Gaussian 09 GINC-KIMIK2076 CBGUSER 000222162 EM64L-G09RevD.01 1-Dec-2017 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 142.09109999999998 0 1 AuxInfo=1/0/N:8,10,6,9,5,4,7,11,3,1,2/CRV:2.3,4.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18266.inp" -scrdir="/scratch/" chk=000222162.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 24 11 7 22 23 5 7 9 12 6 13 14 8 15 16 11 17 10 18 19 10 20 21 1.3774 0.995 1.2064 1.4828 1.0182 1.02 1.5405 1.5563 1.5072 1.1241 1.533 1.1073 1.1066 1.5366 1.1075 1.1058 1.5245 1.1314 1.4997 1.1089 1.111 1.3367 1.089 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 7 7 22 5 5 5 7 7 9 4 4 4 6 6 13 5 5 5 8 8 15 3 3 3 4 4 11 6 6 6 10 10 18 4 4 10 8 8 9 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 24 22 23 23 7 9 12 9 12 12 6 13 14 13 14 14 8 15 16 15 16 16 4 11 17 11 17 17 10 18 19 18 19 19 10 20 20 9 21 21 2 7 7 112.4422 110.0008 110.8001 107.2544 112.3715 111.5287 108.2188 109.9287 107.613 106.9376 110.3293 110.1603 110.5046 110.6269 109.5309 105.5916 110.927 109.8907 110.0875 109.6995 110.0737 106.0464 116.4032 108.7015 106.6618 109.968 108.3564 106.2382 112.6714 109.6959 109.8957 109.975 108.6613 105.7003 123.0126 115.508 121.4424 123.788 114.8375 121.3708 119.6971 111.947 128.3374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 24 24 22 22 22 23 23 23 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 3 3 4 4 17 17 6 6 18 18 19 19 4 4 20 20 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 2 7 4 11 17 4 11 17 6 13 14 6 13 14 6 13 14 3 11 17 3 11 17 3 11 17 10 20 10 20 10 20 8 15 16 8 15 16 8 15 16 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 9 21 9 21 9 21 8 21 8 21 -4.4909 176.9456 51.2117 176.0025 -69.826 -67.2079 57.5829 171.7544 -171.8288 65.7442 -50.5506 -47.8695 -170.2965 73.4086 69.4887 -52.9383 -169.2331 59.1817 -64.9616 179.3149 -65.6619 170.1948 54.4713 178.2196 54.0763 -61.6472 19.637 -162.5496 144.9641 -37.2224 -98.493 79.3205 60.5113 -60.965 -177.408 -177.3363 61.1874 -55.2555 -61.3443 177.1794 60.7365 -42.4602 -165.3316 78.8692 79.1282 -43.7431 -159.5424 -164.5491 72.5796 -43.2197 -49.2598 132.3311 79.2388 -99.1703 -163.7082 17.8827 13.8654 -166.8221 136.5805 -44.107 -108.1637 71.1489 -2.3444 178.3863 179.9687 0.6994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4103 LenP2D= 14615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.00D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00402 0.00486 0.00538 0.00578 0.01214 0.01322 0.01778 0.01947 0.02150 0.03018 0.03044 0.03891 0.04184 0.04469 0.04548 0.04888 0.05084 0.05346 0.05527 0.05893 0.06191 0.06559 0.07806 0.08032 0.08214 0.09306 0.10134 0.12049 0.14892 0.15072 0.15763 0.15991 0.16091 0.16126 0.16691 0.17366 0.18837 0.19825 0.21400 0.24116 0.25968 0.26779 0.28013 0.28249 0.28679 0.30312 0.30992 0.31196 0.31599 0.32488 0.32666 0.32741 0.32888 0.32958 0.33062 0.33086 0.34550 0.34829 0.35404 0.44494 0.44873 0.48825 0.50041 0.56281 0.93934 RFO step: Lambda=-4.11588897D-07. 1 2 3 0.00153085 0.00000275 0.00000000 0.00000260 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65276 1.88049 2.36319 2.76060 1.93185 1.92939 2.92387 3.01304 2.87258 2.10053 2.92190 2.09135 2.09641 2.92381 2.09406 2.09136 2.87601 2.09672 2.87053 2.09395 2.09994 2.56999 2.08105 2.07759 1.90466 1.99697 2.01399 2.00745 1.96196 1.95212 1.91337 1.89187 1.84074 1.89963 1.94834 1.91961 1.90022 1.92290 1.90299 1.86779 1.93635 1.90781 1.92312 1.90409 1.92324 1.86781 2.02029 1.95714 1.91696 1.88316 1.83878 1.83498 1.94478 1.92534 1.92093 1.91196 1.91297 1.84526 2.16544 2.03330 2.08445 2.14900 2.05061 2.08327 2.12479 1.97118 2.18624 -0.02283 -3.11935 0.77247 2.94322 -1.30644 -1.61611 0.55464 2.58817 -2.85450 1.28864 -0.75277 -0.72139 -2.86144 1.38034 1.38737 -0.75268 -2.79409 1.08920 -1.11940 -3.07267 -1.07767 2.99692 1.04364 -3.10980 0.96479 -0.98849 0.18123 -2.96192 2.35397 -0.78918 -1.93549 1.20454 1.06115 -1.03937 -3.08729 -3.08388 1.09879 -0.94913 -1.03896 -3.13948 1.09579 -0.80951 -2.93719 1.31642 1.29322 -0.83447 -2.86404 -2.94418 1.21132 -0.81826 -0.35564 2.83290 1.88940 -1.20525 -2.43794 0.75060 0.27532 -2.83952 2.41073 -0.70411 -1.85521 1.31314 0.04636 -3.12247 -3.09364 0.02072 0.00009 0.00007 -0.00021 0.00004 -0.00008 -0.00004 0.00006 -0.00013 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00007 -0.00010 0.00002 -0.00002 -0.00007 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00008 0.00001 0.00011 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00016 0.00002 0.00014 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00004 -0.00016 -0.00015 -0.00003 -0.00037 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00005 -0.00003 -0.00002 -0.00014 0.00013 -0.00001 -0.00002 -0.00002 -0.00002 -0.00006 -0.00004 -0.00019 0.00015 0.00009 0.00045 -0.00006 0.00007 0.00002 -0.00006 0.00011 -0.00008 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00009 -0.00001 0.00007 -0.00004 0.00003 0.00005 -0.00027 0.00021 0.00023 -0.00008 0.00013 -0.00023 -0.00006 0.00004 0.00002 -0.00007 0.00000 0.00008 -0.00006 0.00006 0.00000 0.00001 0.00009 -0.00011 -0.00021 0.00011 0.00011 0.00007 -0.00027 -0.00314 -0.00329 -0.00330 -0.00415 -0.00429 -0.00431 0.00032 0.00032 0.00033 0.00025 0.00025 0.00026 0.00020 0.00020 0.00022 0.00113 0.00112 0.00136 0.00113 0.00112 0.00136 0.00120 0.00119 0.00142 -0.00047 -0.00041 -0.00055 -0.00048 -0.00049 -0.00043 0.00012 0.00024 0.00015 0.00010 0.00022 0.00013 0.00014 0.00026 0.00017 -0.00033 -0.00023 -0.00036 -0.00043 -0.00033 -0.00046 -0.00038 -0.00027 -0.00040 0.00070 0.00037 0.00045 0.00011 0.00046 0.00012 0.00016 0.00032 0.00012 0.00028 0.00018 0.00034 0.00027 0.00011 0.00021 0.00005 0.00021 0.00012 -0.00025 0.00019 -0.00008 0.00002 0.00017 -0.00063 0.00011 0.00008 -0.00004 -0.00005 -0.00005 -0.00006 0.00006 -0.00006 -0.00010 0.00019 -0.00023 0.00006 -0.00005 -0.00009 -0.00011 -0.00001 0.00009 -0.00001 0.00000 0.00004 0.00042 -0.00033 -0.00033 0.00033 0.00023 -0.00031 -0.00022 0.00009 0.00016 -0.00006 0.00021 -0.00017 0.00008 0.00001 -0.00001 -0.00002 0.00002 -0.00008 -0.00047 -0.00088 0.00017 0.00086 0.00045 -0.00002 -0.00008 -0.00012 0.00014 -0.00010 0.00021 -0.00004 0.00003 -0.00010 0.00007 0.00016 -0.00013 -0.00003 -0.00036 -0.00013 0.00050 -0.00028 -0.00034 -0.00142 -0.00137 -0.00182 -0.00147 -0.00142 -0.00186 -0.00138 -0.00121 -0.00114 -0.00088 -0.00071 -0.00064 -0.00170 -0.00153 -0.00147 -0.00046 0.00036 -0.00020 -0.00056 0.00025 -0.00030 -0.00048 0.00034 -0.00022 0.00070 0.00078 0.00125 0.00132 0.00153 0.00161 0.00051 0.00048 0.00057 0.00042 0.00039 0.00049 0.00030 0.00027 0.00037 0.00033 0.00060 0.00064 0.00039 0.00065 0.00069 0.00029 0.00055 0.00059 0.00105 0.00101 0.00046 0.00042 0.00132 0.00128 -0.00070 -0.00082 -0.00097 -0.00110 -0.00096 -0.00109 0.00013 0.00025 0.00005 0.00018 0.00016 0.00010 -0.00023 0.00023 -0.00025 -0.00013 0.00014 -0.00100 0.00010 0.00009 -0.00005 -0.00005 -0.00010 -0.00011 0.00003 -0.00008 -0.00024 0.00032 -0.00024 0.00004 -0.00007 -0.00011 -0.00017 -0.00005 -0.00009 0.00013 0.00009 0.00049 0.00036 -0.00026 -0.00030 0.00028 0.00034 -0.00039 -0.00023 0.00007 0.00013 -0.00004 0.00024 -0.00016 -0.00001 0.00000 0.00005 -0.00007 0.00005 -0.00003 -0.00074 -0.00067 0.00040 0.00078 0.00058 -0.00025 -0.00014 -0.00009 0.00016 -0.00017 0.00021 0.00004 -0.00003 -0.00005 0.00007 0.00017 -0.00003 -0.00014 -0.00057 -0.00002 0.00061 -0.00021 -0.00061 -0.00456 -0.00466 -0.00512 -0.00561 -0.00571 -0.00617 -0.00106 -0.00089 -0.00081 -0.00063 -0.00046 -0.00038 -0.00150 -0.00133 -0.00125 0.00068 0.00148 0.00116 0.00057 0.00137 0.00105 0.00072 0.00152 0.00120 0.00023 0.00037 0.00070 0.00084 0.00104 0.00118 0.00063 0.00072 0.00072 0.00053 0.00061 0.00062 0.00045 0.00053 0.00054 0.00000 0.00037 0.00028 -0.00005 0.00032 0.00023 -0.00009 0.00028 0.00019 0.00175 0.00138 0.00090 0.00053 0.00178 0.00140 -0.00054 -0.00050 -0.00085 -0.00082 -0.00078 -0.00075 0.00040 0.00036 0.00026 0.00022 2.65292 1.88059 2.36296 2.76084 1.93160 1.92926 2.92400 3.01204 2.87268 2.10062 2.92186 2.09131 2.09631 2.92370 2.09409 2.09128 2.87577 2.09704 2.87029 2.09399 2.09987 2.56989 2.08088 2.07754 1.90457 1.99711 2.01408 2.00793 1.96232 1.95186 1.91307 1.89214 1.84108 1.89923 