5.676133 7.306198 6.587669 8.448046 2.052208 3.249445 2.598497 3.918205 3.994349 5.284726 2.519988 4.126422 2.287955 3.512817 4.142415 4.570844 5.344014 5.886709 0.000000 2.036728 1.000211 2.985230 4.047956 4.712218 4.395537 4.983497 5.307828 5.562490 6.328314 2.459059 1.991357 3.226927 2.753583 4.531767 3.421484 3.427564 2.867323 3.813305 2.637632 5.077470 5.268852 2.990974 4.200373 2.839066 0.000000 2.917968 1.871001 1.004622 4.836997 3.262506 4.982159 3.219080 5.825932 3.726007 6.742787 2.469993 2.423025 2.023170 3.913883 3.083835 4.629919 3.520228 2.578858 2.801842 4.258069 3.984235 3.533060 4.298426 5.647155 3.344733 2.195870 0.000000 4.440662 4.091838 5.438509 0.996780 4.144733 2.171662 5.032643 3.317374 5.904333 4.412624 3.508765 2.781238 4.638514 1.995313 4.631590 2.494903 3.092336 2.659201 5.446377 2.858635 4.388850 5.727380 3.496339 2.891944 5.227735 4.567286 5.084575 0.000000 C6H12N6O4 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 0 220.10199999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.1,8.1,9.2,10.2,11.2,12.2/rA:28OOOON2N2N2N2N1N1CCCCCCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1;s2s11;s3s11;s4s12;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6108188 0.3585700 0.2712363 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= 7260 NPrTT= 37500 LenC2= 6598 LenP2D= 21933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.73D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -863.731183078467 -863.628621866734 0.102561211732 -863.475405821558 0.153216045176 -862.985838203385 0.489567618173 -863.931522366364 -0.945684162979 -863.765382584412 0.166139781951 -863.971390481253 -0.206007896841 -863.956451290328 0.014939190925 -864.012609773756 -0.056158483427 -864.037358807607 -0.024749033851 -864.038093092605 -0.000734284998 -864.038161091585 -0.000067998980 -864.038165423924 -0.000004332340 -864.038158141597 0.000007282327 -864.038157441069 0.000000700528 -864.038158102242 -0.000000661173 -864.038158510271 -0.000000408028 -864.038158590627 -0.000000080356 -864.038158594855 -0.000000004228 -864.038158597884 -0.000000003029 -864.038158598027 -0.000000000143 -864.038158598067 -0.000000000041 -864.038158598 22 8.602058296633e+02 -4.344172670980e+03 1.459415866850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.62D-15 1.15D-09 XBig12= 2.54D+02 8.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.62D-15 1.15D-09 XBig12= 4.18D+02 7.63D+00. 84 vectors produced by pass 2 Test12= 8.62D-15 1.15D-09 XBig12= 2.74D+00 3.65D-01. 84 vectors produced by pass 3 Test12= 8.62D-15 1.15D-09 XBig12= 2.57D-03 5.82D-03. 65 vectors produced by pass 4 Test12= 8.62D-15 1.15D-09 XBig12= 4.37D-07 6.80D-05. 8 vectors produced by pass 5 Test12= 8.62D-15 1.15D-09 XBig12= 2.93D-11 5.61D-07. 2 vectors produced by pass 6 Test12= 8.62D-15 1.15D-09 XBig12= 2.94D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.865 24.581 142.461 -7.999 -16.915 99.702 223.523 84.569 318.902 -29.358 -99.918 227.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1565.700S Sun May 7 03:33:46 2017 -18.79660 -18.79102 -18.77392 -18.76053 -14.17203 -14.15742 -14.08975 -14.07495 -14.07215 -14.05837 -9.98018 -9.97993 -9.97430 -9.97191 -9.96619 -9.96214 -1.05809 -1.04302 -0.97900 -0.94919 -0.94277 -0.93277 -0.91553 -0.90130 -0.74349 -0.73038 -0.69385 -0.63614 -0.59404 -0.56818 -0.51285 -0.50640 -0.49322 -0.47998 -0.47428 -0.46576 -0.45722 -0.45616 -0.44753 -0.43821 -0.42090 -0.41585 -0.40511 -0.39436 -0.39279 -0.39055 -0.36912 -0.36571 -0.35410 -0.32743 -0.32357 -0.29989 -0.29292 -0.27891 -0.27086 -0.26223 -0.25099 -0.23804 -0.23490 -0.22882 -0.21535 -0.09509 -0.08006 -0.05538 -0.04284 -0.00081 0.01954 0.04044 0.04730 0.06416 0.07954 0.08778 0.09653 0.10719 0.11643 0.12030 0.12602 0.13621 0.14089 0.14362 0.15607 0.16035 0.16510 0.16740 0.17999 0.19583 0.20325 0.21779 0.23668 0.24674 0.28695 0.29012 0.29731 0.30916 0.31757 0.32033 0.32395 0.32933 0.34059 0.35108 0.36212 0.36777 0.38273 0.39218 0.39702 0.41010 0.41331 0.42750 0.43058 0.43854 0.44582 0.46086 0.46586 0.48007 0.50553 0.52638 0.54171 0.54776 0.56040 0.56606 0.59017 0.60518 0.61076 0.64732 0.64884 0.66786 0.68901 0.69546 0.70493 0.72383 0.74686 0.77924 0.79080 0.80964 0.82287 0.84320 0.85339 0.86126 0.87945 0.90307 0.91921 0.93556 0.95171 0.97512 0.99905 1.00387 1.02874 1.05307 1.06841 1.07847 1.10367 1.11166 1.12633 1.14573 1.17985 1.22552 1.24263 1.25897 1.29251 1.34829 1.36174 1.41884 1.47056 1.49835 1.62078 1.71142 1.72755 1.77721 22.40684 22.49391 22.55348 22.60425 22.61221 22.64703 31.09597 31.11834 31.49369 31.50325 31.50921 31.52904 41.46907 41.49322 41.51447 41.52990 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 O O O O N N N N N N C C C C C C H H H H H H H H H H H H -0.489186 -0.466684 -0.454313 -0.451711 -0.078868 -0.097743 0.044098 -0.019805 -0.059320 -0.039624 -0.122248 -0.182386 -0.083459 -0.132932 -0.438705 -0.419278 0.239174 0.316900 0.198947 0.273533 0.231960 0.241840 0.264539 0.256676 0.358447 0.372532 0.370656 0.366959 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 O O O O N N N N N N C C C C C C -0.130739 -0.094151 -0.083656 -0.084752 -0.078868 -0.097743 0.044098 -0.019805 -0.059320 -0.039624 0.116926 0.134514 0.115488 0.140601 0.035094 0.101937 0.00000 -5.51727810e-01 -1.89262294e+00 5.05734128e-01 1.28864670e+02 2.45805797e+01 1.42460970e+02 -7.99899434e+00 -1.69154283e+01 9.97019197e+01 -13.5880 -10.2535 -0.0009 -0.0007 -0.0006 3.5943 11.1231 27.7555 35.2426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9692 27.6903 35.2301 52.7847 71.8330 83.3790 101.4009 151.5636 157.9866 176.6862 218.1392 234.4001 240.9308 269.3967 281.9581 290.5976 309.8838 347.1928 391.9778 453.3308 477.5738 481.6847 484.9449 490.0899 516.5782 571.2214 583.9621 602.5558 688.5217 729.5231 771.9523 802.0113 823.4578 860.1861 897.3001 905.4196 920.5667 950.0346 973.9587 1010.3709 1033.4150 1057.2159 1088.4526 1095.4910 1146.1514 1186.7400 1225.0880 1238.3725 1242.0245 1255.1948 1259.7771 1272.9362 1285.9893 1300.3853 1324.9378 1333.8624 1359.0251 1362.6028 1367.8196 1384.0430 1392.0576 1425.8447 1446.5513 1452.1311 2042.2694 2057.5002 2914.3582 2988.5853 3004.5266 3023.0376 3055.8019 3061.5651 3081.6887 3082.2649 3297.9896 3432.6396 3473.8801 3599.1145 6.6032 11.7590 8.1321 8.7681 5.3371 8.5517 7.8160 4.8676 4.5474 5.9714 5.8662 4.7514 2.2460 3.1343 3.9114 3.2542 4.6600 3.0104 2.6290 4.6723 1.3196 8.1710 4.6750 1.7258 2.2423 8.4168 6.0783 4.6501 5.2351 2.4138 1.5898 5.1046 4.2918 3.1966 2.6020 4.1866 2.6624 3.1874 2.8516 3.2877 3.0270 2.5427 1.9043 1.7997 1.1830 1.1721 1.5031 1.4208 1.8388 1.2873 1.4046 6.7861 1.5450 1.6713 1.2390 1.3012 1.2128 1.2970 1.3120 1.5452 1.2225 1.2778 1.0798 1.0832 13.4727 13.3280 1.0833 1.0564 1.0621 1.0854 1.0871 1.1059 1.1003 1.0901 1.0685 1.0636 1.0651 1.0666 0.0001 0.0053 0.0059 0.0144 0.0162 0.0350 0.0473 0.0659 0.0669 0.1098 0.1645 0.1538 0.0768 0.1340 0.1832 0.1619 0.2637 0.2138 0.2380 0.5657 0.1773 1.1170 0.6478 0.2442 0.3526 1.6181 1.2212 0.9947 1.4622 0.7569 0.5582 1.9345 1.7146 1.3936 1.2343 2.0222 1.3294 1.6950 1.5938 1.9774 1.9047 1.6744 1.3292 1.2725 0.9156 0.9726 1.3292 1.2838 1.6713 1.1950 1.3134 6.4787 1.5054 1.6652 1.2815 1.3640 1.3198 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