Gaussian 09 GINC-KIMIK2031 CBGUSER 000248909 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.5483999999999 0 1 AuxInfo=1/0/N:17,14,15,12,10,11,13,16,1,9,8,3,6,7,4,5,2/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:22ClOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s4s5;s6s7;;s8;s9;s1s10s11;s10s12;s11s12;s2s3s10;s2;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1726.inp" -scrdir="/scratch/" chk=000248909.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 14 15 17 17 17 13 16 17 16 8 8 9 9 11 12 13 14 16 13 15 14 15 18 19 20 21 22 1.689 1.3774 1.4563 1.2048 1.2173 1.2119 1.2166 1.216 1.4888 1.4837 1.4115 1.399 1.4895 1.4095 1.4028 1.4046 1.3994 1.105 1.1063 1.0946 1.0951 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 5 6 6 7 13 13 14 8 8 13 9 9 14 1 1 10 10 10 12 11 11 12 2 2 3 2 2 2 20 20 21 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 11 11 7 12 12 14 16 16 13 15 15 14 15 15 10 11 11 12 18 18 12 19 19 3 10 10 20 21 22 21 22 22 116.3305 126.0695 115.7865 118.1371 126.0494 116.9253 117.0253 120.1997 120.1578 119.6411 122.3105 117.1362 120.5527 119.3719 119.4928 121.1353 119.5151 121.0091 119.4725 119.4974 120.4224 120.0801 119.1313 120.407 120.4616 122.4725 108.6345 128.8921 109.4508 109.6973 102.2171 110.9347 112.1319 112.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 4 4 5 5 6 6 7 7 14 14 16 16 13 13 16 16 13 13 14 14 8 8 15 15 8 8 13 13 9 9 15 15 9 9 14 14 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 3 10 20 21 22 13 15 13 15 14 15 14 15 1 11 1 11 12 18 12 18 2 3 2 3 1 10 1 10 12 19 12 19 10 18 10 18 11 19 11 19 0.5854 -179.118 63.4294 -58.5024 -177.5407 -156.3554 23.3619 24.5466 -155.7361 1.8271 -178.1352 -178.128 1.9097 179.4651 0.1195 -0.1136 -179.4593 -0.7021 179.3026 178.8789 -1.1165 -160.2659 20.0556 20.153 -159.5255 1.2028 -179.4615 -178.505 0.8306 179.1012 -1.0221 -1.1763 178.7005 -179.6114 0.3839 0.3502 -179.6544 -179.4525 0.6709 0.5859 -179.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 6786 NPrTT= 35351 LenC2= 5926 LenP2D= 19659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.07D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00585 0.00865 0.00945 0.01557 0.01630 0.01706 0.01958 0.01990 0.02034 0.02058 0.02069 0.02089 0.02280 0.05863 0.09088 0.09717 0.10187 0.10662 0.15389 0.15989 0.16000 0.16023 0.16213 0.21986 0.22949 0.23861 0.24493 0.24556 0.24997 0.25000 0.25000 0.25037 0.25093 0.25447 0.27059 0.28738 0.32437 0.32689 0.33070 0.33540 0.34058 0.34114 0.34260 0.34515 0.35087 0.37205 0.38519 0.42371 0.44015 0.44910 0.45779 0.48626 0.51665 0.53973 0.67768 0.96550 0.96957 0.98127 1.02013 RFO step: Lambda=-9.63357498D-07. 1 2 3 0.00194309 0.00000289 0.00000000 0.00000145 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.38503 2.63615 2.80682 2.35945 2.43724 2.42499 2.43515 2.43536 2.81972 2.80924 2.69498 2.67372 2.84745 2.68560 2.65460 2.65358 2.65278 2.06334 2.06596 2.08359 2.08305 2.07513 2.01498 2.18808 2.03003 2.06431 2.17833 2.05302 2.05183 2.08046 2.14484 2.05756 2.14110 2.01380 2.12828 2.08219 2.07544 2.12555 2.11390 2.09415 2.07504 2.09670 2.09105 2.09541 2.05918 2.11083 2.11317 2.15307 1.91639 2.21354 1.92038 1.91911 1.82555 1.90948 1.94404 1.94397 0.00862 -3.11358 1.07972 -1.02464 -3.11369 -2.39316 0.74762 0.78826 -2.35414 0.01485 -3.12241 -3.12668 0.01924 -3.14038 0.01632 0.02958 -3.09691 -0.03643 3.11392 3.07821 -0.05462 -2.72937 0.43246 0.44024 -2.68112 0.04010 -3.11642 -3.10063 0.02603 3.09537 -0.04149 -0.04703 3.09930 -3.12204 0.01077 0.01510 -3.13528 -3.11969 0.01715 0.02634 -3.12000 -0.00006 0.00002 0.00009 0.00014 -0.00022 0.00025 -0.00011 0.00001 0.00015 0.00020 -0.00001 0.00002 0.00019 0.00002 -0.00017 -0.00006 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00002 