1.94811 1.91967 1.90035 1.92286 1.90323 1.86763 1.93634 1.90781 1.92317 1.90403 1.92329 1.86779 2.01955 1.95648 1.91736 1.88394 1.83936 1.83473 1.94464 1.92525 1.92109 1.91180 1.91317 1.84530 2.16541 2.03325 2.08452 2.14917 2.05058 2.08313 2.12422 1.97116 2.18684 -0.02304 -3.11996 0.76791 2.93856 -1.31156 -1.62172 0.54893 2.58200 -2.85556 1.28775 -0.75358 -0.72202 -2.86190 1.37996 1.38587 -0.75401 -2.79534 1.08988 -1.11792 -3.07151 -1.07710 2.99829 1.04469 -3.10907 0.96631 -0.98728 0.18146 -2.96155 2.35467 -0.78834 -1.93445 1.20572 1.06178 -1.03866 -3.08658 -3.08335 1.09940 -0.94852 -1.03851 -3.13894 1.09632 -0.80950 -2.93682 1.31669 1.29317 -0.83415 -2.86381 -2.94427 1.21160 -0.81807 -0.35388 2.83428 1.89031 -1.20472 -2.43616 0.75200 0.27478 -2.84002 2.40987 -0.70492 -1.85600 1.31239 0.04676 -3.12211 -3.09338 0.02094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000039 0.008277 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.886649e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 24 11 7 22 23 5 7 9 12 6 13 14 8 15 16 11 17 10 18 19 10 20 21 1.4038 0.9951 1.2505 1.4608 1.0223 1.021 1.5472 1.5944 1.5201 1.1116 1.5462 1.1067 1.1094 1.5472 1.1081 1.1067 1.5219 1.1095 1.519 1.1081 1.1112 1.36 1.1012 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 7 7 22 5 5 5 7 7 9 4 4 4 6 6 13 5 5 5 8 8 15 3 3 3 4 4 11 6 6 6 10 10 18 4 4 10 8 8 9 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 24 24 22 22 22 23 23 23 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 3 3 4 4 17 17 6 6 18 18 19 19 4 4 20 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 2 7 4 11 17 4 11 17 6 13 14 6 13 14 6 13 14 3 11 17 3 11 17 3 11 17 10 20 10 20 10 20 8 15 16 8 15 16 8 15 16 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 9 21 9 21 9 21 8 21 8 -1.308 -178.7257 44.2595 168.634 -74.8534 -92.5961 31.7785 148.2911 -163.5509 73.8335 -43.1306 -41.3327 -163.9483 79.0875 79.4902 -43.1254 -160.0895 62.4068 -64.1366 -176.0512 -61.7457 171.7108 59.7962 -178.1781 55.2784 -56.6362 10.3838 -169.7055 134.8723 -45.2169 -110.8955 69.0152 60.7993 -59.5516 -176.889 -176.6931 62.9559 -54.3814 -59.5278 -179.8788 62.7839 -46.3812 -168.2888 75.425 74.0961 -47.8115 -164.0977 -168.6889 69.4035 -46.8826 -20.3766 162.3131 108.2548 -69.0556 -139.6837 43.0059 15.7745 -162.6923 138.1246 -40.3423 -106.2958 75.2374 2.656 -178.9045 -177.2523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:8,10,6,9,5,4,7,11,3,1,2/CRV:2.3,4.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235845 0.000000 2.754411 3.494489 0.000000 3.111726 3.367569 2.583298 0.000000 2.964046 4.063620 3.115503 1.540545 0.000000 4.433350 5.381003 4.475180 2.522748 1.532984 0.000000 2.406425 2.461966 1.482844 1.556319 2.573032 3.916384 0.000000 5.450774 6.283087 4.690545 2.992403 2.528635 1.536622 4.361637 0.000000 4.497171 4.639533 3.109753 1.507228 2.519758 2.867971 2.508575 2.503117 0.000000 5.402217 5.835806 4.075771 2.500790 2.851139 2.527203 3.705877 1.499688 1.336728 0.000000 1.377362 1.206417 2.443903 2.523245 3.073733 4.509604 1.524517 5.354879 3.843678 4.973469 0.000000 3.462981 3.169437 3.505580 1.124123 2.172508 2.830102 2.178193 3.492581 2.126639 3.055791 2.691076 0.000000 2.388765 3.648742 3.530220 2.185204 1.107267 2.184495 2.871472 3.495084 3.470759 3.915418 2.779766 2.460099 0.000000 2.994047 4.501195 2.724971 2.189082 1.106581 2.169978 2.757336 2.779071 2.892551 3.116175 3.359916 3.096048 1.763298 0.000000 4.798902 5.374804 5.109182 2.772913 2.175274 1.107488 4.258630 2.176015 3.173194 2.940732 4.708333 2.622238 2.531306 3.088519 0.000000 4.795042 6.045621 5.139056 3.486437 2.176502 1.105767 4.737598 2.179522 3.917154 3.461963 5.150069 3.806086 2.495746 2.513575 1.768124 0.000000 3.320477 2.612097 2.107382 2.193482 3.533695 4.709149 1.131433 4.967025 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13229 0.85946 0.94804 0.87472 1.16462 1.11611 1.19024 0.39399 0.34817 0.40163 1.13245 0.85921 0.97482 0.82884 1.09708 1.18950 1.12465 0.29980 0.40022 0.29033 1.15941 0.83096 0.84559 0.79355 1.13912 1.01886 0.90017 0.43897 0.25338 0.15810 1.17431 