Gaussian 09 GINC-KIMIK2035 CBGUSER 000219264 EM64L-G09RevD.01 28-Nov-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 186.10059999999993 0 1 AuxInfo=1/0/N:12,14,10,13,7,6,8,9,11,5,2,3,4,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:27OO1O1O1NCCC3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s3s5s8;s5;s1s4s6;s10;s1;s13;s6;s7;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12668.inp" -scrdir="/scratch/" chk=000219264.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 000219264 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 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 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 3 4 5 5 5 6 6 6 6 7 7 8 10 10 10 12 12 12 13 13 13 14 14 14 11 13 8 9 11 7 9 10 7 8 11 15 16 17 9 12 18 19 20 21 22 14 23 24 25 26 27 1.3663 1.4692 1.1917 1.2067 1.2068 1.4895 1.3948 1.482 1.547 1.5375 1.5118 1.1245 1.1101 1.115 1.5573 1.5255 1.1189 1.1127 1.0957 1.0994 1.0971 1.5119 1.104 1.1058 1.0966 1.0996 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 7 7 9 7 7 7 8 8 11 5 5 5 6 6 16 2 2 6 3 3 5 5 5 5 12 12 18 1 1 4 10 10 10 20 20 21 1 1 1 14 14 23 13 13 13 25 25 26 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 9 10 10 8 11 15 11 15 15 6 16 17 16 17 17 6 9 9 5 8 8 12 18 19 18 19 19 4 6 6 20 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 118.0942 113.9362 119.9153 123.0447 105.8848 111.4669 110.6869 112.1033 107.4641 109.1392 105.2099 109.6751 111.1318 111.5138 111.4487 107.879 126.503 126.5725 106.9226 125.968 127.1006 106.8312 112.6974 107.2947 108.3252 110.0946 110.8948 107.3226 123.6897 108.2394 128.0362 112.6168 111.5456 110.9 107.1164 107.4235 106.9521 109.629 108.3893 100.3646 113.0185 113.4635 111.1276 111.5977 111.569 111.5612 107.6198 107.4107 106.8288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 8 8 8 11 11 11 15 15 15 7 7 11 11 15 15 7 7 8 8 15 15 2 2 6 6 5 5 5 18 18 18 19 19 19 1 1 1 23 23 23 24 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 6 14 23 24 6 16 17 6 16 17 3 8 3 8 12 18 19 12 18 19 5 16 17 5 16 17 5 16 17 2 9 2 9 2 9 1 4 1 4 1 4 3 5 3 5 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 -6.4163 175.5741 -75.5488 48.2353 164.7832 -11.5745 -131.6284 109.179 -172.2605 67.6857 -51.507 -175.4432 7.9942 -15.4419 167.9955 72.4802 -166.169 -50.5975 -86.3806 34.9702 150.5417 9.9518 128.7816 -110.5932 132.1118 -109.0585 11.5667 -106.2149 12.6149 133.2401 174.7892 -5.6803 53.037 -127.4325 -66.8798 112.6507 137.222 -40.6752 -104.279 77.8237 14.6555 -163.2417 1.9728 178.4846 -177.5573 -1.0455 -61.4406 59.0417 178.141 178.8141 -60.7036 58.3957 60.1918 -179.3259 -60.2265 -168.8061 -48.371 71.0312 70.1672 -169.3977 -49.9955 -57.5192 62.9159 -177.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5596 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.12D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00216 0.00407 0.00459 0.00585 0.00616 0.00746 0.00849 0.02153 0.02289 0.02696 0.04026 0.04125 0.04242 0.04683 0.04906 0.05154 0.05326 0.05492 0.05655 0.05719 0.05730 0.05802 0.05866 0.06702 0.08467 0.09145 0.09573 0.11834 0.12703 0.13616 0.13778 0.15777 0.15983 0.15999 0.16002 0.16039 0.16136 0.21082 0.21952 0.22069 0.23639 0.24449 0.24713 0.24934 0.25000 0.25216 0.25917 0.26884 0.28196 0.28341 0.29806 0.31135 0.31245 0.31495 0.31880 0.32162 0.32284 0.32596 0.32761 0.33080 0.33252 0.33664 0.33739 0.33913 0.34014 0.34069 0.34291 0.34704 0.38364 0.45474 0.53475 0.84051 1.00664 1.05987 RFO step: Lambda=-3.95371667D-08. 1 2 0.00122849 0.00000084 0.00000066 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.61575 2.83740 2.34826 2.38145 2.36940 2.79590 2.62073 2.77895 2.92390 2.94515 2.87504 2.08909 2.08861 2.09013 2.91462 2.91938 2.08699 2.09363 2.08762 2.08493 2.08743 2.89131 2.08676 2.08104 2.08959 2.08409 2.08364 2.03833 2.01273 2.12996 2.13713 1.82067 1.98770 1.95295 1.95428 1.85095 1.89260 1.83243 1.92123 1.93767 1.95981 1.91602 1.89668 2.21581 2.19336 1.87399 2.22030 2.21126 1.85163 1.97317 1.85557 1.89465 1.92247 1.92524 1.88978 2.17929 1.91854 2.18503 1.95323 1.93098 1.91381 1.89386 1.88166 1.88850 1.92516 1.89159 1.80199 1.95153 1.96032 1.92655 1.91130 1.93459 1.93750 1.89328 1.88871 1.89735 -0.10643 3.00916 -1.46281 0.67897 2.72244 -0.19361 -2.30650 1.87579 3.03398 0.92110 -1.17981 -3.08358 0.05715 -0.02838 3.11235 1.22199 -2.94978 -0.92011 -1.82746 0.28395 2.31362 0.23678 2.32411 -1.84715 2.37249 -1.82338 0.28855 -1.75660 0.33072 2.44265 2.93602 -0.21206 0.77854 -2.36955 -1.28264 1.85246 2.68036 -0.48735 -1.54240 1.57308 0.49382 -2.67388 0.09663 -3.04410 -3.03858 0.10387 -1.06753 1.04678 3.12847 -3.14057 -1.02626 1.05543 1.05746 -3.11141 -1.02972 -3.04683 -0.95858 1.15196 1.13011 -3.06483 -0.95429 -1.04701 1.04124 -3.13141 -0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00001 0.00003 0.00000 -0.00002 0.00004 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00017 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00021 0.00013 0.00005 0.00001 -0.00002 -0.00006 -0.00005 0.00006 0.00006 -0.00014 0.00006 0.00008 -0.00006 0.00005 0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00008 -0.00012 -0.00029 -0.00029 -0.00027 0.00055 0.00062 0.00059 -0.00005 0.00002 -0.00001 -0.00018 -0.00033 0.00042 0.00028 0.00025 0.00026 0.00031 -0.00039 -0.00038 -0.00034 -0.00052 -0.00056 -0.00048 -0.00077 -0.00081 -0.00074 -0.00069 -0.00073 -0.00065 0.00035 0.00034 0.00047 0.00046 0.00044 0.00043 -0.00034 -0.00053 -0.00048 -0.00068 -0.00041 -0.00060 -0.00019 -0.00004 -0.00017 -0.00003 -0.00027 -0.00030 -0.00031 -0.00026 -0.00029 -0.00031 -0.00033 -0.00036 -0.00037 0.00033 0.00030 0.00028 0.00033 0.00030 0.00027 0.00032 0.00029 0.00027 -0.00006 -0.00003 -0.00004 0.00000 -0.00004 0.00004 0.00006 -0.00001 -0.00007 0.00015 0.00011 -0.00003 0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00005 0.00003 0.00005 -0.00006 0.00004 0.00005 -0.00001 0.00007 -0.00011 0.00009 -0.00007 0.00005 0.00001 0.00001 -0.00004 0.00002 -0.00005 -0.00007 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00005 0.00004 -0.00005 -0.00003 0.00009 -0.00009 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00024 -0.00004 0.00007 0.00003 0.00012 0.00004 0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00007 0.00024 0.00031 -0.00003 -0.00016 -0.00010 0.00053 0.00054 0.00058 0.00017 0.00019 0.00023 -0.00033 -0.00018 0.00002 0.00017 -0.00107 -0.00103 -0.00105 -0.00145 -0.00141 -0.00143 -0.00063 -0.00061 -0.00068 -0.00074 -0.00072 -0.00079 -0.00079 -0.00077 -0.00084 0.00062 0.00054 0.00066 0.00058 0.00076 0.00068 0.00023 0.00031 0.00022 0.00030 0.00021 0.00029 -0.00018 -0.00033 -0.00010 -0.00025 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00010 0.00010 0.00011 -0.00001 0.00004 -0.00002 0.00018 0.00023 0.00017 0.00001 0.00006 -0.00001 -0.00006 -0.00002 0.00001 0.00003 -0.00008 0.00002 0.00006 -0.00003 -0.00001 0.00013 0.00009 -0.00006 0.00003 -0.00003 -0.00021 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00004 0.00003 0.00010 -0.00004 0.00002 0.00006 -0.00001 0.00009 -0.00032 0.00022 -0.00002 0.00006 -0.00001 -0.00005 -0.00009 0.00008 0.00001 -0.00020 0.00009 0.00011 -0.00006 0.00006 0.00000 -0.00002 -0.00002 0.00003 0.00007 -0.00006 0.00001 0.00008 -0.00008 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00025 -0.00003 0.00008 0.00003 0.00010 0.00006 0.00006 -0.00002 0.00005 0.00000 0.00001 -0.00009 0.00031 0.00020 -0.00032 -0.00046 -0.00036 0.00108 0.00116 0.00117 0.00013 0.00021 0.00022 -0.00051 -0.00051 0.00044 0.00045 -0.00082 -0.00077 -0.00075 -0.00184 -0.00179 -0.00177 -0.00115 -0.00117 -0.00116 -0.00151 -0.00153 -0.00152 -0.00148 -0.00150 -0.00149 0.00097 0.00088 0.00112 0.00104 0.00119 0.00111 -0.00010 -0.00022 -0.00027 -0.00038 -0.00020 -0.00031 -0.00036 -0.00037 -0.00028 -0.00028 -0.00021 -0.00025 -0.00025 -0.00021 -0.00024 -0.00024 -0.00023 -0.00026 -0.00027 0.00032 0.00035 0.00025 0.00051 0.00053 0.00044 0.00033 0.00035 0.00026 2.61569 2.83738 2.34826 2.38148 2.36932 2.79592 2.62079 2.77892 2.92389 2.94529 2.87514 2.08903 2.08864 2.09010 2.91441 2.91939 2.08698 2.09366 2.08762 2.08495 2.08742 2.89127 2.08675 2.08105 2.08957 2.08410 2.08368 2.03836 2.01283 2.12992 2.13716 1.82073 1.98769 1.95304 1.95396 1.85117 1.89257 1.83249 1.92123 1.93762 1.95972 1.91609 1.89669 2.21561 2.19345 1.87410 2.22023 2.21132 1.85163 1.97315 1.85554 1.89468 1.92254 1.92518 1.88979 2.17938 1.91846 2.18503 1.95322 1.93098 1.91384 1.89384 1.88168 1.88849 1.92492 1.89156 1.80207 1.95156 1.96042 1.92661 1.91135 1.93457 1.93754 1.89328 1.88871 1.89726 -0.10612 3.00935 -1.46313 0.67851 2.72208 -0.19254 -2.30534 1.87696 3.03411 0.92130 -1.17958 -3.08409 0.05664 -0.02793 3.11279 1.22118 -2.95054 -0.92086 -1.82930 0.28216 2.31185 0.23563 2.32294 -1.84832 2.37098 -1.82491 0.28702 -1.75807 0.32923 2.44116 2.93699 -0.21118 0.77966 -2.36851 -1.28145 1.85357 2.68025 -0.48756 -1.54266 1.57270 0.49362 -2.67420 0.09627 -3.04447 -3.03886 0.10359 -1.06774 1.04653 3.12822 -3.14078 -1.02650 1.05518 1.05723 -3.11168 -1.02999 -3.04650 -0.95823 1.15222 1.13062 -3.06430 -0.95385 -1.04668 1.04159 -3.13115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.004031 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.510442e-08 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 3 4 5 5 5 6 6 6 6 7 7 8 10 10 10 12 12 12 13 13 13 14 14 14 11 13 8 9 11 7 9 10 7 8 11 15 16 17 9 12 18 19 20 21 22 14 23 24 25 26 27 1.3842 1.5015 1.2426 