Gaussian 09 GINC-KIMIK2028 CBGUSER 000147600 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:10,13,6,3,11,12,7,8,9,4,5,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s2;s4;s4;;s3;s7s9;s8s9;s9;s3;s3;s6;s6;s6;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8810.inp" -scrdir="/scratch/" chk=000147600.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147600 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R28 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 5 3 5 6 10 14 15 5 7 8 16 17 18 11 19 12 20 11 12 13 21 22 23 24 25 26 27 28 1.2381 1.4613 1.407 1.4561 1.5165 1.0955 1.095 1.4543 1.3947 1.395 1.0945 1.094 1.0897 1.3949 1.087 1.3948 1.087 1.395 1.395 1.4915 1.0947 1.0953 1.0945 1.0868 1.0867 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 5 2 2 2 10 10 14 5 5 7 1 1 2 2 2 2 16 16 17 4 4 11 4 4 12 11 11 12 3 3 3 21 21 22 7 7 9 8 8 9 9 9 9 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 6 10 14 15 14 15 15 7 8 8 2 4 4 16 17 18 17 18 18 11 19 19 12 20 20 12 13 13 21 22 23 22 23 23 9 24 24 9 25 25 26 27 28 27 28 28 122.164 115.6668 122.1692 110.1414 108.6772 109.5894 109.1116 111.3136 107.9408 120.0092 119.9901 120.0007 124.0759 116.9769 118.9434 108.3775 108.8473 114.1949 109.0396 108.1808 108.1061 119.9962 120.6137 119.3901 120.0082 120.6054 119.3864 119.9908 119.9973 120.0119 111.3979 111.2096 110.2678 107.6886 108.0256 108.1183 120.0104 119.3054 120.6842 119.9938 119.3206 120.6855 111.1486 111.1422 110.0745 106.985 108.6941 108.6951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 6 6 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 7 7 8 8 5 5 8 8 5 5 7 7 4 4 19 19 4 4 20 20 12 12 13 13 11 11 13 13 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 14 15 10 14 15 1 4 1 4 16 17 18 16 17 18 21 22 23 21 22 23 21 22 23 1 2 1 2 11 19 11 19 12 20 12 20 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 26 27 28 26 27 28 -89.9951 29.4838 147.222 89.9988 -150.5224 -32.7841 -0.0092 179.2575 179.9973 -0.7359 61.7239 -56.7418 -177.6311 -118.2823 123.2521 2.3628 -61.546 58.594 178.5209 179.2396 -60.6204 59.3065 60.2186 -179.6413 -59.7144 -90.6838 89.9977 89.2984 -90.0201 179.9942 -0.0171 0.012 -179.9993 -179.9822 0.02 0.0 -179.9978 -0.0225 -179.9132 179.9886 0.0979 -0.0014 179.9055 179.9964 -0.0966 0.0211 179.9103 179.973 -0.1378 -0.0091 -179.9147 -179.961 0.1333 -149.6338 -30.5938 89.8848 30.3182 149.3582 -90.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5480 LenP2D= 18686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.78D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00364 0.00493 0.00619 0.00895 0.01205 0.01645 0.01874 0.02097 0.02133 0.02144 0.02156 0.02164 0.02196 0.02549 0.02738 0.04405 0.05170 0.05358 0.05616 0.05816 0.06982 0.07294 0.07325 0.07549 0.09458 0.12895 0.15509 0.15771 0.15862 0.15925 0.15990 0.15998 0.16000 0.16016 0.16055 0.16072 0.16109 0.16273 0.16374 0.21895 0.22002 0.22331 0.23025 0.24099 0.24657 0.24993 0.25370 0.27160 0.31035 0.32118 0.33239 0.34073 0.34143 0.34192 0.34211 0.34248 0.34258 0.34298 0.34340 0.34424 0.34501 0.35015 0.35149 0.35168 0.35212 0.35465 0.35632 0.37400 0.42161 0.42414 0.43516 0.44818 0.46400 0.46618 0.47128 0.50338 0.80423 RFO step: Lambda=-9.92492604D-08. 1 2 3 0.00207209 0.00000269 0.00000000 0.00000192 0.00000046 0.00000046 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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.41427 2.80568 2.63537 2.78358 2.91840 2.08395 2.09188 2.85050 2.68080 2.67978 2.09375 2.09170 2.07788 2.66690 2.07099 2.66305 2.06922 2.68101 2.68378 2.86935 2.08973 2.08349 2.08906 2.07280 2.07268 2.08663 2.08666 2.09304 2.04895 2.02739 2.18940 1.97283 1.87563 1.87817 1.90726 1.93249 1.89515 2.14959 2.05927 2.06946 2.10802 2.09545 2.07942 1.94963 1.91289 1.93189 1.88484 1.89682 1.88608 2.10407 2.09362 2.08511 2.10531 2.06902 2.10877 2.05915 2.11227 2.11135 1.95145 1.91588 1.92311 1.89898 1.88169 1.89139 2.11401 2.08546 2.08369 2.11389 2.08645 2.08279 1.94658 1.94801 1.93577 1.88715 1.87090 1.87189 -1.50486 0.60097 2.63898 1.44820 -2.72914 -0.69113 0.08711 -3.02840 -2.84651 0.32116 1.34256 -0.74570 -2.82437 -2.00472 2.19021 0.11153 -1.01923 1.08998 -3.11153 -3.10697 -0.99777 1.08391 1.08953 -3.08445 -1.00277 -2.36064 0.75506 0.67347 -2.49401 3.05173 -0.05976 0.01820 -3.09329 -3.07327 0.05401 -0.03410 3.09317 0.00511 -3.12936 3.11675 -0.01772 0.02711 -3.12553 -3.09984 0.03071 -0.01259 3.12189 -3.12371 0.01077 -0.00342 -3.13399 3.10772 -0.02286 -2.63505 -0.52203 1.56416 0.53793 2.65095 -1.54605 -0.00003 -0.00008 -0.00004 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00004 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00016 -0.00009 -0.00015 0.00005 0.00006 0.00008 0.00022 0.00009 -0.00004 0.00011 0.00005 0.00009 -0.00003 -0.00001 0.00007 0.00002 0.00012 -0.00004 0.00006 0.00010 0.00010 0.00001 0.00001 0.00005 0.00006 0.00004 0.00006 -0.00022 0.00017 0.00036 0.00010 -0.00037 0.00023 -0.00023 0.00016 0.00010 0.00016 -0.00016 0.00002 0.00003 -0.00030 0.00028 0.00016 0.00005 -0.00009 -0.00011 0.00008 -0.00009 -0.00007 0.00006 0.00001 0.00007 0.00003 -0.00010 0.00003 0.00004 -0.00007 0.00009 0.00002 0.00011 -0.00029 -0.00005 0.00012 0.00004 -0.00004 0.00000 -0.00008 0.00003 0.00005 -0.00006 0.00000 0.00010 -0.00002 -0.00003 0.00002 -0.00248 -0.00295 -0.00291 -0.00079 -0.00127 -0.00122 0.00105 0.00063 -0.00078 -0.00120 0.00029 0.00030 0.00044 0.00206 0.00206 0.00220 0.00083 0.00053 0.00076 0.00139 0.00109 0.00132 0.00132 0.00102 0.00125 -0.00104 -0.00062 -0.00081 -0.00039 0.00002 0.00014 -0.00020 -0.00008 -0.00002 0.00003 0.00021 0.00025 0.00010 0.00006 -0.00002 -0.00007 -0.00012 -0.00010 -0.00017 -0.00014 -0.00001 0.00004 -0.00013 -0.00008 0.00002 -0.00001 0.00014 0.00011 0.00112 0.00104 0.00113 0.00099 0.00091 0.00100 -0.00001 -0.00015 0.00002 -0.00012 -0.00003 -0.00003 0.00000 -0.00010 -0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 -0.00001 -0.00008 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00005 0.00004 0.00011 -0.00013 0.00002 0.00007 0.00009 -0.00008 -0.00003 -0.00008 0.00029 -0.00022 -0.00006 -0.00013 0.00018 -0.00006 0.00000 -0.00005 0.00007 -0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00008 0.00003 -0.00013 0.00009 0.00001 -0.00003 0.00003 0.00015 0.00006 -0.00010 -0.00002 -0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00005 -0.00003 -0.00003 0.00004 0.00002 0.00005 -0.00080 -0.00084 -0.00085 -0.00071 -0.00075 -0.00076 0.00008 0.00019 -0.00005 0.00006 0.00074 0.00078 0.00082 0.00086 0.00090 0.00093 -0.00054 -0.00043 -0.00054 -0.00059 -0.00047 -0.00059 -0.00043 -0.00031 -0.00043 -0.00053 -0.00065 -0.00051 -0.00062 -0.00004 0.00032 -0.00006 0.00031 0.00019 -0.00025 0.00024 -0.00020 -0.00005 0.00006 -0.00041 -0.00031 -0.00032 -0.00037 0.00014 0.00008 -0.00002 -0.00013 0.00003 -0.00008 0.00021 0.00026 0.00015 0.00021 0.00166 0.00167 0.00169 0.00172 0.00172 0.00175 -0.00006 -0.00031 -0.00007 -0.00026 0.00002 0.00003 0.00008 0.00012 0.00006 0.00002 0.00009 0.00003 0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00003 0.00007 0.00011 -0.00002 0.00001 0.00001 0.00006 0.00002 0.00001 -0.00018 0.00028 0.00023 0.00012 -0.00030 0.00033 -0.00031 0.00013 0.00002 0.00045 -0.00039 -0.00004 -0.00010 -0.00012 0.00022 0.00016 0.00000 -0.00003 -0.00012 0.00010 -0.00013 -0.00004 0.00010 -0.00007 0.00010 -0.00010 -0.00001 0.00003 0.00001 -0.00004 0.00024 0.00008 0.00001 -0.00031 -0.00008 0.00005 0.00004 -0.00003 -0.00001 -0.00009 -0.00003 0.00011 -0.00011 -0.00003 0.00006 0.00002 -0.00001 0.00007 -0.00328 -0.00379 -0.00376 -0.00151 -0.00202 -0.00198 0.00112 0.00082 -0.00083 -0.00114 0.00103 0.00108 0.00125 0.00292 0.00296 0.00314 0.00029 0.00010 0.00022 0.00080 0.00062 0.00074 0.00089 0.00070 0.00082 -0.00157 -0.00127 -0.00132 -0.00102 -0.00002 0.00046 -0.00026 0.00023 0.00017 -0.00022 0.00045 0.00005 0.00005 0.00011 -0.00043 -0.00037 -0.00044 -0.00047 -0.00003 -0.00006 -0.00003 -0.00009 -0.00010 -0.00016 0.00022 0.00025 0.00029 0.00033 0.00278 0.00271 0.00282 0.00271 0.00263 0.00275 2.41421 2.80537 2.63530 2.78332 2.91842 2.08398 2.09196 2.85062 2.68087 2.67980 2.09385 2.09173 2.07794 2.66686 2.07098 2.66306 2.06924 2.68105 2.68374 2.86939 2.08980 2.08359 2.08904 2.07281 2.07269 2.08669 2.08668 2.09305 2.04876 2.02767 2.18963 1.97295 1.87533 1.87850 1.90695 1.93263 1.89517 2.15004 2.05888 2.06942 2.10793 2.09533 2.07964 1.94979 1.91289 1.93186 1.88472 1.89692 1.88595 2.10403 2.09372 2.08504 2.10541 2.06892 2.10876 2.05919 2.11228 2.11131 1.95169 1.91596 1.92313 1.89867 1.88162 1.89144 2.11405 2.08543 2.08368 2.11380 2.08642 2.08290 1.94647 1.94798 1.93584 1.88717 1.87089 1.87197 -1.50814 0.59718 2.63523 1.44670 -2.73117 -0.69312 0.08824 -3.02758 -2.84734 0.32003 1.34359 -0.74462 -2.82312 -2.00180 2.19317 0.11467 -1.01894 1.09008 -3.11131 -3.10617 -0.99715 1.08465 1.09042 -3.08375 -1.00195 -2.36222 0.75379 0.67215 -2.49502 3.05170 -0.05930 0.01795 -3.09306 -3.07309 0.05378 -0.03366 3.09322 0.00516 -3.12925 3.11631 -0.01810 0.02667 -3.12600 -3.09987 0.03065 -0.01262 3.12180 -3.12381 0.01061 -0.00319 -3.13374 3.10802 -0.02253 -2.63227 -0.51932 1.56698 0.54063 2.65358 -1.54331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.008223 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.455179e-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 R28 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 5 3 5 6 10 14 15 5 7 8 16 17 18 11 19 12 20 11 12 13 21 22 23 24 25 26 27 28 1.2776 1.4847 1.3946 1.473 1.5443 1.1028 1.107 1.5084 1.4186 1.4181 1.108 1.1069 1.0996 1.4113 1.0959 1.4092 1.095 1.4187 1.4202 1.5184 1.1058 1.1025 1.1055 1.0969 1.0968 1.1042 1.1042 1.1076 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 5 2 2 2 10 10 14 5 5 7 1 1 2 2 2 2 16 16 17 4 4 11 4 4 12 11 11 12 3 3 3 21 21 22 7 7 9 8 8 9 9 9 9 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 6 10 14 15 14 15 15 7 8 8 2 4 4 16 17 18 17 18 18 11 19 19 12 20 20 12 13 13 21 22 23 22 23 23 9 24 24 9 25 25 26 27 28 27 28 28 117.3961 116.1611 125.4436 113.0349 107.4657 107.6114 109.2778 110.7238 108.5839 123.1627 117.9873 118.5714 120.7809 120.0603 119.1419 111.7055 109.6007 110.6889 107.9932 108.6797 108.0642 120.5541 119.9557 119.4679 120.6255 118.5458 120.8235 117.9809 121.0241 120.9715 111.8099 109.7718 110.1863 108.8034 107.813 108.3687 121.1239 119.4883 119.3865 121.1171 119.5449 119.3351 111.5309 111.6129 110.9116 108.1258 107.1947 107.2517 -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 = 0.0001|-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 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 5 5 5 6 6 6 3 3 6 6 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 7 7 8 8 5 5 8 8 5 5 7 7 4 4 19 19 4 4 20 20 12 12 13 13 11 11 13 13 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 10 14 15 10 14 15 1 4 1 4 16 17 18 16 17 18 21 22 23 21 22 23 21 22 23 1 2 1 2 11 19 11 19 12 20 12 20 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 26 27 28 26 27 -86.2224 34.4331 151.2027 82.976 -156.3685 -39.599 4.9912 -173.5145 -163.0931 18.4012 76.9231 -42.7253 -161.8246 -114.8619 125.4897 6.3905 -58.3974 62.451 -178.2775 -178.0162 -57.1678 62.1037 62.4255 -176.7261 -57.4546 -135.2549 43.2618 38.5872 -142.8961 174.8512 -3.4243 1.043 -177.2324 -176.0853 3.0943 -1.9539 177.2257 0.2927 -179.2992 178.5765 -1.0154 1.553 -179.0794 -177.6078 1.7597 -0.7211 178.8712 -178.9753 0.617 -0.1957 -179.5646 178.0593 -1.3095 -150.9772 -29.91 89.6195 30.8209 151.8882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:10,13,6,3,11,12,7,8,9,4,5,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s2;s4;s4;;s3;s7s9;s8s9;s9;s3;s3;s6;s6;s6;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337646 0.000000 2.886385 1.461335 0.000000 2.298165 2.464782 3.826649 0.000000 1.238109 1.406988 2.510817 1.454315 0.000000 3.656514 1.456113 2.469632 2.886386 2.506284 0.000000 3.173503 3.316499 4.652026 1.394726 2.467636 3.497947 0.000000 3.163258 3.316594 4.643682 1.394966 2.467606 3.509181 2.415953 0.000000 4.930693 5.076824 6.517881 2.789857 4.244172 4.909950 2.416201 2.415989 0.000000 3.523979 2.441627 1.516520 4.551998 3.303362 3.253266 5.645910 4.989170 7.167790 0.000000 4.425578 4.565860 5.963164 2.415814 3.746636 4.485723 1.394870 2.789578 1.394973 6.870426 0.000000 4.418257 4.566075 5.956762 2.416136 3.746720 4.494717 2.789933 1.394832 1.395000 6.341858 2.416076 0.000000 6.393192 6.533669 7.984319 4.281341 5.735656 6.238833 3.782038 3.782015 1.491484 8.611083 2.500177 2.500384 0.000000 2.555892 2.088275 1.095483 4.052807 2.627381 3.337428 4.773003 5.012189 6.821562 2.141910 6.150963 6.338434 8.307493 0.000000 3.849482 2.099398 1.094985 4.524836 3.345481 2.560785 5.154681 5.403855 7.079860 2.169324 6.433786 6.635234 8.506298 1.771460 0.000000 4.261093 2.079246 2.728129 3.608598 3.189638 1.094547 3.885745 4.427127 5.507450 3.771617 4.873561 5.315501 6.779804 3.505497 2.398779 0.000000 4.289439 2.084769 2.697546 3.655105 3.223223 1.093981 4.449396 3.961423 5.558990 2.986888 5.344719 4.946097 6.830932 3.737459 2.731302 1.782153 0.000000 3.896824 2.146736 3.430593 2.442300 2.659531 1.089744 2.902646 2.891865 3.960163 4.156149 3.644509 3.636214 5.221078 4.190962 3.622242 1.769155 1.767860 0.000000 3.266868 3.383333 4.534701 2.161247 2.695172 3.660972 1.087013 3.405154 3.397111 5.741741 2.148363 3.876901 4.647234 4.507996 4.907644 3.773526 4.718726 3.287245 0.000000 3.248875 3.383247 4.519148 2.161399 2.694891 3.679902 3.405089 1.087043 3.396966 4.528156 3.876577 2.148313 4.647369 4.949245 5.364324 4.718778 3.865550 3.270107 4.310192 0.000000 4.231298 2.727773 2.170165 4.771654 3.748200 3.051077 