Gaussian 09 GINC-KIMIK2025 CBGUSER 000228138 EM64L-G09RevD.01 7-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 226.12139999999988 0 1 AuxInfo=1/0/N:15,17,11,13,14,9,7,12,16,10,8,6,3,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s8;s7;s2s10;s11s12;s9;s9;s1s3s14;s2;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8511.inp" -scrdir="/scratch/" chk=000228138.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 000228138 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 13 14 14 15 15 15 17 17 17 8 16 12 17 16 6 6 10 8 9 11 10 14 15 12 13 18 13 19 16 20 21 22 23 24 25 26 1.3423 1.4832 1.3511 1.4533 1.1925 1.2151 1.2152 1.4767 1.4154 1.4501 1.4191 1.4245 1.3625 1.4894 1.4025 1.3741 1.0938 1.429 1.091 1.4338 1.0932 1.1014 1.1015 1.1015 1.1 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 12 4 4 5 8 8 9 1 1 7 7 7 14 6 6 8 7 7 13 2 2 10 11 11 12 9 9 16 9 9 9 21 21 22 1 1 3 2 2 2 24 24 25 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 17 5 10 10 9 11 11 7 10 10 14 15 15 8 12 12 13 18 18 10 13 13 12 19 19 16 20 20 21 22 23 22 23 23 3 14 14 24 25 26 25 26 26 121.5991 121.7278 125.5188 117.2104 117.2091 118.2541 117.8211 123.9248 122.0987 115.8155 122.0858 119.6219 119.59 120.7882 118.2761 123.7966 117.9273 121.3345 119.1388 119.5266 129.1715 110.3148 120.5137 120.3175 121.8657 117.8168 123.5443 121.9302 114.5255 112.8269 111.6284 111.6476 106.4171 106.4157 107.5459 110.1082 114.882 135.0098 101.1454 110.4077 110.4066 110.6421 110.6424 112.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 17 17 12 12 12 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 7 7 15 15 7 7 7 14 14 14 6 6 8 8 7 7 18 18 2 2 10 10 9 9 20 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 8 8 16 16 12 12 17 17 17 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 7 10 3 14 10 13 24 25 26 8 12 8 12 1 10 1 10 14 15 14 15 13 18 13 18 6 12 6 12 16 20 16 20 21 22 23 21 22 23 2 13 2 13 12 19 12 19 11 19 11 19 1 3 1 3 0.0172 -179.9839 179.974 -0.0275 -0.0087 179.9936 -179.9922 62.8355 -62.8201 91.3141 -88.6824 -91.3813 88.6222 0.0041 -179.9948 -179.9948 0.0063 -0.0139 179.9931 179.985 -0.008 -0.0078 179.9917 179.9934 -0.0072 0.0053 -179.998 -179.9957 0.001 0.0019 -179.999 179.9948 -0.0061 -179.8552 60.3588 -60.0574 0.1519 -119.6341 119.9497 -0.008 179.9895 179.9955 -0.007 0.0019 -179.9969 -179.9975 0.0037 -179.9964 0.0025 0.0057 -179.9954 0.0179 -179.9842 -179.9812 0.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6594 LenP2D= 22332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.99D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00563 0.00895 0.01314 0.01470 0.01541 0.01577 0.01696 0.01812 0.01908 0.02008 0.02044 0.02094 0.02154 0.02187 0.02280 0.02733 0.06116 0.07275 0.07316 0.08924 0.10016 0.10238 0.10651 0.14026 0.15728 0.15937 0.16009 0.16018 0.16045 0.16075 0.16130 0.17098 0.17344 0.22418 0.22797 0.23660 0.24195 0.24763 0.24963 0.25108 0.25376 0.25672 0.26238 0.27617 0.28966 0.33247 0.33513 0.33520 0.33539 0.33747 0.33995 0.34136 0.34372 0.34474 0.34742 0.36568 0.36852 0.37821 0.38796 0.40590 0.41950 0.42272 0.43218 0.48760 0.49231 0.50383 0.53185 0.71468 0.77312 0.95311 0.96400 RFO step: Lambda=-3.58710418D-07. 1 2 3 0.00211079 0.00000611 0.00000000 0.00000310 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.61620 2.79191 2.61392 2.79339 2.34431 2.44483 2.42710 2.79911 2.69002 2.75833 2.69486 2.68646 2.61334 2.85781 2.68473 2.63473 2.06691 2.69783 2.06532 2.74951 2.06597 2.08143 2.09058 2.09027 2.07701 2.08227 2.08804 2.11867 2.15346 2.17867 2.03718 2.06732 2.06592 2.05256 2.16464 2.13073 2.03603 2.11578 2.08283 2.09387 2.10648 2.04826 2.13374 2.09988 2.11993 2.08433 2.07891 2.24198 1.97706 2.06389 2.11417 2.12637 2.04252 2.16278 2.11357 2.00681 1.93833 1.94045 1.94118 1.88442 1.88589 1.87084 2.03117 2.00500 2.24701 1.81610 1.93268 1.93710 1.93120 1.91821 1.92604 -0.02545 -3.12873 3.14114 0.00146 -0.22404 2.89254 -2.84607 1.36169 -0.78378 1.99745 -1.08953 -1.13914 2.05706 0.03134 3.13289 -3.09852 0.00303 -0.01320 3.12904 3.11584 -0.02510 -0.00903 3.13903 -3.13816 0.00989 0.02668 3.11478 -3.07695 0.01115 -0.01079 3.13949 3.13015 -0.00276 -3.12426 1.06023 -1.02321 0.01799 -2.08070 2.11904 -0.10133 3.06635 3.09645 -0.01906 0.00085 -3.12348 3.13600 0.01168 -3.10609 0.01904 0.01327 3.13840 0.01666 -3.12273 -3.13313 0.01066 0.00014 0.00007 0.00018 0.00017 0.00006 -0.00015 0.00014 -0.00006 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00005 -0.00006 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00012 0.00010 0.00002 0.00002 0.00001 -0.00002 0.00011 -0.00006 -0.00004 0.00001 -0.00007 0.00006 0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00036 0.00010 0.00017 0.00004 0.00030 0.00015 -0.00044 0.00009 -0.00001 -0.00003 0.00012 0.00006 0.00005 0.00005 0.00005 0.00002 -0.00004 0.00000 -0.00013 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00029 -0.00021 0.00002 0.00019 0.00001 0.00003 -0.00004 0.00000 0.00016 -0.00019 -0.00002 0.00010 -0.00008 0.00000 -0.00019 0.00015 0.00012 0.00000 -0.00012 -0.00007 0.00009 -0.00003 -0.00008 -0.00019 0.00027 0.00012 -0.00004 -0.00008 -0.00010 -0.00009 -0.00005 0.00014 0.00013 0.00000 0.00001 -0.00007 0.00006 0.00021 -0.00021 0.00000 0.00019 -0.00010 -0.00007 -0.00029 0.00042 0.00050 -0.00010 -0.00341 -0.00335 0.00444 0.00420 0.00444 0.00388 0.00476 0.00408 0.00496 0.00044 -0.00029 0.00074 0.00001 -0.00021 -0.00008 -0.00053 -0.00040 0.00005 -0.00001 0.00037 0.00031 0.00018 -0.00069 0.00087 0.00000 -0.00019 -0.00002 -0.00031 -0.00014 0.00010 0.00007 0.00016 0.00023 0.00019 0.00029 -0.00093 -0.00099 -0.00002 -0.00008 -0.00013 0.00012 -0.00007 0.00018 0.00008 -0.00016 0.00014 -0.00010 0.00033 -0.00035 0.00017 -0.00052 0.00016 -0.00002 0.00022 0.00039 -0.00001 -0.00027 0.00006 -0.00002 -0.00008 0.00003 -0.00008 -0.00004 -0.00008 -0.00003 -0.00008 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00007 -0.00018 -0.00028 0.00012 0.00013 -0.00025 0.00010 -0.00010 0.00000 0.00004 -0.00019 0.00017 -0.00010 0.00001 0.00009 -0.00010 0.00017 -0.00010 0.00000 0.00004 -0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00029 0.00026 0.00002 0.00012 -0.00014 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00011 0.00013 -0.00002 -0.00010 -0.00004 -0.00007 0.00000 -0.00007 0.00026 0.00011 -0.00021 -0.00001 0.00013 -0.00175 -0.00092 0.00038 0.00046 0.00021 -0.00053 0.00000 -0.00088 -0.00036 -0.00022 0.00011 -0.00001 0.00031 0.00008 0.00009 -0.00014 -0.00013 -0.00024 0.00002 -0.00002 0.00024 0.00072 0.00022 0.00041 -0.00009 0.00016 0.00010 0.00015 0.00009 0.00024 0.00021 0.00025 0.00025 0.00022 0.00026 0.00013 -0.00074 0.00066 -0.00021 -0.00006 0.00004 -0.00032 -0.00022 -0.00045 -0.00055 0.00028 0.00019 -0.00027 -0.00010 -0.00021 -0.00005 0.00023 0.00035 0.00032 0.00057 0.00003 0.00003 0.00022 -0.00046 0.00001 0.00002 -0.00010 0.00009 -0.00002 0.00003 -0.00003 0.00008 0.00003 -0.00007 -0.00003 -0.00012 0.00001 -0.00005 -0.00001 -0.00003 0.00000 -0.00007 -0.00007 -0.00024 -0.00057 -0.00009 0.00015 -0.00006 0.00011 -0.00007 -0.00005 0.00004 -0.00003 -0.00002 -0.00012 0.00011 0.00001 -0.00010 -0.00002 0.00005 0.00012 0.00005 -0.00017 -0.00003 0.00007 -0.00002 -0.00006 -0.00048 0.00053 0.00014 0.00009 -0.00023 -0.00009 -0.00012 -0.00006 0.00016 0.00014 -0.00002 -0.00010 0.00006 0.00005 0.00011 -0.00024 -0.00008 0.00018 -0.00017 0.00018 -0.00018 0.00021 0.00049 0.00003 -0.00516 -0.00427 0.00482 0.00466 0.00465 0.00336 0.00476 0.00320 0.00460 0.00023 -0.00018 0.00073 0.00032 -0.00012 0.00001 -0.00066 -0.00053 -0.00019 0.00002 0.00035 0.00055 0.00090 -0.00047 0.00128 -0.00009 -0.00002 0.00009 -0.00016 -0.00005 0.00034 0.00028 0.00042 0.00048 0.00041 0.00055 -0.00080 -0.00173 0.00064 -0.00028 -0.00019 0.00016 -0.00039 -0.00004 -0.00037 -0.00071 0.00042 0.00008 0.00007 -0.00046 -0.00004 -0.00056 2.61643 2.79226 2.61423 2.79396 2.34435 2.44486 2.42731 2.79866 2.69002 2.75835 2.69476 2.68654 2.61332 2.85783 2.68470 2.63481 2.06694 2.69776 2.06529 2.74939 2.06598 2.08138 2.09057 2.09024 2.07701 2.08219 2.08797 2.11843 2.15289 2.17858 2.03733 2.06726 2.06604 2.05249 2.16459 2.13077 2.03600 2.11576 2.08271 2.09398 2.10650 2.04817 2.13372 2.09993 2.12005 2.08438 2.07874 2.24194 1.97713 2.06387 2.11412 2.12589 2.04305 2.16292 2.11365 2.00658 1.93823 1.94033 1.94112 1.88458 1.88604 1.87083 2.03106 2.00506 2.24706 1.81621 1.93244 1.93702 1.93139 1.91804 1.92623 -0.02563 -3.12852 -3.14156 0.00149 -0.22920 2.88827 -2.84125 1.36634 -0.77913 2.00081 -1.08478 -1.13594 2.06166 0.03157 3.13271 -3.09779 0.00336 -0.01332 3.12905 3.11518 -0.02563 -0.00921 3.13904 -3.13781 0.01044 0.02757 3.11430 -3.07567 0.01105 -0.01081 3.13958 3.12999 -0.00281 -3.12392 1.06051 -1.02280 0.01847 -2.08029 2.11959 -0.10213 3.06462 3.09709 -0.01934 0.00066 -3.12332 3.13561 0.01163 -3.10645 0.01833 0.01370 3.13848 0.01673 -3.12319 -3.13317 0.01010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000041 0.008440 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.248355e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 13 14 14 15 15 15 17 17 17 8 16 12 17 16 6 6 10 8 9 11 10 14 15 12 13 18 13 19 16 20 21 22 23 24 25 26 1.3844 1.4774 1.3832 1.4782 1.2406 1.2937 1.2844 1.4812 1.4235 1.4596 1.4261 1.4216 1.3829 1.5123 1.4207 1.3942 1.0938 1.4276 1.0929 1.455 1.0933 1.1014 1.1063 1.1061 1.0991 1.1019 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 12 4 4 5 8 8 9 1 1 7 7 7 14 6 6 8 7 7 13 2 2 10 11 11 12 9 9 16 9 9 9 21 21 22 1 1 3 2 2 2 24 24 25 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 17 5 10 10 9 11 11 7 10 10 14 15 15 8 12 12 13 18 18 10 13 13 12 19 19 16 20 20 21 22 23 22 23 23 3 14 14 24 25 26 25 26 26 121.3906 123.3841 124.8288 116.7219 118.4486 118.3688 117.603 124.0245 122.0816 116.6558 121.2254 119.3374 119.97 120.6927 117.3569 122.2543 120.3145 121.4628 119.4235 119.1128 128.4558 113.2772 118.2524 121.1332 121.832 117.0278 123.9181 121.0985 114.9818 111.0578 111.1797 111.2213 107.9694 108.0537 107.1915 116.3774 114.8782 128.7443 104.0547 110.7347 110.9875 110.6499 109.9052 110.3541 