1.2602 1.2538 1.4795 1.3868 1.4706 1.5473 1.5585 1.5214 1.1055 1.1052 1.1061 1.5424 1.5449 1.1044 1.1079 1.1047 1.1033 1.1046 1.53 1.1043 1.1012 1.1058 1.1029 1.1026 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 7 7 9 7 7 7 8 8 11 5 5 5 6 6 16 2 2 6 3 3 5 5 5 5 12 12 18 1 1 4 10 10 10 20 20 21 1 1 1 14 14 23 13 13 13 25 25 26 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 9 10 10 8 11 15 11 15 15 6 16 17 16 17 17 6 9 9 5 8 8 12 18 19 18 19 19 4 6 6 20 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 116.7874 115.321 122.0379 122.4486 104.3167 113.8867 111.8956 111.9718 106.0515 108.4379 104.9905 110.0786 111.0204 112.2889 109.7798 108.6718 126.9566 125.6704 107.3719 127.2136 126.6958 106.0906 113.0545 106.3161 108.5553 110.1496 110.3079 108.2763 124.8643 109.9242 125.1931 111.9117 110.6371 109.6534 108.5105 107.8111 108.203 110.3037 108.38 103.2464 111.8144 112.3179 110.3834 109.5093 110.8438 111.0103 108.4768 108.2149 108.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 13 13 11 11 11 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 8 8 8 11 11 11 15 15 15 7 7 11 11 15 15 7 7 8 8 15 15 2 2 6 6 5 5 5 18 18 18 19 19 19 1 1 1 23 23 23 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 6 14 23 24 6 16 17 6 16 17 3 8 3 8 12 18 19 12 18 19 5 16 17 5 16 17 5 16 17 2 9 2 9 2 9 1 4 1 4 1 4 3 5 3 5 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 -6.0981 172.4119 -83.8126 38.9019 155.9844 -11.0932 -132.1524 107.4747 173.8342 52.775 -67.5979 -176.676 3.2742 -1.6258 178.3244 70.0151 -169.0097 -52.7184 -104.7059 16.2693 132.5606 13.5666 133.1614 -105.8342 135.9334 -104.4718 16.5326 -100.6457 18.9491 139.9535 168.2215 -12.1503 44.6069 -135.7649 -73.49 106.1382 153.5731 -27.9228 -88.3729 90.1311 28.2937 -153.2023 5.5364 -174.4142 -174.0978 5.9516 -61.1652 59.976 179.2479 -179.9415 -58.8003 60.4716 60.5881 -178.2707 -58.9988 -174.5704 -54.9226 66.0026 64.7504 -175.6018 -54.6766 -59.9893 59.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,13,7,6,8,9,11,5,2,3,4,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:27OO1O1O1NCCC3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s3s5s8;s5;s1s4s6;s10;s1;s13;s6;s7;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487663 0.000000 5.742866 2.995471 0.000000 2.269944 3.722977 5.090034 0.000000 4.705208 3.519726 2.319249 3.955154 0.000000 2.333541 2.442115 3.658755 2.447492 2.412626 0.000000 3.574486 3.619136 3.576442 2.976797 1.489510 1.546957 0.000000 3.311352 1.191738 2.479616 3.223721 2.372433 1.537465 2.461469 0.000000 4.661144 2.461078 1.206750 4.066332 1.394808 2.486506 2.418669 1.557268 0.000000 6.045211 4.898395 2.938724 4.998390 1.481994 3.823466 2.572301 3.798717 2.529060 0.000000 1.366347 3.031750 4.749927 1.206824 3.600343 1.511782 2.527903 2.529517 3.642784 4.867113 0.000000 6.436660 5.523121 3.668140 4.884815 2.503620 4.472843 3.235603 4.485664 3.340001 1.525487 5.123276 0.000000 1.469217 4.572398 6.972024 2.746204 6.011363 3.722949 4.853482 4.577333 5.938081 7.287594 2.432327 7.477136 0.000000 2.436587 4.400176 7.001835 3.177838 6.505845 4.338391 5.597627 4.728151 6.137318 7.808182 3.080820 7.901005 1.511928 0.000000 2.339326 2.817361 4.272250 3.294132 3.077181 1.124457 2.210535 2.160061 3.165684 4.468703 2.159765 5.339446 3.806102 4.584941 0.000000 3.978694 4.408542 4.322342 3.779159 2.136443 2.210189 1.110101 3.287316 3.223227 2.914677 3.206481 3.783591 5.280493 6.231768 2.362491 0.000000 3.740148 4.250885 4.186239 2.535695 2.158546 2.213080 1.114991 3.160088 3.101086 2.826408 2.546622 2.943264 4.784176 5.534841 3.034924 1.798757 0.000000 6.807168 5.119998 2.609118 5.862591 2.105761 4.507685 3.468057 4.148920 2.663258 1.118920 5.667439 2.179902 8.093252 8.504047 5.079755 3.793417 3.868823 0.000000 6.342710 5.620140 3.883165 5.471196 2.114537 4.191263 2.771322 4.468788 3.369548 1.112676 5.264197 2.185385 7.609295 8.313553 4.647119 2.677731 3.037828 1.797618 0.000000 5.996238 5.691504 4.370109 4.306621 2.813200 4.292911 3.009838 4.625131 3.789286 2.193950 4.687974 1.095749 6.920692 7.444767 5.187301 3.531816 2.372676 3.112485 2.559555 0.000000 6.451798 5.177422 3.286774 4.767894 2.780641 4.569004 3.627032 4.292260 3.160198 2.183481 5.105238 1.099394 7.417956 7.631081 5.542161 4.401083 3.339701 2.539936 3.108476 1.765908 0.000000 7.504838 6.560940 4.441434 5.922297 3.451763 5.533599 4.225231 5.534344 4.289165 2.173681 6.197402 1.097120 8.532442 8.973498 6.352117 4.620999 3.917772 2.514330 2.534995 1.767562 1.765137 0.000000 2.097793 5.249507 7.336460 2.549696 6.145526 4.053989 4.891242 5.068259 6.262690 7.280078 2.631425 7.296310 1.103974 2.193180 4.287028 5.295864 4.583989 8.181629 7.548741 6.604892 7.289019 8.302593 