5.889683 5.013152 7.164991 1.094710 6.997886 6.278134 8.543604 3.064953 2.529983 3.631826 2.434092 3.912880 6.098132 4.487204 0.000000 3.086409 2.702170 2.168230 4.302386 3.103613 3.708556 5.528629 4.570404 6.883333 1.095250 6.708150 5.943271 8.318684 2.497275 3.083160 4.420147 3.517676 4.422545 5.749277 3.973309 1.768211 0.000000 4.288150 3.392214 2.155830 5.569885 4.246607 4.192734 6.613679 6.056780 8.233060 1.094463 7.881537 7.420464 9.686050 2.474383 2.509814 4.539751 3.893251 5.162303 6.610097 5.576878 1.771366 1.772843 0.000000 5.239243 5.368387 6.716787 3.395975 4.613203 5.226776 2.147277 3.876320 2.162034 7.746317 1.086800 3.405556 2.718803 6.846303 7.087659 5.432178 6.143526 4.402234 2.460276 4.963341 7.898506 7.649503 8.724302 0.000000 5.228126 5.368604 6.706540 3.396277 4.613225 5.240422 3.876567 2.147316 2.161981 6.895089 3.405458 1.086691 2.719113 7.144830 7.411564 6.127182 5.515571 4.389848 4.963557 2.460389 6.733043 6.422308 7.970075 4.311314 0.000000 6.940015 6.905669 8.353941 4.786738 6.215277 6.486855 4.523890 4.025606 2.145464 8.833386 3.363070 2.655457 1.095308 8.784718 8.872953 7.099390 6.923394 5.440382 5.463512 4.717148 8.644541 8.529861 9.924692 3.701807 2.470564 0.000000 6.943835 6.904541 8.356321 4.786394 6.214985 6.480424 4.026071 4.522953 2.145397 9.116011 2.656189 3.362278 1.095325 8.686561 8.762820 6.862246 7.133944 5.442311 4.717814 5.462407 9.037040 8.933198 10.179573 2.472166 3.700604 1.760785 0.000000 6.673734 7.158449 8.577294 4.769457 6.197516 7.040551 4.265023 4.266503 2.131421 9.189002 3.014684 3.016897 1.094459 8.793063 9.177893 7.609963 7.665626 6.075171 5.087210 5.089607 9.209287 8.799238 10.247011 3.133840 3.137645 1.779323 1.779347 0.000000 2.0536292 0.3922733 0.3885251 -9.90925 -9.90557 -9.90215 -9.90199 -9.89896 -9.89889 -9.88636 -9.88227 -0.95216 -0.85586 -0.79093 -0.71963 -0.69197 -0.68143 -0.64467 -0.62892 -0.58118 -0.55529 -0.53722 -0.49697 -0.47619 -0.43565 -0.42671 -0.41410 -0.40506 -0.39752 -0.38362 -0.37982 -0.37823 -0.36455 -0.35020 -0.34263 -0.34051 -0.32788 -0.31921 -0.31644 -0.30569 -0.30280 -0.29584 -0.23008 -0.22545 -0.19657 -0.18574 -0.03708 -0.03145 -0.00899 0.08046 0.08874 0.09234 0.09909 0.10304 0.10805 0.11586 0.12879 0.13617 0.14238 0.14698 0.15950 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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 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 -18.72155 -14.02381 -9.98466 -9.92697 -9.92379 -9.90925 -9.90557 -9.90215 -9.90199 -9.89896 -9.89889 -9.88636 -9.88227 -0.95216 -0.85586 -0.79093 -0.71963 -0.69197 -0.68143 -0.64467 -0.62892 -0.58118 -0.55529 -0.53722 -0.49697 -0.47619 -0.43565 -0.42671 -0.41410 -0.40506 -0.39752 -0.38362 -0.37982 -0.37823 -0.36455 -0.35020 -0.34263 -0.34051 -0.32788 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4.919331 5.763795 7.248316 2.195518 6.314173 6.987447 8.722818 1.794324 0.000000 4.383301 2.145814 2.941601 3.611066 3.252391 1.107966 3.338176 4.928634 5.625593 3.973497 4.507576 5.775995 6.946470 3.724589 2.650584 0.000000 4.262395 2.118689 2.658229 3.903776 3.285167 1.106880 4.177471 4.940764 6.143818 2.951057 5.342645 5.947267 7.514718 3.713026 2.661041 1.791771 0.000000 3.910435 2.126792 3.430661 2.581454 2.675072 1.099568 2.592238 3.614737 4.414147 4.082249 3.610814 4.391030 5.748695 4.213401 3.679989 1.793605 1.785785 0.000000 3.911918 2.886968 4.175550 2.183151 2.809264 2.776159 1.095923 3.435964 3.450310 5.411329 2.171266 3.910508 4.727258 4.423474 4.363690 2.629961 3.872241 2.505191 0.000000 2.670464 3.920214 4.937629 2.166555 2.675624 4.635855 3.425579 1.094986 3.458315 5.211800 3.908955 2.183174 4.738750 4.956071 5.900787 5.489339 5.213697 4.177400 4.334277 0.000000 4.028268 2.807631 2.208367 4.918229 3.729921 3.063809 5.715558 5.694988 7.568856 1.105839 6.997396 6.972574 9.033304 3.106906 2.578748 3.802636 2.387894 3.793619 5.569508 5.507959 0.000000 2.820015 2.805941 2.180034 4.437400 3.086772 3.762352 5.544201 4.974858 7.190511 1.102533 6.817843 6.359859 8.681377 2.488704 3.102410 4.608025 3.549611 4.340838 5.607919 4.533015 1.795668 0.000000 4.092326 3.472949 2.187547 5.679967 4.237666 4.225442 6.539426 6.481869 8.513431 1.105483 7.909284 7.857513 10.024666 2.528463 2.522633 4.757479 3.827433 5.105637 6.315965 6.183670 1.786873 1.790491 0.000000 5.712717 5.175929 6.571761 3.446469 4.742487 4.883635 2.172275 3.911204 2.177879 7.665927 1.096879 3.430006 2.761265 6.790647 6.831804 4.801355 5.872105 4.166263 2.490377 5.005437 7.726801 7.694690 8.648087 0.000000 4.968158 