Gaussian 09 GINC-KIMIK2031 CBGUSER 000190493 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 179.12620319999996 0 1 AuxInfo=1/0/N:8,10,11,12,13,4,7,3,9,5,14,6,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:25FO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s2s3;s5s6;s3;s5;s9;s9;s10;s11;s1s12s13;s3;s4;s4;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27749.inp" -scrdir="/scratch/" chk=000190493.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 000190493 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 6 4 6 8 15 5 16 17 7 9 7 18 19 20 21 10 11 12 22 13 23 14 24 14 25 1.3334 1.2042 1.549 1.5473 1.5207 1.1154 1.5158 1.1051 1.1048 1.3471 1.4666 1.4873 1.0768 1.0968 1.0957 1.1008 1.4076 1.4064 1.3956 1.092 1.3957 1.0908 1.3982 1.0897 1.3984 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 8 3 3 3 5 5 16 4 4 7 2 2 3 5 5 6 3 3 3 19 19 20 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 6 8 15 8 15 15 5 16 17 16 17 17 7 9 9 3 7 7 6 18 18 19 20 21 20 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 104.432 113.718 110.117 110.7179 108.0918 109.5398 105.1931 111.7196 111.6384 111.2782 111.0994 106.0281 112.2949 120.7593 126.9405 125.3941 127.2201 107.3793 110.6648 128.6564 120.6736 112.1594 111.5736 110.6713 107.7659 106.9032 107.5296 119.5971 120.6129 119.7895 120.6108 119.7386 119.6501 120.5945 119.9998 119.4032 117.9428 120.7905 121.2666 117.9754 120.8056 121.219 118.4795 118.4347 123.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 4 6 6 6 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 2 2 3 3 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 7 7 7 7 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 16 17 5 16 17 5 16 17 2 7 2 7 2 7 19 20 21 19 20 21 19 20 21 7 9 7 9 7 9 6 18 6 18 10 11 10 11 5 18 5 18 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 12 1.825 -119.0356 122.4247 122.6262 1.7656 -116.7741 -114.0084 125.131 6.5913 179.1102 -1.7661 56.3315 -124.5447 -63.6516 115.4721 -55.0393 65.9791 -174.3277 62.1683 -176.8133 -57.1201 -178.7189 -57.7005 61.9927 -1.3316 177.8888 119.8184 -60.9611 -122.2853 56.9351 0.1974 -178.9649 -178.9644 1.8733 -138.1569 42.0847 40.9407 -138.8177 -179.8627 -0.6233 1.0343 -179.7262 179.9387 0.2208 -0.3008 179.9812 179.7539 0.3328 -0.0041 -179.4252 0.348 -179.7981 -179.9338 -0.0799 0.2429 -179.6775 179.6675 -0.253 179.915 -0.1012 0.0618 -179.9543 179.7908 -0.193 -0.2891 179.7271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5186 LenP2D= 17922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.58D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00309 0.00492 0.00929 0.01344 0.01795 0.01855 0.02018 0.02056 0.02086 0.02117 0.02129 0.02130 0.02149 0.02198 0.02941 0.03928 0.03976 0.04765 0.05617 0.05696 0.05739 0.06262 0.08460 0.09398 0.14295 0.15467 0.15977 0.16004 0.16008 0.16018 0.16031 0.16077 0.16134 0.20098 0.21863 0.22204 0.23601 0.24010 0.24949 0.25033 0.25160 0.26752 0.27378 0.28699 0.29895 0.30357 0.31918 0.32752 0.33153 0.33307 0.33828 0.34085 0.34251 0.34661 0.34864 0.34889 0.35076 0.36219 0.36656 0.41097 0.41961 0.45199 0.45672 0.46016 0.47810 0.51790 0.53810 0.98133 RFO step: Lambda=-2.20050301D-08. 