Gaussian 09 GINC-KIMIK2024 CBGUSER 000244270 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:8,6,5,14,13,12,11,7,10,9,4,2,3,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s6;s1;s4s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24120.inp" -scrdir="/scratch/" chk=000244270.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 000244270 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 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 7 9 4 4 10 6 7 15 16 8 17 18 19 20 21 22 23 10 11 12 13 24 14 25 14 26 27 1.4728 1.3518 1.2249 1.2179 1.4633 1.5325 1.5252 1.1106 1.1106 1.5262 1.1082 1.1082 1.1018 1.1018 1.0968 1.0968 1.0961 1.4193 1.4125 1.4114 1.3885 1.0858 1.3869 1.0978 1.4074 1.0928 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 6 6 6 7 7 15 5 5 5 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 1 1 10 4 4 9 9 9 13 10 10 14 11 11 14 12 12 13 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 3 10 10 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 10 11 11 9 12 12 13 24 24 14 25 25 14 26 26 13 27 27 119.1294 124.3609 117.0444 118.5947 111.0989 110.8561 110.8542 109.7023 109.7033 104.4214 111.226 110.0804 110.0833 109.6024 109.6033 106.1148 101.6893 108.4583 108.4589 113.1994 113.2007 111.2135 111.7133 111.7149 111.2366 107.1607 107.385 107.3832 114.6776 125.2591 120.0633 121.7096 119.0873 119.2032 119.335 120.6103 120.0547 120.4202 118.4532 121.1266 121.0432 119.6562 119.3006 119.9352 120.2316 119.8332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 2 2 3 3 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 11 11 1 1 10 10 4 4 9 9 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 4 4 4 4 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 19 20 10 11 9 12 9 12 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 4 12 4 12 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 -179.9935 60.4585 -60.4439 179.991 -0.0092 -179.9295 0.0696 0.0704 -179.9305 -179.9756 58.3438 -58.2918 -57.72 -179.4006 63.9638 57.7688 -63.9118 179.4525 179.9809 -63.8874 63.848 57.0583 173.19 -59.0746 -57.0982 59.0335 -173.2312 -60.0664 59.9623 179.9473 61.8921 -178.0791 -58.0941 177.9707 -62.0006 57.9845 -0.0009 -180.0 179.9993 0.0002 -179.9994 -0.0018 0.0004 179.998 -179.9994 -0.0002 -0.0002 179.999 -0.001 179.9986 -179.9986 0.001 -0.0003 179.9988 -179.9995 -0.0004 0.001 -179.9982 -179.9987 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5530 LenP2D= 18542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.91D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00404 0.00419 0.00853 0.00873 0.01581 0.01880 0.01968 0.02048 0.02059 0.02098 0.02116 0.02141 0.02180 0.02508 0.03583 0.03625 0.04780 0.04854 0.05515 0.05552 0.05577 0.05578 0.08185 0.08262 0.09703 0.10857 0.12066 0.12141 0.13559 0.15323 0.15546 0.16000 0.16001 0.16012 0.16037 0.16080 0.17406 0.21300 0.21907 0.22007 0.22284 0.22797 0.23872 0.25165 0.25406 0.28883 0.29577 0.29805 0.30481 0.32353 0.32538 0.32777 0.32792 0.33125 0.33489 0.33521 0.33954 0.34040 0.34110 0.34158 0.34526 0.34998 0.35277 0.36844 0.39274 0.42045 0.42374 0.44227 0.46251 0.49088 0.51699 0.57275 0.74145 0.94368 RFO step: Lambda=-1.12500909D-07. 1 2 3 0.00145537 0.00000127 0.00000000 0.00000086 0.00000001 0.00000001 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 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 2.80776 2.61326 2.45539 2.43381 2.80202 2.92339 2.88902 2.09022 2.09017 2.91750 2.09644 2.09617 2.09659 2.09655 2.08969 2.08969 2.08815 2.71157 2.69216 2.67597 2.65823 2.06499 2.65408 2.06542 2.67368 2.07013 2.06691 2.07409 2.14819 2.04367 2.09132 1.95213 1.92155 1.92142 1.90146 1.90125 1.86374 1.95691 1.91362 1.91302 1.90945 1.90964 1.85860 1.85648 1.90909 1.90740 1.94179 1.94320 1.90501 1.93660 1.93692 1.94324 1.87876 1.88292 1.88285 2.08641 2.14294 2.05384 2.15043 2.02940 2.10336 2.11485 2.08909 2.07925 2.10921 2.04870 2.12527 2.10541 2.08092 2.09686 2.07971 2.09742 2.10606 3.14000 1.04110 -1.04353 3.13733 -0.00423 -3.13839 0.00208 0.00261 -3.14011 3.13334 1.00881 -1.02549 -1.03316 3.12549 1.09119 1.01701 -1.10752 3.14137 3.13085 -1.07472 1.05448 1.00260 3.08021 -1.07377 -1.02438 1.05324 -3.10075 -1.04354 1.04452 -3.14104 1.08339 -3.11175 -1.01412 3.11336 -1.08177 1.01586 -0.00302 3.13975 3.13854 -0.00188 -3.13960 0.00222 0.00203 -3.13934 -3.14002 0.00102 0.00048 3.14152 -0.00078 3.14077 3.14059 -0.00104 0.00082 -3.14151 -3.14020 0.00066 -0.00068 -3.14153 3.14096 0.00010 0.00004 0.00001 0.00009 0.00003 0.00009 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00011 0.00008 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00004 -0.00001 0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00020 -0.00016 0.00007 0.00009 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00006 0.00006 0.00004 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00002 -0.00005 -0.00007 -0.00003 0.00010 -0.00001 0.00003 -0.00002 -0.00007 0.00003 0.00004 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00073 -0.00076 -0.00065 -0.00020 -0.00027 -0.00001 -0.00003 -0.00007 -0.00009 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 0.00030 0.00024 0.00021 0.00031 0.00025 0.00021 0.00025 0.00019 0.00016 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00007 0.00000 -0.00005 -0.00006 -0.00012 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00008 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00006 0.00001 0.00010 0.00001 0.00013 0.00004 0.00006 -0.00004 0.00007 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00006 0.00004 0.00003 -0.00006 0.00000 -0.00001 -0.00010 0.00007 0.00008 -0.00001 0.00001 0.00043 -0.00010 0.00011 0.00000 0.00012 0.00004 0.00000 -0.00008 0.00001 -0.00010 0.00007 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00010 0.00012 -0.00002 -0.00010 0.00008 0.00001 0.00000 0.00007 -0.00002 -0.00004 -0.00003 -0.00010 0.00005 0.00006 0.00015 0.00005 -0.00019 0.00009 -0.00023 0.00014 0.00019 -0.00002 -0.00017 -0.00016 0.00018 -0.00002 0.00002 -0.00004 0.00002 -0.00081 -0.00074 -0.00085 -0.00051 -0.00057 0.00017 0.00012 0.00038 0.00033 -0.00025 -0.00028 -0.00024 -0.00025 -0.00027 -0.00024 -0.00034 -0.00037 -0.00033 -0.00065 -0.00077 -0.00075 -0.00072 -0.00083 -0.00082 -0.00056 -0.00068 -0.00066 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00005 0.00001 -0.00008 -0.00004 -0.00013 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00011 0.00006 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00005 0.00002 0.00009 0.00001 0.00010 0.00003 0.00013 -0.00001 0.00009 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00009 -0.00003 -0.00001 -0.00008 0.00004 0.00005 -0.00002 0.00000 0.00023 -0.00026 0.00018 0.00008 0.00010 0.00002 -0.00002 -0.00006 -0.00001 -0.00005 0.00007 0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00004 -0.00018 0.00017 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00008 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00008 0.00002 -0.00010 0.00008 -0.00020 0.00012 0.00011 0.00001 -0.00013 -0.00012 0.00012 0.00000 0.00001 -0.00004 0.00003 -0.00154 -0.00151 -0.00150 -0.00071 -0.00083 0.00016 0.00009 0.00031 0.00024 -0.00023 -0.00026 -0.00023 -0.00021 -0.00024 -0.00021 -0.00028 -0.00030 -0.00027 -0.00035 -0.00053 -0.00054 -0.00041 -0.00059 -0.00061 -0.00031 -0.00049 -0.00051 -0.00003 -0.00006 -0.00004 0.00003 0.00000 0.00002 -0.00004 -0.00007 -0.00006 -0.00006 0.00000 0.00005 0.00012 0.00001 -0.00014 -0.00011 -0.00025 0.00000 0.00002 -0.00006 -0.00004 0.00004 -0.00005 0.00019 0.00010 -0.00001 0.00007 -0.00003 0.00005 0.00002 -0.00006 0.00011 0.00004 2.80786 2.61327 2.45549 2.43384 2.80215 2.92338 2.88911 2.09023 2.09018 2.91749 2.09644 2.09617 2.09656 2.09653 2.08970 2.08970 2.08818 2.71154 2.69217 2.67588 2.65820 2.06498 2.65400 2.06546 2.67373 2.07011 2.06691 2.07432 2.14793 2.04385 2.09140 1.95223 1.92157 1.92141 1.90140 1.90124 1.86368 1.95698 1.91365 1.91301 1.90941 1.90961 1.85856 1.85651 1.90891 1.90758 1.94183 1.94314 1.90501 1.93660 1.93691 1.94332 1.87874 1.88289 1.88283 2.08637 2.14297 2.05385 2.15051 2.02942 2.10326 2.11493 2.08888 2.07937 2.10932 2.04871 2.12515 2.10528 2.08104 2.09686 2.07972 2.09738 2.10609 3.13846 1.03960 -1.04502 3.13661 -0.00506 -3.13823 0.00217 0.00292 -3.13987 3.13311 1.00855 -1.02572 -1.03338 3.12525 1.09098 1.01674 -1.10782 3.14109 3.13050 -1.07524 1.05394 1.00219 3.07963 -1.07438 -1.02469 1.05275 -3.10125 -1.04356 1.04446 -3.14108 1.08342 -3.11174 -1.01410 3.11332 -1.08184 1.01580 -0.00308 3.13975 3.13859 -0.00176 -3.13959 0.00208 0.00192 -3.13960 -3.14002 0.00104 0.00042 3.14148 -0.00074 3.14072 3.14078 -0.00094 0.00081 -3.14144 -3.14023 0.00071 -0.00066 -3.14159 3.14107 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000021 0.004646 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 7 9 4 4 10 6 7 15 16 8 17 18 19 20 21 22 23 10 11 12 13 24 14 25 14 26 27 1.4858 1.3829 1.2993 1.2879 1.4828 1.547 1.5288 1.1061 1.1061 1.5439 1.1094 1.1092 1.1095 1.1094 1.1058 1.1058 1.105 1.4349 1.4246 1.4161 1.4067 1.0927 1.4045 1.093 1.4149 1.0955 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 2 2 3 6 6 6 7 7 15 5 5 5 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 1 1 10 4 4 9 9 9 13 10 10 