5.825132 7.093923 3.445306 4.678972 6.133885 3.911730 2.171004 2.178585 7.535108 3.429417 1.096813 2.760782 7.169506 7.915133 6.803733 6.826911 5.333967 5.007281 2.511342 7.684274 6.959706 8.563286 4.339938 0.000000 6.982930 7.283143 8.711494 4.902892 6.381041 7.188918 4.613221 4.116534 2.180692 9.349053 3.430060 2.726887 1.104196 8.900524 9.327303 7.598492 7.948242 6.221603 5.560315 4.833147 9.357193 8.969260 10.421201 3.757020 2.524297 0.000000 7.214327 7.081050 8.543481 4.905037 6.402037 6.787193 4.115390 4.617437 2.181727 9.395985 2.724763 3.434536 1.104212 8.778430 8.970130 6.944055 7.632768 5.848068 4.812362 5.576634 9.375930 9.216228 10.452935 2.522205 3.760096 1.788063 0.000000 6.872993 7.289299 8.666609 4.879395 6.337046 7.353338 4.352611 4.341194 2.175505 9.541129 3.086678 3.079729 1.107591 8.688904 9.222436 7.588751 8.276208 6.528399 5.174004 5.171018 9.709412 9.222887 10.556162 3.192696 3.183039 1.780193 1.780859 0.000000 2.1311165 0.3840941 0.3485116 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5450 LenP2D= 18457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.092618364890 -557.052408846997 0.040209517893 -557.262582321460 -0.210173474463 -557.210002824246 0.052579497214 -557.360610818403 -0.150607994157 -557.395921932592 -0.035311114189 -557.396663270129 -0.000741337537 -557.396920749121 -0.000257478992 -557.396950532977 -0.000029783856 -557.396952838547 -0.000002305570 -557.397069488100 -0.000116649553 -557.397069628686 -0.000000140586 -557.397069626283 0.000000002403 -557.397069681697 -0.000000055414 -557.397069700232 -0.000000018535 -557.397069700333 -0.000000000101 -557.397069700342 -0.000000000009 -557.397069700342 0.000000000000 -557.397069700 18 5.553783815342e+02 -2.848242236984e+03 9.600850826443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63758433e-01 1.55809930e+00 5.12916697e-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 28 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029477519 -0.044782688 -0.013121614 0.025104083 -0.011337561 0.001593348 0.003479095 -0.011408496 -0.004485965 0.008925200 0.016387788 0.005344244 -0.021081426 0.028920471 0.011140735 -0.004924617 0.003546967 0.002122158 0.002080077 -0.004539253 0.010509599 -0.000119876 0.002872432 -0.011208638 0.014264520 0.005373162 0.000632452 -0.007957361 0.003176209 -0.007205446 -0.002935602 -0.005021815 0.007721464 -0.004302548 0.000709804 -0.008408278 0.007163026 0.005109833 0.001145814 0.000606727 -0.006371278 0.001702683 -0.001236593 0.004127700 0.005739008 -0.001299376 0.005787573 0.008542895 -0.002846304 0.009499181 -0.002502968 0.005726828 -0.003539152 -0.002324008 -0.004358942 -0.002071313 0.004252708 -0.005041174 0.000744675 -0.003940937 0.000128443 0.007250922 -0.001454752 0.002219401 -0.004297822 -0.002461561 -0.007603162 -0.000401821 -0.001383723 0.005000821 -0.000323307 0.004385787 0.004250056 0.002730597 -0.004376518 0.003076707 0.002877327 -0.005070139 0.003941913 -0.000684038 0.005223608 0.007217600 -0.004336100 -0.002111957 0.044782688 0.009461373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.413272418601 -557.413284195307 -0.000011776706 -557.413284112002 0.000000083304 -557.413284246881 -0.000000134879 -557.413284274937 -0.000000028056 -557.413284280085 -0.000000005148 -557.413284280343 -0.000000000258 -557.413284280360 -0.000000000017 -557.413284280357 0.000000000003 -557.413284280 9 5.545316994396e+02 -2.822132868876e+03 9.475960673437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -18.719138 -14.027146 -9.989090 -9.931396 -9.927099 -9.920835 -9.915568 -9.911310 -9.906909 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0.87232 1.28597 1.04948 1.03927 0.42764 0.32351 0.32543 1.15922 0.83109 0.82126 0.69204 0.95969 1.01733 1.09187 0.10258 0.17506 0.28573 1.17433 0.81429 0.73559 0.61870 0.75980 0.94785 0.92106 0.05037 0.18020 0.13077 1.17435 0.81393 0.75322 0.44857 0.89331 0.79056 0.92190 -0.06210 0.23254 -0.22164 1.17452 0.81398 0.78675 0.27195 0.89992 0.79665 0.79441 0.08678 0.11622 0.11869 1.17425 0.81440 0.73291 0.71312 0.96511 0.81877 0.90596 0.22068 0.12430 0.17821 1.17439 0.81400 0.75241 0.54540 0.92581 0.75704 0.92810 0.05197 0.24596 0.12840 1.17441 0.81398 0.75486 0.56133 0.92194 0.74074 0.94127 0.07133 0.21817 0.17182 1.17445 0.81406 0.76035 0.38848 0.90003 0.74533 0.91791 -0.11827 0.19866 -0.22809 1.17425 0.81439 0.72638 0.67618 0.90549 0.90315 0.89876 0.19362 0.18855 0.18546 1.17439 0.81405 0.75038 0.55031 0.91686 0.76926 0.92737 0.09286 0.25543 0.15318 1.17439 0.81405 0.75121 0.55323 