Gaussian 09 GINC-KIMIK2076 CBGUSER 000193505 EM64L-G09RevD.01 22-Oct-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 182.11189999999993 0 1 AuxInfo=1/0/N:8,9,11,12,5,14,7,10,6,13,4,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:27OOO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;;s8s10;s9s10;s1s3s6;s2s10;s5;s5;s6;s8;s9;s11;s12;s4;s4;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27563.inp" -scrdir="/scratch/" chk=000193505.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193505 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 14 12 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 13 26 14 27 13 6 22 23 6 7 15 16 13 17 8 9 11 18 12 19 11 12 14 20 21 24 25 1.3707 0.9951 1.4351 0.98 1.2072 1.4807 1.0149 1.0175 1.5449 1.5034 1.1092 1.1124 1.5305 1.1273 1.4032 1.4031 1.3962 1.0912 1.3956 1.0883 1.4014 1.4018 1.5063 1.0892 1.0924 1.1105 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 22 6 6 6 7 7 15 4 4 4 5 5 13 5 5 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 1 1 3 2 2 2 10 10 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 26 27 22 23 23 7 15 16 15 16 16 5 13 17 13 17 17 8 9 9 11 18 18 12 19 19 12 14 14 10 20 20 10 21 21 3 6 6 10 24 25 24 25 25 112.9608 110.1728 111.2067 111.7967 108.2236 111.4852 109.459 110.0308 110.2697 110.3145 105.0878 114.7652 105.6459 108.5048 108.9912 109.8985 108.831 120.0376 120.3037 119.6584 120.1996 120.0184 119.7814 120.0672 120.255 119.6776 119.7216 120.3573 119.916 120.0992 119.5691 120.3317 120.2531 120.474 119.2729 120.6753 109.5223 129.7917 111.9029 102.5791 108.6259 111.3332 112.6436 109.2524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 27 22 22 22 23 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 4 4 5 5 17 17 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 12 12 14 14 11 11 14 14 11 11 11 12 12 12 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 162 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= 5610 LenP2D= 19098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.50D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00090 0.00332 0.00452 0.00701 0.01068 0.01228 0.01477 0.01561 0.02021 0.02055 0.02090 0.02096 0.02105 0.02111 0.02114 0.02151 0.03790 0.04249 0.04558 0.04945 0.05390 0.06180 0.06332 0.07478 0.09192 0.12198 0.13081 0.14263 0.14882 0.15829 0.15976 0.15987 0.15991 0.16001 0.16028 0.16421 0.17648 0.18063 0.21333 0.21874 0.22255 0.22469 0.22948 0.24231 0.24908 0.25032 0.25540 0.26519 0.29464 0.31420 0.31649 0.32090 0.32323 0.32532 0.32710 0.32782 0.33039 0.34571 0.34712 0.34938 0.35047 0.41359 0.41633 0.41695 0.44117 0.44882 0.44977 0.45221 0.45729 0.46821 0.48272 0.48619 0.51837 0.88897 RFO step: Lambda=-8.42236821D-09. 1 2 3 0.00135437 0.00000159 0.00000000 0.00000119 0.00000020 0.00000020 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 D56 D57 D58 D59 D60 D61 D62 2.63123 1.88407 2.78539 1.87301 2.36682 2.77697 1.93102 1.93499 2.97794 2.87099 2.09211 2.09080 2.88841 2.08399 2.68016 2.68373 2.66942 2.07296 2.66424 2.07429 2.67622 2.68138 2.87622 2.07403 2.07066 2.08733 2.09927 1.90965 1.89409 2.01180 1.99643 1.99197 1.98961 1.85433 1.87174 1.92886 1.93509 1.87901 1.99615 1.86041 1.90197 1.90798 1.90562 1.88872 2.11280 2.10720 2.06260 2.10853 2.08396 2.09069 2.11391 2.08340 2.08583 2.07014 2.11037 2.10263 2.10810 2.08712 2.08796 2.10305 2.10444 2.07569 2.13972 1.96591 2.17756 1.97500 1.80300 1.93806 1.94152 1.91939 1.88219 -0.00353 3.13495 -0.94512 -3.04653 1.22324 1.23522 -2.93737 -0.90273 -1.12558 0.98502 3.01965 -3.10961 1.08950 -0.97364 -0.98107 -3.06514 1.15490 1.02458 -1.05949 -3.12263 -1.65075 1.45341 2.54551 -0.63352 0.46338 -2.71565 2.11491 -1.02988 -2.00222 1.13618 0.07146 -3.07333 3.10516 -0.03319 0.00008 -3.13827 -3.10877 0.04284 -0.00356 -3.13513 0.00697 -3.14022 -3.13787 -0.00188 0.00006 -3.13743 3.13162 -0.00587 -0.01035 3.13684 3.12225 -0.01374 0.00686 -3.13877 -3.12578 0.01178 2.45581 -1.80675 0.27730 -0.69494 1.32568 -2.87345 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 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 0.00000 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 0.00000 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 -0.00002 0.00002 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00001 -0.00006 0.00000 -0.00006 -0.00002 0.00002 0.00002 0.00024 -0.00006 0.00000 0.00000 -0.00015 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00014 0.00003 -0.00013 -0.00010 -0.00011 0.00014 -0.00014 -0.00007 -0.00002 0.00006 0.00000 -0.00011 0.00020 0.00016 -0.00017 -0.00011 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00007 -0.00006 0.00013 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00037 -0.00064 0.00011 0.00011 0.00012 -0.00215 -0.00229 -0.00205 -0.00171 -0.00186 -0.00162 -0.00017 -0.00023 -0.00012 -0.00020 -0.00026 -0.00015 -0.00030 -0.00036 -0.00025 -0.00088 -0.00081 -0.00079 -0.00071 -0.00082 -0.00074 0.00265 0.00238 0.00254 0.00227 0.00233 0.00206 0.00006 0.00002 -0.00001 -0.00005 -0.00004 -0.00007 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00007 0.00003 0.00003 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 0.00032 0.00035 0.00032 0.00028 0.00031 0.00028 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00007 -0.00003 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00008 0.00007 0.00006 0.00012 0.00012 0.00011 -0.00003 -0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00004 0.00003 0.00006 0.00005 -0.00021 -0.00031 -0.00022 -0.00031 -0.00023 -0.00033 0.00039 0.00033 0.00038 0.00033 0.00039 0.00033 -0.00009 -0.00004 0.00000 0.00005 0.00007 0.00006 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00006 -0.00004 0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 0.00004 0.00006 0.00004 0.00019 0.00001 -0.00003 0.00000 -0.00005 -0.00006 0.00000 0.00000 0.00024 -0.00006 0.00001 -0.00001 -0.00019 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00013 0.00004 -0.00010 -0.00010 -0.00004 0.00011 -0.00015 -0.00005 0.00002 0.00004 0.00000 -0.00010 0.00016 0.00018 -0.00015 -0.00011 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00014 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00033 -0.00065 0.00019 0.00018 0.00018 -0.00202 -0.00217 -0.00194 -0.00174 -0.00188 -0.00166 -0.00018 -0.00021 -0.00010 -0.00019 -0.00021 -0.00011 -0.00028 -0.00030 -0.00019 -0.00110 -0.00112 -0.00101 -0.00102 -0.00105 -0.00107 0.00304 0.00271 0.00292 0.00259 0.00272 0.00239 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00005 0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00002 -0.00004 -0.00006 0.00028 0.00034 0.00029 0.00032 0.00037 0.00033 2.63142 1.88408 2.78537 1.87301 2.36677 2.77691 1.93102 1.93499 2.97819 2.87093 2.09212 2.09079 2.88822 2.08399 2.68014 2.68374 2.66942 2.07297 2.66422 2.07429 2.67622 2.68137 2.87623 2.07403 2.07066 2.08733 2.09928 1.90952 1.89413 2.01170 1.99632 1.99194 1.98972 1.85418 1.87169 1.92888 1.93514 1.87902 1.99605 1.86057 1.90215 1.90782 1.90551 1.88876 2.11282 2.10718 2.06259 2.10854 2.08397 2.09067 2.11391 2.08340 2.08583 2.07015 2.11035 2.10265 2.10809 2.08712 2.08796 2.10305 2.10444 2.07569 2.13967 1.96581 2.17769 1.97502 1.80305 1.93805 1.94150 1.91938 1.88217 -0.00386 3.13429 -0.94493 -3.04635 1.22342 1.23320 -2.93953 -0.90468 -1.12732 0.98314 3.01799 -3.10980 1.08929 -0.97375 -0.98126 -3.06536 1.15479 1.02431 -1.05979 -3.12283 -1.65184 1.45229 2.54451 -0.63454 0.46233 -2.71672 2.11794 -1.02717 -1.99929 1.13878 0.07418 -3.07093 3.10514 -0.03320 0.00007 -3.13827 -3.10874 0.04284 -0.00355 -3.13515 0.00697 -3.14020 -3.13788 -0.00187 0.00005 -3.13742 3.13164 -0.00583 -0.01034 3.13683 3.12229 -0.01372 0.00686 -3.13879 -3.12581 0.01172 2.45609 -1.80642 0.27759 -0.69462 1.32605 -2.87313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.007362 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.907837e-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 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 13 26 14 27 13 6 22 23 6 7 15 16 13 17 8 9 11 18 12 19 11 12 14 20 21 24 25 1.3924 0.997 1.474 0.9912 1.2525 1.4695 1.0219 1.024 1.5759 1.5193 1.1071 1.1064 1.5285 1.1028 1.4183 1.4202 1.4126 1.097 1.4099 1.0977 1.4162 1.4189 1.522 1.0975 1.0957 1.1046 1.1109 -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|-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 13 14 6 6 22 6 6 6 7 7 15 4 4 4 5 5 13 5 5 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 1 1 3 2 2 2 10 10 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 26 27 22 23 23 7 15 16 15 16 16 5 13 17 13 17 17 8 9 9 11 18 18 12 19 19 12 14 14 10 20 20 10 21 21 3 6 6 10 24 25 24 25 25 109.4147 108.5235 115.2676 114.3868 114.1316 113.996 106.2453 107.2427 110.5154 110.8728 107.6595 114.3709 106.5935 108.9748 109.319 109.1842 108.2157 121.0545 120.7338 118.1782 120.8099 119.402 119.7879 121.1182 119.3698 119.5095 118.6105 120.9153 120.4721 120.7851 119.583 119.6311 120.4956 120.5754 118.9285 122.5968 112.6381 124.7648 113.1594 103.3044 111.0429 111.241 109.9728 107.