0.00008 0.00009 -0.00016 0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00013 -0.00019 0.00011 0.00008 -0.00003 -0.00006 0.00009 0.00005 0.00000 -0.00005 -0.00007 0.00003 0.00004 -0.00007 0.00008 -0.00001 -0.00012 0.00022 -0.00011 0.00001 0.00002 0.00009 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00005 -0.00004 -0.00002 -0.00008 -0.00004 -0.00007 -0.00006 -0.00001 0.00008 0.00000 -0.00004 0.00001 0.00005 -0.00006 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00007 0.00005 -0.00010 0.00005 -0.00003 -0.00003 0.00002 -0.00005 0.00003 -0.00011 0.00013 -0.00001 0.00002 0.00001 -0.00003 0.00011 -0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00009 -0.00012 0.00012 -0.00009 -0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00015 -0.00005 -0.00010 -0.00014 -0.00011 0.00057 0.00049 0.00016 0.00008 0.00004 0.00002 0.00008 0.00006 0.00031 0.00004 0.00021 -0.00007 -0.00008 -0.00004 0.00003 0.00006 0.00048 0.00026 0.00037 0.00016 -0.00030 -0.00003 -0.00022 0.00005 -0.00003 0.00009 -0.00010 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00009 -0.00003 0.00007 -0.00005 -0.00021 0.00002 0.00014 0.00015 -0.00028 0.00026 -0.00016 -0.00003 0.00073 0.00074 0.00009 -0.00003 0.00059 0.00022 -0.00048 -0.00020 -0.00005 -0.00007 0.00002 0.00005 0.00005 0.00005 -0.00006 0.00023 0.00030 -0.00053 0.00009 -0.00007 -0.00002 0.00020 -0.00052 0.00029 -0.00050 0.00020 0.00030 -0.00013 -0.00027 0.00040 0.00008 0.00020 -0.00031 -0.00031 0.00009 0.00022 -0.00026 0.00044 -0.00017 -0.00037 0.00071 -0.00034 0.00009 0.00011 0.00055 -0.00019 -0.00022 -0.00030 -0.00021 -0.00010 -0.00121 -0.00110 -0.00112 -0.00195 -0.00220 -0.00196 -0.00221 0.00028 0.00062 0.00018 0.00052 -0.00118 0.00060 -0.00015 0.00163 0.00002 0.00023 -0.00097 -0.00076 0.00223 0.00235 0.00324 0.00336 0.00064 -0.00113 0.00090 -0.00086 0.00074 0.00047 0.00049 0.00023 -0.00005 -0.00026 -0.00040 -0.00061 -0.00021 0.00006 0.00014 0.00042 -0.00030 -0.00002 0.00010 0.00014 -0.00036 0.00022 -0.00023 -0.00008 0.00071 0.00082 0.00009 -0.00007 0.00060 0.00026 -0.00054 -0.00019 -0.00002 -0.00006 0.00003 0.00006 0.00006 0.00005 -0.00010 0.00030 0.00035 -0.00063 0.00014 -0.00009 -0.00005 0.00022 -0.00056 0.00032 -0.00061 0.00032 0.00029 -0.00012 -0.00025 0.00037 0.00019 0.00012 -0.00033 -0.00031 0.00011 0.00020 -0.00023 0.00052 -0.00030 -0.00025 0.00062 -0.00037 0.00009 0.00010 0.00052 -0.00015 -0.00022 -0.00031 -0.00006 -0.00015 -0.00131 -0.00124 -0.00123 -0.00138 -0.00171 -0.00180 -0.00212 0.00032 0.00064 0.00026 0.00058 -0.00087 0.00064 0.00005 0.00156 -0.00006 0.00019 -0.00095 -0.00070 0.00271 0.00261 0.00361 0.00352 0.00033 -0.00116 0.00068 -0.00081 0.00072 0.00056 0.00039 0.00024 -0.00004 -0.00029 -0.00038 -0.00063 -0.00012 0.00003 0.00021 0.00037 3.38473 2.63612 2.80692 2.35959 2.43688 2.42521 2.43492 2.43527 2.82043 2.81006 2.69507 2.67365 2.84805 2.68587 2.65406 2.65338 2.65276 2.06328 2.06600 2.08365 2.08311 2.07519 2.01488 2.18838 2.03038 2.06368 2.17847 2.05293 2.05178 2.08068 2.14427 2.05788 2.14049 2.01413 2.12857 2.08207 2.07518 2.12592 2.11409 2.09427 2.07471 2.09639 2.09116 2.09561 2.05895 2.11135 2.11287 2.15282 1.91701 2.21317 1.92047 1.91921 1.82608 1.90933 1.94382 1.94366 0.00856 -3.11373 1.07841 -1.02588 -3.11492 -2.39454 0.74591 0.78647 -2.35627 0.01517 -3.12177 -3.12642 0.01982 -3.14124 0.01696 0.02963 -3.09535 -0.03650 3.11410 3.07726 -0.05532 -2.72666 0.43507 0.44385 -2.67760 0.04043 -3.11758 -3.09995 0.02522 3.09608 -0.04092 -0.04664 3.09954 -3.12208 0.01048 0.01472 -3.13591 -3.11982 0.01718 0.02655 -3.11964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000075 0.006345 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124416e-06 