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 8 8 17 17 12 12 12 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 7 7 15 15 7 7 7 14 14 14 6 6 8 8 7 7 18 18 2 2 10 10 9 9 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 8 8 16 16 12 12 17 17 17 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 7 10 3 14 10 13 24 25 26 8 12 8 12 1 10 1 10 14 15 14 15 13 18 13 18 6 12 6 12 16 20 16 20 21 22 23 21 22 23 2 13 2 13 12 19 12 19 11 19 11 19 1 3 1 -1.4582 -179.263 -180.0262 0.0834 -12.8367 165.7303 -163.0678 78.0189 -44.9072 114.4456 -62.4257 -65.2677 117.861 1.7956 179.5013 -177.5319 0.1737 -0.7564 179.2808 178.5246 -1.4382 -0.5173 179.8529 -179.8033 0.5668 1.5284 178.4635 -176.2965 0.6386 -0.6181 179.8793 179.3445 -0.1581 -179.0068 60.7469 -58.6258 1.0309 -119.2154 121.4119 -5.8055 175.6889 177.4136 -1.0921 0.0486 -178.962 179.6795 0.669 -177.9656 1.0907 0.7605 179.8168 0.9548 -178.9193 -179.5151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,17,11,13,14,9,7,12,16,10,8,6,3,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s8;s7;s2s10;s11s12;s9;s9;s1s3s14;s2;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.824699 0.000000 2.199541 7.023124 0.000000 3.233222 3.595119 4.940117 0.000000 3.234064 3.594250 4.941523 2.160753 0.000000 2.710132 3.082532 4.640504 1.215139 1.215152 0.000000 2.413318 4.169399 4.043848 4.474621 4.475036 3.810350 0.000000 1.342306 3.723191 3.444315 3.183139 3.183632 2.490530 1.415360 0.000000 2.818581 5.619489 3.618874 5.540314 5.540901 4.945611 1.450110 2.459518 0.000000 2.344416 2.487213 4.538986 2.301776 2.301771 1.476690 2.484820 1.424486 3.787137 0.000000 3.675834 3.568609 5.455679 4.984808 4.984970 4.310243 1.419081 2.427309 2.532503 2.834743 0.000000 3.618978 1.351124 5.810599 3.221493 3.221075 2.539974 2.833436 2.422268 4.282210 1.402459 2.431509 0.000000 4.136614 2.282111 6.189249 4.500805 4.500629 3.839502 2.435132 2.795297 3.782942 2.458431 1.374061 1.428953 0.000000 2.458713 6.407989 2.428255 5.563000 5.563874 5.054206 2.431495 2.794236 1.362451 4.217786 3.752183 5.059994 4.865966 0.000000 4.307620 6.480590 4.903723 6.901772 6.902243 6.304225 2.540474 3.822995 1.489380 5.024501 2.979868 5.218955 4.353913 2.480300 0.000000 1.483178 6.169808 1.192493 4.617077 4.618200 4.184586 2.872262 2.467373 2.463966 3.739847 4.290045 4.888363 5.105629 1.433836 3.825292 0.000000 5.247066 1.453297 7.369620 3.168106 3.166736 2.862461 5.204748 4.419029 6.629080 3.004935 4.862299 2.450071 3.668324 7.210677 7.657226 6.702705 0.000000 4.575226 4.418887 6.136496 6.057229 6.057444 5.404035 2.173006 3.419874 2.772119 3.928573 1.093844 3.422862 2.136817 4.122200 2.626000 4.945192 5.791464 0.000000 5.226427 2.426033 7.275234 5.310675 5.310351 4.701928 3.435007 3.885751 4.687242 3.427231 2.158970 2.164987 1.090997 5.856577 5.019348 6.179988 3.876820 2.489235 0.000000 3.432805 7.490714 2.735165 6.562026 6.562938 6.095091 3.442441 3.885853 2.150972 5.308326 4.674499 6.140826 5.868803 1.093157 2.725756 2.133573 8.303437 4.875244 6.818530 0.000000 4.858058 7.535440 4.972845 7.677014 7.676862 7.114481 3.480232 4.627690 2.168907 5.927076 4.071310 6.248697 5.444178 2.618672 1.101412 4.052450 8.667884 3.709565 6.120456 2.394692 0.000000 4.815721 6.457204 5.567572 7.061119 7.328769 6.588975 2.860253 4.186288 2.154308 5.252470 2.967488 5.271404 4.277792 3.213441 1.101537 4.476579 7.697457 2.425537 4.812003 3.490157 1.764168 0.000000 4.815862 6.453810 5.569777 7.326771 7.060671 6.587584 2.858470 4.185155 2.154519 5.250535 2.963831 5.268366 4.274004 3.215405 1.101502 4.478212 7.694427 2.421004 4.807693 3.493206 1.764123 1.777151 0.000000 6.321824 1.984990 8.459837 4.187598 4.186179 3.958696 6.086267 5.428349 7.530934 4.038072 5.553434 3.257878 4.248863 8.203381 8.455448 7.764777 1.100031 6.379285 4.183045 9.296021 9.500126 8.427560 8.424157 0.000000 5.092591 2.103495 7.131312 2.505145 3.196485 2.633057 5.324602 4.413164 6.697148 3.035297 5.147178 2.789370 4.070708 7.164619 7.803567 6.550231 1.096182 6.117754 4.400139 8.244114 8.773711 7.788476 7.991625 1.806064 0.000000 5.092403 2.103491 7.131309 3.197922 2.503741 2.633169 5.324351 4.412965 6.696838 3.035185 5.146984 2.789259 4.070576 7.164369 7.803200 6.550101 1.096194 6.117576 4.400057 8.243835 8.772791 7.994267 7.785675 1.806077 1.828010 0.000000 0.7723117 0.3898245 0.2703183 -14.24163 -10.03785 -10.01083 -10.00900 -9.97756 -9.96612 -9.96463 -9.94455 -9.93922 -9.93325 -9.93027 -9.92168 -1.19472 -1.04521 -1.02334 -1.02321 -0.98456 -0.82810 -0.79844 -0.75420 -0.72528 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82749 -18.82649 -18.81717 -18.81716 -18.76783 -14.24163 -10.03785 -10.01083 -10.00900 -9.97756 -9.96612 -9.96463 -9.94455 -9.93922 -9.93325 -9.93027 -9.92168 -1.19472 -1.04521 -1.02334 -1.02321 -0.98456 -0.82810 -0.79844 -0.75420 -0.72528 -0.68815 -0.67869 -0.64659 -0.61994 -0.58470 -0.55367 -0.54170 -0.51690 -0.51062 -0.49117 -0.47220 -0.47016 -0.46572 -0.44928 -0.43652 -0.42462 -0.42199 -0.40486 -0.39863 -0.38243 -0.38041 -0.37689 -0.37477 -0.35132 -0.34419 -0.32001 -0.31462 -0.31351 -0.29534 -0.27867 -0.27198 -0.27014 -0.24800 -0.23185 -0.21497 -0.12813 -0.10679 -0.06430 -0.04497 0.01450 0.02636 0.05034 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85924 0.95302 0.89540 1.07682 1.14264 1.22327 0.23922 0.27907 0.44757 1.13226 0.85939 0.94462 0.88283 0.99491 1.17362 1.29150 0.15369 0.33752 0.45916 1.13245 0.85917 0.97918 0.82624 1.27958 1.10122 1.02958 0.38697 0.19545 0.34762 1.13263 0.85886 0.98744 0.90376 1.06958 1.19412 1.07570 0.33896 0.33650 0.24307 1.13263 0.85886 0.98743 0.90376 1.08534 1.27537 0.97870 0.34785 0.38711 0.18364 1.15948 0.83057 0.89590 0.58015 1.00069 1.01754 0.96847 0.27395 0.20464 0.05790 1.17419 0.81386 0.74360 0.45938 0.91111 0.90702 0.84655 -0.11519 -0.22102 0.22814 1.17434 0.81369 0.77186 0.34236 0.90899 0.84864 0.81148 -0.00765 0.03969 0.18308 1.17443 0.81385 0.76770 0.32913 0.91961 0.93837 0.71743 -0.20881 -0.08674 0.19215 1.17414 0.81391 0.74657 0.32267 0.89786 0.81214 0.93471 0.02992 -0.06639 0.24024 1.17434 0.81396 0.75130 0.57127 0.94070 0.93496 0.75538 0.07426 0.12006 0.23586 1.17440 0.81386 0.77701 0.32550 0.79047 0.95751 0.80914 -0.02717 -0.03611 0.18693 1.17430 0.81403 0.74706 0.56120 0.93622 0.91048 0.79924 0.07112 0.13677 0.23746 1.17424 0.81407 0.74461 0.55208 0.94734 0.89572 0.82833 0.23546 0.05604 0.25490 1.17414 0.81429 0.72221 0.73982 0.92495 0.89989 0.93156 0.23387 0.17546 0.21028 1.17457 0.81379 0.80591 0.21383 0.76500 0.93763 0.78013 0.14378 0.08879 0.15444 1.17431 0.81425 0.74929 0.70501 0.83480 0.83478 0.98674 0.14017 0.12107 0.18581 0.51663 0.23125 0.51021 0.22104 0.50942 0.23307 0.50998 0.24260 0.50725 0.24722 0.50730 0.24730 0.51266 0.23927 0.51334 0.23505 0.51332 0.23502 0.0978 7.2345 -0.9204 7.2934 -80.7050 -104.9374 -101.4872 -9.9069 2.2354 1.6719 15.0048 -9.2275 -5.7773 -9.9069 2.2354 1.6719 27.8723 14.2912 -64.1439 -6.0570 25.0667 -19.7628 -5.6541 -14.9233 -30.2785 -0.3549 -2774.7490 -1567.2620 -247.3232 -43.3175 -35.1962 -8.0888 84.4461 -88.5452 88.2257 -883.4510 -594.9951 -320.7882 38.8251 -19.1209 29.6233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,17,11,13,14,9,7,12,16,10,8,6,3,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s8;s7;s2s10;s11s12;s9;s9;s1s3s14;s2;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911456 0.000000 2.313075 7.224415 0.000000 3.603267 3.282539 5.531618 0.000000 2.893356 3.967001 4.639120 2.285039 0.000000 2.724717 3.078372 4.804806 1.293750 1.284365 0.000000 2.456911 4.250422 4.146289 4.627933 4.398699 3.804672 0.000000 1.384433 3.785009 3.580436 3.393401 3.036236 2.479981 1.423495 0.000000 2.854778 5.710035 3.673127 5.781005 5.374777 4.951479 1.459646 2.476169 0.000000 2.388211 2.525072 4.700354 2.364576 2.378265 1.481226 2.479005 1.421611 3.794122 0.000000 3.726256 3.651486 5.567468 4.995954 5.058509 4.299988 1.426059 2.437447 2.548265 2.821633 0.000000 3.699378 1.383226 5.997368 3.074494 3.480884 2.541364 2.876697 2.465403 4.335284 1.420698 2.457700 0.000000 4.196931 2.347808 6.334518 4.380096 4.702074 3.824510 2.460302 2.814291 3.818272 2.444722 1.394241 1.427631 0.000000 2.471509 6.499206 2.432125 5.897255 5.277417 5.063839 2.453779 2.814013 1.382918 4.235025 3.783415 5.123983 4.912923 0.000000 4.367000 6.598111 4.948410 7.124034 6.805080 6.332411 2.573514 3.863593 1.512287 5.051982 3.015936 5.289690 4.410144 2.516839 0.000000 1.477415 6.253824 1.240558 5.010307 4.240991 4.195934 2.910719 2.496030 2.504990 3.768697 4.334761 4.959286 5.160111 1.454979 3.884650 0.000000 5.350875 1.478197 7.598010 2.960759 3.566792 2.932144 5.294826 4.501235 6.725665 3.093670 4.949785 2.519633 3.742018 7.308852 7.775694 6.797846 0.000000 4.627638 4.497904 6.235448 6.060782 6.133336 5.393550 2.182307 3.432537 2.792002 3.915308 1.093761 3.441146 2.150373 4.160785 2.663743 4.996996 5.871917 0.000000 5.288791 2.488789 7.420495 5.122132 5.582544 4.691894 3.460010 3.906755 4.722307 3.419637 2.178482 2.156542 1.092923 5.904981 5.073493 6.236469 3.946176 2.502999 0.000000 3.446370 7.581240 2.693217 6.922511 6.253647 6.110064 3.459496 3.906369 2.160904 5.326793 4.699440 6.202693 5.911614 1.093263 2.743814 2.157723 8.400641 4.907136 6.862152 0.000000 4.879181 7.639830 4.948640 7.920260 7.496751 7.118580 3.494196 4.643036 2.167304 5.934528 4.101556 6.306709 5.494172 2.618982 1.101447 4.073945 8.768399 3.754044 6.174805 2.379858 0.000000 4.872623 6.582300 5.608729 7.237625 7.257329 6.605983 2.892026 4.227760 2.172507 5.278595 2.998628 5.339403 4.330716 3.244849 1.106286 4.528120 7.858668 2.454742 4.864586 3.504967 1.785749 0.000000 4.875152 6.549329 5.633528 7.499346 7.018521 6.611772 2.878154 4.212184 2.172906 5.262078 2.988743 5.319252 4.316128 3.257668 1.106126 4.543564 7.753407 2.452486 4.847028 3.524708 1.786574 1.780659 0.000000 6.416379 2.045047 8.673784 3.987485 4.580351 4.026402 6.174141 5.504201 7.621920 4.120988 5.648890 3.332892 4.339143 8.292372 8.570633 7.849018 1.099108 6.469489 4.281571 9.382121 9.597280 8.610707 8.459867 0.000000 5.354040 2.133671 7.524124 2.315364 3.516446 2.752985 