0.81406 0.72529 0.58353 0.85557 0.87749 0.89897 0.02830 -0.01604 0.13872 1.17425 0.81422 0.72045 0.63126 0.88923 0.89174 0.89069 0.09780 0.17372 0.14316 1.17427 0.81424 0.72124 0.63326 0.85899 0.88645 0.91929 0.05837 0.15335 0.22216 1.17437 0.81404 0.73092 0.62502 0.87137 0.87951 0.84093 0.07707 0.17287 0.09208 1.17425 0.81425 0.72559 0.63363 0.90307 0.86955 0.90937 0.16735 0.05928 0.18226 1.17439 0.81407 0.74991 0.49984 0.91480 0.89562 0.80174 0.00159 0.14470 0.23251 1.17442 0.81413 0.75161 0.52199 0.93368 0.88857 0.77723 0.08243 0.06622 0.20398 1.17462 0.81379 0.81253 0.21824 0.85341 0.80458 0.79475 0.14061 0.13387 0.10061 0.50637 0.27002 0.51417 0.24703 0.51409 0.30136 0.51430 0.27637 0.51548 0.27395 0.50423 0.24513 0.51218 0.27354 0.51004 0.27753 0.52031 0.25571 0.51986 0.26899 0.50812 0.21887 0.50367 0.21181 0.46976 0.14726 2.6270 -1.3291 1.5801 3.3414 -69.4513 -63.5891 -69.2693 6.9073 -4.2941 -2.1405 -2.0147 3.8475 -1.8328 6.9073 -4.2941 -2.1405 15.4382 -13.4380 33.7626 -2.8937 -26.6275 30.7345 10.7510 -1.2813 2.9494 8.1786 -1680.1293 -478.7675 -295.9403 95.0019 -128.0727 52.2219 2.2680 -63.6958 22.2351 -345.3404 -390.6003 -128.0607 -21.3023 -11.9357 -0.6479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,10,6,9,5,4,7,11,3,1,2/CRV:2.3,4.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319813 0.000000 2.661681 3.648953 0.000000 3.427969 3.116275 2.588523 0.000000 3.430565 3.747026 3.159278 1.547244 0.000000 4.963527 5.094799 4.453677 2.559010 1.546205 0.000000 2.439733 2.465289 1.460849 1.594434 2.611005 3.965940 0.000000 5.802868 6.040113 4.551684 3.042332 2.548519 1.547211 4.361479 0.000000 4.727301 4.460857 3.058284 1.520104 2.540719 2.865174 2.526399 2.532788 0.000000 5.664958 5.649058 3.938868 2.544906 2.883712 2.533478 3.704085 1.519021 1.359982 0.000000 1.403778 1.250545 2.475040 2.519898 3.060959 4.553592 1.521920 5.351470 3.843630 4.972730 0.000000 3.801081 2.769959 3.474948 1.111554 2.187454 2.969211 2.173256 3.672545 2.153506 3.193081 2.653396 0.000000 3.084654 3.312572 3.687085 2.188429 1.106697 2.189935 2.969647 3.509885 3.478347 3.939169 2.840854 2.423468 0.000000 3.217489 4.185152 2.709377 2.176054 1.109373 2.177212 2.708599 2.776270 2.939690 3.152975 3.230543 3.075851 1.781595 0.000000 5.447766 5.110220 5.106462 2.793408 2.179870 1.108128 4.337804 2.177991 3.098993 2.891224 4.826077 2.782614 2.539431 3.091918 0.000000 5.344260 5.729281 5.137161 3.517596 2.190095 1.106702 4.781919 2.191071 3.930305 3.482788 5.177039 3.919270 2.497254 2.534944 1.780610 0.000000 3.239405 2.647527 2.113066 2.170286 3.519294 4.715519 1.109538 4.964290 2.698089 4.021177 2.104561 2.409232 3.892211 3.742515 4.921876 5.638795 0.000000 6.853473 6.940645 5.635488 3.969310 3.503862 2.193637 5.379760 1.108071 3.330367 2.159071 6.350700 4.419125 4.352904 3.829221 2.445241 2.598748 5.900406 0.000000 5.888474 6.525846 4.525819 3.621300 2.927813 2.192774 4.675897 1.111239 3.163219 2.162182 5.673408 4.441913 3.889121 2.720507 3.088174 2.454456 5.386905 1.769215 0.000000 5.146944 4.662753 3.252956 2.239935 3.537350 3.953500 2.735516 3.526387 1.101246 2.129339 4.132187 2.637111 4.389454 3.882744 4.080463 5.028004 2.460207 4.213346 4.110496 0.000000 6.624382 6.579142 4.640138 3.533026 3.978488 3.524895 4.538367 2.248994 2.127098 1.099416 5.906582 4.117814 5.038544 4.164272 3.803700 4.396331 4.686945 2.497209 2.698842 2.440250 0.000000 3.638809 4.506588 1.022290 2.766060 3.346462 4.368264 2.100924 4.117526 2.708801 3.373183 3.385761 3.764305 4.116725 2.842754 5.078211 5.093947 2.560337 5.161029 4.004984 2.857027 3.911935 0.000000 2.224201 3.844836 1.020991 3.122296 3.234751 4.590311 2.110857 4.839656 3.801010 4.520532 2.595944 4.015846 3.594798 2.541780 5.355078 5.076443 2.958764 5.947200 4.657079 4.170006 5.291685 1.723460 0.000000 0.995110 2.391058 3.645831 4.186657 4.100063 5.585099 3.298434 6.578253 5.575759 6.523751 1.968847 4.372220 3.519052 3.987848 5.977981 5.871564 3.989662 7.592213 6.699424 5.998382 7.514890 4.631497 3.184420 0.000000 2.0565998 0.6657474 0.6212624 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= 