1 2 3 0.00199768 0.00000197 0.00000000 0.00000119 0.00000023 0.00000023 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65773 2.38813 2.93591 2.92672 2.91860 2.09492 2.89488 2.09442 2.09131 2.60259 2.78577 2.78766 2.06437 2.08955 2.08813 2.08613 2.69687 2.69316 2.65751 2.06777 2.66342 2.06765 2.66058 2.06664 2.65473 2.06653 1.82151 2.01225 1.91855 1.95062 1.86323 1.89184 1.84336 1.93570 1.96003 1.92491 1.94084 1.86036 1.93201 2.13169 2.21938 2.18314 2.21487 1.88516 1.93933 2.22132 2.12237 1.93541 1.94089 1.91754 1.88930 1.88308 1.89614 2.12086 2.10124 2.06108 2.11827 2.09074 2.07417 2.11977 2.09040 2.07300 2.06374 2.12527 2.09417 2.06174 2.12615 2.09529 2.06946 2.07198 2.14175 0.07503 -2.01039 2.19328 2.22141 0.13599 -1.94352 -1.91753 2.28024 0.20073 3.06503 -0.07101 0.87903 -2.25701 -1.18676 1.96038 -0.94496 1.15824 -3.02507 1.13117 -3.04881 -0.94894 -3.10336 -1.00016 1.09972 -0.05618 3.09905 2.03634 -1.09161 -2.18683 0.96840 0.01100 -3.11105 3.13810 0.01605 -3.09228 0.04802 0.06532 -3.07756 -3.09643 0.02691 0.03949 -3.12036 -3.14020 0.00585 0.00265 -3.13448 3.13938 0.00131 -0.00346 -3.14152 -0.00034 -3.14039 3.13684 -0.00321 0.00191 -3.13955 3.14001 -0.00145 3.14128 -0.00132 -0.00183 3.13876 3.14113 0.00055 -0.00059 -3.14117 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00007 0.00004 0.00009 -0.00005 -0.00006 -0.00002 0.00007 0.00004 0.00013 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00011 0.00024 -0.00020 0.00015 -0.00006 0.00004 0.00028 -0.00016 0.00034 -0.00034 -0.00015 0.00006 -0.00011 0.00006 -0.00013 0.00008 0.00006 -0.00006 -0.00011 0.00017 0.00002 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00008 -0.00009 0.00001 -0.00004 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00004 -0.00005 0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00132 -0.00191 -0.00180 -0.00164 -0.00222 -0.00212 -0.00161 -0.00219 -0.00209 0.00112 0.00111 0.00137 0.00136 0.00146 0.00145 0.00037 0.00035 0.00031 0.00016 0.00013 0.00010 0.00019 0.00016 0.00013 0.00114 0.00083 0.00169 0.00138 0.00150 0.00119 -0.00045 -0.00085 -0.00012 -0.00052 -0.00025 -0.00038 -0.00062 -0.00074 -0.00046 -0.00009 -0.00045 -0.00008 -0.00012 -0.00030 0.00000 -0.00018 0.00012 0.00004 0.00000 -0.00008 -0.00007 -0.00007 0.00010 0.00011 0.00006 0.00003 0.00015 0.00011 -0.00003 0.00014 -0.00004 0.00014 0.00004 -0.00014 0.00007 -0.00010 0.00000 -0.00004 0.00007 -0.00002 0.00007 -0.00004 0.00003 -0.00002 0.00002 -0.00003 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00004 -0.00012 0.00015 -0.00024 0.00026 -0.00005 -0.00001 -0.00001 -0.00001 0.00009 -0.00009 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00005 0.00003 -0.00008 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00079 -0.00089 -0.00092 -0.00114 -0.00124 -0.00127 -0.00117 -0.00127 -0.00130 0.00065 0.00078 0.00091 0.00105 0.00094 0.00108 0.00002 0.00007 0.00003 -0.00020 -0.00015 -0.00018 -0.00005 -0.00001 -0.00004 0.00056 0.00061 0.00059 0.00064 0.00063 0.00068 -0.00006 0.00004 -0.00012 -0.00002 -0.00049 -0.00026 -0.00043 -0.00020 -0.00034 -0.00043 -0.00047 -0.00056 0.00007 0.00015 -0.00015 -0.00007 -0.00015 -0.00010 0.00007 0.00012 0.00024 0.00010 0.00015 0.00002 -0.00008 -0.00004 -0.00012 -0.00008 0.00004 -0.00025 0.00017 -0.00012 -0.00012 0.00017 -0.00016 0.00013 -0.00002 0.00004 0.00000 0.00001 0.00016 -0.00009 -0.00003 -0.00004 0.00009 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00023 0.00038 -0.00044 0.00040 -0.00010 0.00003 0.00027 -0.00017 0.00043 -0.00043 -0.00012 0.00006 -0.00010 0.00005 -0.00011 0.00005 0.00005 -0.00001 -0.00008 0.00009 0.00003 -0.00002 -0.00004 0.00001 0.00004 -0.00002 0.00005 -0.00006 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00212 -0.00279 -0.00272 -0.00278 -0.00346 -0.00338 -0.00278 -0.00346 -0.00338 0.00177 0.00189 0.00229 0.00240 0.00241 0.00253 0.00039 0.00041 0.00035 -0.00004 -0.00002 -0.00009 0.00013 0.00015 0.00009 0.00171 0.00144 0.00228 0.00202 0.00214 0.00187 -0.00051 -0.00081 -0.00023 -0.00053 -0.00074 -0.00064 -0.00105 -0.00095 -0.00080 -0.00052 -0.00092 -0.00064 -0.00005 -0.00015 -0.00015 -0.00024 -0.00002 -0.00006 0.00007 0.00003 0.00017 0.00004 0.00026 0.00013 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00011 0.00014 0.00002 -0.00009 0.00003 -0.00009 0.00003 2.65771 2.38817 2.93591 2.92674 2.91875 2.09483 2.89485 2.09438 2.09140 2.60261 2.78581 2.78761 2.06437 2.08955 2.08814 2.08615 2.69686 2.69317 2.65752 2.06778 2.66344 2.06764 2.66058 2.06664 2.65474 2.06653 1.82156 2.01202 1.91893 1.95018 1.86363 1.89174 1.84339 1.93597 1.95987 1.92533 1.94040 1.86025 1.93207 2.13159 2.21943 2.18303 2.21493 1.88521 1.93932 2.22124 2.12246 1.93544 1.94087 1.91750 1.88931 1.88312 1.89612 2.12091 2.10118 2.06110 2.11826 2.09077 2.07415 2.11977 2.09042 2.07299 2.06376 2.12525 2.09417 2.06174 2.12616 2.09529 2.06945 2.07199 2.14174 0.07291 -2.01318 2.19056 2.21863 0.13254 -1.94691 -1.92031 2.27678 0.19734 3.06681 -0.06912 0.88132 -2.25460 -1.18435 1.96291 -0.94457 1.15865 -3.02472 1.13114 -3.04883 -0.94902 -3.10322 -1.00000 1.09981 -0.05448 3.10049 2.03862 -1.08959 -2.18470 0.97027 0.01049 -3.11186 3.13787 0.01551 -3.09302 0.04739 0.06428 -3.07850 -3.09722 0.02639 0.03857 -3.12100 -3.14025 0.00571 0.00250 -3.13473 3.13935 0.00125 -0.00338 -3.14149 -0.00017 -3.14035 3.13710 -0.00308 0.00189 -3.13956 3.14003 -0.00142 3.14129 -0.00143 -0.00169 3.13878 3.14105 0.00058 -0.00068 -3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.007549 0.001998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029345e-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 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 6 4 6 8 15 5 16 17 7 9 7 18 19 20 21 10 11 12 22 13 23 14 24 14 25 1.4064 1.2637 1.5536 1.5488 1.5445 1.1086 1.5319 1.1083 1.1067 1.3772 1.4742 1.4752 1.0924 1.1057 1.105 1.1039 1.4271 1.4252 1.4063 1.0942 1.4094 1.0942 1.4079 1.0936 1.4048 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 8 3 3 3 5 5 16 4 4 7 2 2 3 5 5 6 3 3 3 19 19 20 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 6 8 15 8 15 15 5 16 17 16 17 17 7 9 9 3 7 7 6 18 18 19 20 21 20 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 104.3647 115.2933 109.9247 111.7623 106.7553 108.3946 105.6165 110.9072 112.3017 110.2891 111.2017 106.5909 110.6963 122.1371 127.1614 125.0846 126.9028 108.0117 111.1156 127.272 121.6029 110.8907 111.2047 109.8672 