5.603802 4.668416 6.997256 3.262090 5.405466 2.969127 4.276619 7.461936 8.133106 6.821177 1.101888 6.373098 4.573543 8.547458 9.090585 8.163698 8.251309 1.810082 0.000000 5.022539 2.139151 7.183136 3.044654 2.898941 2.653614 5.231958 4.320373 6.595643 2.992309 5.079217 2.766598 4.031951 7.059909 7.722818 6.456294 1.104945 6.044894 4.393028 8.133356 8.662869 7.960229 7.657046 1.804411 1.811635 0.000000 0.7577671 0.3771497 0.2622009 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6576 LenP2D= 22207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.10D-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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -853.853352462985 -853.185471952233 0.667880510752 -852.153947978423 1.031523973810 -854.052448422562 -1.898500444139 -854.233873056489 -0.181424633927 -854.260397148309 -0.026524091820 -854.271364403616 -0.010967255306 -854.271905022805 -0.000540619190 -854.271990722413 -0.000085699607 -854.272022406738 -0.000031684326 -854.272093723831 -0.000071317093 -854.272129661108 -0.000035937278 -854.272141080864 -0.000011419756 -854.272123307028 0.000017773836 -854.272123298004 0.000000009024 -854.272123615560 -0.000000317556 -854.272123689698 -0.000000074137 -854.272123739848 -0.000000050150 -854.272123741902 -0.000000002055 -854.272123742426 -0.000000000524 -854.272123742502 -0.000000000076 -854.272123742491 0.000000000012 -854.272123742 22 8.517371210450e+02 -4.412715088149e+03 1.499457250049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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. 3.84873264e-02 2.84625920e+00 -3.62109461e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000395377 -0.009592890 0.001211279 0.017022691 0.004911120 0.000163793 -0.044556288 -0.070194833 0.006892094 0.022217583 -0.050891411 -0.084219736 0.013940649 -0.027808616 0.095953089 -0.030993042 0.063531548 -0.009560989 -0.000225741 0.001948721 -0.000246080 0.019945561 0.011890460 -0.000624881 0.009541972 0.008924186 -0.000689279 -0.018214651 0.018595792 -0.003197595 -0.013299292 0.007532985 -0.001570450 -0.010095936 0.011562773 -0.001975807 0.002534279 -0.001806796 0.000351604 -0.017878723 -0.013143935 0.000852987 -0.010645063 0.010388569 -0.001812953 0.034363671 0.041214865 -0.003660746 0.012931721 0.007399568 -0.000326520 0.000176590 0.000188502 -0.000030417 0.002077483 -0.000629596 0.000174719 -0.000311522 0.001528913 -0.000204841 -0.000249903 -0.003367382 0.000416533 0.002433965 0.001976776 -0.001945363 0.002326342 0.002430679 0.001578484 0.003560578 -0.007176212 0.001080413 0.001979766 -0.004980394 -0.001344139 0.001812688 -0.004433390 0.002734800 0.095953089 0.022274576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.297916887599 -854.297974856994 -0.000057969395 -854.297971007083 0.000003849911 -854.297975197385 -0.000004190302 -854.297975647906 -0.000000450520 -854.297975760088 -0.000000112182 -854.297975780804 -0.000000020716 -854.297975781753 -0.000000000949 -854.297975781832 -0.000000000079 -854.297975781840 -0.000000000008 -854.297975782 10 8.505399763826e+02 -4.376620238124e+03 1.482278146982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836272 -18.831407 -18.817453 -18.816012 -18.770207 -14.226444 -10.043542 -10.019863 -10.017933 -9.990379 -9.970262 -9.969442 -9.955488 -9.949832 -9.940382 -9.939021 -9.926754 -1.125462 -1.028929 -1.007056 -0.969468 -0.963302 -0.830572 -0.793993 -0.751575 -0.724916 -0.684138 -0.678606 -0.648289 -0.617868 -0.588181 -0.555961 -0.532445 -0.510244 -0.503187 -0.488738 -0.472472 -0.463039 -0.449949 -0.440392 -0.429167 -0.423075 -0.422509 -0.402653 -0.399485 -0.383931 -0.380073 -0.378315 -0.375086 -0.355608 -0.338603 -0.322943 -0.317074 -0.311347 -0.282938 -0.271469 -0.269431 -0.265172 -0.244020 -0.237218 -0.220806 -0.145209 -0.114226 -0.072639 -0.054337 -0.000821 0.014684 0.033010 0.059695 0.066169 0.078500 0.085369 0.090981 0.103776 0.125323 0.131998 0.134992 0.141348 0.141820 0.145360 0.155741 0.158254 0.170788 0.184048 0.202907 0.206683 0.209352 0.215402 0.225091 0.231606 0.240102 0.245073 0.251774 0.258858 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15.954121 15.953668 15.953256 15.955394 2.495742 2.507520 2.559531 2.825965 2.739317 1.693507 1.647852 1.801547 1.793151 1.506041 1.852516 1.868053 1.722923 1.727320 1.877115 1.728365 1.969591 1.751392 1.647745 1.665503 2.124905 2.082492 1.304787 1.319616 1.450951 1.334087 1.126772 1.681988 1.506938 1.896668 1.631113 1.272064 1.491589 1.648797 2.191033 1.621476 1.986280 2.387769 2.110346 1.760131 2.310054 2.469179 2.238961 1.812105 2.752733 1.810636 1.698620 1.906490 2.382921 1.999404 2.429810 2.596765 1.822488 1.485894 2.066027 1.455873 1.330444 1.289392 2.010401 1.608176 1.690674 0.946050 2.099973 1.282834 1.435489 2.244072 1.342883 1.953244 2.063684 1.650835 1.286081 1.926551 1.977334 1.863528 1.485017 1.725864 1.571607 1.823283 1.541205 1.669354 2.024826 2.084864 1.493778 1.526819 2.261063 1.624962 2.128648 1.608398 2.252296 2.163230 1.604195 1.892901 2.176561 1.596810 1.508724 