0.000000 1.991470 5.173266 7.685822 3.751339 6.681242 4.309236 5.472312 5.225388 6.635655 7.991636 3.241897 8.314725 1.105790 2.200014 4.108125 5.722718 5.519648 8.785924 8.217491 7.766124 8.330966 9.364681 1.822517 0.000000 3.395140 5.441051 8.064950 4.086199 7.581649 5.415091 6.638868 5.818737 7.221666 8.859548 4.111432 8.884075 2.170056 1.096637 5.622337 7.242704 6.509005 9.573781 9.354693 8.377081 8.596073 9.941959 2.622739 2.551054 0.000000 2.624356 3.877197 6.708151 3.716246 6.488424 4.309132 5.730196 4.439867 5.933772 7.872502 3.348291 8.119284 2.171929 1.099564 4.429980 6.366493 5.865285 8.454884 8.419477 7.797274 7.809854 9.210694 3.103694 2.585120 1.772471 0.000000 2.801772 4.190310 6.530275 2.689104 6.136959 4.232562 5.353945 4.467894 5.733140 7.349028 2.935919 7.274945 2.172682 1.100677 4.737521 6.134924 5.166200 8.032961 7.950584 6.828651 6.903223 8.326424 2.501324 3.115425 1.771000 1.766721 0.000000 1.3334854 0.3826632 0.3347569 -10.04375 -10.01450 -10.00600 -9.96400 -9.96255 -9.95109 -9.94663 -9.89873 -9.89375 -1.04474 -1.02072 -0.98516 -0.96337 -0.88566 -0.76225 -0.71768 -0.69177 -0.65224 -0.62486 -0.59107 -0.55135 -0.50823 -0.49981 -0.49154 -0.45686 -0.44574 -0.43312 -0.42514 -0.41602 -0.41040 -0.40172 -0.39317 -0.38872 -0.37813 -0.36667 -0.36101 -0.35518 -0.35129 -0.34030 -0.33562 -0.32859 -0.31696 -0.30313 -0.27193 -0.26301 -0.24939 -0.22423 -0.20185 -0.10832 -0.05351 0.01908 0.05408 0.06000 0.07602 0.07883 0.09207 0.09515 0.09999 0.10646 0.12307 0.12656 0.13568 0.14276 0.14882 0.16261 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85928 0.95134 0.88071 0.98738 1.24539 1.20617 0.13019 0.46834 0.38437 1.13248 0.85914 0.98476 0.82120 1.27219 1.17533 0.95004 0.34065 0.23361 0.30958 1.13244 0.85923 0.97457 0.83030 1.19490 1.17467 1.04165 0.31513 0.29554 0.36206 1.13244 0.85921 0.97439 0.82695 1.30522 1.02772 1.08127 0.43441 0.36855 0.18684 1.15927 0.83103 0.82816 0.68912 0.95325 0.96973 1.13284 0.10176 0.06560 0.40556 1.17419 0.81397 0.72088 0.65656 0.88223 0.88253 0.91407 0.03967 0.04328 0.18251 1.17431 0.81425 0.72856 0.66689 0.78708 0.88371 0.96431 0.05528 0.12643 0.20773 1.17460 0.81374 0.79467 0.38657 0.91216 0.88408 0.68652 0.12039 0.06169 0.14514 1.17446 0.81404 0.79000 0.23388 0.90719 0.84934 0.77305 0.12740 0.06993 0.16082 1.17433 0.81430 0.73487 0.62329 0.80552 0.94166 0.88358 0.10406 0.16660 0.07606 1.17452 0.81392 0.80358 0.21280 0.86260 0.74782 0.87780 0.03319 0.16147 0.06935 1.17421 0.81439 0.72784 0.66929 0.93178 0.93867 0.85781 0.21618 0.24218 0.10114 1.17442 0.81419 0.75358 0.59302 0.71682 0.94164 0.92878 0.07833 0.10449 0.15698 1.17418 0.81440 0.72739 0.67311 0.93317 0.86726 0.93802 0.21869 0.11393 0.22243 0.49554 0.19761 0.51279 0.25055 0.50742 0.23564 0.50342 0.24679 0.51152 0.27662 0.51461 0.26318 0.51027 0.23946 0.51084 0.25978 0.51179 0.26059 0.51459 0.26288 0.51023 0.26606 0.50813 0.24975 0.50887 0.23502 1.3162 -5.5715 0.2223 5.7291 -69.1117 -85.0399 -84.9174 7.8870 -3.2273 5.8910 10.5780 -5.3502 -5.2278 7.8870 -3.2273 5.8910 5.1273 83.2592 41.8085 -14.3291 1.9411 31.0063 -26.4686 33.5084 22.2498 0.4065 -2885.1921 -750.4574 -468.1732 4.6345 10.3894 -12.3398 93.3540 19.6649 83.5869 -669.8900 -641.3797 -207.4528 32.5618 5.7080 -4.1331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,13,7,6,8,9,11,5,2,3,4,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:27OO1O1O1NCCC3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s3s5s8;s5;s1s4s6;s10;s1;s13;s6;s7;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286544 0.000000 5.711516 3.021596 0.000000 2.339292 3.841465 5.358194 0.000000 4.752517 3.535785 2.371794 4.022203 0.000000 2.380333 2.510337 3.720906 2.466898 2.401513 0.000000 3.722210 3.657157 3.635103 2.954631 1.479524 1.547262 0.000000 3.211316 1.242643 2.507974 3.337420 2.342608 1.558507 2.452665 0.000000 4.624017 2.481575 1.260210 4.243972 1.386832 2.498638 2.422272 1.542350 0.000000 6.160775 4.906460 2.947750 5.192587 1.470555 3.816715 2.580673 3.766939 2.504855 0.000000 1.384196 3.040799 4.881948 1.253830 3.649239 1.521408 2.571989 2.553026 3.719209 4.996534 0.000000 6.746154 5.724360 3.873178 5.262024 2.515642 4.594609 3.249125 4.632308 3.490726 1.544867 5.431977 0.000000 1.501485 4.349762 6.947743 2.797832 6.067200 3.781034 5.002687 4.487981 5.913520 7.447186 2.458415 7.846146 0.000000 2.487912 4.165691 6.930380 3.374606 6.514984 4.429362 5.711008 4.647377 6.085266 7.915376 3.203004 8.249038 1.530015 0.000000 2.424540 2.886839 4.234382 3.285623 3.020317 1.105499 2.211763 2.145660 3.093379 4.355455 2.144926 5.348522 3.921804 4.741334 0.000000 4.181731 4.500326 4.375174 3.674617 2.129163 2.216481 1.105244 3.312138 3.226221 2.833825 3.218918 3.619276 5.490083 