135 135 136 136 136 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4094 LenP2D= 14559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.98D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.874932143282 -516.882829700993 -0.007897557710 -517.086568508030 -0.203738807037 -517.041597770052 0.044970737978 -517.153877203200 -0.112279433147 -517.161636103670 -0.007758900470 -517.161801818019 -0.000165714349 -517.161812346600 -0.000010528581 -517.161813276370 -0.000000929770 -517.161876964356 -0.000063687986 -517.161877166923 -0.000000202568 -517.161877177727 -0.000000010803 -517.161877368040 -0.000000190313 -517.161877369560 -0.000000001520 -517.161877369891 -0.000000000332 -517.161877369964 -0.000000000073 -517.161877369986 -0.000000000022 -517.161877370 17 5.150710373709e+02 -2.486427173350e+03 8.146519894855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03355362e+00 -5.22925905e-01 6.21661403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002132008 -0.011178835 0.028961549 -0.036914044 0.000704926 -0.059279289 0.002328152 -0.004199516 -0.002585300 -0.002424692 -0.008458090 -0.005640852 -0.002781282 -0.007900944 -0.001804319 0.002197956 -0.006133228 0.001479211 -0.011580780 0.015178445 -0.008707857 0.006794663 -0.007920399 0.003801984 -0.014716142 0.002920610 -0.005609692 0.019184670 0.001378407 0.005939972 0.027834818 0.009549387 0.032825239 -0.002245112 0.002077668 0.005341377 0.002662133 0.001267386 -0.000357307 0.000994509 0.002114340 0.000662050 -0.000741706 0.001095592 -0.001098375 0.000485592 -0.000535005 0.000711622 0.001499432 -0.012529534 0.007910182 0.000436945 0.000956927 0.000669744 0.000894462 -0.000272053 0.000336579 0.001041533 0.007428394 -0.003628784 0.001647182 0.007079302 -0.001542105 0.006306082 0.011696363 -0.000573947 -0.005861939 -0.007132712 0.005976651 0.000825560 0.002812571 -0.003788334 0.059279289 0.011783829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.172108021721 -517.172205897173 -0.000097875451 -517.172203752085 0.000002145088 -517.172206649768 -0.000002897683 -517.172434643966 -0.000227994198 -517.172434734801 -0.000000090835 -517.172434833945 -0.000000099144 -517.172434897290 -0.000000063345 -517.172434924934 -0.000000027644 -517.172434925915 -0.000000000981 -517.172434926023 -0.000000000108 -517.172434926019 0.000000000004 -517.172434926 12 5.146119518066e+02 -2.474399399759e+03 8.089748272722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -18.816989 -18.769089 -13.970844 -10.039854 -9.950057 -9.911848 -9.903223 -9.900269 -9.899777 -9.894745 -9.892766 -1.021093 -0.940156 -0.813377 -0.754171 -0.687889 -0.671106 -0.639346 -0.575949 -0.545131 -0.529950 -0.468934 -0.451619 -0.445836 -0.431567 -0.416997 -0.403194 -0.392926 -0.376644 -0.369693 -0.356469 -0.347763 -0.338749 -0.332521 -0.325484 -0.289083 -0.282126 -0.277453 -0.268224 -0.237032 -0.216497 -0.175872 -0.056061 -0.019565 0.030022 0.080469 0.095204 0.107334 0.110869 0.115265 0.121112 0.132316 0.140911 0.152957 0.155559 0.158534 0.171135 0.183514 0.187696 0.192688 0.197438 0.215290 0.230190 0.238507 0.242418 0.258901 0.279024 0.282060 0.295638 0.308248 0.315179 0.329997 0.334542 0.351283 0.367777 0.378490 0.391687 0.403306 0.408657 0.424753 0.435228 0.445093 0.468317 0.480495 0.486333 0.492773 0.498640 0.528688 0.547425 0.564939 0.586901 0.606034 0.633844 0.644971 0.669200 0.711676 0.720560 0.747384 0.779075 0.820231 0.827757 0.843824 0.884750 0.916688 0.926294 0.948540 0.958223 0.993803 1.015506 1.034916 1.039530 1.075753 1.090221 1.117924 1.125576 1.147418 1.176749 1.193658 1.293934 1.327234 1.364225 1.427731 1.501432 1.626390 1.714658 22.364963 22.463658 22.559084 22.593795 22.638051 22.665465 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1.15920 0.83128 0.82272 0.76367 1.10605 1.09072 0.91136 0.38058 0.36610 0.17200 1.17436 0.81405 0.72567 0.60272 0.84110 0.86613 0.90511 0.04290 -0.00322 0.12603 1.17427 0.81423 0.72023 0.64485 0.87672 0.88783 0.89959 0.10080 0.16019 0.15864 1.17430 0.81426 0.72191 0.63776 0.85227 0.88311 0.91866 0.06523 0.15092 0.20972 1.17438 0.81407 0.73404 