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 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 14 15 17 17 17 13 16 17 16 8 8 9 9 11 12 13 14 16 13 15 14 15 18 19 20 21 22 1.7913 1.395 1.4853 1.2486 1.2897 1.2832 1.2886 1.2887 1.4921 1.4866 1.4261 1.4149 1.5068 1.4212 1.4048 1.4042 1.4038 1.0919 1.0933 1.1026 1.1023 1.0981 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 16 4 4 5 6 6 7 13 13 14 8 8 13 9 9 14 1 1 10 10 10 12 11 11 12 2 2 3 2 2 2 20 20 21 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 11 11 7 12 12 14 16 16 13 15 15 14 15 15 10 11 11 12 18 18 12 19 19 3 10 10 20 21 22 21 22 22 115.4498 125.3678 116.312 118.2762 124.8093 117.6295 117.5612 119.2015 122.8901 117.8893 122.6759 115.3824 121.9417 119.3007 118.9137 121.7851 121.1174 119.986 118.8909 120.1319 119.8082 120.058 117.9824 120.9415 121.0756 123.362 109.801 126.8265 110.0296 109.9569 104.5966 109.4053 111.3853 111.3812 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 17 16 16 16 4 4 5 5 6 6 7 7 14 14 16 16 13 13 16 16 13 13 14 14 8 8 15 15 8 8 13 13 9 9 15 15 9 9 14 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 16 16 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 3 10 20 21 22 13 15 13 15 14 15 14 15 1 11 1 11 12 18 12 18 2 3 2 3 1 10 1 10 12 19 12 19 10 18 10 18 11 19 11 0.4938 -178.3952 61.8634 -58.7077 -178.4013 -137.118 42.8355 45.164 -134.8824 0.8511 -178.901 -179.1456 1.1023 -179.9303 0.9351 1.6949 -177.4397 -2.0876 178.4144 176.3685 -3.1296 -156.3814 24.7779 25.2237 -153.6171 2.2975 -178.5579 -177.653 1.4916 177.3514 -2.377 -2.6947 177.5769 -178.8797 0.617 0.865 -179.6382 -178.7454 0.9826 1.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.5483999999999 AuxInfo=1/0/N:17,14,15,12,10,11,13,16,1,9,8,3,6,7,4,5,2/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:22ClOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s4s5;s6s7;;s8;s9;s1s10s11;s10s12;s11s12;s2s3s10;s2;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.318520 0.000000 2.784152 2.265123 0.000000 4.236019 7.033618 6.473705 0.000000 2.727060 6.397490 5.393620 2.165068 0.000000 6.608068 4.710236 6.225973 6.183925 6.997502 0.000000 6.620368 6.113965 7.121738 4.824530 6.141895 2.167901 0.000000 3.081331 6.111575 5.418027 1.217295 1.211866 6.019489 5.027850 0.000000 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-431.0174 51.6200 -1.2197 -4.2120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.5483999999999 AuxInfo=1/0/N:17,14,15,12,10,11,13,16,1,9,8,3,6,7,4,5,2/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:22ClOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s4s5;s6s7;;s8;s9;s1s10s11;s10s12;s11s12;s2s3s10;s2;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493086 0.000000 2.977514 2.328215 0.000000 4.215270 7.122804 6.493600 0.000000 2.981731 6.544466 5.729611 2.286064 0.000000 6.791539 4.732082 6.256232 6.355151 7.018908 0.000000 6.782911 6.219701 7.214470 4.963979 6.067394 2.284164 0.000000 3.136458 6.178149 5.529674 1.289733 1.283247 6.073758 5.025693 0.000000 6.093511 4.976982 6.122203 5.137444 5.930851 1.288627 1.288735 4.936134 0.000000 2.807648 2.374987 2.466723 4.750181 4.369220 4.187208 4.817993 3.843663 3.798303 0.000000 2.788010 4.798784 4.465203 2.365569 2.384809 4.783227 4.166397 1.492129 3.767969 2.451926 0.000000 4.606964 4.093679 4.860920 4.181924 4.683029 2.376398 2.375635 3.741564 1.486583 2.443026 2.407170 0.000000 1.791280 3.690576 3.072162 3.579020 3.003860 5.028974 5.032916 2.556533 4.302651 1.426122 1.421161 2.816075 0.000000 4.113350 2.700505 3.648419 4.982816 5.043598 2.772695 3.643624 4.292939 2.494984 1.414872 2.803125 1.404214 2.450421 0.000000 4.109174 4.986930 5.216154 2.811193 3.494851 3.640377 2.763039 2.448832 2.489681 2.854114 1.404754 