0.92087 0.76687 0.92501 0.10618 0.25255 0.11902 1.17419 0.81433 0.72362 0.73020 0.87222 0.92464 0.93481 0.14747 0.23381 0.25082 0.50956 0.23537 0.51602 0.28214 0.51175 0.26361 0.51219 0.25562 0.51065 0.22572 0.51693 0.24057 0.51230 0.22502 0.51129 0.28863 0.50801 0.23194 0.50910 0.27477 0.51623 0.25236 0.51585 0.25249 0.50978 0.26377 0.51008 0.26508 0.50620 0.25452 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 28 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.285350 -0.135873 -0.332955 0.255363 0.140123 -0.647714 -0.323488 -0.369851 0.447107 -0.666232 -0.404087 -0.383384 -0.806109 0.255065 0.201835 0.224649 0.232194 0.263626 0.242501 0.262679 0.200083 0.260058 0.216135 0.231408 0.231655 0.226447 0.224842 0.239275 0.00000 3.46162088e-01 1.16210632e+00 1.01738775e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8799 2.9538 2.5859 4.0232 -64.6698 -83.1535 -75.2630 -4.2570 -5.5750 -1.9676 9.6923 -8.7914 -0.9009 -4.2570 -5.5750 -1.9676 19.7625 -24.2152 21.9320 -0.6584 -2.3000 14.2788 15.1012 -3.9072 14.2537 3.5036 -3312.0533 -305.9708 -494.2290 36.7090 -17.2264 10.2675 -69.9075 -6.9484 -66.0712 -659.4050 -665.7230 -153.6378 -24.7771 -7.4379 4.6041 0 -557.4132843 3.633E-9 2.153E-5 7.2059696,-6.5361879,-0.6697817,-3.1649834,-4.1448858,-1.4628842 C01 [X(C11H15N1O1)] 0.3461621 1.1621063 1.0173877 @ -0.000004693 0.000035797 0.000015197 -0.000037724 0.000032581 0.000005199 0.000083918 0.000028492 0.000004089 -0.000013602 -0.000032218 0.000056037 -0.000030715 -0.000024921 -0.000021403 -0.000002086 -0.000073472 -0.000039245 0.000029520 0.000038323 0.000005248 0.000019078 0.000029958 -0.000008875 -0.000015566 0.000000785 -0.000011484 -0.000011335 -0.000022447 0.000031417 -0.000022056 0.000004785 -0.000004560 0.000022266 -0.000012857 -0.000002296 0.000005465 -0.000005406 0.000014452 0.000008233 -0.000002423 -0.000033385 -0.000009752 -0.000024849 0.000016257 -0.000009122 -0.000015645 0.000019041 -0.000006300 0.000014300 0.000009035 0.000003660 0.000003046 -0.000006830 0.000002777 -0.000021565 0.000000069 -0.000007469 0.000009282 -0.000002168 -0.000008331 0.000011323 -0.000012866 0.000009102 0.000014103 -0.000025590 0.000004616 0.000000908 -0.000002407 -0.000002270 -0.000005030 0.000003989 -0.000002813 -0.000000360 -0.000004716 -0.000002389 0.000023317 -0.000003973 -0.000004249 -0.000007993 0.000017238 0.000001836 0.000002187 -0.000017473 162.12379999999996 AuxInfo=1/0/N:10,13,6,3,11,12,7,8,9,4,5,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s2;s4;s4;;s3;s7s9;s8s9;s9;s3;s3;s6;s6;s6;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000147600 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:10,13,6,3,11,12,7,8,9,4,5,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s2;s4;s4;;s3;s7s9;s8s9;s9;s3;s3;s6;s6;s6;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25000.inp" -scrdir="/scratch/" chk=000147600-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 000147600 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000171 0.000039 0.176195 0.032656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.5918124650 160 372 160 48 48 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 28 28 28 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 0 162.12379999999996 AuxInfo=1/0/N:10,13,6,3,11,12,7,8,9,4,5,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s2;s4;s4;;s3;s7s9;s8s9;s9;s3;s3;s6;s6;s6;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323921 0.000000 2.742445 1.484701 0.000000 2.416230 2.503792 3.851438 0.000000 1.277577 1.394576 2.460619 1.508419 0.000000 3.686502 1.473008 2.510488 3.012601 2.548937 0.000000 3.612515 3.093511 4.500552 1.418621 2.574668 3.137792 0.000000 2.922980 3.691117 4.929207 1.418076 2.508761 4.205540 2.438779 0.000000 5.079253 5.248048 6.670627 2.865763 4.370554 5.263946 2.464606 2.464033 0.000000 3.310678 2.526605 1.544348 4.667176 3.282942 3.287447 5.555318 5.460967 7.468253 0.000000 4.780256 4.476411 5.903720 2.457565 3.859638 4.361975 1.411261 2.814488 1.418728 6.898542 0.000000 4.286619 4.903531 6.233072 2.456199 3.815130 5.173759 2.814939 1.409226 1.420197 6.817723 2.433189 0.000000 6.555864 6.745625 8.178668 4.384007 5.887773 6.658570 3.858179 3.856700 1.518396 8.972358 2.557119 2.557719 0.000000 2.405404 2.098399 1.102779 4.004793 2.555355 3.388171 4.711980 5.015204 6.825596 2.173860 6.101664 6.338615 8.330327 0.000000 3.756667 2.103392 1.106975 4.551791 3.315728 2.609180 4.919330 5.763794 7.248316 2.195519 6.314172 6.987446 8.722818 1.794325 0.000000 4.383301 2.145814 2.941601 3.611066 