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 27 27 27 22 22 22 23 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 4 4 5 5 17 17 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 12 12 14 14 11 11 14 14 11 11 11 12 12 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 14 14 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 3 6 10 24 25 5 13 17 5 13 17 4 13 17 4 13 17 4 13 17 8 9 8 9 8 9 1 3 1 3 1 3 11 18 11 18 12 19 12 19 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 2 24 25 2 24 -0.2023 179.6193 -54.1513 -174.5535 70.0864 70.7732 -168.2986 -51.7228 -64.4907 56.4375 173.0133 -178.1677 62.4238 -55.7857 -56.2112 -175.6197 66.1708 58.7043 -60.7042 -178.9137 -94.5807 83.2741 145.847 -36.2981 26.55 -155.5952 121.1752 -59.0078 -114.7186 65.0984 4.0944 -176.0886 177.9127 -1.9016 0.0045 -179.8098 -178.1194 2.4548 -0.2042 -179.63 0.3995 -179.9212 -179.7869 -0.1077 0.0034 -179.7616 179.4284 -0.3366 -0.593 179.728 178.8916 -0.7875 0.393 -179.8382 -179.0939 0.675 140.7077 -103.5193 15.8882 -39.8174 75.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:8,9,11,12,5,14,7,10,6,13,4,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:27OOO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;;s8s10;s9s10;s1s3s6;s2s10;s5;s5;s6;s8;s9;s11;s12;s4;s4;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824174 0.000000 2.241516 7.788399 0.000000 3.281807 8.483065 3.044146 0.000000 3.484564 6.490419 3.047771 2.548640 0.000000 2.371296 7.044829 2.482870 1.480688 1.544883 0.000000 3.620184 5.027617 3.610631 3.857212 1.503444 2.519603 0.000000 3.743891 4.811639 3.452751 4.719633 2.518182 3.362334 1.403176 0.000000 4.373263 4.202034 4.867857 4.625231 2.521442 3.339993 1.403058 2.426077 0.000000 5.190729 2.437446 5.662005 6.526208 4.308269 5.080595 2.804831 2.424016 2.425730 0.000000 4.572197 3.678269 4.625221 6.006021 3.802605 4.582187 2.426777 1.396210 2.799791 1.401403 0.000000 5.101561 2.835541 5.758513 5.932007 3.803125 4.565726 2.424524 2.796630 1.395591 1.401837 2.424265 0.000000 1.370651 7.177121 1.207217 2.399394 2.503570 1.530469 3.046242 3.250321 4.105298 5.190755 4.399920 5.064463 0.000000 6.402917 1.435095 6.990151 8.001076 5.814479 6.542751 4.311040 3.805818 3.803069 1.506285 2.523191 2.517984 6.558603 0.000000 4.391902 6.861439 4.048237 2.750436 1.109216 2.181454 2.155500 3.373979 2.679702 4.808488 4.537102 4.045704 3.461776 6.285243 0.000000 3.923268 7.143009 2.782584 2.853247 1.112397 2.191202 2.158474 2.667454 3.386468 4.807897 4.038333 4.543150 2.702456 6.286044 1.763562 0.000000 2.364962 6.578878 3.328835 2.126719 2.200707 1.127347 2.712386 3.697250 3.074370 4.912149 4.692521 4.220139 2.174183 6.299788 2.605825 3.122858 0.000000 3.682241 5.768431 2.805879 4.635618 2.725113 3.439439 2.166037 1.091228 3.416237 3.411535 2.157240 3.887852 2.986122 4.678970 3.701457 2.468892 4.037017 0.000000 4.763766 4.842094 5.373382 4.468718 2.733566 3.405550 2.166064 3.415146 1.088345 3.409387 3.888122 2.153190 4.488942 4.670089 2.496840 3.723173 2.970187 4.319453 0.000000 5.078379 4.026087 4.966949 6.779161 4.670333 5.386647 3.410758 2.153326 3.889017 2.166132 1.089244 3.414524 4.951625 2.736510 5.477467 4.730862 5.577735 2.475730 4.977355 0.000000 5.918466 2.516317 6.764563 6.678240 4.684641 5.376321 3.418038 3.888931 2.164992 2.157756 3.410187 1.092356 5.987906 2.710268 4.758010 5.497779 4.874789 4.980145 2.488442 4.312412 0.000000 4.069694 8.696605 4.023592 1.014924 2.858034 2.075987 4.173702 5.242021 4.700618 6.838986 6.487832 6.058722 3.305375 8.309899 2.658447 3.306615 2.388054 5.304314 4.313197 7.351770 6.685405 0.000000 3.816626 9.024890 2.922918 1.017492 2.735638 2.084842 4.162333 4.873515 5.116490 6.910372 6.237065 6.427978 2.685672 8.403948 2.950354 2.629212 2.993125 4.599291 5.052405 6.929250 7.248753 1.646588 0.000000 7.319093 1.996724 7.710794 8.632507 6.295807 7.212924 4.819887 4.351792 4.266254 2.172370 3.119073 2.996398 7.334793 1.110513 6.648913 6.693258 7.033981 5.201990 5.068518 3.272939 3.043097 8.883309 8.973210 0.000000 6.489434 2.072743 7.037979 8.430325 6.328669 6.955428 4.850868 4.071460 4.586448 2.185071 2.691468 3.420263 6.728076 1.105891 6.940890 6.700916 6.774445 4.764911 5.531346 2.479649 3.736511 8.849962 8.794033 1.807241 0.000000 0.995109 7.157528 2.378177 4.082976 4.287129 3.273737 4.323707 4.157130 5.140053 5.595060 4.853702 5.719317 1.983200 6.687915 5.264242 4.566731 3.359502 3.934895 5.638642 5.160785 6.560292 4.942012 4.486437 7.642559 6.609954 0.000000 6.242019 0.979988 7.434748 8.128787 6.352336 6.695685 4.945285 4.772517 4.156491 2.624731 3.746210 2.923436 6.755302 1.997463 6.790922 7.071691 6.140661 5.705359 4.766856 4.129492 2.682490 8.372552 8.736947 2.841263 2.389831 6.544479 0.000000 1.4515297 0.3309417 0.3119754 -9.95421 -9.94576 -9.91356 -9.91072 -9.90729 -9.90501 -9.90461 -9.90250 -9.90237 -1.03756 -0.95012 -0.93935 -0.82953 -0.79094 -0.72653 -0.68294 -0.67688 -0.63475 -0.59698 -0.55698 -0.54442 -0.52175 -0.48598 -0.47190 -0.44456 -0.44105 -0.41754 -0.41637 -0.40708 -0.39867 -0.39514 -0.38543 -0.37763 -0.36990 -0.35290 -0.33998 -0.32423 -0.32038 -0.31193 -0.30125 -0.27943 -0.27051 -0.24070 -0.23341 -0.23132 -0.21480 -0.19286 -0.04734 -0.03999 -0.03605 0.04022 0.05039 0.06044 0.08432 0.08733 0.10816 0.11067 0.11929 0.13293 0.13841 0.14599 0.15195 0.16147 0.16311 0.16896 0.17731 0.18186 0.19281 0.19644 0.20155 0.22197 0.22440 0.24283 0.25350 0.26614 0.28197 0.29159 0.30886 0.31675 0.33031 0.34099 0.35208 0.35684 0.36824 0.37023 0.37357 0.37950 0.38963 0.40182 0.40566 0.41157 0.42128 0.42516 0.44606 0.44999 0.48317 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80619 -18.76917 -18.75665 -13.98867 -10.03619 -9.95421 -9.94576 -9.91356 -9.91072 -9.90729 -9.90501 -9.90461 -9.90250 -9.90237 -1.03756 -0.95012 -0.93935 -0.82953 -0.79094 -0.72653 -0.68294 -0.67688 -0.63475 -0.59698 -0.55698 -0.54442 -0.52175 -0.48598 -0.47190 -0.44456 -0.44105 -0.41754 -0.41637 -0.40708 -0.39867 -0.39514 -0.38543 -0.37763 -0.36990 -0.35290 -0.33998 -0.32423 -0.32038 -0.31193 -0.30125 -0.27943 -0.27051 -0.24070 -0.23341 -0.23132 -0.21480 -0.19286 -0.04734 -0.03999 -0.03605 0.04022 0.05039 0.06044 0.08432 0.08733 0.10816 0.11067 0.11929 0.13293 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13233 0.85939 0.95364 0.87449 1.24309 1.00970 1.21006 0.49268 0.21177 0.41921 1.13230 0.85954 0.94471 0.89075 1.22301 1.24980 0.98657 0.45617 0.46294 0.22855 1.13245 0.85922 0.97362 0.82818 1.04172 1.27614 1.09566 0.35666 0.41063 0.24178 1.15936 0.83104 0.84162 0.78312 0.96638 1.07216 1.02986 0.25134 0.36137 0.24100 1.17425 0.81410 0.72083 0.70060 0.87799 0.89789 0.91140 0.12442 0.21782 0.18930 1.17438 0.81409 0.73598 0.58364 0.81463 0.84545 0.92801 0.04568 0.07271 0.20143 1.17436 0.81396 0.75648 0.37396 0.90076 0.84146 0.86033 -0.14973 -0.01821 -0.07605 1.17435 0.81399 0.75219 0.54588 0.92858 0.83979 0.86360 0.12065 0.16643 0.19436 1.17435 0.81400 0.75098 0.54361 0.92125 0.84834 0.86224 0.06899 0.23107 0.20136 1.17437 0.81399 0.75766 0.38775 0.90087 0.84194 0.86301 -0.11028 -0.01003 0.00606 1.17435 0.81401 0.75000 0.54823 0.92039 0.84875 0.86164 0.09831 0.23770 0.18698 1.17435 0.81400 0.75046 0.54368 0.93084 0.83119 0.86758 0.11666 0.15178 0.19403 1.17463 0.81383 0.81547 0.20496 0.72407 0.90155 0.82455 0.15983 0.10418 0.08081 1.17434 0.81417 0.74234 0.64407 0.89906 0.96618 0.75094 0.13576 0.23947 0.07733 0.51161 0.26830 0.50848 0.25709 0.50390 0.22613 0.51704 0.22440 0.52024 0.24190 0.51947 0.24050 0.51392 0.21335 0.50905 0.21826 0.50604 0.22203 0.51155 0.25784 0.51765 0.28258 0.47270 0.15464 0.49343 0.16811 0.6024 -0.4963 -0.1667 0.7981 -97.8273 -71.2571 -83.4860 -11.8605 -3.8207 1.0813 -13.6372 12.9330 0.7042 -11.8605 -3.8207 1.0813 70.1042 34.7663 -0.0312 22.8938 -13.3169 30.0775 -12.2076 0.2506 -14.7876 -1.4142 -4134.0063 -513.3911 -424.6301 -183.6051 -79.0385 -8.1249 -45.5449 50.0151 -28.3779 -593.7102 -686.4146 -166.5135 -38.1901 -15.1234 -51.2781 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 0 182.11189999999993 AuxInfo=1/0/N:8,9,11,12,5,14,7,10,6,13,4,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:27OOO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;;s8s10;s9s10;s1s3s6;s2s10;s5;s5;s6;s8;s9;s11;s12;s4;s4;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604424 0.000000 2.320862 7.857593 0.000000 3.417496 8.631764 2.938985 0.000000 3.485331 6.623859 3.101819 2.560063 0.000000 2.431740 7.180010 2.467413 1.469508 1.575859 0.000000 3.567371 5.152026 3.698758 3.908006 1.519265 2.595914 0.000000 3.777881 4.886762 3.635423 4.793653 2.557879 3.491488 1.418281 0.000000 4.204585 4.326846 4.911160 4.694549 2.555454 3.388147 1.420170 2.435298 0.000000 5.083214 2.500758 5.796470 6.634365 4.382739 5.203190 2.863878 2.459441 2.455891 0.000000 4.551390 3.723767 4.798819 6.094681 3.857535 4.712732 2.461556 1.412597 2.812692 1.416197 0.000000 4.915112 2.957340 5.827497 6.017190 3.856119 4.637732 2.464569 2.818860 1.409854 1.418923 2.437918 0.000000 1.392387 7.152841 1.252468 2.403873 2.532450 1.528483 3.072459 3.368291 4.060055 5.229573 4.490307 5.032585 0.000000 6.295176 1.473967 7.139035 8.125640 5.904752 6.679436 4.385813 3.857424 3.850929 1.522031 2.556767 2.553491 6.606521 0.000000 4.362168 7.033076 4.082580 2.747513 1.107096 2.164512 2.170888 3.405903 2.730916 4.889948 4.590797 4.113762 3.462024 6.384296 0.000000 3.937849 7.284360 2.835617 2.782077 1.106405 2.177407 2.174880 2.700793 3.438445 4.897023 4.098351 4.617961 