108.2491 107.8926 108.6411 121.5164 120.3922 118.0914 121.3681 119.7904 118.841 121.4541 119.7712 118.7743 118.2438 121.7692 119.9869 118.1292 121.8196 120.0512 118.5715 118.7155 122.713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 4 6 6 6 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 2 2 3 3 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 16 17 5 16 17 5 16 17 2 7 2 7 2 7 19 20 21 19 20 21 19 20 21 7 9 7 9 7 9 6 18 6 18 10 11 10 11 5 18 5 18 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 4.2987 -115.1867 125.6659 127.2772 7.7918 -111.3556 -109.8664 130.6482 11.5008 175.6135 -4.0686 50.365 -129.3171 -67.9962 112.3217 -54.1423 66.3621 -173.3239 64.8116 -174.6841 -54.3701 -177.8092 -57.3049 63.0092 -3.2191 177.5624 116.6737 -62.5447 -125.2964 55.4852 0.6303 -178.2502 179.7998 0.9193 -177.1748 2.7516 3.7426 -176.3309 -177.4123 1.5418 2.2624 -178.7836 -179.9201 0.3354 0.1518 -179.5927 179.873 0.075 -0.1981 -179.9961 -0.0192 -179.931 179.7276 -0.1842 0.1092 -179.8832 179.9091 -0.0832 179.982 -0.0759 -0.1046 179.8375 179.9737 0.0316 -0.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.12620319999996 AuxInfo=1/0/N:8,10,11,12,13,4,7,3,9,5,14,6,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:25FO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s2s3;s5s6;s3;s5;s9;s9;s10;s11;s1s12s13;s3;s4;s4;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.875147 0.000000 7.887692 2.450091 0.000000 6.481383 3.616660 1.548953 0.000000 5.567611 3.488258 2.434659 1.515804 0.000000 7.829929 1.204227 1.547348 2.447088 2.332601 0.000000 6.462277 2.414343 2.445660 2.379445 1.347127 1.487322 0.000000 8.854405 3.030314 1.520750 2.570393 3.580142 2.524259 3.567437 0.000000 4.101019 4.870358 3.837556 2.592807 1.466636 3.762205 2.518047 4.903494 0.000000 3.606762 5.441127 4.840181 3.767842 2.484289 4.474896 3.081555 6.063390 1.407621 0.000000 3.606977 5.911370 4.532907 3.093824 2.495975 4.762368 3.679786 5.311077 1.406431 2.434453 0.000000 2.347539 6.822120 6.150016 4.944372 3.769982 5.855300 4.445003 7.316337 2.435069 1.395559 2.817056 0.000000 2.347174 7.205625 5.909412 4.448110 3.777563 6.079493 4.881886 6.699812 2.433965 2.816188 1.395707 2.458700 0.000000 1.333404 7.561476 6.564085 5.181571 4.234210 6.502626 5.152782 7.552456 2.767616 2.393997 2.394714 1.398196 1.398406 0.000000 8.439804 2.806826 1.115396 2.198136 3.148272 2.170326 3.146349 2.165973 4.476723 5.328148 5.243341 6.635343 6.568229 7.134449 0.000000 6.482251 4.324231 2.210763 1.105117 2.175948 3.207069 3.128139 2.595762 2.915718 4.269452 2.913723 5.282472 4.251520 5.237887 2.978476 0.000000 6.428261 4.352523 2.209505 1.104803 2.173469 3.230388 3.141181 3.297905 2.885845 3.892318 3.323724 4.960982 4.526677 5.187514 2.343098 1.765248 0.000000 6.456816 2.765250 3.466630 3.430015 2.187758 2.237299 1.076754 4.505573 2.920191 3.070365 4.147346 4.348170 5.170866 5.216494 4.108412 4.123181 4.141555 0.000000 8.583461 3.342693 2.184924 2.816517 3.573177 2.813053 3.577205 1.096796 4.770440 5.998004 5.023329 7.182421 6.381795 7.309652 3.097787 2.540386 3.741253 4.420969 0.000000 9.167251 4.050879 2.176805 2.891083 4.187365 3.490484 4.435085 1.095660 5.383885 6.614582 