6.406086 2.402497 0.000000 3.909777 4.196985 4.228874 2.462054 2.141569 2.185322 1.106051 3.089235 3.084261 2.948763 2.584945 3.059958 4.952197 5.631974 3.035896 1.796565 0.000000 6.794721 5.023343 2.491793 5.987781 2.072372 4.439660 3.448042 4.028554 2.546905 1.104389 5.708232 2.186715 8.111311 8.448105 4.915418 3.752702 3.920192 0.000000 6.462304 5.564130 3.803546 5.647210 2.104017 4.138858 2.807453 4.374370 3.275073 1.107904 5.370385 2.191372 7.799478 8.445753 4.460372 2.608517 3.276006 1.792914 0.000000 6.418986 5.954778 4.608715 4.749026 2.821303 4.451716 3.019923 4.821783 3.968995 2.209248 5.071274 1.104719 7.424483 7.948920 5.228718 3.298170 2.534446 3.116860 2.562689 0.000000 6.763280 5.456081 3.594102 5.170195 2.792302 4.736281 3.625648 4.512153 3.388478 2.192109 5.440362 1.103300 7.766180 7.968829 5.619840 4.257509 3.339214 2.527299 3.108782 1.792089 0.000000 7.820174 6.735203 4.598311 6.334075 3.455339 5.633513 4.241087 5.650985 4.400809 2.180524 6.513383 1.104620 8.933140 9.353036 6.317301 4.444235 4.082759 2.523754 2.518426 1.785249 1.788541 0.000000 2.125906 5.029719 7.352945 2.482247 6.209818 4.069434 5.021647 4.970210 6.258018 7.489777 2.593809 7.704109 1.104265 2.194543 4.349458 5.469409 4.751395 8.259385 7.815216 7.147085 7.648449 8.768297 0.000000 2.055468 4.997343 7.687235 3.780944 6.800936 4.424681 5.696806 5.186123 6.650600 8.192044 3.278550 8.703724 1.101239 2.198488 4.303794 6.034470 5.759550 8.849069 8.447442 8.277758 8.699135 9.776949 1.810867 0.000000 3.442313 5.235759 7.996629 4.193611 7.575512 5.492489 6.727006 5.747214 7.169188 8.954963 4.187962 9.209195 2.166488 1.105765 5.785266 7.395778 6.565896 9.510277 9.484370 8.854882 8.902018 10.309056 2.561291 2.536291 0.000000 2.710633 3.751258 6.696619 4.036308 6.584151 4.515815 5.937787 4.473282 5.963443 8.027826 3.579587 8.522924 2.181293 1.102851 4.692339 6.637372 6.043525 8.442678 8.571355 8.349066 8.230589 9.623330 3.108411 2.553005 1.792195 0.000000 2.801452 3.877594 6.395666 2.913876 6.048206 4.235414 5.359951 4.303190 5.605608 7.385217 3.025096 7.573403 2.183213 1.102615 4.789542 6.185589 5.156119 7.901565 8.018608 7.297234 7.189278 8.669796 2.519061 3.112325 1.789048 1.792257 0.000000 1.3409174 0.3705171 0.3208158 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= 162 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5575 LenP2D= 18762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.157926205679 -705.247937429610 -0.090011223931 -705.364974795309 -0.117037365699 -704.688685082788 0.676289712521 -705.470056332626 -0.781371249838 -705.511117982897 -0.041061650270 -705.525423942367 -0.014305959470 -705.526078196358 -0.000654253991 -705.526099174779 -0.000020978421 -705.526122352436 -0.000023177657 -705.526137339365 -0.000014986929 -705.526136833658 0.000000505707 -705.526137563809 -0.000000730151 -705.526137571848 -0.000000008039 -705.526137605475 -0.000000033627 -705.526137607026 -0.000000001552 -705.526137607098 -0.000000000072 -705.526137607090 0.000000000008 -705.526137607 18 7.029941327267e+02 -3.498643933509e+03 1.165944564437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.17816142e-01 -2.19198046e+00 8.74657174e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001886477 0.000616358 -0.019766833 0.039950168 0.071642460 -0.016032118 -0.049373873 0.061928867 0.002073293 -0.007643723 -0.000865180 0.070435925 0.010353919 -0.007481892 0.009597803 -0.002576208 -0.014407962 -0.009180876 -0.007917004 -0.003046823 -0.000604876 -0.044603938 -0.066745732 0.016630469 0.038807148 -0.054732639 -0.006045812 -0.005593100 0.004934354 -0.016567572 0.000207863 -0.002759479 -0.059056453 0.000344304 0.002920484 0.008698654 0.006352711 -0.006972285 -0.006086388 0.001260025 0.010758420 0.006109687 -0.001440547 0.004306880 0.012143032 0.000298561 0.002153833 0.001765264 -0.000385574 0.003823815 -0.004325264 0.007223609 -0.004178750 0.002286808 0.001364635 0.003387297 0.000972529 0.004093871 -0.004634670 0.001078534 0.000369448 0.003735490 -0.000806708 -0.004900584 -0.002409711 0.000076247 0.002776493 0.000251842 0.001150039 0.004210552 0.000763116 0.006510221 0.005566460 -0.001457380 0.001425381 0.000539293 -0.000166219 -0.004318026 -0.001170986 -0.001364493 0.001837040 0.071642460 0.020866090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.543103179489 -705.543196210222 -0.000093030733 -705.543194962640 0.000001247581 -705.543195832759 -0.000000870119 -705.543195517148 0.000000315611 -705.543195985168 -0.000000468020 -705.543196015750 -0.000000030582 -705.543196049205 -0.000000033455 -705.543196051777 -0.000000002572 -705.543196051861 -0.000000000085 -705.543196051871 -0.000000000010 -705.543196051873 -0.000000000001 -705.543196052 12 7.023248739956e+02 -3.476076095817e+03 1.155107161696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.820140 -18.791418 -18.777029 -18.750046 -14.058011 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85924 0.95396 0.89724 0.98107 1.24248 1.18733 0.15032 0.46417 0.38132 1.13258 0.85905 0.98813 0.84847 1.25602 1.16016 0.93830 0.34868 0.26411 0.32153 1.13255 0.85914 0.97845 0.85574 1.19477 1.12232 1.05061 0.34912 0.29986 0.37884 1.13254 0.85914 0.97726 0.85234 1.30415 1.02279 1.04777 0.44968 0.37719 0.21287 1.15923 0.83107 0.82760 0.67547 0.96088 0.97569 1.13144 0.09599 0.07126 0.39800 1.17421 0.81397 0.72207 0.65451 0.87188 0.87616 0.92287 0.03364 0.05504 0.18154 1.17428 0.81426 0.72965 0.66408 0.79613 0.87900 0.97051 0.05956 0.11619 0.21002 1.17469 0.81376 0.79512 0.40673 0.90070 0.86988 0.67261 0.10784 0.04877 0.16124 1.17450 0.81409 0.78862 0.23261 0.89589 0.84000 0.76890 0.12618 0.06943 0.16938 1.17431 0.81430 0.73510 0.62225 0.78011 0.96015 0.89871 0.08140 0.17086 0.08957 1.17462 0.81395 0.80327 0.23874 0.85586 0.73554 0.85044 0.03464 0.17306 0.06378 1.17424 0.81441 0.72669 0.68160 0.92564 0.93124 0.85340 0.21429 0.23180 0.10999 1.17446 0.81418 0.75243 0.60895 0.70216 0.93896 0.92925 0.08039 0.10456 0.15751 1.17422 0.81441 0.72787 0.67712 0.92723 0.86157 0.93254 0.20863 0.11343 0.21961 0.50238 0.18988 0.51371 0.25173 0.50781 0.21550 0.50767 0.23324 0.51315 0.26964 0.51136 0.26804 0.50849 0.24860 0.50822 0.26443 0.51048 0.25501 0.51574 0.25742 0.50665 0.27743 0.50722 0.25111 0.50823 0.24250 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.249558 -0.117044 -0.221407 -0.235742 -0.126636 -0.305909 -0.413685 0.048656 0.120384 -0.326737 0.256102 -0.663305 -0.262844 -0.656637 0.307746 0.234555 0.276688 0.259095 0.217208 0.220602 0.242905 0.227346 0.234512 0.226846 0.215917 0.241667 0.249275 0.00000 3.36635403e-01 -2.20678868e+00 4.15715924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8556 -5.6091 0.1057 5.6750 -66.5633 -86.3285 -85.4037 9.1429 -3.5514 7.4117 12.8685 -6.8967 -5.9719 9.1429 -3.5514 7.4117 0.5855 91.8037 38.9734 -19.9973 5.9087 25.6302 -30.2965 37.1330 17.8849 1.6218 -2947.2673 -791.1453 -436.6476 -6.6513 35.4831 -17.4581 104.3716 55.4401 94.3777 -709.8019 -667.0776 -210.5390 43.1869 10.4148 -2.6533 0 -705.5431961 4.765E-9 2.508E-5 9.5674373,-5.1275008,-4.4399365,6.7975297,-2.6403815,5.5104143 C01 [X(C9H13N1O4)] 0.3366354 -2.2067887 0.0415716 @ -0.000044839 0.000031907 0.000031141 -0.000005587 -0.000044531 -0.000003339 -0.000010937 0.000003763 -0.000002098 -0.000011132 0.000017554 -0.000060704 -0.000009283 -0.000006391 0.000023944 -0.000033418 -0.000055856 -0.000071638 0.000022935 0.000010162 0.000019299 -0.000031401 0.000081764 0.000026715 0.000044416 0.000025239 -0.000025534 0.000003764 0.000010339 -0.000010230 0.000082606 -0.000019816 0.000075786 -0.000011904 -0.000006897 -0.000007239 0.000028306 -0.000018610 -0.000004494 0.000005271 -0.000033211 -0.000012636 0.000015220 -0.000005654 0.000022434 -0.000000613 -0.000001028 -0.000011594 -0.000011488 -0.000005296 -0.000010685 0.000005376 -0.000001523 0.000000706 -0.000005006 -0.000000371 -0.000002714 0.000004162 0.000000871 0.000000319 0.000000505 0.000007524 0.000002340 0.000000511 0.000005352 -0.000001414 -0.000009857 -0.000000884 0.000001810 -0.000002211 -0.000008299 0.000004180 -0.000007465 0.000000506 0.000002681 -0.000007169 0.000004151 -0.000000699 -0.000010759 0.000009237 0.000013660 186.10059999999993 AuxInfo=1/0/N:12,14,10,13,7,6,8,9,11,5,2,3,4,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:27OO1O1O1NCCC3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s3s5s8;s5;s1s4s6;s10;s1;s13;s6;s7;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000219264 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:12,14,10,13,7,6,8,9,11,5,2,3,4,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:27OO1O1O1NCCC3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s3s5s8;s5;s1s4s6;s10;s1;s13;s6;s7;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15637.inp" -scrdir="/scratch/" chk=000219264-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 000219264 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 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 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| 0.000128 0.000036 0.048164 0.017007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.590633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.1008630939 166 388 166 53 53 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,13,7,6,8,9,11,5,2,3,4,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:27OO1O1O1NCCC3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s3s5s8;s5;s1s4s6;s10;s1;s13;s6;s7;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286545 