0.60031 0.85982 0.87874 0.85379 0.06343 0.13139 0.08964 1.17428 0.81426 0.72518 0.64289 0.90339 0.85979 0.90673 0.17132 0.06337 0.17658 1.17444 0.81410 0.74903 0.52425 0.90010 0.88521 0.80141 0.01317 0.14119 0.22408 1.17447 0.81416 0.75199 0.53546 0.91385 0.88175 0.77740 0.08700 0.07398 0.19583 1.17471 0.81382 0.81246 0.25172 0.81736 0.80030 0.79528 0.14687 0.16126 0.06959 0.51048 0.24942 0.51622 0.26483 0.51137 0.29230 0.51338 0.27800 0.51473 0.27981 0.51212 0.23734 0.51232 0.27353 0.50977 0.27853 0.51516 0.27144 0.51564 0.27932 0.49873 0.21958 0.49369 0.19438 0.47149 0.14410 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.430528 -0.234166 -0.603679 -0.094850 -0.437357 -0.428118 -0.199595 -0.437790 -0.226976 -0.205893 0.156647 0.240105 0.218946 0.196324 0.208612 0.205462 0.250539 0.214144 0.211700 0.213399 0.205049 0.281690 0.311930 0.384404 0.00000 7.14432233e-01 -3.22828587e-01 7.27160809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8159 -0.8205 1.8483 2.7179 -64.6239 -65.0728 -69.7241 4.8895 -4.1035 -3.6298 1.8497 1.4008 -3.2505 4.8895 -4.1035 -3.6298 -11.3936 -10.4595 33.6747 0.1794 -18.9120 28.3173 8.3488 3.1702 3.9209 11.4963 -1595.1890 -484.3375 -316.9749 75.8491 -88.1781 38.0389 -14.9557 -44.2052 4.6577 -352.0128 -389.4009 -130.4721 -36.0156 -9.6277 -10.6318 0 -517.1724349 7.902E-9 7.529E-5 1.3751747,1.0414703,-2.4166451,3.6352507,-3.0508709,-2.6986794 C01 [X(C8H13N1O2)] 0.7144322 -0.3228286 0.7271608 @ -0.000037651 0.000000432 0.000062396 -0.000015048 0.000003264 0.000242159 0.000070666 0.000011485 0.000087068 -0.000192740 0.000196399 0.000103318 0.000038829 -0.000031777 0.000042923 -0.000004029 0.000019388 0.000020536 0.000131735 -0.000202529 -0.000158927 -0.000056335 0.000078262 0.000040198 0.000104340 0.000000084 -0.000025753 -0.000031557 -0.000104311 -0.000014521 0.000094710 0.000099045 -0.000267321 0.000042683 -0.000032963 -0.000018395 0.000014692 0.000006878 0.000036443 -0.000010124 -0.000013822 -0.000018869 0.000004090 -0.000011739 -0.000000579 -0.000010733 0.000016341 -0.000003155 -0.000040602 0.000061962 -0.000030772 0.000011726 -0.000015887 -0.000017672 0.000021148 -0.000003271 -0.000019281 0.000011774 -0.000052044 0.000010028 -0.000014724 -0.000007309 0.000012843 -0.000064909 -0.000030936 -0.000031639 -0.000013290 0.000043501 -0.000039806 -0.000054652 -0.000030453 -0.000011221 142.09109999999998 AuxInfo=1/0/N:8,10,6,9,5,4,7,11,3,1,2/CRV:2.3,4.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000222162 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,10,6,9,5,4,7,11,3,1,2/CRV:2.3,4.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18901.inp" -scrdir="/scratch/" chk=000222162-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000333 0.000084 0.010438 0.003575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.6401902097 136 316 136 42 42 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 24 24 24 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 0 142.09109999999998 AuxInfo=1/0/N:8,10,6,9,5,4,7,11,3,1,2/CRV:2.3,4.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319813 0.000000 2.661681 3.648953 0.000000 3.427969 3.116276 2.588523 0.000000 3.430566 3.747026 3.159279 1.547243 0.000000 4.963527 5.094799 4.453677 2.559010 1.546205 0.000000 2.439733 2.465288 1.460849 1.594434 2.611004 3.965940 0.000000 5.802868 6.040113 4.551684 3.042331 2.548518 1.547211 4.361479 0.000000 4.727301 4.460857 3.058284 1.520104 2.540719 2.865175 2.526399 2.532789 0.000000 5.664958 5.649058 3.938868 2.544905 2.883712 2.533479 3.704086 1.519021 1.359982 0.000000 1.403778 1.250545 2.475040 2.519898 3.060959 4.553591 1.521920 5.351470 3.843630 4.972730 0.000000 3.801081 2.769959 3.474948 1.111554 2.187455 2.969212 2.173256 3.672545 2.153507 3.193082 2.653397 0.000000 3.084654 3.312572 3.687085 2.188430 1.106697 2.189935 2.969646 3.509885 3.478348 3.939169 2.840854 2.423469 0.000000 3.217489 4.185152 2.709378 2.176054 1.109373 2.177212 2.708599 2.776270 2.939690 3.152975 3.230542 3.075852 1.781595 0.000000 5.447766 5.110220 5.106462 2.793408 2.179869 1.108129 4.337803 2.177991 3.098993 