5.599062 7.795406 6.946394 7.902800 2.504641 2.696452 3.352509 5.437294 1.771098 0.000000 9.801933 2.796686 2.169377 3.520136 4.373968 2.751805 4.063317 1.100758 5.775704 6.834374 6.306240 8.143209 7.700711 8.485093 2.521537 3.677932 4.205576 4.877128 1.765416 1.771627 0.000000 4.497288 5.013697 4.811960 4.029091 2.693606 4.201446 2.855741 6.146227 2.167678 1.092002 3.422812 2.155889 3.908165 3.388776 5.181747 4.741889 4.158040 2.635097 6.188430 6.794207 6.780426 0.000000 4.493656 5.887519 4.254427 2.840388 2.717302 4.733953 3.919252 4.757847 2.168380 3.423594 1.090758 3.907794 2.152343 3.386576 5.033994 2.286788 3.172860 4.555867 4.388071 4.919896 5.806391 4.324273 0.000000 2.610690 7.443952 6.989397 5.874925 4.648859 6.567601 5.147776 8.226413 3.426568 2.166054 3.906667 1.089651 3.443844 2.173430 7.401474 6.301847 5.845192 4.889538 8.131432 8.745862 8.997389 2.493600 4.997409 0.000000 2.609124 8.056668 6.613693 5.128117 4.660038 6.918077 5.804426 7.240779 3.425315 3.905560 2.166160 3.443274 1.089427 2.172934 7.296318 4.729836 5.187563 6.142044 6.852127 7.376399 8.281647 4.997550 2.489187 4.340101 0.000000 2.1362608 0.3037417 0.2743296 -9.93303 -9.93004 -9.92885 -9.92805 -9.92740 -9.91312 -9.91100 -9.90532 -9.88773 -1.15150 -0.97386 -0.81756 -0.78783 -0.71895 -0.71065 -0.68358 -0.63648 -0.60078 -0.58526 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29375 -18.74741 -10.00383 -9.97597 -9.93818 -9.93303 -9.93004 -9.92885 -9.92805 -9.92740 -9.91312 -9.91100 -9.90532 -9.88773 -1.15150 -0.97386 -0.81756 -0.78783 -0.71895 -0.71065 -0.68358 -0.63648 -0.60078 -0.58526 -0.56011 -0.51654 -0.50419 -0.48358 -0.46032 -0.44921 -0.42980 -0.42397 -0.41988 -0.40588 -0.39682 -0.37624 -0.37190 -0.36196 -0.35924 -0.35382 -0.34090 -0.33424 -0.32368 -0.31583 -0.31160 -0.29842 -0.25963 -0.25562 -0.22241 -0.19434 -0.09116 -0.06147 -0.03369 0.01584 0.05805 0.08033 0.08478 0.10105 0.10613 0.11613 0.12241 0.13477 0.13522 0.13979 0.14904 0.16053 0.16098 0.17349 0.18256 0.18395 0.19458 0.19744 0.20767 0.23739 0.24534 0.25249 0.26648 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0.19122 -0.34712 -0.32984 -0.98401 0.80771 1.12855 -0.13577 -0.34859 -0.80332 -2.37258 -0.08186 -0.37666 0.06797 -0.33636 -2.64513 1.61345 -0.30597 -1.21374 2.47130 -0.98100 -0.04142 0.10243 -0.06170 -0.06867 -0.03123 -0.14630 -0.04205 -0.02866 0.01644 0.03547 0.01101 0.00504 -0.01727 0.09222 -0.00261 -0.01001 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13092 0.86136 1.02419 0.90474 1.12385 1.43028 1.39433 0.31100 0.49018 0.49433 1.13243 0.85923 0.97553 0.82331 1.18943 1.19492 1.02733 0.28058 0.33338 0.34567 1.17429 0.81408 0.72324 0.58046 0.86569 0.86836 0.90381 0.03697 0.06184 0.15419 1.17424 0.81413 0.72227 0.67579 0.86912 0.89854 0.92016 0.10243 0.15352 0.25215 1.17445 0.81380 0.76557 0.39754 0.92596 0.90043 0.74583 -0.11912 -0.06949 0.14323 1.17461 0.81382 0.79455 0.33303 0.89840 0.87257 0.71774 0.08490 0.07111 0.14312 1.17435 0.81394 0.75021 0.56843 0.90635 0.92445 0.80630 0.12789 0.20323 0.24596 1.17421 0.81433 0.72656 0.69016 0.91522 0.90324 0.90576 0.21805 0.20055 0.19566 1.17429 0.81385 0.75339 0.43649 0.91575 0.91311 0.80438 -0.11308 -0.23415 