2.740645 6.393546 1.786886 0.000000 2.422261 6.782649 3.316791 2.104632 2.200372 1.102798 2.814096 3.873032 3.137847 5.092641 4.885778 4.327541 2.146218 6.500496 2.524550 3.088348 0.000000 3.838239 5.833473 3.075403 4.709695 2.762519 3.591233 2.177716 1.096965 3.431710 3.449400 2.176784 3.915810 3.197143 4.732287 3.724236 2.482548 4.228768 0.000000 4.567711 4.986260 5.378465 4.530014 2.757566 3.413134 2.179642 3.431838 1.097668 3.446051 3.910328 2.171892 4.406797 4.724171 2.543179 3.771186 2.953590 4.341561 0.000000 5.113036 4.040030 5.178724 6.874248 4.731498 5.534767 3.450667 2.175036 3.910196 2.178791 1.097528 3.434976 5.082224 2.763332 5.535345 4.792987 5.795900 2.499394 5.007842 0.000000 5.685626 2.668957 6.807782 6.760281 4.735903 5.428345 3.458112 3.914593 2.181741 2.172133 3.428089 1.095748 5.923623 2.743614 4.829263 5.576622 4.951383 5.011532 2.507942 4.336836 0.000000 4.230889 8.986384 3.946338 1.021853 2.928080 2.117914 4.306437 5.380719 4.882441 7.049118 6.656192 6.259623 3.337138 8.541403 2.710837 3.270718 2.423721 5.415902 4.497013 7.517227 6.893577 0.000000 3.856507 9.191757 2.701445 1.023955 2.870853 2.109624 4.280994 4.961553 5.278272 7.051015 6.331892 6.583090 2.632162 8.551560 3.154990 2.679108 2.992399 4.656421 5.241453 7.004895 7.413850 1.717037 0.000000 7.218186 2.035185 7.909146 8.743062 6.385081 7.336674 4.887065 4.423467 4.280454 2.180552 3.184723 2.987202 7.403872 1.104567 6.736190 6.832398 7.187214 5.288766 5.074135 3.360920 3.005897 9.085245 9.148228 0.000000 6.450472 2.140684 7.175013 8.540579 6.373970 7.093921 4.882183 4.058617 4.616174 2.169266 2.652962 3.452237 6.793096 1.110887 6.990017 6.732430 7.015836 4.742847 5.579982 2.408505 3.794017 9.061965 8.879899 1.790541 0.000000 0.997009 6.868230 2.401281 4.172283 4.249552 3.297458 4.231977 4.135036 4.948052 5.439317 4.778047 5.501038 1.963585 6.530026 5.208671 4.532704 3.410511 4.034002 5.432151 5.140336 6.300591 5.061140 4.444353 7.506832 6.519283 0.000000 5.939507 0.991154 7.386148 8.228482 6.427035 6.776038 5.017393 4.776441 4.256615 2.645937 3.719778 3.030770 6.638253 2.020698 6.916157 7.127875 6.322757 5.690187 4.904422 4.062899 2.855848 8.629867 8.818108 2.867753 2.465889 6.158250 0.000000 1.4193487 0.3227453 0.3074292 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. 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 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= 5595 LenP2D= 18978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.21D-04 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= 161 161 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.129726638488 -668.153892266287 -0.024165627800 -668.353857217510 -0.199964951222 -668.287220733444 0.066636484066 -668.421493402478 -0.134272669034 -668.428359766041 -0.006866363563 -668.428534837278 -0.000175071238 -668.428603825365 -0.000068988087 -668.428606308422 -0.000002483057 -668.428531066801 0.000075241621 -668.428531214863 -0.000000148062 -668.428531259229 -0.000000044366 -668.428531311442 -0.000000052213 -668.428531320460 -0.000000009018 -668.428531320936 -0.000000000475 -668.428531320960 -0.000000000024 -668.428531320966 -0.000000000006 -668.428531321 17 6.659045113309e+02 -3.307776972273e+03 1.100709913079e+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= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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. 2.36995515e-01 -1.95258997e-01 -6.55902717e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009363727 0.013095782 -0.025194782 -0.017199287 -0.006354972 -0.018929163 0.024664279 0.008199947 0.065187376 -0.003673477 0.000428545 -0.001363969 0.001815920 -0.010371634 0.007396156 0.005446363 -0.000517764 -0.007031279 0.008349033 -0.006451657 0.004852316 0.002967841 0.003734060 0.005145840 -0.000295237 -0.001270321 -0.002886187 -0.007839422 0.005234507 0.006411392 -0.000766658 0.004653049 0.003240378 -0.005546495 -0.004603935 -0.008772557 -0.021264222 -0.012350546 -0.052720303 -0.006878368 -0.002735606 0.007907767 0.000803955 0.001899098 -0.003915727 0.001345037 0.003242842 -0.003676422 0.007002886 0.001216784 0.014183605 0.002887066 0.000302410 0.002342448 0.002608585 -0.004455063 -0.002960651 -0.002632144 0.003578509 0.003016102 -0.001987952 -0.000340374 -0.000854967 0.001302156 -0.008032706 -0.010380907 0.005636449 0.003901010 0.010109441 0.002852513 0.004116519 0.002565455 0.003475097 0.000605055 0.008033487 0.001444179 -0.001795491 0.003534725 0.004845630 0.005071953 -0.005239573 0.065187376 0.012001794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.439634601149 -668.439893602084 -0.000259000935 -668.439892609290 0.000000992794 -668.439894852081 -0.000002242791 -668.439879154892 0.000015697189 -668.439877964657 0.000001190235 -668.439879508872 -0.000001544216 -668.439879511487 -0.000000002614 -668.439879537123 -0.000000025636 -668.439879537848 -0.000000000725 -668.439879537898 -0.000000000050 -668.439879537919 -0.000000000021 -668.439879537904 0.000000000015 -668.439879538 13 6.652427302769e+02 -3.286807433416e+03 1.090649327886e+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= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817459 -18.771675 -18.760150 -13.987494 -10.041031 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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0.18428 1.17472 0.81385 0.81642 0.23176 0.71689 0.89728 0.79528 0.15491 0.10841 0.08435 1.17439 0.81418 0.74040 0.65783 0.89558 0.95660 0.74393 0.13825 0.23377 0.08043 0.51201 0.27288 0.51058 0.26158 0.51441 0.22315 0.51473 0.23687 0.51627 0.25478 0.51578 0.25241 0.51290 0.22415 0.50079 0.21906 0.49601 0.21480 0.51326 0.25384 0.51527 0.28794 0.47269 0.15122 0.48907 0.17336 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.401650 -0.441503 -0.248360 -0.573104 -0.597732 -0.190988 0.510877 -0.398228 -0.395985 0.358843 -0.424306 -0.358834 0.206137 -0.435354 0.215104 0.227838 0.262443 0.248396 0.228952 0.231808 0.262954 0.280146 0.289189 0.232904 0.196789 0.376091 0.337575 0.00000 3.89236397e-01 -2.28065715e-01 2.63313064e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9893 -0.5797 0.0669 1.1486 -97.1955 -72.1819 -83.6046 -10.9248 -5.4610 1.2324 -12.8682 12.1454 0.7228 -10.9248 -5.4610 1.2324 88.5552 33.7516 8.7034 18.4936 -25.6544 35.8671 -5.6620 2.0656 -16.5717 -3.7006 -4165.7009 -526.9918 -444.1783 -116.8278 -111.6366 5.1474 -33.6581 56.3663 -8.0376 -623.8011 -709.3399 -166.2997 -19.8217 -12.7948 -36.2861 0 -668.4398795 3.175E-9 1.335E-5 -9.5671802,9.0298279,0.5373523,-8.1223033,-4.0600934,0.916227 C01 [X(C10H13N1O3)] 0.3892364 -0.2280657 0.0263313 @ -0.000028796 0.000026528 -0.000042957 -0.000000724 0.000006655 0.000000064 -0.000007331 0.000004551 -0.000013852 0.000007427 -0.000008522 0.000009254 -0.000010677 -0.000006645 0.000005320 -0.000006511 0.000030466 -0.000008623 0.000003857 0.000002619 0.000005359 -0.000001454 -0.000004592 0.000000633 -0.000000411 0.000002956 -0.000004651 -0.000001242 -0.000004510 -0.000003627 0.000000379 -0.000002970 0.000002968 0.000002237 0.000003443 -0.000001558 0.000041770 -0.000057048 0.000061365 0.000000967 -0.000001801 -0.000000971 0.000003057 -0.000000466 -0.000002997 -0.000001067 0.000001072 -0.000003210 -0.000001065 0.000002100 -0.000001110 -0.000001018 -0.000002542 -0.000000662 -0.000000618 0.000002284 -0.000002736 0.000000003 -0.000002954 0.000000449 0.000000562 0.000000907 -0.000001297 -0.000001308 0.000009556 -0.000000432 -0.000004227 -0.000000599 -0.000005457 0.000001538 -0.000001630 0.000002125 -0.000000953 -0.000000658 -0.000000422 0.000004118 0.000000272 0.000010360 0.000001489 0.000001528 -0.000003337 182.11189999999993 AuxInfo=1/0/N:8,9,11,12,5,14,7,10,6,13,4,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:27OOO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;;s8s10;s9s10;s1s3s6;s2s10;s5;s5;s6;s8;s9;s11;s12;s4;s4;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000193505 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:8,9,11,12,5,14,7,10,6,13,4,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:27OOO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;;s8s10;s9s10;s1s3s6;s2s10;s5;s5;s6;s8;s9;s11;s12;s4;s4;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28415.inp" -scrdir="/scratch/" chk=000193505-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 000193505 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 14 12 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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| 0.000113 0.000043 0.167663 0.033292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005833e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.4755269729 166 388 166 52 52 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 0 182.11189999999993 AuxInfo=1/0/N:8,9,11,12,5,14,7,10,6,13,4,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:27OOO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;;s8s10;s9s10;s1s3s6;s2s10;s5;s5;s6;s8;s9;s11;s12;s4;s4;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604424 0.000000 2.320862 7.857593 0.000000 3.417496 8.631764 2.938985 0.000000 3.485331 6.623858 3.101819 2.560063 0.000000 2.431740 7.180010 2.467413 1.469508 1.575859 0.000000 3.567371 5.152026 3.698758 3.908006 