14 11 11 14 12 12 13 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 3 10 10 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 10 11 11 9 12 12 13 24 24 14 25 25 14 26 26 13 27 27 118.8366 123.0824 117.0937 119.8239 111.8486 110.0966 110.0895 108.9455 108.9334 106.7844 112.1229 109.6424 109.6078 109.4033 109.4141 106.4898 106.3683 109.3826 109.2862 111.2566 111.3372 109.1489 110.9588 110.9771 111.3396 107.6452 107.8834 107.8795 119.5423 122.7815 117.6762 123.2105 116.2761 120.5134 121.1721 119.6958 119.1321 120.8488 117.382 121.7692 120.631 119.2279 120.1411 119.1583 120.1732 120.6685 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 2 2 3 3 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 11 11 1 1 10 10 4 4 9 9 9 9 24 24 10 10 25 25 11 11 26 1 1 1 1 1 4 4 4 4 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 19 20 10 11 9 12 9 12 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 4 12 4 12 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 179.9087 59.6506 -59.7896 179.7556 -0.2424 -179.8165 0.119 0.1495 -179.9149 179.5273 57.8004 -58.7563 -59.1959 179.0772 62.5205 58.2707 -63.4563 179.9871 179.3844 -61.5767 60.4173 57.4445 176.4833 -61.5226 -58.6927 60.3461 -177.6598 -59.7903 59.8463 -179.9683 62.0734 -178.2899 -58.1046 178.3825 -61.9809 58.2045 -0.1728 179.8943 179.8253 -0.1076 -179.8857 0.1271 0.1163 -179.871 -179.9097 0.0586 0.0277 179.996 -0.0448 179.953 179.9425 -0.0597 0.0469 -179.995 -179.92 0.038 -0.0388 -179.9967 179.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:8,6,5,14,13,12,11,7,10,9,4,2,3,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s6;s1;s4s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.974567 0.000000 2.403038 2.160519 0.000000 2.752868 1.224936 1.217921 0.000000 2.324999 5.888144 3.849894 4.698141 0.000000 3.727025 7.418994 5.377200 6.223944 1.532547 0.000000 1.472803 5.445638 3.743057 4.222313 1.525203 2.521469 0.000000 4.846657 8.151532 6.008503 7.025964 2.524244 1.526243 3.877701 0.000000 1.351836 3.596487 2.795580 2.517682 3.620156 4.916526 2.436180 6.140937 0.000000 2.333244 2.295975 2.308750 1.463251 4.629863 6.060194 3.704003 7.128826 1.419306 0.000000 2.455017 4.749157 4.205196 3.804513 4.351328 5.365888 2.887234 6.764284 1.412480 2.453182 0.000000 3.632456 2.710076 3.573236 2.478112 5.956765 7.329887 4.875891 8.474697 2.441544 1.411375 2.815534 0.000000 3.689293 4.931714 4.979648 4.266818 5.723214 6.752404 4.274223 8.151832 2.417604 2.803807 1.388525 2.419125 0.000000 4.154191 4.096534 4.734603 3.755543 6.411766 7.625389 5.104008 8.921181 2.806410 2.428481 2.433986 1.386852 1.407400 0.000000 2.522810 5.620661 3.550832 4.491162 1.110593 2.189531 2.168361 2.770746 3.816975 4.629458 4.713026 5.988227 6.030078 6.578133 0.000000 2.523174 5.621847 3.550965 4.491893 1.110592 2.189505 2.168373 2.771100 3.817348 4.630025 4.713206 5.988768 6.030319 6.578538 1.755335 0.000000 4.064219 7.847109 5.885178 6.643471 2.177850 1.108199 2.759595 2.166197 5.126949 6.345122 5.396646 7.541173 6.751594 7.715919 3.106373 2.557160 0.000000 4.063821 7.846292 5.885215 6.642983 2.177882 1.108191 2.759222 2.166203 5.126386 6.344537 5.396017 7.540503 6.750898 7.715200 2.557573 3.106377 1.771423 0.000000 2.100179 5.907715 4.354693 4.713955 2.205511 2.846069 1.101826 4.254628 2.723726 4.037887 2.842675 5.068941 4.171164 5.124637 3.109290 2.544653 2.632691 3.185879 0.000000 2.100184 5.907141 4.355142 4.713815 2.205524 2.845772 1.101822 4.254178 2.723633 4.037742 2.842599 5.068769 4.171048 5.124474 2.544910 3.109335 3.186030 2.631959 1.818407 0.000000 4.995086 8.024763 5.883215 6.951361 2.794798 2.184256 4.209267 1.096790 6.309630 7.185932 7.045536 8.553864 8.415228 9.093363 3.127899 2.585825 2.536401 3.092235 4.470321 4.815722 0.000000 4.993844 8.022586 5.881825 6.949585 2.794004 2.184278 4.208497 1.096793 6.308350 7.184370 7.044526 8.552300 8.414127 9.091998 2.584546 3.127218 3.092271 2.537137 4.815416 4.469464 1.765155 0.000000 5.801046 9.225513 7.090415 8.085551 3.484916 2.177772 4.691860 1.096073 7.051236 8.114774 7.543272 9.432015 8.929180 9.791128 3.783486 3.784170 2.504692 2.504011 4.950927 4.950069 1.767121 1.767103 0.000000 2.750963 5.720343 4.890215 4.689679 4.111289 4.851598 2.586628 6.333036 2.176220 3.441069 1.085798 3.901266 2.148746 3.416027 4.616614 4.616587 4.772069 4.771501 2.362792 2.362832 6.706892 6.706199 6.996249 0.000000 4.494031 2.371564 3.875514 2.664281 6.788480 8.220937 5.830639 9.277018 3.429122 2.161866 3.913260 1.097833 3.423595 2.168568 6.731381 6.732005 8.475715 8.475041 6.064810 6.064619 9.295457 9.293753 10.272982 4.999028 