1.951607 1.875158 2.677620 1.860753 2.137783 2.769778 2.469976 1.851536 2.232972 2.389277 2.490700 2.764448 2.831823 2.419028 2.949487 2.450738 2.377111 2.431646 2.288037 2.244909 2.492990 2.407007 2.650620 2.362738 2.517303 2.567537 2.580112 2.468087 2.833579 2.436732 2.635202 2.870816 2.615443 2.786636 2.785926 2.934428 2.966116 2.846319 2.736410 2.879203 2.544025 2.652084 2.900009 2.720522 2.688215 2.771756 3.055414 3.006226 3.042065 3.118374 2.835227 2.801588 3.483162 3.239073 5.079875 5.185314 5.268280 5.356905 5.461335 57.409511 57.405880 57.402332 57.394201 57.404673 57.406794 57.393109 57.403708 57.400144 57.393528 57.383110 80.066110 105.848102 105.845590 105.843077 105.841336 105.838886 8.505399763826D+02 PT5636.500S Sun Jan 7 02:12:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C H H H H H H H H H -0.248609 -0.229504 -0.137458 -0.140613 -0.140686 0.010719 0.252362 0.113530 0.442878 0.094226 -0.372104 0.228450 -0.387883 -0.502805 -0.826465 0.122128 -0.546239 0.252123 0.268743 0.257509 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-0.05382 -0.23816 -0.25178 0.23754 -0.00162 0.01293 0.06503 -0.16933 -0.02355 -0.03424 0.00343 -0.00746 -0.01354 -0.00212 0.00206 0.02859 0.02510 0.00775 0.04375 -0.02005 0.00434 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13240 0.85923 0.95390 0.90367 1.06455 1.12819 1.22677 0.23924 0.28569 0.44884 1.13231 0.85939 0.94498 0.89457 0.98118 1.18914 1.26390 0.17390 0.35919 0.44580 1.13255 0.85910 0.98204 0.85415 1.24612 1.09885 1.02384 0.38550 0.23362 0.36241 1.13279 0.85878 0.99331 0.93491 1.01154 1.25794 1.00765 0.31792 0.41084 0.26501 1.13280 0.85875 0.99716 0.93001 1.11785 1.19415 0.96052 0.37003 0.35601 0.23462 1.15965 0.83053 0.88955 0.66426 0.97535 0.99068 0.94430 0.25359 0.19708 0.08856 1.17423 0.81386 0.74471 0.47452 0.91077 0.90181 0.83423 -0.12438 -0.23709 0.22281 1.17438 0.81370 0.76874 0.37112 0.90405 0.82910 0.81322 -0.01316 0.04047 0.18432 1.17447 0.81388 0.76534 0.36415 0.90827 0.92827 0.71662 -0.19790 -0.07658 0.19840 1.17420 0.81392 0.74841 0.35525 0.89341 0.80235 0.92469 -0.00892 -0.08467 0.24045 1.17437 0.81398 0.75170 0.58096 0.93097 0.93257 0.75262 0.08782 0.11970 0.23485 1.17445 0.81389 0.77495 0.33893 0.77783 0.94876 0.80307 -0.02600 -0.00684 0.18098 1.17432 0.81406 0.74785 0.56669 0.92807 0.91261 0.79359 0.06329 0.13363 0.23845 1.17431 0.81407 0.74813 0.56450 0.94539 0.88775 0.80811 0.23048 0.04985 0.25281 1.17417 0.81430 0.72205 0.74358 0.92077 0.89148 0.92884 0.22633 0.17481 0.20904 1.17463 0.81388 0.80311 0.24507 0.75782 0.92125 0.76513 0.14054 0.07969 0.16327 1.17435 0.81429 0.74967 0.70714 0.83561 0.85286 0.94614 0.13796 0.13681 0.17736 0.51544 0.23164 0.50904 0.22379 0.50912 0.23306 0.50965 0.24506 0.50549 0.25132 0.50566 0.25183 0.51245 0.24070 0.50774 0.22058 0.51102 0.25038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C H H H H H H H H H -0.242467 -0.244351 -0.178173 -0.190679 -0.151893 0.006450 0.284526 0.114071 0.405079 0.140888 -0.379556 0.219979 -0.372552 -0.475393 -0.805357 0.135603 -0.532198 0.252917 0.267164 0.257818 0.245290 0.243194 0.242514 0.246842 0.271681 0.238604 0.00000 7.75433872e-02 3.12238201e+00 -1.15962131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1971 7.9363 -0.2947 7.9442 -82.4713 -105.4566 -100.9627 -10.4899 5.9098 2.3891 13.8256 -9.1597 -4.6659 -10.4899 5.9098 2.3891 34.1638 21.4872 -50.1975 -3.3290 31.2290 -2.3864 -1.5388 -14.2826 -30.4774 -2.2387 -2887.6221 -1597.1661 -232.3215 -69.2601 60.2423 -20.9472 100.0831 -27.7216 95.4821 -919.4404 -606.6123 -323.4994 45.1723 2.3484 23.2852 0 -854.2979758 6.941E-9 7.132E-5 10.2790011,-6.8100374,-3.4689637,-7.7989867,4.3937745,1.7762536 C01 [X(C11H9N1O5)] 0.0775434 3.122382 -0.1159621 @ 0.000052495 -0.000167941 0.000014463 0.000062399 0.000183435 -0.000112153 -0.000015742 -0.000055976 0.000011153 -0.000060643 0.000036710 0.000134516 -0.000037798 -0.000055290 0.000127497 0.000016015 0.000045925 -0.000316751 0.000007801 -0.000011238 0.000017419 0.000046582 0.000148476 -0.000020260 -0.000019135 0.000021896 0.000000243 0.000057232 0.000025608 0.000058169 -0.000034595 -0.000037369 -0.000012053 -0.000181674 -0.000097670 0.000081423 0.000096416 -0.000028068 -0.000028561 0.000042432 -0.000001025 -0.000005295 -0.000048143 0.000023371 -0.000004644 -0.000088174 0.000087468 -0.000004452 0.000101981 -0.000160276 0.000063962 0.000007349 0.000012501 0.000002421 -0.000055779 0.000025227 -0.000003597 0.000001863 -0.000027386 -0.000005053 0.000015571 -0.000016066 0.000001896 0.000011509 -0.000008042 0.000000585 0.000009172 -0.000009092 -0.000010864 -0.000010079 -0.000002852 0.000018569 0.000006954 0.000028185 0.000001722 0.000015992 0.000039487 -0.000010356 226.12139999999988 AuxInfo=1/0/N:15,17,11,13,14,9,7,12,16,10,8,6,3,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s8;s7;s2s10;s11s12;s9;s9;s1s3s14;s2;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000228138 