1.519265 2.595915 0.000000 3.777880 4.886761 3.635423 4.793653 2.557880 3.491488 1.418280 0.000000 4.204585 4.326846 4.911160 4.694550 2.555454 3.388147 1.420170 2.435297 0.000000 5.083213 2.500757 5.796470 6.634365 4.382739 5.203190 2.863878 2.459441 2.455891 0.000000 4.551390 3.723768 4.798819 6.094681 3.857534 4.712732 2.461556 1.412597 2.812692 1.416197 0.000000 4.915112 2.957340 5.827497 6.017190 3.856118 4.637732 2.464569 2.818859 1.409853 1.418924 2.437918 0.000000 1.392386 7.152840 1.252468 2.403873 2.532450 1.528483 3.072459 3.368291 4.060055 5.229572 4.490306 5.032585 0.000000 6.295176 1.473967 7.139035 8.125640 5.904752 6.679436 4.385813 3.857424 3.850929 1.522031 2.556767 2.553491 6.606521 0.000000 4.362167 7.033075 4.082580 2.747513 1.107096 2.164512 2.170888 3.405903 2.730916 4.889948 4.590797 4.113761 3.462024 6.384296 0.000000 3.937849 7.284360 2.835617 2.782077 1.106405 2.177407 2.174880 2.700793 3.438445 4.897022 4.098351 4.617961 2.740646 6.393546 1.786886 0.000000 2.422261 6.782648 3.316791 2.104633 2.200372 1.102798 2.814096 3.873031 3.137847 5.092640 4.885778 4.327540 2.146218 6.500496 2.524550 3.088348 0.000000 3.838238 5.833472 3.075403 4.709695 2.762519 3.591233 2.177715 1.096965 3.431709 3.449399 2.176783 3.915809 3.197143 4.732287 3.724236 2.482548 4.228767 0.000000 4.567711 4.986259 5.378465 4.530015 2.757566 3.413135 2.179643 3.431838 1.097669 3.446050 3.910328 2.171891 4.406797 4.724170 2.543179 3.771186 2.953590 4.341561 0.000000 5.113036 4.040030 5.178724 6.874249 4.731498 5.534767 3.450667 2.175036 3.910196 2.178791 1.097528 3.434976 5.082224 2.763332 5.535345 4.792987 5.795900 2.499394 5.007843 0.000000 5.685626 2.668957 6.807782 6.760282 4.735903 5.428346 3.458113 3.914593 2.181740 2.172134 3.428090 1.095749 5.923623 2.743614 4.829263 5.576622 4.951383 5.011532 2.507941 4.336837 0.000000 4.230888 8.986383 3.946338 1.021853 2.928080 2.117914 4.306437 5.380719 4.882441 7.049118 6.656192 6.259622 3.337138 8.541403 2.710837 3.270718 2.423721 5.415902 4.497013 7.517227 6.893577 0.000000 3.856507 9.191757 2.701445 1.023954 2.870853 2.109623 4.280994 4.961553 5.278273 7.051015 6.331891 6.583090 2.632163 8.551560 3.154989 2.679109 2.992400 4.656421 5.241454 7.004896 7.413850 1.717038 0.000000 7.218186 2.035184 7.909146 8.743063 6.385081 7.336674 4.887065 4.423466 4.280454 2.180553 3.184723 2.987202 7.403872 1.104567 6.736190 6.832397 7.187213 5.288766 5.074135 3.360920 3.005898 9.085245 9.148228 0.000000 6.450472 2.140683 7.175013 8.540579 6.373969 7.093922 4.882183 4.058617 4.616174 2.169266 2.652962 3.452237 6.793096 1.110887 6.990017 6.732430 7.015836 4.742847 5.579981 2.408505 3.794017 9.061965 8.879899 1.790540 0.000000 0.997009 6.868230 2.401281 4.172282 4.249552 3.297457 4.231977 4.135036 4.948051 5.439317 4.778047 5.501038 1.963584 6.530026 5.208670 4.532703 3.410510 4.034001 5.432151 5.140337 6.300591 5.061140 4.444353 7.506833 6.519283 0.000000 5.939507 0.991155 7.386148 8.228482 6.427034 6.776038 5.017393 4.776440 4.256614 2.645937 3.719778 3.030770 6.638252 2.020698 6.916156 7.127874 6.322756 5.690186 4.904421 4.062899 2.855848 8.629866 8.818107 2.867754 2.465889 6.158249 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:8,9,11,12,5,14,7,10,6,13,4,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1/rA:27OOO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;;s8s10;s9s10;s1s3s6;s2s10;s5;s5;s6;s8;s9;s11;s12;s4;s4;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4193490 0.3227453 0.3074292 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= 5595 LenP2D= 18978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.21D-04 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= 161 161 161 161 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.148074741617 -668.133266128285 0.014808613332 -668.333443694570 -0.200177566284 -668.211217017081 0.122226677489 -668.418087381383 -0.206870364302 -668.439007356678 -0.020919975295 -668.439788128391 -0.000780771713 -668.439902252933 -0.000114124542 -668.439911031606 -0.000008778673 -668.439913422424 -0.000002390818 -668.439881144972 0.000032277452 -668.439881329195 -0.000000184223 -668.439881271546 0.000000057649 -668.439881371757 -0.000000100211 -668.439881379315 -0.000000007558 -668.439881379823 -0.000000000508 -668.439881379875 -0.000000000051 -668.439881379873 0.000000000001 -668.439881380 18 6.652427949194e+02 -3.286807618991e+03 1.090649415719e+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=98407262. 