0.000000 5.711517 3.021596 0.000000 2.339292 3.841465 5.358195 0.000000 4.752518 3.535786 2.371794 4.022203 0.000000 2.380333 2.510337 3.720907 2.466898 2.401513 0.000000 3.722210 3.657157 3.635103 2.954631 1.479524 1.547262 0.000000 3.211317 1.242643 2.507975 3.337420 2.342608 1.558507 2.452665 0.000000 4.624017 2.481575 1.260211 4.243972 1.386831 2.498638 2.422272 1.542350 0.000000 6.160775 4.906460 2.947750 5.192587 1.470554 3.816715 2.580673 3.766939 2.504855 0.000000 1.384196 3.040799 4.881949 1.253830 3.649239 1.521408 2.571989 2.553026 3.719209 4.996534 0.000000 6.746154 5.724359 3.873178 5.262023 2.515641 4.594609 3.249125 4.632308 3.490725 1.544867 5.431977 0.000000 1.501485 4.349762 6.947744 2.797833 6.067201 3.781034 5.002687 4.487982 5.913521 7.447187 2.458415 7.846147 0.000000 2.487912 4.165691 6.930381 3.374606 6.514985 4.429362 5.711008 4.647378 6.085266 7.915376 3.203004 8.249038 1.530015 0.000000 2.424541 2.886839 4.234382 3.285623 3.020317 1.105499 2.211763 2.145660 3.093378 4.355455 2.144926 5.348521 3.921805 4.741334 0.000000 4.181731 4.500326 4.375174 3.674617 2.129163 2.216481 1.105243 3.312137 3.226221 2.833825 3.218918 3.619276 5.490083 6.406086 2.402497 0.000000 3.909777 4.196985 4.228874 2.462054 2.141569 2.185322 1.106052 3.089234 3.084260 2.948763 2.584945 3.059958 4.952197 5.631974 3.035895 1.796565 0.000000 6.794722 5.023343 2.491793 5.987781 2.072372 4.439660 3.448042 4.028554 2.546905 1.104389 5.708232 2.186715 8.111311 8.448106 4.915418 3.752702 3.920192 0.000000 6.462304 5.564130 3.803546 5.647209 2.104017 4.138858 2.807453 4.374370 3.275072 1.107903 5.370385 2.191372 7.799478 8.445753 4.460371 2.608516 3.276006 1.792914 0.000000 6.418986 5.954778 4.608716 4.749025 2.821303 4.451716 3.019923 4.821783 3.968995 2.209249 5.071274 1.104720 7.424484 7.948920 5.228718 3.298170 2.534447 3.116860 2.562690 0.000000 6.763280 5.456080 3.594102 5.170194 2.792301 4.736281 3.625648 4.512153 3.388478 2.192109 5.440362 1.103300 7.766180 7.968828 5.619839 4.257508 3.339214 2.527298 3.108781 1.792089 0.000000 7.820174 6.735203 4.598311 6.334075 3.455339 5.633513 4.241087 5.650984 4.400809 2.180524 6.513383 1.104620 8.933140 9.353036 6.317300 4.444235 4.082759 2.523753 2.518425 1.785250 1.788541 0.000000 2.125906 5.029719 7.352945 2.482248 6.209818 4.069434 5.021647 4.970209 6.258018 7.489777 2.593809 7.704109 1.104266 2.194542 4.349458 5.469408 4.751394 8.259385 7.815216 7.147085 7.648449 8.768297 0.000000 2.055467 4.997344 7.687235 3.780944 6.800936 4.424681 5.696806 5.186123 6.650600 8.192044 3.278550 8.703724 1.101239 2.198488 4.303794 6.034470 5.759550 8.849069 8.447441 8.277758 8.699135 9.776949 1.810867 0.000000 3.442312 5.235759 7.996629 4.193611 7.575512 5.492488 6.727006 5.747213 7.169187 8.954962 4.187961 9.209194 2.166487 1.105764 5.785266 7.395777 6.565896 9.510277 9.484369 8.854881 8.902017 10.309055 2.561291 2.536290 0.000000 2.710633 3.751258 6.696620 4.036308 6.584152 4.515815 5.937788 4.473283 5.963444 8.027826 3.579586 8.522924 2.181292 1.102850 4.692340 6.637372 6.043525 8.442679 8.571355 8.349066 8.230589 9.623330 3.108410 2.553005 1.792194 0.000000 2.801452 3.877594 6.395666 2.913877 6.048206 4.235415 5.359952 4.303189 5.605608 7.385217 3.025096 7.573403 2.183213 1.102615 4.789542 6.185589 5.156119 7.901566 8.018607 7.297234 7.189278 8.669796 2.519062 3.112325 1.789048 1.792256 0.000000 C9H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,14,10,13,7,6,8,9,11,5,2,3,4,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:27OO1O1O1NCCC3C3CC3CCCHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s3s5s8;s5;s1s4s6;s10;s1;s13;s6;s7;s7;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3409176 0.3705170 0.3208158 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= 6105 NPrTT= 31209 LenC2= 5575 LenP2D= 18762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.159287168607 -705.231446382443 -0.072159213836 -705.369406327905 -0.137959945462 -704.515544164171 0.853862163734 -705.473370312714 -0.957826148542 -705.513417740569 -0.040047427855 -705.541781360165 -0.028363619596 -705.543016603813 -0.001235243648 -705.543214826682 -0.000198222869 -705.543228981223 -0.000014154541 -705.543231296606 -0.000002315383 -705.543213821045 0.000017475561 -705.543213755519 0.000000065526 -705.543213975077 -0.000000219558 -705.543214004909 -0.000000029832 -705.543214068289 -0.000000063380 -705.543214069156 -0.000000000867 -705.543214069375 -0.000000000219 -705.543214069355 0.000000000020 -705.543214069362 -0.000000000006 -705.543214069 20 7.023247459922e+02 -3.476075915948e+03 1.155107092793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407297. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.65D+02 9.56D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 1.60D+02 3.62D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 3.72D-01 6.37D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 2.50D-04 1.29D-03. 53 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 3.26D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 1.86D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 2.56D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.597 5.407 116.970 -1.559 3.994 85.141 211.004 13.124 255.701 -6.463 12.713 156.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.200S 2017-11-28T05:18:12.000+01:00 -18.82014 -18.79143 -18.77703 -18.75005 -14.05801 -10.04781 -10.01932 -10.01174 -9.96615 -9.96561 -9.95485 -9.95200 -9.90445 -9.89705 -1.02316 -0.99135 -0.95884 -0.94638 -0.89044 -0.76386 -0.71553 -0.69385 -0.65966 -0.62558 -0.58945 -0.55207 -0.50750 -0.50580 -0.48962 -0.46055 -0.44880 -0.43053 -0.42715 -0.41206 -0.40681 -0.39585 -0.38892 -0.38542 -0.37517 -0.36304 -0.36111 -0.35325 -0.34621 -0.34285 -0.33115 -0.32463 -0.32112 -0.30360 -0.27046 -0.25205 -0.24824 -0.22573 -0.20555 -0.11857 -0.06461 0.00743 0.04115 0.05655 0.07329 0.07483 0.09059 0.09352 0.09798 0.10895 0.11575 0.12975 0.13477 0.13816 0.15036 0.15972 0.16225 0.16474 0.17241 0.17942 0.18596 0.19238 0.19673 0.19856 0.21213 0.21785 0.23216 0.23907 0.24731 0.25594 0.26227 0.27002 0.27452 0.28678 0.29142 0.29881 0.31243 0.32943 0.33985 0.34778 0.35527 0.37026 0.38821 0.39598 0.40495 0.40674 0.42292 0.44504 0.45604 0.46865 0.48187 0.50110 0.50414 0.52928 0.54568 0.55599 0.56757 0.63354 0.66553 0.69992 0.70381 0.73724 0.75822 0.76336 0.79184 0.80222 0.82004 0.82717 0.83023 0.85491 0.87415 0.90419 0.90986 0.91885 0.93690 0.96943 0.98399 1.00567 1.01979 1.03198 1.04022 1.06026 1.07090 1.07645 1.09237 1.10781 1.11547 1.12643 1.18046 1.20566 1.25403 1.29805 1.40749 1.45953 1.62415 1.67285 1.70735 1.73915 22.31398 22.46302 22.48153 22.49141 22.53258 22.56107 22.60740 22.61128 22.64298 31.46213 41.49196 41.50908 41.54157 41.54820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.249525 -0.117007 -0.221444 -0.235752 -0.126780 -0.305942 -0.413517 0.048543 0.120556 -0.326737 0.256064 -0.663308 -0.262778 -0.656693 0.307764 0.234529 0.276649 0.259095 0.217201 0.220610 0.242902 0.227347 0.234504 0.226829 0.215916 0.241676 0.249299 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 O O O O N C C C C C C C C C -0.249525 -0.117007 -0.221444 -0.235752 -0.126780 0.001822 0.097661 0.048543 0.120556 0.149560 0.256064 0.027550 0.198555 0.050198 0.00000 2.31430823e-01 -1.97248449e+00 -1.02018716e+00 1.48596591e+02 5.40670074e+00 1.16970452e+02 -1.55924671e+00 3.99417527e+00 8.51411131e+01 -6.9978 -3.2090 -0.0011 -0.0010 -0.0007 7.5642 24.8647 32.9419 46.6164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7498 32.5956 46.5949 50.4188 79.9440 88.1445 156.2860 168.8002 187.1226 200.0686 237.3914 272.0532 308.7052 315.1874 329.7210 368.3679 434.3327 437.7530 554.2384 559.7654 591.1482 663.8560 686.3550 708.3008 776.4099 790.7717 810.0059 821.1287 862.2290 913.0116 995.5489 998.2950 1020.5877 1031.0974 1067.4845 1090.3246 1097.6148 1115.3917 1129.9918 1159.1055 1176.0156 1209.3474 1219.1133 1257.1471 1276.0065 1298.8996 1314.9068 1354.0775 1355.9635 1391.5809 1394.1477 1398.7257 1458.4830 1461.8175 1462.7970 1473.4559 1480.3193 1483.3116 1491.2488 1628.0417 1641.4605 1682.5226 2987.1517 2991.2134 2993.8592 2997.0556 3030.1387 3031.7783 3052.1992 3062.4001 3090.2303 3092.8341 3099.0667 3102.1423 3124.2612 4.0642 2.7422 3.7663 3.5082 5.1904 5.6272 3.1573 3.9626 1.5363 1.5316 1.6177 2.7892 3.9622 3.2225 6.0402 4.4699 5.8130 3.7538 4.8586 6.3165 4.1112 5.9623 4.7342 5.4319 2.5919 1.2734 1.9332 2.5455 3.2902 3.0021 2.8455 2.2289 1.9739 4.0677 2.9790 2.4904 2.2040 1.9999 2.5111 1.7098 1.4386 1.1951 2.5309 2.0141 1.1244 1.7247 1.6184 1.3249 1.3140 1.2092 1.2257 2.0604 1.0876 1.0754 1.0502 1.0416 1.0638 1.0536 1.1019 8.7018 10.2221 12.7567 1.0632 1.0442 1.0497 1.0364 1.0844 1.0616 1.1033 1.0990 1.0993 1.0982 1.1025 1.1018 1.1059 0.0015 0.0017 0.0048 0.0053 0.0195 0.0258 0.0454 0.0665 0.0317 0.0361 0.0537 0.1216 0.2225 0.1886 0.3869 0.3574 0.6461 0.4238 0.8793 1.1661 0.8465 1.5482 1.3140 1.6056 0.9205 0.4692 0.7473 1.0112 1.4412 1.4745 1.6616 1.3088 1.2114 2.5480 2.0001 1.7443 1.5645 1.4659 1.8892 1.3535 1.1723 1.0298 2.2162 1.8755 1.0786 1.7144 1.6486 1.4313 1.4235 1.3796 1.4036 2.3750 1.3631 1.3540 1.3240 1.3324 1.3734 1.3658 1.4437 13.5891 16.2275 21.2769 5.5895 5.5045 5.5432 5.4848 5.8665 5.7490 6.0559 6.0725 6.1849 6.1893 6.2385 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