2.891224 4.826076 2.782613 2.539431 3.091918 0.000000 5.344261 5.729282 5.137162 3.517596 2.190095 1.106702 4.781920 2.191072 3.930306 3.482789 5.177039 3.919270 2.497255 2.534945 1.780610 0.000000 3.239405 2.647528 2.113065 2.170286 3.519294 4.715519 1.109538 4.964289 2.698088 4.021176 2.104561 2.409232 3.892211 3.742515 4.921875 5.638795 0.000000 6.853474 6.940645 5.635489 3.969310 3.503862 2.193637 5.379761 1.108071 3.330367 2.159072 6.350700 4.419125 4.352904 3.829222 2.445241 2.598748 5.900406 0.000000 5.888474 6.525846 4.525820 3.621299 2.927813 2.192773 4.675897 1.111239 3.163219 2.162182 5.673408 4.441913 3.889121 2.720507 3.088174 2.454457 5.386905 1.769215 0.000000 5.146944 4.662752 3.252955 2.239935 3.537350 3.953500 2.735516 3.526387 1.101245 2.129339 4.132187 2.637111 4.389454 3.882744 4.080462 5.028004 2.460206 4.213347 4.110496 0.000000 6.624382 6.579142 4.640138 3.533025 3.978488 3.524894 4.538367 2.248994 2.127098 1.099415 5.906582 4.117814 5.038544 4.164272 3.803699 4.396331 4.686945 2.497209 2.698841 2.440250 0.000000 3.638809 4.506588 1.022290 2.766060 3.346462 4.368264 2.100924 4.117526 2.708801 3.373183 3.385760 3.764306 4.116725 2.842754 5.078211 5.093948 2.560336 5.161029 4.004984 2.857027 3.911935 0.000000 2.224201 3.844836 1.020991 3.122296 3.234751 4.590311 2.110857 4.839656 3.801010 4.520532 2.595944 4.015846 3.594798 2.541781 5.355078 5.076443 2.958764 5.947200 4.657079 4.170006 5.291685 1.723460 0.000000 0.995110 2.391057 3.645831 4.186657 4.100063 5.585099 3.298434 6.578253 5.575760 6.523751 1.968847 4.372220 3.519052 3.987848 5.977981 5.871564 3.989662 7.592214 6.699424 5.998381 7.514890 4.631497 3.184420 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:8,10,6,9,5,4,7,11,3,1,2/CRV:2.3,4.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0565999 0.6657474 0.6212624 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= 4278 NPrTT= 21591 LenC2= 4094 LenP2D= 14559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.98D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.887428481356 -516.861077701904 0.026350779452 -517.066129386424 -0.205051684520 -516.963599930858 0.102529455567 -517.145324909198 -0.181724978340 -517.171977764868 -0.026652855670 -517.172129498049 -0.000151733181 -517.172172575733 -0.000043077683 -517.172176286747 -0.000003711014 -517.172436227664 -0.000259940917 -517.172435603490 0.000000624174 -517.172436642224 -0.000001038735 -517.172436641215 0.000000001010 -517.172436694220 -0.000000053005 -517.172436696526 -0.000000002306 -517.172436696625 -0.000000000100 -517.172436696648 -0.000000000023 -517.172436697 17 5.146119075184e+02 -2.474399317250e+03 8.089747828255e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691256. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.52D+02 6.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 3.32D+01 2.18D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 1.18D-01 4.60D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 2.82D-05 3.81D-04. 37 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 2.47D-09 4.57D-06. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 1.28D-13 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 328 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.426 5.118 85.074 5.012 -2.714 83.174 185.905 8.987 133.503 20.316 -1.292 164.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.400S Fri Dec 1 01:24:21 2017 -18.81699 -18.76909 -13.97084 -10.03986 -9.95006 -9.91185 -9.90322 -9.90027 -9.89978 -9.89474 -9.89277 -1.02109 -0.94016 -0.81338 -0.75417 -0.68789 -0.67111 -0.63935 -0.57595 -0.54513 -0.52995 -0.46894 -0.45162 -0.44584 -0.43157 -0.41700 -0.40319 -0.39293 -0.37665 -0.36969 -0.35647 -0.34776 -0.33875 -0.33252 -0.32549 -0.28908 -0.28213 -0.27745 -0.26822 -0.23703 -0.21650 -0.17587 -0.05606 -0.01957 0.03002 0.08047 0.09520 0.10733 0.11087 0.11526 0.12111 0.13232 0.14091 0.15296 0.15556 0.15854 0.17113 0.18351 0.18770 0.19269 0.19744 0.21529 0.23019 0.23851 0.24242 0.25890 0.27902 0.28206 0.29564 0.30825 0.31518 0.32999 0.33454 0.35128 0.36778 0.37849 0.39169 0.40330 0.40865 