0.16597 1.17438 0.81397 0.75413 0.54918 0.92671 0.91933 0.77462 0.06330 0.15611 0.21850 1.17436 0.81399 0.75282 0.54523 0.92818 0.92015 0.77715 0.07793 0.14109 0.22212 1.17431 0.81411 0.74953 0.53936 0.93519 0.91299 0.79917 0.09323 0.14094 0.23866 1.17431 0.81412 0.74929 0.53965 0.93083 0.91542 0.80149 0.08817 0.14825 0.23986 1.17445 0.81398 0.78621 0.27103 0.70382 0.97067 0.84982 0.01639 -0.07567 0.15318 0.50877 0.23799 0.51189 0.25653 0.51105 0.23842 0.51782 0.19234 0.51341 0.26574 0.51479 0.26129 0.50982 0.24030 0.51596 0.22868 0.51763 0.24418 0.51137 0.22716 0.51161 0.22808 1.8602 -2.3702 0.9419 3.1568 -102.5065 -75.8881 -81.2759 11.1213 -3.3577 2.9376 -15.9497 10.6688 5.2809 11.1213 -3.3577 2.9376 48.6384 8.3328 4.6862 37.1763 -37.4057 15.5460 4.1265 2.7597 0.4685 3.2899 -4504.2908 -621.8768 -171.5745 160.3230 -46.5090 -8.7872 5.6495 -7.3750 -13.4099 -773.9902 -674.8100 -136.0638 32.5997 -9.0929 -9.6512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.12620319999996 AuxInfo=1/0/N:8,10,11,12,13,4,7,3,9,5,14,6,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:25FO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s2s3;s5s6;s3;s5;s9;s9;s10;s11;s1s12s13;s3;s4;s4;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.077021 0.000000 8.040895 2.499131 0.000000 6.630961 3.676537 1.553615 0.000000 5.696026 3.566439 2.458014 1.531907 0.000000 7.978976 1.263742 1.548754 2.450769 2.353015 0.000000 6.626247 2.451925 2.446965 2.394738 1.377233 1.475164 0.000000 9.081112 3.056818 1.544454 2.617142 3.676597 2.560794 3.635797 0.000000 4.221914 4.949514 3.873712 2.631058 1.474163 3.787143 2.553966 5.017222 0.000000 3.696129 5.484638 4.975067 3.940431 2.531668 4.501221 3.055368 6.153464 1.427123 0.000000 3.696989 6.074775 4.515403 3.011444 2.515953 4.840984 3.817363 5.502170 1.425161 2.446056 0.000000 2.419546 6.889652 6.279863 5.101272 3.823949 5.899687 4.460507 7.423586 2.470572 1.406294 2.830794 0.000000 2.418689 7.375408 5.922302 4.419904 3.816738 6.168347 5.021082 6.891425 2.472618 2.833191 1.409420 2.468515 0.000000 1.406409 7.691037 6.644792 5.259629 4.289619 6.578507 5.243851 7.708173 2.815507 2.415328 2.413911 1.407916 1.404823 0.000000 8.560239 2.847148 1.108586 2.194667 3.130710 2.148844 3.103108 2.166767 4.474961 5.559509 5.051427 6.840870 6.434348 7.181466 0.000000 6.634841 4.333525 2.207043 1.108322 2.180045 3.176422 3.117245 2.638923 2.955415 4.308088 3.009343 5.336812 4.349468 5.319774 2.996425 0.000000 6.570077 4.451666 2.223369 1.106673 2.190365 3.263435 3.179854 3.312798 2.922598 4.266450 2.964016 5.282383 4.293004 5.259667 2.360535 1.775823 0.000000 6.608237 2.807713 3.486881 3.457906 2.216394 2.249093 1.092415 4.595226 2.945218 2.914931 4.345214 4.270918 5.361743 5.297149 4.080050 4.121375 4.193813 0.000000 8.824837 3.373829 2.196801 2.848410 3.688145 2.861166 3.676966 1.105741 4.903820 5.980865 5.377805 7.201286 6.707026 7.482132 3.095671 2.536050 3.738455 4.549826 0.000000 9.403989 4.082738 2.200206 2.945367 4.284039 3.524634 4.503291 1.104990 5.506699 6.768853 5.736724 7.959626 7.097447 8.068946 2.501866 2.791210 3.351317 5.526872 1.791339 0.000000 10.006200 2.774700 2.182393 3.552739 4.441448 2.761540 