0.000000 4.594844 5.997841 6.055409 5.359418 6.445513 7.312175 4.939188 8.774141 3.409907 3.896518 2.150275 3.403303 1.092768 2.163388 6.822945 6.823087 7.216693 7.215991 4.709661 4.709573 9.095451 9.094518 9.466169 2.473037 4.320739 0.000000 5.242506 4.754464 5.690732 4.628259 7.496536 8.690221 6.169527 10.002042 3.894818 3.416843 3.413980 2.151327 2.165572 1.088464 7.658136 7.658551 8.752755 8.751999 6.145353 6.145174 10.175826 10.174439 10.860703 4.305875 2.502395 2.483693 0.000000 1.1770915 0.3602835 0.2777829 -9.96405 -9.95932 -9.93164 -9.92844 -9.92669 -9.91918 -9.89986 -9.89897 -9.88247 -1.15600 -1.00616 -0.98205 -0.81335 -0.74698 -0.73689 -0.70108 -0.67134 -0.63492 -0.59851 -0.55459 -0.54533 -0.52713 -0.49749 -0.48884 -0.47088 -0.45332 -0.45201 -0.43718 -0.42441 -0.41252 -0.40419 -0.38849 -0.36625 -0.36370 -0.35450 -0.33845 -0.32593 -0.31282 -0.30356 -0.30197 -0.29314 -0.28723 -0.25903 -0.25385 -0.24082 -0.21684 -0.21412 -0.10761 -0.04588 -0.03370 0.03550 0.06990 0.07613 0.09175 0.09413 0.11278 0.12257 0.12301 0.13843 0.13989 0.14660 0.15066 0.15739 0.17512 0.17619 0.17733 0.18272 0.18633 0.20540 0.22727 0.23144 0.24554 0.24657 0.25062 0.25232 0.25609 0.26943 0.27422 0.28293 0.28387 0.29864 0.30758 0.31540 0.31662 0.33480 0.34908 0.35019 0.35726 0.37449 0.38174 0.38613 0.38995 0.39274 0.39688 0.41127 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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 -18.80630 -18.77630 -18.77603 -14.20705 -9.99314 -9.96405 -9.95932 -9.93164 -9.92844 -9.92669 -9.91918 -9.89986 -9.89897 -9.88247 -1.15600 -1.00616 -0.98205 -0.81335 -0.74698 -0.73689 -0.70108 -0.67134 -0.63492 -0.59851 -0.55459 -0.54533 -0.52713 -0.49749 -0.48884 -0.47088 -0.45332 -0.45201 -0.43718 -0.42441 -0.41252 -0.40419 -0.38849 -0.36625 -0.36370 -0.35450 -0.33845 -0.32593 -0.31282 -0.30356 -0.30197 -0.29314 -0.28723 -0.25903 -0.25385 -0.24082 -0.21684 -0.21412 -0.10761 -0.04588 -0.03370 0.03550 0.06990 0.07613 0.09175 0.09413 0.11278 0.12257 0.12301 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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 1.13234 0.85923 0.95196 0.89790 0.97985 1.18486 1.27622 0.13915 0.34482 0.44464 1.13259 0.85896 0.97923 0.90682 1.11603 1.17687 1.06131 0.28406 0.32554 0.36460 1.13261 0.85888 0.98448 0.90639 0.95324 1.35708 1.03781 0.17310 0.40180 0.35326 1.15948 0.83054 0.89981 0.55534 0.97418 1.02295 0.99336 0.04855 0.19044 0.29518 1.17427 0.81418 0.72550 0.62153 0.85285 0.88140 0.93685 0.03618 0.11383 0.21110 1.17427 0.81431 0.72368 0.59953 0.86129 0.88609 0.91784 0.05334 0.13763 0.18075 1.17443 0.81406 0.75096 0.63093 0.77323 0.84802 0.96390 0.04933 0.11275 0.20520 1.17422 0.81435 0.72634 0.67604 0.89153 0.90298 0.92572 0.16698 0.18857 0.23255 1.17439 0.81392 0.78189 0.24971 0.80556 0.95330 0.80381 -0.07824 0.01354 0.17771 1.17426 0.81392 0.75694 0.38727 0.93974 0.79338 0.87889 -0.10940 -0.01198 0.23061 1.17427 0.81414 0.74860 0.51114 0.94313 0.90732 0.81128 0.05679 0.08933 0.27692 1.17439 0.81402 0.75775 0.54522 0.92439 0.95504 0.73842 0.11024 0.10014 0.21331 1.17442 0.81406 0.75835 0.53627 0.92298 0.94841 0.73657 -0.01767 0.12393 0.22480 1.17434 0.81416 0.75194 0.52239 0.94400 0.91088 0.78234 0.12693 -0.04606 0.24154 0.50866 0.27067 0.50866 0.27065 0.51442 0.29147 0.51442 0.29149 0.51700 0.26626 0.51700 0.26629 0.51403 0.26779 0.51402 0.26780 0.51504 0.26518 0.51819 0.21823 0.50566 0.20962 0.51652 0.24866 0.51688 0.24175 1.1234 5.9670 0.7012 6.1122 -72.7008 -89.5332 -83.2593 -4.9837 -0.2253 -0.4107 9.1303 -7.7021 -1.4282 -4.9837 -0.2253 -0.4107 -46.4895 55.9214 -19.9982 0.4612 22.7814 -3.6238 -1.7033 -5.8711 1.5223 0.6615 -3714.3921 -1177.0520 -127.6462 -122.3383 -58.1415 -160.7823 -64.8009 -52.8552 -58.0717 -848.4089 -689.8084 -204.6857 -19.1524 -31.6366 -13.0287 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:8,6,5,14,13,12,11,7,10,9,4,2,3,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s6;s1;s4s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222030 0.000000 2.627461 2.274616 0.000000 2.929124 1.299337 1.287916 0.000000 2.413529 6.346097 4.287189 5.062500 0.000000 3.815029 7.876586 5.833765 6.586201 1.546993 0.000000 1.485805 5.707097 4.015216 4.414917 1.528802 2.547695 0.000000 4.977105 8.743180 6.551073 7.495501 2.564299 1.543876 3.923463 0.000000 1.382877 3.706613 2.910398 2.566745 3.721295 4.998951 2.470216 6.275365 0.000000 2.434759 2.375247 2.399336 1.482763 4.838960 6.243456 3.792265 7.395476 1.434898 0.000000 2.464808 4.820060 4.327539 3.836899 4.369454 5.340292 2.872729 6.783656 1.424632 2.446931 0.000000 3.729953 2.703791 