0.42476 0.43523 0.44509 0.46832 0.48049 0.48633 0.49277 0.49865 0.52868 0.54742 0.56494 0.58690 0.60603 0.63384 0.64497 0.66920 0.71166 0.72056 0.74738 0.77907 0.82023 0.82775 0.84382 0.88475 0.91669 0.92629 0.94854 0.95821 0.99380 1.01551 1.03491 1.03953 1.07575 1.09022 1.11792 1.12558 1.14742 1.17675 1.19366 1.29394 1.32724 1.36422 1.42773 1.50144 1.62640 1.71466 22.36496 22.46366 22.55908 22.59380 22.63805 22.66546 22.66813 22.72393 31.49725 41.45212 41.53911 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.430531 -0.234169 -0.603689 -0.094909 -0.437299 -0.428156 -0.199535 -0.437736 -0.226998 -0.205898 0.156628 0.240120 0.218937 0.196314 0.208616 0.205468 0.250534 0.214137 0.211690 0.213409 0.205046 0.281692 0.311924 0.384405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.046126 -0.234169 -0.010073 0.145211 -0.022048 -0.014073 0.050999 -0.011909 -0.013589 -0.000852 0.156628 0.00000 7.35042847e-01 -3.23066439e-01 7.06212055e-01 1.18425836e+02 5.11772879e+00 8.50741584e+01 5.01185951e+00 -2.71421233e+00 8.31741585e+01 -1.9236 -0.0007 0.0002 0.0005 6.3304 22.3262 53.2141 67.3741 76.2814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1933 66.9150 76.1889 133.4452 204.8805 239.5306 248.3362 272.3417 309.7551 359.8547 421.9794 449.0510 497.2731 520.4039 554.1408 591.1172 633.5826 654.4015 724.6254 742.8966 789.6945 811.9483 860.9325 880.5280 930.3477 942.5665 982.2487 994.0935 1019.5823 1054.0111 1082.6725 1094.5421 1118.5216 1141.8514 1175.2859 1192.2381 1229.2368 1240.7533 1252.3257 1276.2214 1298.3958 1321.7513 1336.4065 1340.3344 1350.5333 1366.0642 1386.6667 1454.4373 1465.5200 1471.3277 1618.9425 1660.4945 1668.3938 2953.9606 2955.0384 2969.8007 2976.4138 2980.3455 3011.0698 3034.0316 3045.4530 3074.2951 3113.8803 3491.6187 3521.1428 3630.3298 6.0168 3.6778 3.8058 4.1865 1.6803 3.5714 1.4063 1.9249 4.2741 2.8132 3.1624 2.3663 4.1935 1.5611 2.1865 2.1615 2.1249 2.2192 1.5471 2.9877 2.4609 4.2526 2.9730 1.5886 2.6831 2.2236 1.3010 2.1298 2.0863 2.0664 1.5926 2.0587 1.7339 1.2811 1.2657 1.4042 1.3006 1.2774 1.4078 1.1785 1.9084 1.3173 1.4473 1.5995 1.7395 1.6160 1.5249 1.0900 1.0877 1.0898 1.0980 8.4031 6.9131 1.0651 1.0812 1.0612 1.0843 1.0636 1.0929 1.0982 1.1036 1.0844 1.0976 1.0446 1.0641 1.0998 0.0100 0.0097 0.0130 0.0439 0.0416 0.1207 0.0511 0.0841 0.2416 0.2146 0.3318 0.2811 0.6110 0.2491 0.3956 0.4450 0.5026 0.5599 0.4786 0.9715 0.9042 1.6518 1.2983 0.7257 1.3683 1.1639 0.7396 1.2401 1.2778 1.3526 1.0999 1.4531 1.2781 0.9841 1.0301 1.1760 1.1578 1.1586 1.3008 1.1309 1.8955 1.3559 1.5230 1.6930 1.8693 1.7768 1.7276 1.3585 1.3763 1.3900 1.6956 13.6509 11.3376 5.4761 5.5628 5.5146 5.6595 5.5665 5.8382 5.9563 6.0309 6.0385 6.2703 7.5035 7.7735 8.5396 2.0847 0.4538 1.9133 0.6392 16.0804 1.5644 21.2236 6.3077 2.8911 9.4133 55.3705 5.4193 31.0697 188.1877 138.0318 19.2061 32.4836 167.0043 21.1241 9.1708 5.0567 12.4882 3.6738 5.6276 10.4721 3.8856 5.3691 4.7303 216.5702 26.9557 2.1843 1.4810 46.2257 9.8718 12.3839 0.9599 1.6096 1.1092 1.2655 1.0017 36.4516 6.9118 0.7183 2.5699 2.7992 19.3766 1.0656 10.3281 8.4770 7.9132 66.7268 183.4147 21.0587 31.1684 11.2982 24.6588 37.7674 27.2687 48.4953 42.0398 59.8328 9.4031 49.6185 4.5606 28.8148 16.5942 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.29 -0.22 0.03 -0.26 0.23 0.03 0.05 0.02 -0.08 0.00 -0.05 -0.08 -0.03 -0.04 -0.06 0.01 0.02 0.09 0.02 0.00 -0.07 -0.08 0.07 0.19 0.01 -0.06 -0.09 -0.03 0.01 0.04 -0.01 0.03 0.00 -0.01 -0.04 -0.08 0.02 -0.07 -0.14 -0.15 -0.07 -0.07 0.14 0.01 0.11 -0.03 0.03 0.13 0.01 -0.01 -0.07 -0.01 0.09 0.36 -0.26 0.13 0.19 0.04 -0.10 -0.19 -0.04 0.01 0.03 0.03 0.10 -0.17 0.23 -0.04 -0.05 0.26 -0.19 0.08 0.01 0.12 0.09 0.06 -0.16 0.09 0.10 0.02 -0.06 0.00 0.03 -0.11 -0.05 -0.08 -0.22 -0.01 0.00 -0.11 0.01 0.01 -0.05 -0.10 0.01 0.14 0.01 0.03 0.02 -0.04 0.03 0.15 0.03 -0.02 0.05 0.00 0.14 -0.15 -0.01 -0.08 -0.40 -0.17 -0.21 -0.19 0.12 0.13 -0.14 -0.05 -0.07 -0.19 -0.06 -0.01 -0.05 -0.03 0.07 0.29 -0.29 -0.08 0.16 0.05 0.05 0.03 -0.04 0.05 0.26 0.15 -0.06 -0.08 0.02 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