3.252391 1.107966 3.338176 4.928634 5.625593 3.973497 4.507576 5.775995 6.946470 3.724589 2.650584 0.000000 4.262395 2.118688 2.658229 3.903776 3.285167 1.106880 4.177470 4.940763 6.143818 2.951057 5.342644 5.947267 7.514719 3.713026 2.661040 1.791771 0.000000 3.910436 2.126792 3.430660 2.581454 2.675072 1.099567 2.592239 3.614737 4.414147 4.082249 3.610814 4.391031 5.748696 4.213402 3.679988 1.793604 1.785785 0.000000 3.911917 2.886969 4.175550 2.183151 2.809263 2.776159 1.095922 3.435964 3.450309 5.411329 2.171265 3.910508 4.727258 4.423474 4.363690 2.629962 3.872241 2.505191 0.000000 2.670464 3.920214 4.937628 2.166555 2.675623 4.635856 3.425579 1.094986 3.458316 5.211800 3.908955 2.183174 4.738751 4.956071 5.900787 5.489339 5.213697 4.177400 4.334276 0.000000 4.028269 2.807631 2.208367 4.918230 3.729921 3.063809 5.715558 5.694988 7.568856 1.105839 6.997396 6.972574 9.033304 3.106906 2.578749 3.802636 2.387893 3.793619 5.569508 5.507959 0.000000 2.820015 2.805941 2.180034 4.437400 3.086773 3.762353 5.544201 4.974858 7.190512 1.102534 6.817843 6.359860 8.681377 2.488704 3.102411 4.608026 3.549611 4.340839 5.607919 4.533016 1.795667 0.000000 4.092327 3.472948 2.187547 5.679967 4.237667 4.225442 6.539426 6.481869 8.513432 1.105483 7.909284 7.857514 10.024666 2.528464 2.522634 4.757479 3.827433 5.105637 6.315966 6.183670 1.786873 1.790491 0.000000 5.712717 5.175929 6.571760 3.446469 4.742487 4.883635 2.172275 3.911204 2.177878 7.665927 1.096879 3.430006 2.761266 6.790647 6.831804 4.801355 5.872105 4.166263 2.490377 5.005437 7.726801 7.694691 8.648087 0.000000 4.968158 5.825132 7.093923 3.445306 4.678972 6.133886 3.911731 2.171004 2.178586 7.535108 3.429418 1.096813 2.760782 7.169506 7.915133 6.803733 6.826911 5.333968 5.007280 2.511343 7.684274 6.959707 8.563287 4.339938 0.000000 6.982930 7.283143 8.711494 4.902892 6.381041 7.188918 4.613221 4.116534 2.180691 9.349054 3.430061 2.726887 1.104196 8.900524 9.327303 7.598493 7.948242 6.221604 5.560315 4.833147 9.357193 8.969261 10.421201 3.757020 2.524297 0.000000 7.214327 7.081051 8.543481 4.905037 6.402036 6.787193 4.115390 4.617437 2.181726 9.395985 2.724764 3.434536 1.104211 8.778430 8.970130 6.944055 7.632768 5.848068 4.812362 5.576634 9.375930 9.216229 10.452935 2.522205 3.760096 1.788063 0.000000 6.872993 7.289300 8.666609 4.879395 6.337045 7.353338 4.352611 4.341194 2.175505 9.541130 3.086678 3.079729 1.107591 8.688904 9.222436 7.588751 8.276208 6.528399 5.174004 5.171018 9.709412 9.222888 10.556162 3.192696 3.183040 1.780194 1.780859 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:10,13,6,3,11,12,7,8,9,4,5,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s2;s4;s4;;s3;s7s9;s8s9;s9;s3;s3;s6;s6;s6;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1311165 0.3840941 0.3485115 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= 5886 NPrTT= 29721 LenC2= 5450 LenP2D= 18457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.124102118824 -557.029421759236 0.094680359588 -557.265429376822 -0.236007617586 -557.322649731885 -0.057220355063 -557.403669381294 -0.081019649409 -557.412141859805 -0.008472478511 -557.413212926932 -0.001071067127 -557.413314953033 -0.000102026101 -557.413326665956 -0.000011712923 -557.413319255791 0.000007410165 -557.413319235689 0.000000020103 -557.413319428050 -0.000000192361 -557.413319478571 -0.000000050522 -557.413319514982 -0.000000036410 -557.413319516052 -0.000000001070 -557.413319516178 -0.000000000126 -557.413319516179 -0.000000000001 -557.413319516 17 5.545315779928e+02 -2.822132623522e+03 9.475959135479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048460. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.96D+02 1.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 1.02D+02 2.12D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 2.62D-01 6.85D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 5.38D-05 8.38D-04. 45 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 3.84D-09 6.15D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 1.66D-13 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 384 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.797 0.439 122.989 -3.683 -7.830 81.418 290.707 -3.409 262.672 -13.778 -18.263 136.