1.403791 2.470916 2.453378 0.000000 3.181678 1.394990 1.248570 6.092327 5.469159 5.080240 6.133022 5.131889 4.994782 1.506804 3.858169 3.802017 2.576451 2.503360 4.358517 0.000000 5.425238 1.485304 2.736212 8.481821 7.782987 5.969286 7.631769 7.510474 6.365940 3.752378 6.186579 5.559719 4.970510 4.161382 6.456643 2.435750 0.000000 4.981734 2.338373 3.887193 6.047210 6.112984 2.439694 3.978944 5.383946 2.701602 2.174841 3.894808 2.167926 3.441778 1.091870 3.436747 2.690772 3.673559 0.000000 4.965661 6.047048 6.291657 2.564159 3.736068 3.989171 2.444316 2.639004 2.711581 3.947127 2.178948 2.179491 3.461908 3.445026 1.093260 5.450856 7.522684 4.339440 0.000000 5.666253 2.131588 2.744274 8.721692 8.191943 6.314436 7.995002 7.837946 6.729285 4.104178 6.527317 5.930568 5.292810 4.540523 6.815138 2.737245 1.102591 4.054619 7.877506 0.000000 5.252982 2.130454 2.694967 8.700249 7.726904 6.811202 8.319528 7.633834 7.088996 4.106819 6.427543 6.148854 5.122812 4.772008 6.887269 2.713096 1.102303 4.460406 7.968949 1.799556 0.000000 6.359041 2.057682 3.799139 9.174255 8.522233 5.901245 7.760661 8.218207 6.483619 4.430975 6.839833 5.892769 5.733231 4.547812 6.933744 3.311898 1.098112 3.850784 7.957470 1.817839 1.817557 0.000000 0.4269282 0.3775306 0.2056378 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= 180 180 181 181 181 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 35351 LenC2= 5899 LenP2D= 19495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.67D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1326.91195123353 -1326.33755271658 0.574398516950 -1325.04157883303 1.295973883554 -1327.13703250121 -2.095453668188 -1327.36677017514 -0.229737673928 -1327.33734197362 0.029428201519 -1327.36606084303 -0.028718869404 -1327.42822873385 -0.062167890826 -1327.42892476609 -0.000696032237 -1327.42900221300 -0.000077446910 -1327.42905371655 -0.000051503553 -1327.42906556623 -0.000011849678 -1327.42910837147 -0.000042805236 -1327.42910697106 0.000001400407 -1327.42910882819 -0.000001857130 -1327.42910872941 0.000000098779 -1327.42910892290 -0.000000193490 -1327.42910894989 -0.000000026987 -1327.42910895197 -0.000000002077 -1327.42910895207 -0.000000000108 -1327.42910895216 -0.000000000088 -1327.42910895217 -0.000000000004 -1327.42910895 22 1.324163764166e+03 -5.780660098567e+03 1.801698574135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72769812e+00 -4.51795404e-01 2.44504125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.021756349 0.052543451 -0.004404135 0.008387757 -0.014286448 0.006421751 -0.036109845 0.054187129 -0.024337741 0.091308021 -0.021638865 -0.035141746 -0.026053495 0.090531697 0.034673317 -0.064754164 -0.074944394 0.001698963 0.099408151 -0.008268841 0.002886067 -0.044094082 -0.058703633 0.000988672 -0.027894323 0.068475139 -0.003777954 -0.000754261 -0.000303726 -0.000745201 -0.003605388 -0.015797999 0.001109792 -0.008485787 0.013592179 -0.000625207 0.015433157 -0.026198405 0.001882467 -0.000419629 -0.015720923 0.001003889 0.014632910 -0.001734179 0.000114455 0.026252086 -0.047300220 0.017184991 -0.002043602 -0.006807414 0.003451647 0.005208483 0.007272320 -0.000399698 -0.007870835 0.001573669 -0.000109127 -0.005309796 0.000769595 -0.003551109 -0.004652181 0.003135407 0.001505682 -0.006826829 -0.000375540 0.000170224 0.099408151 0.031292729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1327.46748309879 -1327.46770456394 -0.000221465155 -1327.46768587454 0.000018689403 -1327.46770655466 -0.000020680116 -1327.46770761573 -0.000001061074 -1327.46784733350 -0.000139717771 -1327.46784711871 0.000000214787 -1327.46784688390 0.000000234817 -1327.46784745724 -0.000000573340 -1327.46784760615 -0.000000148913 -1327.46784761191 -0.000000005756 -1327.46784761240 -0.000000000498 -1327.46784761270 -0.000000000297 -1327.46784761278 -0.000000000075 -1327.46784761276 0.000000000017 -1327.46784761 15 1.322609463946e+03 -5.719782562862e+03 1.772313641451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.752886 -18.843325 -18.836470 -18.834070 -18.831330 -18.831270 -18.798741 -14.245624 -14.242865 -10.071808 -10.044154 -10.028069 -10.018537 -9.999924 -9.991345 -9.984712 -9.977130 -9.231666 -7.058313 -7.044065 -7.041925 -1.145783 -1.141943 -1.046457 -0.991037 -0.987321 -0.968969 -0.887268 -0.835235 -0.796843 -0.774807 -0.703072 -0.690181 -0.673474 -0.634693 -0.567652 -0.549920 -0.531149 -0.517721 -0.505394 -0.501028 -0.495622 -0.488135 -0.485472 -0.469644 -0.459802 -0.455565 -0.436988 -0.418997 -0.416574 -0.408602 -0.398422 -0.383749 -0.348708 -0.340659 -0.320607 -0.311861 -0.297473 -0.297044 -0.290860 -0.290269 -0.284260 -0.281736 -0.268739 -0.266160 -0.258927 -0.171774 -0.165223 -0.132696 -0.091475 -0.064092 -0.050045 0.008993 0.023723 0.038652 0.048082 0.069379 0.101593 0.113236 0.114635 0.115705 0.129790 0.149508 0.151170 0.160073 0.171221 0.181078 0.193446 0.197859 0.207794 0.218064 0.225461 0.232986 0.235209 0.253452 0.268879 0.276503 0.278343 0.284501 0.291955 0.298381 0.323356 0.325451 0.328822 0.337789 0.354527 0.367499 0.378779 0.387211 0.394414 0.443910 0.447669 0.455645 0.472353 0.488489 0.492733 0.499804 0.507018 0.510596 0.529134 0.540587 0.552866 0.575406 0.590895 0.616340 0.631479 0.635407 0.645268 0.650892 0.658779 0.668542 0.686351 0.703345 0.710136 0.724511 0.746687 0.751618 0.764312 0.771319 0.801719 0.810499 0.811417 0.839395 0.879058 0.903383 0.926607 0.927712 0.946144 0.977874 1.000543 1.021265 1.042057 1.055519 1.069835 1.091624 1.167353 1.191236 1.237205 1.290001 1.351064 1.370992 1.524711 1.534575 1.622716 1.675109 1.683828 1.730189 5.840891 5.867320 5.909521 8.830504 22.178416 22.464460 22.476011 22.495610 22.543795 22.620304 22.623201 22.715663 31.287197 31.317054 41.418715 41.421149 41.464416 41.501135 41.511998 41.530249 217.741579 137.016742 29.116032 29.116496 29.116685 29.116460 29.116738 29.116696 22.046963 22.046700 15.956043 15.955489 15.953729 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22395 0.97550 1.00872 1.10676 0.91403 1.80189 1.78324 1.80150 0.22650 0.22859 0.22724 0.92247 0.67816 0.90871 0.84887 0.55498 0.92021 1.13240 0.85929 0.95113 0.89567 1.02975 1.15905 1.22575 0.23686 0.35498 0.43869 1.13257 0.85909 0.98068 0.86132 1.24080 1.09786 1.02742 0.36077 0.29585 0.34459 1.13280 0.85877 0.99602 0.93148 0.98594 1.28927 0.99955 0.25528 0.42257 0.29716 1.13281 0.85874 0.99821 0.92795 1.27330 1.00021 0.99875 0.41077 0.25606 0.29534 1.13278 0.85879 0.99417 0.92901 1.15821 1.08987 1.03342 0.33081 0.29310 0.36335 1.13278 0.85879 0.99412 0.93039 0.87496 1.37210 1.03403 0.17765 0.44400 0.36332 1.15965 0.83052 0.89168 0.65450 0.97557 0.97831 0.95816 0.18754 0.17622 0.19073 1.15966 0.83047 0.89449 0.64383 0.95299 0.99282 0.96570 0.06945 0.16219 0.30964 1.17432 0.81388 0.75274 0.45376 0.89602 0.90899 0.80565 -0.10287 -0.37428 0.22225 1.17434 0.81392 0.76358 0.32950 0.86828 0.85466 0.85836 -0.29747 -0.17738 0.20767 1.17436 0.81394 0.76645 0.35242 0.93560 0.80393 0.84699 -0.27419 -0.11024 0.22693 1.17445 0.81379 0.73543 0.82115 0.91472 0.82641 0.79719 0.24579 0.02971 0.23699 1.17438 0.81388 0.75765 0.62019 0.93629 0.95896 0.71491 0.12778 0.20573 0.17927 1.17437 0.81394 0.75824 0.60663 0.98844 0.90133 0.72929 0.17843 0.16278 0.18425 1.17457 0.81388 0.79888 0.24807 0.89939 0.79803 0.76313 0.07087 0.11406 0.14201 1.17438 0.81432 0.75342 0.67568 0.65309 0.98851 0.98542 0.04815 0.19993 0.19941 0.49900 0.16710 0.49651 0.17112 0.50900 0.24138 0.50870 0.24000 0.51184 0.24519 