3.641653 2.462289 6.140275 7.469891 4.945457 8.704538 2.475383 1.416062 2.815904 0.000000 3.744006 4.978894 5.109919 4.300206 5.772735 6.730884 4.279375 8.186693 2.466353 2.820018 1.406677 2.431195 0.000000 4.247480 4.107597 4.844511 3.771844 6.541015 7.689193 5.151787 9.061237 2.864958 2.453044 2.451250 1.404476 1.414851 0.000000 2.615764 6.140101 4.016415 4.903806 1.106095 2.189184 2.158404 2.809860 3.937280 4.880425 4.755485 6.223492 6.119562 6.757623 0.000000 2.626091 6.163445 4.043203 4.925630 1.106071 2.189076 2.158231 2.802433 3.944664 4.893706 4.754844 6.233713 6.118884 6.761841 1.775786 0.000000 4.131753 8.251961 6.311185 6.961433 2.185805 1.109390 2.778413 2.179979 5.178646 6.484160 5.333048 7.627906 6.676364 7.721466 3.103370 2.547535 0.000000 4.129101 8.235763 6.293245 6.947502 2.185250 1.109245 2.785377 2.180011 5.179249 6.478726 5.343277 7.625587 6.687103 7.726179 2.540849 3.102887 1.777572 0.000000 2.129013 6.154827 4.629838 4.899139 2.190440 2.828663 1.109469 4.256447 2.763515 4.118717 2.820315 5.123972 4.153668 5.150199 3.093184 2.517343 2.602588 3.172038 0.000000 2.127766 6.146621 4.621838 4.892114 2.191436 2.820576 1.109445 4.256585 2.762958 4.115397 2.824281 5.122272 4.157583 5.151576 2.526424 3.094091 3.147038 2.600935 1.808125 0.000000 5.125465 8.659091 6.440645 7.450650 2.826911 2.197211 4.243281 1.105817 6.452147 7.476370 7.075332 8.815301 8.472217 9.263586 3.170626 2.612622 2.544785 3.106143 4.463113 4.814966 0.000000 5.124584 8.645162 6.424619 7.439114 2.827635 2.197444 4.248802 1.105819 6.453812 7.472978 7.083992 8.814557 8.481621 9.268616 2.621487 3.159944 3.106316 2.544542 4.819611 4.476396 1.785218 0.000000 5.927863 9.804645 7.633549 8.544073 3.529416 2.201402 4.742267 1.104999 7.171923 8.361369 7.537226 9.631263 8.922065 9.889601 3.825363 3.819663 2.524528 2.525255 4.951423 4.948068 1.787265 1.787222 0.000000 2.723088 5.812393 5.027952 4.739372 4.039538 4.731543 2.519155 6.244555 2.183137 3.443543 1.092745 3.908485 2.160895 3.433721 4.563796 4.557881 4.618808 4.636317 2.283233 2.290570 6.624007 6.636977 6.883657 0.000000 4.583373 2.281362 3.885453 2.600065 6.989129 8.384116 5.898920 9.544231 3.446401 2.150225 3.908250 1.092971 3.436753 2.187131 6.990266 7.003407 8.583807 8.578124 6.120107 6.117069 9.600779 9.597035 10.511004 5.000957 0.000000 4.625474 6.045254 6.187533 5.395571 6.430832 7.205008 4.903758 8.714185 3.450689 3.915440 2.164171 3.426941 1.095463 2.181369 6.850422 6.845937 7.050177 7.066186 4.644449 4.650371 9.059567 9.072826 9.352613 2.473551 4.352009 0.000000 5.341198 4.731723 5.789515 4.633175 7.626553 8.745889 6.219087 10.136666 3.958721 3.443167 3.443946 2.170961 2.185589 1.093763 7.842960 7.846501 8.745324 8.750995 6.170038 6.171810 10.344785 10.350661 10.947279 4.336779 2.529719 2.522822 0.000000 1.1419388 0.3355616 0.2610762 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 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= 5490 LenP2D= 18308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.21D-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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -667.931637645043 -668.072880022700 -0.141242377658 -668.280164058259 -0.207284035558 -668.299185743550 -0.019021685292 -668.312583392476 -0.013397648925 -668.319552797410 -0.006969404934 -668.322920766996 -0.003367969586 -668.323071530919 -0.000150763923 -668.323076520737 -0.000004989818 -668.323012355445 0.000064165292 -668.323012370927 -0.000000015483 -668.323012508507 -0.000000137579 -668.323012540034 -0.000000031527 -668.323012585955 -0.000000045922 -668.323012588771 -0.000000002816 -668.323012588829 -0.000000000058 -668.323012588856 -0.000000000026 -668.323012589 17 6.661048116102e+02 -3.309937799371e+03 1.101013575164e+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. 4.41974993e-01 2.34760353e+00 2.75868748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.015945680 0.009002028 0.001418013 -0.076108750 -0.061642206 -0.008957250 0.091250209 -0.033985225 -0.001432194 -0.017453695 0.065410265 0.006933175 0.003824200 0.001762056 0.000298946 0.000954858 0.001795711 0.000207663 -0.001387016 -0.014869701 -0.001751595 0.006614253 0.000189219 0.000229834 -0.006233079 -0.007641465 -0.000980350 -0.015878810 0.019293120 0.001819863 0.007332174 -0.001243268 0.000048803 -0.001703790 -0.020036031 -0.002300015 -0.010183751 0.009922439 0.000817852 -0.007960633 0.010086691 0.000907346 -0.000741909 0.004502701 0.000489801 -0.000808698 0.004517729 0.000490605 -0.000384051 0.000089253 0.000871624 -0.000297279 0.000244855 -0.000859367 0.003262536 