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:15,17,11,13,14,9,7,12,16,10,8,6,3,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s8;s7;s2s10;s11s12;s9;s9;s1s3s14;s2;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9782.inp" -scrdir="/scratch/" chk=000228138-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 000228138 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000073 0.032243 0.009740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.113500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.5041072140 188 444 188 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,17,11,13,14,9,7,12,16,10,8,6,3,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s8;s7;s2s10;s11s12;s9;s9;s1s3s14;s2;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911457 0.000000 2.313074 7.224415 0.000000 3.603267 3.282539 5.531619 0.000000 2.893356 3.967001 4.639120 2.285039 0.000000 2.724717 3.078372 4.804806 1.293750 1.284365 0.000000 2.456911 4.250422 4.146289 4.627933 4.398700 3.804673 0.000000 1.384434 3.785008 3.580436 3.393401 3.036237 2.479981 1.423495 0.000000 2.854778 5.710035 3.673127 5.781006 5.374778 4.951480 1.459646 2.476170 0.000000 2.388211 2.525073 4.700353 2.364576 2.378266 1.481226 2.479005 1.421610 3.794122 0.000000 3.726256 3.651486 5.567468 4.995954 5.058510 4.299988 1.426060 2.437447 2.548265 2.821633 0.000000 3.699378 1.383227 5.997368 3.074494 3.480884 2.541364 2.876697 2.465402 4.335283 1.420698 2.457700 0.000000 4.196931 2.347807 6.334518 4.380097 4.702074 3.824510 2.460303 2.814290 3.818273 2.444723 1.394241 1.427631 0.000000 2.471508 6.499206 2.432124 5.897255 5.277417 5.063840 2.453779 2.814014 1.382919 4.235024 3.783416 5.123982 4.912923 0.000000 4.367000 6.598111 4.948409 7.124034 6.805080 6.332411 2.573514 3.863593 1.512286 5.051982 3.015936 5.289690 4.410144 2.516839 0.000000 1.477415 6.253824 1.240558 5.010307 4.240992 4.195935 2.910719 2.496030 2.504990 3.768697 4.334761 4.959286 5.160111 1.454978 3.884649 0.000000 5.350874 1.478197 7.598010 2.960759 3.566792 2.932143 5.294825 4.501234 6.725665 3.093670 4.949785 2.519633 3.742017 7.308851 7.775694 6.797846 0.000000 4.627637 4.497904 6.235448 6.060781 6.133336 5.393550 2.182307 3.432537 2.792002 3.915308 1.093761 3.441145 2.150372 4.160785 2.663744 4.996995 5.871916 0.000000 5.288791 2.488789 7.420494 5.122132 5.582545 4.691894 3.460010 3.906755 4.722306 3.419637 2.178481 2.156542 1.092922 5.904981 5.073493 6.236468 3.946176 2.502999 0.000000 3.446370 7.581240 2.693217 6.922512 6.253648 6.110065 3.459496 3.906370 2.160904 5.326793 4.699441 6.202693 5.911614 1.093264 2.743814 2.157723 8.400640 4.907137 6.862152 0.000000 4.879182 7.639830 4.948640 7.920261 7.496752 7.118581 3.494196 4.643037 2.167304 5.934528 4.101556 6.306709 5.494173 2.618983 1.101447 4.073945 8.768399 3.754045 6.174805 2.379859 0.000000 4.872623 6.582300 5.608729 7.237625 7.257330 6.605983 2.892026 4.227761 2.172507 5.278595 2.998628 5.339403 4.330717 3.244850 1.106286 4.528120 7.858668 2.454742 4.864586 3.504967 1.785749 0.000000 4.875152 6.549329 5.633528 7.499347 7.018522 6.611773 2.878154 4.212184 2.172906 5.262078 2.988744 5.319252 4.316128 3.257669 1.106126 4.543564 7.753407 2.452487 4.847028 3.524708 1.786574 1.780658 0.000000 6.416379 2.045047 8.673784 3.987485 4.580351 4.026401 6.174141 5.504200 7.621920 4.120988 5.648890 3.332891 4.339143 8.292371 8.570633 7.849018 1.099109 6.469488 4.281570 9.382121 9.597280 8.610707 8.459867 0.000000 5.354041 2.133672 7.524125 2.315364 3.516447 2.752985 5.603803 4.668416 6.997257 3.262091 5.405466 2.969128 4.276620 7.461936 8.133107 6.821178 1.101888 6.373097 4.573543 8.547458 9.090586 8.163699 8.251310 1.810082 0.000000 5.022539 2.139152 7.183136 3.044654 2.898941 2.653614 5.231958 4.320372 6.595643 2.992310 5.079217 2.766598 4.031951 7.059908 7.722818 6.456294 1.104945 6.044893 4.393028 8.133356 8.662869 7.960229 7.657046 1.804411 1.811635 0.000000 C11H9NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,17,11,13,14,9,7,12,16,10,8,6,3,4,5,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26OOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s8;s7;s2s10;s11s12;s9;s9;s1s3s14;s2;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7577671 0.3771497 0.2622009 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6576 LenP2D= 22207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.10D-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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -853.853611571899 -853.077803621380 0.775807950518 -852.044151471368 1.033652150012 -854.025565489272 -1.981414017904 -854.248733540462 -0.223168051190 -854.207505754925 0.041227785537 -854.202364311056 0.005141443869 -854.296738641920 -0.094374330864 -854.297704417509 -0.000965775589 -854.297907470069 -0.000203052561 -854.297930458611 -0.000022988541 -854.297932134505 -0.000001675895 -854.298009236389 -0.000077101884 -854.298004918008 0.000004318381 -854.298009882726 -0.000004964719 -854.298009811874 0.000000070852 -854.298009912906 -0.000000101032 -854.298010101921 -0.000000189015 -854.298010109352 -0.000000007431 -854.298010109559 -0.000000000207 -854.298010109618 -0.000000000059 -854.298010110 21 8.505397988378e+02 -4.376619873591e+03 1.482277957430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 6.67D+02 2.00D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 4.09D+02 6.14D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.17D+00 1.30D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 1.01D-03 2.47D-03. 