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.400S 2017-07-23T20:41:34.000+02:00 -18.71914 -14.02716 -9.98910 -9.93140 -9.92710 -9.92084 -9.91557 -9.91131 -9.90691 -9.90588 -9.90483 -9.89570 -9.88324 -0.93274 -0.84503 -0.78168 -0.71111 -0.68315 -0.67613 -0.64494 -0.62689 -0.57743 -0.55060 -0.53302 -0.49165 -0.46901 -0.42829 -0.42124 -0.41247 -0.40638 -0.39387 -0.37754 -0.37508 -0.37361 -0.35896 -0.34924 -0.34511 -0.33759 -0.32779 -0.32228 -0.30736 -0.30389 -0.29993 -0.29236 -0.22863 -0.22108 -0.19950 -0.18718 -0.05838 -0.03994 0.00776 0.08095 0.08202 0.09054 0.09897 0.10141 0.10284 0.11137 0.12860 0.13627 0.13801 0.14861 0.15239 0.15689 0.16185 0.17167 0.17483 0.17867 0.18360 0.19438 0.20262 0.21246 0.21906 0.24246 0.24541 0.24703 0.25122 0.26022 0.26748 0.27564 0.28698 0.29583 0.30619 0.31982 0.32140 0.33271 0.34151 0.35276 0.36313 0.36606 0.36923 0.37668 0.39475 0.40330 0.41034 0.41460 0.42132 0.42994 0.43580 0.45223 0.46381 0.47959 0.50454 0.51298 0.52736 0.55127 0.56199 0.56396 0.62895 0.63519 0.64705 0.67157 0.71200 0.72508 0.75053 0.77328 0.80785 0.83243 0.86769 0.87802 0.88657 0.89826 0.90705 0.94905 0.96245 0.98076 0.99445 1.00470 1.04042 1.04897 1.06994 1.07419 1.08526 1.08804 1.11020 1.11264 1.14218 1.17036 1.17694 1.21252 1.24002 1.27835 1.32428 1.36990 1.46332 1.48189 1.71679 22.29938 22.50845 22.51578 22.55301 22.57607 22.57786 22.63420 22.63663 22.66570 22.70963 22.78589 31.50867 41.58075 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 28 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.285293 -0.135827 -0.332894 0.255194 0.139943 -0.647523 -0.323424 -0.369861 0.447053 -0.666347 -0.404049 -0.383299 -0.806138 0.255050 0.201838 0.224606 0.232170 0.263605 0.242509 0.262703 0.200108 0.260113 0.216146 0.231409 0.231621 0.226452 0.224852 0.239283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.285293 -0.135827 0.123993 0.255194 0.139943 0.072858 -0.080915 -0.107159 0.447053 0.010019 -0.172640 -0.151678 -0.115550 0.00000 -3.23924313e-01 1.41681524e+00 6.26992026e-01 1.86797325e+02 4.39448202e-01 1.22989132e+02 -3.68263575e+00 -7.82970053e+00 8.14176164e+01 -6.5383 -0.0006 0.0001 0.0007 5.3467 18.5228 36.1264 52.9234 60.4716 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 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|A|A|A 35.7580 52.9180 60.4451 69.5184 102.1173 152.3300 172.3393 212.4575 217.8016 243.8353 289.9865 326.7024 340.5564 384.0365 410.2991 427.0135 465.5094 545.7926 575.2024 632.0948 666.4025 696.6885 744.9418 777.5009 790.1344 839.0781 856.3551 857.2088 964.7255 979.6926 986.6978 991.0116 1015.3811 1047.0097 1054.6936 1081.2710 1092.5779 1118.4486 1123.9787 1192.4049 1210.6114 1218.0728 1224.1022 1295.8279 1308.9740 1354.6382 1365.7859 1380.7193 1395.1169 1397.0409 1405.1167 1443.2214 1451.4438 1468.4735 1470.2286 1474.0214 1476.1181 1486.6927 1491.7492 1508.5486 1548.4465 1581.9064 1621.0971 2963.0262 2975.3969 2984.4243 2999.3215 3033.5470 3056.8608 3067.4260 3085.3548 3085.9528 3105.9333 3117.4463 3119.8755 3124.4171 3145.6407 3158.7221 1.0248 3.8624 3.2471 3.0997 3.6664 2.0686 2.5972 1.4305 1.5031 2.2486 4.4816 3.0980 2.8512 2.6078 2.8553 3.9749 2.9352 3.1298 4.7815 6.8808 4.4266 5.8324 2.8851 1.4411 2.7961 1.7075 1.9555 1.4805 1.3376 1.3956 1.7440 2.0562 2.8445 1.5788 1.7534 1.9100 1.8660 1.3583 1.3226 1.1578 2.9820 2.8014 2.6538 1.6184 1.2845 1.2675 4.9203 1.2472 2.1546 1.2246 3.2177 1.2146 1.2170 1.0492 1.0949 1.0560 1.0531 1.0576 1.1757 2.4172 5.6050 6.3711 6.3190 1.0383 1.0387 1.0363 1.0641 1.0997 1.0948 1.0987 1.0984 1.0999 1.1014 1.0940 1.0897 1.0891 1.0957 1.0957 0.0008 0.0064 0.0070 0.0088 0.0225 0.0283 0.0454 0.0380 0.0420 0.0788 0.2220 0.1948 0.1948 0.2266 0.2832 0.4270 0.3748 0.5493 0.9321 1.6198 1.1582 1.6679 0.9433 0.5133 1.0285 0.7083 0.8449 0.6410 0.7335 0.7892 1.0004 1.1898 1.7279 1.0197 1.1492 1.3157 1.3124 1.0011 0.9845 0.9699 2.5749 2.4489 2.3429 1.6011 1.2967 1.3703 5.4076 1.4009 2.4707 1.4082 3.7430 1.4906 1.5106 1.3330 1.3944 1.3518 1.3520 1.3772 1.5415 3.2411 7.9180 9.3934 9.7840 5.3711 5.4179 5.4383 5.6401 5.9625 6.0275 6.0910 6.1607 6.1712 6.2602 6.2640 6.2496 6.2639 6.3880 6.4410 0.7352 2.1597 0.6967 0.3918 3.2311 0.3187 1.8069 0.4904 0.5642 3.0322 1.4565 4.9884 1.1794 8.8112 0.6655 8.3748 10.8638 9.3370 4.1233 0.9415 1.2694 17.3075 17.2798 2.9557 7.3085 41.0603 2.1711 6.9416 3.2132 1.7945 0.6842 1.0531 13.0900 29.4070 71.7453 41.5884 5.3860 6.6008 13.9461 17.7392 15.9847 16.3824 0.0143 126.6680 1.0769 0.2956 1.0222 38.1851 96.9659 11.7921 10.3944 17.8339 36.5147 7.1545 12.1096 11.5927 12.7330 22.7648 29.4890 5.5847 184.6776 28.2831 29.0891 61.7442 34.1085 31.4991 53.2272 35.1533 22.3448 16.0738 35.3328 17.7116 22.8980 20.1337 8.7387 18.1553 19.4289 4.1971 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 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