0.004249781 0.002748287 0.003403656 0.004673647 -0.001563066 -0.001130110 -0.003571544 0.004773988 -0.000849930 -0.002462200 -0.005505509 0.005759494 0.002820948 0.000462962 0.003835984 0.003012240 0.000433471 0.002750611 0.001181352 0.000196413 -0.000030860 0.002080344 0.000228612 -0.003781295 0.000617263 -0.000027914 0.091250209 0.018005426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.343726695520 -668.343739697271 -0.000013001750 -668.343739359832 0.000000337439 -668.343739769690 -0.000000409857 -668.343739816266 -0.000000046576 -668.343739838108 -0.000000021842 -668.343739841088 -0.000000002980 -668.343739841104 -0.000000000016 -668.343739841124 -0.000000000020 -668.343739841 9 6.651948056958e+02 -3.269766226862e+03 1.081505538055e+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. (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 -18.813282 -18.785108 -18.782019 -14.198768 -10.002502 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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 1.13237 0.85926 0.95093 0.90754 0.96287 1.17914 1.27945 0.15284 0.34703 0.44509 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0.93978 0.90560 0.77433 0.11677 -0.02853 0.24173 0.51052 0.26930 0.51068 0.27007 0.51371 0.29382 0.51374 0.29292 0.51398 0.27409 0.51395 0.27395 0.51039 0.27456 0.51038 0.27432 0.51107 0.27079 0.51602 0.22222 0.50541 0.20325 0.51479 0.25038 0.51400 0.24497 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 -0.216500 -0.228832 -0.183680 0.018872 -0.377831 -0.342460 -0.305855 -0.684965 0.295959 0.206689 -0.319260 -0.330980 -0.232132 -0.225737 0.220182 0.219249 0.192468 0.193337 0.211936 0.212094 0.215049 0.215299 0.218137 0.261756 0.291341 0.234838 0.241028 0.00000 6.52381708e-01 2.56472565e+00 3.14556246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6582 6.5189 0.7995 6.7738 -72.2291 -91.4545 -83.7405 -6.8379 -0.4303 -0.6311 10.2456 -8.9798 -1.2658 -6.8379 -0.4303 -0.6311 -23.7218 70.4819 -18.4373 9.2771 33.3482 -1.8450 2.9662 -2.7046 3.0261 1.3137 -3918.3546 -1248.7010 -130.7899 -208.8039 -70.0628 -244.1450 -73.0584 -62.2185 -64.4994 -911.6392 -727.2449 -215.2911 -23.2867 -37.8304 -35.0530 0 -668.3437398 7.911E-9 2.857E-5 7.6173205,-6.6762367,-0.9410838,-5.0838322,-0.3198805,-0.4692137 C01 [X(C10H13N1O3)] 0.6523817 2.5647256 0.3145562 @ -0.000033384 -0.000000623 0.000027432 -0.000027051 -0.000116125 0.000007917 0.000000102 -0.000070642 0.000015506 0.000024944 0.000093192 0.000002999 0.000035592 0.000013966 0.000000302 -0.000004227 -0.000029947 -0.000004889 0.000006609 0.000020637 -0.000037342 -0.000005052 0.000016446 0.000002501 -0.000014133 -0.000011020 -0.000003567 -0.000024975 0.000089870 0.000023524 -0.000069441 0.000003377 -0.000004657 0.000075221 0.000031490 0.000010486 0.000037454 0.000041066 -0.000008253 -0.000009843 -0.000047349 -0.000010817 -0.000007433 -0.000007673 0.000004580 0.000003248 0.000004902 0.000005339 0.000004731 0.000009804 -0.000009235 0.000002846 -0.000003500 -0.000004687 -0.000028438 -0.000001673 -0.000018205 0.000025448 0.000000161 0.000005888 0.000002014 0.000006444 0.000002033 -0.000000489 -0.000002643 0.000005526 0.000014577 -0.000000075 -0.000002729 0.000015264 -0.000022810 -0.000000213 -0.000016114 0.000000409 0.000006564 -0.000006711 -0.000010151 -0.000013040 -0.000000758 -0.000007534 -0.000002961 182.11189999999993 AuxInfo=1/0/N:8,6,5,14,13,12,11,7,10,9,4,2,3,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s6;s1;s4s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244270 EM64L-G09RevD.01 24-Jan-2018 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:8,6,5,14,13,12,11,7,10,9,4,2,3,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s6;s1;s4s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24683.inp" -scrdir="/scratch/" chk=000244270-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244270 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| 0.000145 0.000050 0.047543 0.014350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.840147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.7221545934 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:8,6,5,14,13,12,11,7,10,9,4,2,3,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s6;s1;s4s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222030 0.000000 2.627461 2.274616 0.000000 2.929125 1.299336 1.287917 0.000000 2.413528 6.346096 4.287189 5.062501 0.000000 3.815028 7.876585 5.833764 6.586201 1.546992 0.000000 1.485805 5.707097 4.015216 4.414917 1.528801 2.547695 0.000000 4.977106 8.743180 6.551073 7.495502 2.564299 1.543876 3.923463 0.000000 1.382877 