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 Cl O O O O O O N N C C C C C C C C H H H H H 0.124807 -0.283582 -0.200941 -0.168835 -0.152151 -0.183510 -0.182151 -0.002877 0.018750 0.449545 0.604526 0.463816 -0.595630 -0.489034 -0.497703 0.177095 -0.492295 0.333897 0.332373 0.249619 0.251306 0.242977 0.00000 -1.82767111e+00 -4.83818960e-01 2.99277908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6455 -1.2297 0.7607 4.8653 -99.4040 -125.1851 -102.6487 6.3200 -2.5514 1.4004 9.6753 -16.1059 6.4306 6.3200 -2.5514 1.4004 -92.6343 -33.6309 -7.3287 -38.5522 -66.1727 25.9428 7.4096 -28.4912 -11.1292 -1.8297 -2821.0051 -2908.8688 -179.5392 109.7710 -7.0747 -18.2543 64.3923 53.6753 79.6611 -1092.8392 -553.1352 -462.6795 55.7682 -7.5654 -15.3219 0 -1327.4678476 5.145E-9 1.267E-4 7.1933375,-11.9743128,4.7809753,4.6987309,-1.8968934,1.0411752 C01 [X(C8H5Cl1N2O6)] -1.8276711 -0.483819 0.2992779 @ 0.000031961 -0.000050195 -0.000012085 -0.000045566 0.000081900 -0.000004201 -0.000075956 0.000085717 -0.000075040 -0.000169948 0.000030300 0.000139298 -0.000136057 0.000167231 0.000171062 0.000067939 0.000086010 -0.000005318 0.000013321 0.000005100 0.000002957 0.000366301 -0.000054048 -0.000384019 0.000013475 -0.000260174 0.000011045 0.000250106 -0.000037898 0.000009271 -0.000044344 -0.000423638 0.000032470 -0.000193390 0.000311146 -0.000015587 -0.000109532 0.000222664 0.000085593 0.000050800 -0.000141432 -0.000037593 0.000040557 0.000170628 -0.000001242 0.000014789 -0.000134254 0.000072608 0.000031588 -0.000035296 0.000008895 0.000018070 0.000031071 -0.000002921 -0.000008322 -0.000041296 -0.000001309 -0.000023147 0.000000038 -0.000001341 -0.000028211 -0.000009283 0.000009216 -0.000064434 -0.000004293 -0.000001757 255.5483999999999 AuxInfo=1/0/N:17,14,15,12,10,11,13,16,1,9,8,3,6,7,4,5,2/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:22ClOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s4s5;s6s7;;s8;s9;s1s10s11;s10s12;s11s12;s2s3s10;s2;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000248909 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H5ClN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.5483999999999 0 1 AuxInfo=1/0/N:17,14,15,12,10,11,13,16,1,9,8,3,6,7,4,5,2/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:22ClOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s4s5;s6s7;;s8;s9;s1s10s11;s10s12;s11s12;s2s3s10;s2;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25499.inp" -scrdir="/scratch/" chk=000248909-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 000248909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000395 0.000122 0.050578 0.012107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.3915859208 188 440 188 66 66 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 22 22 22 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 0 255.5483999999999 AuxInfo=1/0/N:17,14,15,12,10,11,13,16,1,9,8,3,6,7,4,5,2/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:22ClOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s4s5;s6s7;;s8;s9;s1s10s11;s10s12;s11s12;s2s3s10;s2;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493086 0.000000 2.977515 2.328214 0.000000 4.215270 7.122805 6.493601 0.000000 2.981731 6.544466 5.729611 2.286065 0.000000 6.791539 4.732082 6.256231 6.355151 7.018908 0.000000 6.782911 6.219701 7.214470 4.963979 6.067394 2.284164 0.000000 3.136458 6.178149 5.529674 1.289733 1.283247 6.073758 5.025693 0.000000 6.093511 4.976982 6.122203 5.137444 5.930851 1.288627 1.288735 4.936134 0.000000 2.807648 2.374987 2.466722 4.750182 4.369220 4.187208 4.817993 3.843663 3.798303 0.000000 2.788011 4.798784 4.465203 2.365569 2.384810 4.783227 4.166396 1.492130 3.767969 2.451926 0.000000 4.606964 4.093679 4.860919 