66 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 2.38D-07 3.63D-05. 16 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 1.99D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 3.76D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.752 -16.798 174.116 -3.013 2.687 77.697 439.763 -95.664 422.019 -32.521 24.530 181.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460S Sun Jan 7 02:18:28 2018 -18.83627 -18.83140 -18.81746 -18.81602 -18.77021 -14.22645 -10.04355 -10.01986 -10.01793 -9.99038 -9.97026 -9.96944 -9.95549 -9.94983 -9.94038 -9.93902 -9.92675 -1.12547 -1.02893 -1.00705 -0.96948 -0.96330 -0.83057 -0.79399 -0.75158 -0.72491 -0.68414 -0.67861 -0.64829 -0.61787 -0.58818 -0.55596 -0.53245 -0.51025 -0.50319 -0.48874 -0.47247 -0.46304 -0.44995 -0.44039 -0.42917 -0.42308 -0.42251 -0.40265 -0.39949 -0.38393 -0.38007 -0.37832 -0.37509 -0.35561 -0.33860 -0.32294 -0.31707 -0.31135 -0.28295 -0.27147 -0.26943 -0.26518 -0.24402 -0.23722 -0.22081 -0.14521 -0.11423 -0.07264 -0.05434 -0.00082 0.01469 0.03301 0.05969 0.06617 0.07850 0.08537 0.09098 0.10378 0.12532 0.13200 0.13499 0.14134 0.14181 0.14536 0.15573 0.15825 0.17078 0.18406 0.20290 0.20667 0.20936 0.21539 0.22507 0.23160 0.24008 0.24507 0.25174 0.25884 0.26823 0.27745 0.28439 0.29398 0.30145 0.31722 0.32437 0.33202 0.33958 0.35230 0.35573 0.36091 0.36745 0.37947 0.38935 0.39067 0.40293 0.41270 0.42676 0.44073 0.44295 0.44975 0.46583 0.49212 0.50926 0.52089 0.52747 0.53479 0.56253 0.56387 0.58063 0.58756 0.60347 0.63530 0.63955 0.66477 0.67669 0.71504 0.72617 0.73826 0.74371 0.76601 0.76877 0.78418 0.80977 0.81765 0.83955 0.84720 0.87354 0.88722 0.90096 0.91342 0.92632 0.97049 0.97367 0.99681 1.01923 1.02623 1.04512 1.06647 1.07054 1.08503 1.12184 1.13939 1.14878 1.17518 1.20919 1.25153 1.30228 1.31201 1.35416 1.42490 1.61959 1.65777 1.69194 1.72711 1.78093 22.22230 22.43942 22.48318 22.50087 22.54266 22.56840 22.59511 22.64255 22.67923 22.70562 22.75791 31.31518 41.46117 41.49293 41.51510 41.53856 41.54312 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C H H H H H H H H H -0.242467 -0.244357 -0.178175 -0.190651 -0.151867 0.006424 0.284402 0.114231 0.404992 0.140628 -0.379420 0.220169 -0.372501 -0.475436 -0.805395 0.135624 -0.532258 0.252894 0.267157 0.257807 0.245302 0.243204 0.242526 0.246845 0.271708 0.238613 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 O O O O O N C C C C C C C C C C C -0.242467 -0.244357 -0.178175 -0.190651 -0.151867 0.006424 0.284402 0.114231 0.404992 0.140628 -0.126526 0.220169 -0.105344 -0.217629 -0.074362 0.135624 0.224908 0.00000 1.04481475e-01 3.10759324e+00 -3.16989544e-01 2.19751838e+02 -1.67975911e+01 1.74115601e+02 -3.01252922e+00 2.68724565e+00 7.76967765e+01 -4.9943 -0.0005 -0.0004 0.0004 3.7542 8.7858 41.7185 59.6698 83.4478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7013 59.6502 83.4453 105.1306 131.3018 140.2511 171.0300 197.4555 206.1329 221.1197 247.4524 273.8531 280.5727 301.3102 328.2854 406.2896 416.2527 438.3619 498.1990 512.8319 523.6826 549.4775 591.0952 615.6945 648.7472 667.5109 685.5216 715.4970 735.4498 751.0245 764.9357 821.7971 873.6150 876.7133 924.6395 960.4341 1001.2278 1039.1090 1047.4980 1087.3023 1109.3823 1127.6633 1156.5699 1165.3215 1213.6746 1225.7752 1249.5510 1273.4407 1365.0619 1378.8423 1381.8080 1403.2879 1415.0610 1441.8934 1466.0699 1468.5977 1471.0022 1478.3169 1492.0361 1534.8466 1608.6063 1614.1205 1705.8231 2983.5268 2995.4401 3060.4704 3103.1528 3105.8989 3140.6033 3159.4324 3174.8919 3184.5347 6.3923 5.9424 5.2757 8.5277 4.5201 9.1457 1.7305 2.8159 1.6773 4.2588 1.8948 2.4686 4.5733 6.6452 5.1989 7.0844 6.3703 6.0990 5.4092 5.3717 5.8129 5.8225 4.9445 4.7586 5.9934 6.9990 4.8024 10.0585 9.3288 7.7279 6.8804 1.4935 6.5284 1.4181 8.8210 1.3198 1.6219 4.7947 1.5705 6.8049 1.2583 3.5773 1.4056 1.5500 3.0556 4.8989 1.4272 5.6561 3.5878 7.4111 2.8438 1.3389 4.8345 1.4829 1.0638 1.0463 1.1134 1.0731 3.2064 6.9464 7.4952 7.1632 10.9647 1.0385 1.0310 1.0970 1.1044 1.0984 1.1038 1.0883 1.0921 1.0966 0.0065 0.0125 0.0216 0.0555 0.0459 0.1060 0.0298 0.0647 0.0420 0.1227 0.0684 0.1091 0.2121 0.3555 0.3301 0.6890 0.6503 0.6905 0.7910 0.8324 0.9392 1.0358 1.0179 1.0628 1.4862 1.8374 1.3297 3.0339 2.9729 2.5681 2.3720 0.5943 2.9356 0.6422 4.4434 0.7173 0.9580 3.0502 1.0153 4.7400 0.9124 2.6802 1.1078 1.2401 2.6519 4.3368 1.3130 5.4041 3.9390 8.3016 3.1992 1.5534 5.7037 1.8165 1.3471 1.3296 1.4195 1.3818 4.2056 9.6414 11.4270 10.9958 18.7981 5.4463 5.4504 6.0537 6.2659 6.2427 6.4148 6.4008 6.4859 6.5523 2.3365 2.8120 2.7785 1.4071 2.7678 0.7894 0.0307 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