3.706612 2.910398 2.566745 3.721295 4.998951 2.470217 6.275366 0.000000 2.434759 2.375247 2.399336 1.482764 4.838960 6.243456 3.792265 7.395477 1.434898 0.000000 2.464809 4.820059 4.327539 3.836899 4.369454 5.340292 2.872729 6.783657 1.424632 2.446930 0.000000 3.729953 2.703791 3.641653 2.462289 6.140274 7.469891 4.945457 8.704538 2.475382 1.416062 2.815903 0.000000 3.744006 4.978894 5.109919 4.300207 5.772735 6.730883 4.279375 8.186693 2.466353 2.820018 1.406677 2.431195 0.000000 4.247480 4.107597 4.844511 3.771844 6.541015 7.689193 5.151787 9.061238 2.864958 2.453044 2.451249 1.404476 1.414852 0.000000 2.615763 6.140101 4.016415 4.903806 1.106095 2.189183 2.158403 2.809860 3.937280 4.880425 4.755484 6.223491 6.119561 6.757622 0.000000 2.626091 6.163446 4.043203 4.925631 1.106071 2.189075 2.158231 2.802433 3.944665 4.893707 4.754844 6.233713 6.118884 6.761841 1.775786 0.000000 4.131753 8.251961 6.311186 6.961434 2.185806 1.109390 2.778414 2.179980 5.178646 6.484161 5.333048 7.627906 6.676364 7.721466 3.103370 2.547535 0.000000 4.129100 8.235763 6.293245 6.947503 2.185250 1.109245 2.785377 2.180011 5.179249 6.478726 5.343277 7.625587 6.687102 7.726179 2.540849 3.102886 1.777571 0.000000 2.129014 6.154827 4.629838 4.899140 2.190440 2.828663 1.109470 4.256447 2.763516 4.118717 2.820315 5.123971 4.153668 5.150200 3.093184 2.517343 2.602588 3.172038 0.000000 2.127766 6.146622 4.621838 4.892115 2.191435 2.820575 1.109444 4.256585 2.762959 4.115397 2.824281 5.122272 4.157583 5.151577 2.526423 3.094091 3.147038 2.600935 1.808125 0.000000 5.125465 8.659091 6.440645 7.450651 2.826912 2.197211 4.243281 1.105818 6.452148 7.476370 7.075333 8.815300 8.472217 9.263587 3.170626 2.612622 2.544785 3.106143 4.463113 4.814966 0.000000 5.124583 8.645162 6.424619 7.439115 2.827635 2.197444 4.248801 1.105819 6.453812 7.472978 7.083992 8.814557 8.481621 9.268616 2.621487 3.159943 3.106316 2.544542 4.819611 4.476396 1.785218 0.000000 5.927862 9.804645 7.633549 8.544073 3.529416 2.201402 4.742266 1.104999 7.171923 8.361369 7.537226 9.631263 8.922064 9.889601 3.825362 3.819663 2.524527 2.525254 4.951422 4.948067 1.787265 1.787222 0.000000 2.723088 5.812392 5.027952 4.739372 4.039537 4.731543 2.519156 6.244555 2.183137 3.443542 1.092746 3.908484 2.160895 3.433721 4.563795 4.557881 4.618809 4.636317 2.283233 2.290570 6.624007 6.636977 6.883656 0.000000 4.583373 2.281362 3.885453 2.600065 6.989129 8.384115 5.898919 9.544231 3.446400 2.150225 3.908249 1.092971 3.436753 2.187131 6.990266 7.003408 8.583807 8.578123 6.120108 6.117069 9.600779 9.597035 10.511003 5.000957 0.000000 4.625474 6.045253 6.187533 5.395571 6.430831 7.205007 4.903758 8.714186 3.450689 3.915440 2.164171 3.426941 1.095463 2.181369 6.850422 6.845937 7.050177 7.066187 4.644449 4.650371 9.059568 9.072826 9.352612 2.473551 4.352009 0.000000 5.341199 4.731723 5.789515 4.633175 7.626553 8.745889 6.219087 10.136667 3.958721 3.443167 3.443946 2.170960 2.185590 1.093763 7.842960 7.846501 8.745325 8.750996 6.170038 6.171810 10.344785 10.350661 10.947279 4.336780 2.529718 2.522823 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:8,6,5,14,13,12,11,7,10,9,4,2,3,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1/rA:27OO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s6;s1;s4s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1419389 0.3355615 0.2610762 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= 5490 LenP2D= 18308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.21D-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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -667.937408967491 -668.075699849914 -0.138290882423 -668.276374106415 -0.200674256501 -667.681673466403 0.594700640012 -668.274947631208 -0.593274164804 -668.123740747598 0.151206883610 -668.339123490406 -0.215382742808 -668.340183956326 -0.001060465921 -668.343593969580 -0.003410013254 -668.343617146642 -0.000023177061 -668.343790038612 -0.000172891971 -668.343789399207 0.000000639406 -668.343790178264 -0.000000779058 -668.343790212000 -0.000000033735 -668.343790353245 -0.000000141245 -668.343790361204 -0.000000007959 -668.343790361557 -0.000000000353 -668.343790361589 -0.000000000032 -668.343790361574 0.000000000015 -668.343790362 19 6.651946706259e+02 -3.269766169360e+03 1.081505553779e+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= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 939523656 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= 7.06D-15 1.19D-09 XBig12= 4.38D+02 1.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 9.06D+02 1.01D+01. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 1.76D+00 1.39D-01. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.24D-03 4.56D-03. 52 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 1.35D-07 4.05D-05. 11 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 1.01D-11 5.91D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 1.68D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 389 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.181 -3.471 149.090 -0.053 -0.002 68.014 361.228 -1.476 309.305 -0.308 -0.053 107.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.100S 2018-01-24T19:43:10.000+01:00 -18.81328 -18.78512 -18.78202 -14.19877 -10.00249 -9.97312 -9.96924 -9.93782 -9.93324 -9.93242 -9.92663 -9.90658 -9.90441 -9.88988 -1.09411 -0.99379 -0.93623 -0.81043 -0.74263 -0.73550 -0.70087 -0.67039 -0.63609 -0.59891 -0.55777 -0.54719 -0.52992 -0.50021 -0.46930 -0.45802 -0.45268 -0.44967 -0.43761 -0.42062 -0.41315 -0.40381 -0.38964 -0.36579 -0.36415 -0.35461 -0.34120 -0.33005 -0.31562 -0.30323 -0.30152 -0.29709 -0.29216 -0.25807 -0.25046 -0.24027 -0.22135 -0.21765 -0.12459 -0.05412 -0.04400 0.02333 0.06088 0.07308 0.08252 0.08365 0.10058 0.11389 0.11827 0.12403 0.13637 0.13859 0.14334 0.15474 0.15701 0.17006 0.17194 0.17385 0.17669 0.18876 0.20291 0.22709 0.22793 0.23245 0.24185 0.24339 0.24565 0.25515 0.26694 0.27994 0.28094 0.29355 0.30420 0.31325 0.31566 0.31974 0.34020 0.34631 0.35317 0.35983 0.36819 0.37607 0.38254 0.38333 0.39213 0.40420 0.40681 0.44497 0.44630 0.45629 0.46710 0.48446 0.49209 0.50497 0.54842 0.56499 0.56760 0.58633 0.59583 0.61438 0.62713 0.66990 0.68119 0.68287 0.70016 0.74748 0.78976 0.81886 0.83655 0.83690 0.85504 0.88788 0.90754 0.94310 0.95738 0.96534 0.97208 0.98732 0.99507 1.01253 1.07103 1.07660 1.08952 1.10706 1.10765 1.12605 1.13509 1.16242 1.20611 1.23962 1.27040 1.29172 1.37562 1.41318 1.46550 1.59174 1.74824 1.80836 22.24057 22.47852 22.51586 22.55383 22.56405 22.62965 22.63362 22.64939 22.65878 22.74690 31.35434 41.46754 41.54412 41.57382 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 -0.216519 -0.228824 -0.183724 0.018815 -0.377871 -0.342551 -0.305937 -0.684919 0.296168 0.206808 -0.319298 -0.331157 -0.232205 -0.225685 0.220194 0.219267 0.192489 0.193361 0.211946 0.212134 0.215049 0.215299 0.218134 0.261774 0.291372 0.234873 0.241004 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 -0.216519 -0.228824 -0.183724 0.018815 0.061591 0.043300 0.118143 -0.036437 0.296168 0.206808 -0.057524 -0.039785 0.002668 0.015319 0.00000 -9.42374373e-01 -2.49276745e+00 -1.14501263e-03 1.80180957e+02 -3.47094268e+00 1.49090448e+02 -5.28077868e-02 -1.53862770e-03 6.80144890e+01 -30.7944 -8.3379 -0.0009 -0.0005 0.0004 6.6005 8.8880 42.5194 59.7367 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 -30.7915 42.3913 59.6239 64.8379 108.0605 129.4584 160.7271 183.4979 221.6728 234.2791 254.2384 291.8961 361.8395 404.4753 430.7685 440.8104 523.7699 547.3177 592.6832 646.1913 663.5540 730.4656 743.7424 759.9631 768.5618 808.6774 816.7606 857.1070 904.8582 940.4274 944.4879 966.7586 991.8066 1038.3535 1043.4550 1061.1127 1083.7833 1123.8633 1140.4077 1146.6465 1172.3540 1192.8587 1213.4503 1236.7072 1267.7750 1275.6237 1283.7105 1287.7277 1346.2954 1359.9697 1373.0840 1389.4651 1396.5914 1439.6615 1464.2271 1470.2931 1475.1506 1478.9769 1483.3116 1490.8111 1578.1844 1609.2741 2956.2706 2966.5956 2979.4131 3004.1964 3010.8788 3019.6218 3068.3555 3079.0692 3079.7053 3141.5088 3163.7170 3175.8049 3187.6722 14.8681 4.1486 1.6313 4.2503 3.0402 4.4600 2.0412 4.6506 4.2701 1.1342 5.4056 6.9395 5.6090 5.0883 3.6647 4.3266 3.4828 6.4418 6.2588 7.6956 4.6889 4.4846 1.0791 8.6123 1.3555 7.1840 1.1451 1.4314 1.8034 1.1580 7.4099 1.3491 1.3249 3.2110 3.1518 2.9398 2.1971 2.6220 1.4286 1.6810 1.1990 5.3293 1.3761 3.2321 1.6261 1.3331 1.1746 1.0653 1.4629 7.3747 1.9906 2.6443 1.2408 2.7635 1.4610 1.1217 1.2219 1.0413 1.2188 1.1206 6.9018 6.5080 1.0551 1.0589 1.0361 1.0597 1.1008 1.1071 1.1039 1.0996 1.1021 1.0872 1.0907 1.0944 1.0976 0.0083 0.0044 0.0034 0.0105 0.0209 0.0440 0.0311 0.0923 0.1236 0.0367 0.2059 0.3484 0.4327 0.4905 0.4007 0.4953 0.5629 1.1369 1.2954 1.8933 1.2164 1.4099 0.3517 2.9306 0.4717 2.7680 0.4501 0.6196 0.8700 0.6034 3.8945 0.7429 0.7678 2.0398 2.0219 1.9503 1.5205 1.9513 1.0947 1.3022 0.9709 4.4679 1.1939 2.9125 1.5399 1.2781 1.1405 1.0408 1.5622 8.0362 2.2112 3.0078 1.4259 3.3747 1.8456 1.4287 1.5666 1.3420 1.5800 1.4674 10.1281 9.9303 5.4328 5.4908 5.4192 5.6349 5.8793 5.9475 6.1232 6.1423 6.1587 6.3217 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