4.181923 4.683029 2.376398 2.375636 3.741564 1.486584 2.443026 2.407169 0.000000 1.791280 3.690576 3.072162 3.579020 3.003860 5.028974 5.032916 2.556533 4.302651 1.426122 1.421161 2.816075 0.000000 4.113351 2.700505 3.648418 4.982816 5.043598 2.772695 3.643624 4.292940 2.494983 1.414872 2.803125 1.404213 2.450421 0.000000 4.109174 4.986930 5.216153 2.811193 3.494851 3.640378 2.763040 2.448832 2.489681 2.854114 1.404753 1.403790 2.470916 2.453378 0.000000 3.181679 1.394990 1.248569 6.092328 5.469159 5.080240 6.133022 5.131889 4.994782 1.506804 3.858169 3.802017 2.576452 2.503360 4.358517 0.000000 5.425238 1.485304 2.736211 8.481821 7.782987 5.969285 7.631769 7.510474 6.365940 3.752378 6.186579 5.559719 4.970510 4.161382 6.456643 2.435749 0.000000 4.981734 2.338373 3.887193 6.047210 6.112985 2.439693 3.978945 5.383947 2.701601 2.174842 3.894808 2.167926 3.441779 1.091871 3.436747 2.690772 3.673559 0.000000 4.965661 6.047048 6.291657 2.564158 3.736068 3.989171 2.444316 2.639004 2.711582 3.947127 2.178947 2.179491 3.461908 3.445026 1.093260 5.450856 7.522683 4.339440 0.000000 5.666253 2.131588 2.744274 8.721692 8.191942 6.314436 7.995002 7.837946 6.729284 4.104177 6.527316 5.930568 5.292810 4.540523 6.815138 2.737244 1.102590 4.054619 7.877506 0.000000 5.252982 2.130453 2.694967 8.700248 7.726904 6.811202 8.319528 7.633834 7.088996 4.106819 6.427542 6.148853 5.122811 4.772008 6.887268 2.713096 1.102303 4.460406 7.968949 1.799556 0.000000 6.359042 2.057683 3.799140 9.174255 8.522234 5.901245 7.760662 8.218208 6.483619 4.430976 6.839834 5.892769 5.733232 4.547812 6.933745 3.311898 1.098112 3.850784 7.957470 1.817840 1.817558 0.000000 C8H5ClN2O6 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 0 255.5483999999999 AuxInfo=1/0/N:17,14,15,12,10,11,13,16,1,9,8,3,6,7,4,5,2/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:22ClOO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;;s4s5;s6s7;;s8;s9;s1s10s11;s10s12;s11s12;s2s3s10;s2;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4269282 0.3775306 0.2056378 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= 6786 NPrTT= 35351 LenC2= 5899 LenP2D= 19495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.67D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1326.89852000510 -1326.12742135264 0.771098652464 -1322.52760800409 3.599813348549 -1326.94458030079 -4.416972296706 -1327.37395292804 -0.429372627242 -1327.35462631611 0.019326611927 -1327.26859979339 0.086026522717 -1327.46093047250 -0.192330679111 -1327.46715137192 -0.006220899415 -1327.46766900185 -0.000517629928 -1327.46777988923 -0.000110887379 -1327.46782650968 -0.000046620451 -1327.46783245879 -0.000005949115 -1327.46789163155 -0.000059172762 -1327.46788414559 0.000007485966 -1327.46789201670 -0.000007871114 -1327.46789209228 -0.000000075577 -1327.46789244853 -0.000000356256 -1327.46789249379 -0.000000045253 -1327.46789249887 -0.000000005086 -1327.46789250107 -0.000000002201 -1327.46789250125 -0.000000000176 -1327.46789250124 0.000000000015 -1327.46789250125 -0.000000000014 -1327.46789250 24 1.322609061896e+03 -5.719781339320e+03 1.772312799003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206665. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.17D-14 1.45D-09 XBig12= 5.92D+02 1.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.17D-14 1.45D-09 XBig12= 1.07D+03 9.04D+00. 66 vectors produced by pass 2 Test12= 1.17D-14 1.45D-09 XBig12= 2.00D+00 1.84D-01. 66 vectors produced by pass 3 Test12= 1.17D-14 1.45D-09 XBig12= 3.39D-03 9.09D-03. 63 vectors produced by pass 4 Test12= 1.17D-14 1.45D-09 XBig12= 1.91D-06 1.62D-04. 24 vectors produced by pass 5 Test12= 1.17D-14 1.45D-09 XBig12= 2.82D-10 1.80D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.45D-09 XBig12= 9.61D-14 5.37D-08. 