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= 7.06D-15 1.19D-09 XBig12= 2.67D+02 7.94D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 6.70D+01 1.77D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 2.01D-01 4.53D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 6.06D-05 6.58D-04. 51 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 6.27D-09 8.79D-06. 4 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 5.00D-13 7.26D-08. 1 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 2.98D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.077 -12.804 108.051 9.432 15.239 99.396 265.880 -22.354 195.246 35.521 53.797 198.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195.200S 2017-10-22T12:28:34.000+02:00 -18.81746 -18.77168 -18.76016 -13.98748 -10.04103 -9.95655 -9.94857 -9.91906 -9.91633 -9.91025 -9.90960 -9.90874 -9.90763 -9.90705 -1.02307 -0.94212 -0.92588 -0.82213 -0.78364 -0.72073 -0.67817 -0.67430 -0.63280 -0.59517 -0.55403 -0.54320 -0.51955 -0.48790 -0.46555 -0.44048 -0.43588 -0.42135 -0.41559 -0.40482 -0.39650 -0.38874 -0.38567 -0.37511 -0.36515 -0.35279 -0.34423 -0.32676 -0.31959 -0.31161 -0.30019 -0.28018 -0.27532 -0.24025 -0.23293 -0.22982 -0.21485 -0.18845 -0.05782 -0.04555 -0.04185 0.03478 0.04735 0.05953 0.08138 0.08731 0.10602 0.10976 0.11737 0.12769 0.13032 0.14681 0.15013 0.15394 0.16162 0.16761 0.17441 0.17698 0.18590 0.19255 0.19448 0.21434 0.21746 0.23863 0.25011 0.26556 0.27523 0.28622 0.29915 0.31375 0.32295 0.33672 0.34341 0.34960 0.36031 0.36285 0.36703 0.37144 0.38568 0.39064 0.40125 0.40511 0.41210 0.41916 0.44258 0.44535 0.46997 0.47697 0.48204 0.49312 0.49783 0.50917 0.52977 0.56137 0.57022 0.59236 0.62264 0.62970 0.63980 0.65286 0.66192 0.69276 0.70820 0.72300 0.73240 0.75989 0.76457 0.79079 0.80428 0.82357 0.84047 0.84933 0.89679 0.91479 0.92052 0.94183 0.96573 0.96838 0.98340 0.99157 1.00815 1.03319 1.05121 1.06298 1.08204 1.11149 1.14517 1.18275 1.19550 1.21394 1.25501 1.30380 1.38040 1.44931 1.47796 1.60478 1.63924 1.71347 22.30032 22.40625 22.52384 22.56978 22.57732 22.60913 22.64883 22.67005 22.71617 22.78460 31.46548 41.45826 41.47246 41.53550 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.401632 -0.441509 -0.248360 -0.573159 -0.597646 -0.190845 0.510870 -0.398196 -0.396003 0.358703 -0.424264 -0.358823 0.206102 -0.435314 0.215059 0.227817 0.262394 0.248407 0.228933 0.231785 0.262988 0.280133 0.289172 0.232915 0.196794 0.376089 0.337592 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 N C C C C C C C C C C -0.025543 -0.103917 -0.248360 -0.003854 -0.154770 0.071549 0.510870 -0.149789 -0.167071 0.358703 -0.192479 -0.095835 0.206102 -0.005605 0.00000 3.89599962e-01 -2.17929261e-01 7.01625969e-02 1.63076649e+02 -1.28041866e+01 1.08050514e+02 9.43207167e+00 1.52393532e+01 9.93961172e+01 -6.4339 -1.1963 0.0007 0.0009 0.0009 4.8365 12.5705 28.7699 44.5510 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 12.1269 28.7522 44.5446 48.7518 63.7869 129.5065 172.1804 211.9419 240.6977 259.3484 285.5442 292.1827 354.7961 379.7080 404.6479 428.3214 445.9781 490.4471 540.9120 590.4413 594.8769 628.6285 635.4938 711.2429 725.6331 762.5119 778.0138 814.1710 844.6550 853.2242 940.9570 942.8901 960.8688 975.0757 982.7261 990.3426 1014.3864 1062.1565 1091.2845 1110.2122 1137.4551 1156.5606 1183.6209 1188.7137 1213.8686 1218.0665 1259.8902 1286.7922 1290.0929 1316.8670 1325.4025 1362.4023 1387.3392 1403.0830 1412.3113 1463.3650 1467.8599 1505.3797 1582.6548 1614.0328 1623.0156 1667.0668 2957.7099 2989.7134 3047.7609 3048.0435 3067.3875 3112.3671 3113.1879 3137.1258 3148.9986 3478.0824 3493.5424 3555.9939 3615.8624 6.0660 5.9824 4.6758 3.9983 3.7159 3.7108 5.2797 1.5238 3.9332 2.7740 2.6395 2.2231 1.8273 1.7029 2.8618 5.0605 3.3969 2.3381 1.6830 3.5116 3.1812 1.3407 6.5319 3.4174 4.3438 2.8074 3.9071 2.2684 2.4201 1.2697 1.7613 1.6178 2.7142 1.3854 1.8762 4.5823 2.8677 2.6366 1.5072 1.7232 1.3616 1.1103 1.3869 1.1444 4.4608 1.9923 1.6021 1.3453 1.4091 1.2830 1.2061 1.3974 3.4613 2.0114 2.3759 1.1106 1.0933 2.5933 6.5800 1.3202 5.9556 3.7421 1.0672 1.0597 1.0974 1.0951 1.0927 1.0873 1.0887 1.0961 1.0955 1.0444 1.0636 1.0661 1.0994 0.0005 0.0029 0.0055 0.0056 0.0089 0.0367 0.0922 0.0403 0.1343 0.1099 0.1268 0.1118 0.1355 0.1447 0.2761 0.5470 0.3981 0.3314 0.2901 0.7213 0.6633 0.3122 1.5542 1.0185 1.3476 0.9617 1.3934 0.8859 1.0173 0.5446 0.9188 0.8474 1.4765 0.7761 1.0675 2.6479 1.7386 1.7525 1.0575 1.2514 1.0380 0.8751 1.1448 0.9528 3.8726 1.7416 1.4983 1.3125 1.3818 1.3109 1.2483 1.5282 3.9252 2.3330 2.7921 1.4012 1.3878 3.4626 9.7107 2.0263 9.2432 6.1274 5.5006 5.5805 6.0061 5.9942 6.0575 6.2058 6.2170 6.3557 6.4002 7.4439 7.6486 7.9427 8.4692 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