1 vectors produced by pass 7 Test12= 1.17D-14 1.45D-09 XBig12= 2.99D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 355 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.865 -2.236 183.847 2.867 -1.803 64.837 398.544 -17.848 428.219 24.137 -20.488 137.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.100S 2018-01-26T17:08:05.000+01:00 -100.75291 -18.84333 -18.83647 -18.83407 -18.83133 -18.83128 -18.79874 -14.24563 -14.24287 -10.07181 -10.04417 -10.02808 -10.01855 -9.99993 -9.99136 -9.98473 -9.97713 -9.23169 -7.05833 -7.04409 -7.04195 -1.14579 -1.14195 -1.04646 -0.99104 -0.98732 -0.96897 -0.88728 -0.83525 -0.79685 -0.77481 -0.70308 -0.69019 -0.67348 -0.63470 -0.56766 -0.54992 -0.53116 -0.51773 -0.50540 -0.50103 -0.49562 -0.48814 -0.48548 -0.46965 -0.45980 -0.45557 -0.43699 -0.41901 -0.41658 -0.40861 -0.39843 -0.38375 -0.34871 -0.34066 -0.32062 -0.31186 -0.29748 -0.29705 -0.29086 -0.29027 -0.28426 -0.28174 -0.26874 -0.26616 -0.25893 -0.17178 -0.16523 -0.13270 -0.09148 -0.06411 -0.05004 0.00898 0.02371 0.03865 0.04808 0.06938 0.10158 0.11323 0.11461 0.11570 0.12979 0.14951 0.15117 0.16008 0.17121 0.18106 0.19345 0.19785 0.20780 0.21795 0.22546 0.23298 0.23519 0.25342 0.26889 0.27647 0.27836 0.28451 0.29197 0.29838 0.32328 0.32539 0.32881 0.33779 0.35452 0.36750 0.37877 0.38721 0.39439 0.44392 0.44767 0.45564 0.47235 0.48846 0.49273 0.49981 0.50702 0.51059 0.52912 0.54059 0.55286 0.57541 0.59090 0.61635 0.63148 0.63542 0.64527 0.65089 0.65878 0.66855 0.68633 0.70334 0.71014 0.72450 0.74670 0.75164 0.76430 0.77131 0.80173 0.81050 0.81143 0.83940 0.87905 0.90339 0.92661 0.92769 0.94612 0.97788 1.00050 1.02128 1.04207 1.05550 1.06987 1.09163 1.16736 1.19123 1.23719 1.28999 1.35106 1.37099 1.52472 1.53457 1.62272 1.67512 1.68382 1.73018 5.84088 5.86729 5.90956 8.83049 22.17840 22.46445 22.47601 22.49560 22.54378 22.62029 22.62319 22.71565 31.28720 31.31705 41.41871 41.42115 41.46441 41.50113 41.51199 41.53025 217.74155 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 Cl O O O O O O N N C C C C C C C C H H H H H 0.124675 -0.283616 -0.200970 -0.168828 -0.152150 -0.183521 -0.182128 -0.002845 0.018748 0.449279 0.604332 0.463996 -0.595405 -0.488919 -0.497753 0.177238 -0.492271 0.333861 0.332390 0.249615 0.251304 0.242967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O O O N N C C C C C C C C 0.124675 -0.283616 -0.200970 -0.168828 -0.152150 -0.183521 -0.182128 -0.002845 0.018748 0.449279 0.604332 0.463996 -0.595405 -0.155058 -0.165362 0.177238 0.251615 0.00000 1.88630638e+00 2.49308869e-01 2.08862693e-01 1.79865338e+02 -2.23588105e+00 1.83847449e+02 2.86658448e+00 -1.80349841e+00 6.48370009e+01 -0.0017 0.0009 0.0015 3.3437 5.3239 7.6444 29.9991 46.4948 52.3175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9941 46.4935 52.3154 53.9910 91.5173 102.0612 112.4198 145.4143 149.8777 200.2464 215.2948 248.3863 284.0768 292.8041 308.0496 321.6266 364.9176 374.8033 475.3923 499.6362 517.6588 580.2980 596.7991 676.1997 685.9556 703.2021 714.3879 719.4347 742.1977 783.8863 828.1864 882.2916 945.7985 953.4341 977.4093 1030.9620 1099.8828 1114.3831 1116.8285 1150.0901 1182.8782 1205.8761 1213.8784 1251.2097 1370.7660 1380.1512 1387.0286 1405.1211 1424.1429 1433.0891 1453.4452 1461.4149 1580.4958 1597.1641 1643.5148 3011.2617 3116.0901 3160.2696 3186.4565 3198.6808 6.3065 11.6278 13.9027 16.3639 1.7926 2.4342 3.8864 5.8660 9.4222 5.9076 10.5269 7.9819 10.3021 7.4066 11.3261 8.0791 10.6833 8.1281 7.6035 6.8641 6.3293 7.2240 8.5807 9.4118 8.8144 8.8573 5.5476 7.2710 9.9774 5.8362 8.3661 11.4864 8.1322 1.4911 1.5796 6.6168 2.5832 1.9218 1.5788 1.4631 2.4310 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