4.092886 1.103931 5.859585 6.884409 6.482196 8.213418 7.879342 8.616561 2.518634 3.711446 4.221312 4.926406 1.786444 1.794291 0.000000 4.574305 5.008814 5.016545 4.284550 2.758524 4.216300 2.749471 6.211499 2.187618 1.094217 3.442327 2.158597 3.927363 3.405381 5.590749 4.776153 4.741860 2.239643 6.053867 6.964511 6.794928 0.000000 4.575206 6.102265 4.171906 2.619723 2.733268 4.840732 4.109288 5.005939 2.185589 3.442462 1.094153 3.924911 2.160618 3.403345 4.655951 2.425460 2.394610 4.848240 4.942832 5.051576 6.049205 4.355115 0.000000 2.642859 7.496381 7.164012 6.083753 4.718487 6.616040 5.144561 8.322457 3.469950 2.189319 3.924122 1.093617 3.449328 2.171943 7.717321 6.356125 6.300137 4.746016 8.078830 8.924574 9.050548 2.510078 5.018153 0.000000 2.643784 8.266865 6.605734 5.059543 4.706850 7.031697 5.982231 7.473221 3.471588 3.926478 2.192628 3.450223 1.093561 2.169802 7.075062 4.855903 4.799767 6.400625 7.290862 7.537295 8.510699 5.020562 2.512857 4.336622 0.000000 2.1116442 0.2945374 0.2625694 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5160 LenP2D= 17771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -637.875252372577 -637.896575235827 -0.021322863250 -638.046798743438 -0.150223507611 -638.067389366324 -0.020590622886 -638.118570726444 -0.051181360120 -638.122083510656 -0.003512784212 -638.122642467286 -0.000558956629 -638.122694896210 -0.000052428925 -638.122702389223 -0.000007493013 -638.122693873802 0.000008515421 -638.122693833128 0.000000040674 -638.122693980901 -0.000000147773 -638.122694000529 -0.000000019628 -638.122694014712 -0.000000014182 -638.122694015492 -0.000000000781 -638.122694015515 -0.000000000023 -638.122694015529 -0.000000000013 -638.122694016 17 6.357440306906e+02 -3.112949730321e+03 1.027711600759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.31858249e-01 -9.32526213e-01 3.70559022e-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 9 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.058874122 -0.001758679 -0.001432366 -0.067689825 0.048867745 -0.019232865 0.005585429 -0.000711291 0.006643661 -0.005483605 -0.003238099 0.003135524 0.012927377 -0.014779021 0.005137783 0.063863310 -0.041544936 0.020786370 -0.019871565 0.009172168 -0.000673631 -0.011938142 -0.003612342 -0.002530297 -0.010706383 0.003488555 -0.000566737 -0.001085006 0.008112525 0.000151282 -0.002568232 -0.007652393 0.000743757 0.000119431 0.005072165 0.001414025 -0.000004324 -0.004533941 -0.001793384 -0.036823637 0.000760536 0.000789945 0.000996350 0.000353507 -0.005017243 -0.000383141 -0.001328047 -0.001080967 0.002449256 0.000182239 0.000561609 0.005908481 0.008718901 -0.005185618 0.003920119 -0.000115208 -0.004994163 -0.000079633 -0.005751521 0.002900673 -0.002565405 0.001733714 0.000088398 -0.001538223 0.000986260 0.001047900 -0.001473304 -0.002075561 -0.000678077 0.003819100 0.000685830 0.000397860 0.003747448 -0.001033106 -0.000613440 0.067689825 0.016412563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.137349016445 -638.137362267229 -0.000013250784 -638.137362211677 0.000000055552 -638.137362310735 -0.000000099057 -638.137362331684 -0.000000020949 -638.137362335276 -0.000000003592 -638.137362335582 -0.000000000306 -638.137362335601 -0.000000000019 -638.137362335590 0.000000000011 -638.137362336 9 6.349789270098e+02 -3.090018306783e+03 1.016686108571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.289555 -18.745331 -10.010546 -9.978219 -9.948636 -9.944972 -9.938847 -9.938655 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13099 0.86132 1.02658 0.91643 1.09580 1.42924 1.39049 0.34287 0.49747 0.50541 1.13254 0.85915 0.97815 0.85559 1.16142 1.22688 0.97673 0.30173 0.35979 0.35917 1.17431 0.81406 0.72256 0.59231 0.86044 0.86122 0.90658 0.03162 0.06750 0.15523 1.17425 0.81414 0.72038 0.68454 0.86625 0.89005 0.92468 0.11705 0.15058 0.23794 1.17450 0.81382 0.76529 0.41176 0.91488 0.91976 0.71106 -0.11432 -0.12872 0.20046 1.17467 0.81383 0.79280 0.34813 0.88540 0.89386 0.67687 0.07635 0.04845 0.17307 1.17437 0.81395 0.74849 0.59031 0.90401 0.94278 0.77216 0.12778 0.17053 0.25108 1.17425 0.81435 0.72592 0.69863 0.90523 0.90990 0.89008 0.20828 0.21076 0.18552 1.17434 0.81386 0.75195 0.47138 0.90722 0.91515 0.78811 -0.10354 -0.26512 0.21573 1.17439 0.81400 0.75395 0.55471 0.91972 0.94084 0.74623 0.04406 0.13257 0.22800 1.17439 0.81399 0.75245 0.57150 0.92106 0.93846 0.74926 0.03729 0.12989 0.24190 1.17434 0.81411 0.74974 0.55384 0.92744 0.92489 0.78029 0.09095 0.11961 0.24878 1.17434 0.81411 0.74894 0.55546 0.92515 0.92765 0.78150 0.09199 0.12661 0.24773 1.17455 0.81397 0.78414 0.32575 0.67710 0.97568 0.82481 0.01208 -0.11481 0.18974 0.51094 0.23801 0.50875 0.25226 0.51099 0.24877 0.51225 0.22512 0.50986 0.27316 0.51100 0.27229 0.50758 0.24018 0.51610 0.24501 0.51721 0.22930 0.50886 0.22992 0.50908 0.23142 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 F O C C C C C C C C C C C C H H H H H H H H H H H -0.196597 -0.211140 -0.185824 -0.579849 0.331522 0.116582 -0.495474 -0.722922 0.330926 -0.308466 -0.330190 -0.383990 -0.393495 0.336979 0.251054 0.238991 0.240245 0.262628 0.216977 0.216712 0.252232 0.238890 0.253489 0.261223 0.259496 0.00000 8.19832499e-01 -1.05576324e+00 1.05696298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0838 -2.6835 0.2687 3.4082 -106.0240 -74.7336 -82.8631 12.4903 -0.0883 -1.4566 -18.1504 13.1400 5.0104 12.4903 -0.0883 -1.4566 43.5308 7.4271 -9.8326 41.8557 -44.4783 -1.5425 0.8485 1.6478 -4.0827 1.2866 -4771.4270 -652.8383 -135.8791 179.1157 55.8476 -6.3629 -9.3050 33.9655 -3.8166 -805.4505 -702.1016 -145.6341 -15.0068 11.3022 -10.0374 0 -638.1373623 3.546E-9 1.852E-5 -13.4943881,9.7692481,3.72514,9.2862623,-0.0656133,-1.0829465 C01 [X(C12H11F1O1)] 0.8198325 -1.0557632 0.1056963 @ -0.000004110 0.000001263 -0.000003085 0.000033915 -0.000025907 0.000011123 0.000008598 0.000038785 0.000099542 0.000014275 -0.000004494 -0.000041471 -0.000001038 0.000032164 -0.000004423 -0.000037022 0.000023781 -0.000041438 0.000006217 -0.000014951 0.000001537 0.000008891 0.000002015 -0.000023299 0.000002373 0.000019950 0.000005494 -0.000014917 -0.000024099 -0.000004375 -0.000009212 -0.000015074 -0.000003065 0.000012732 0.000004902 0.000002331 0.000016949 -0.000016372 0.000000797 -0.000004667 -0.000008391 -0.000008766 -0.000007482 -0.000019851 -0.000024301 -0.000002268 -0.000013561 0.000014754 0.000003203 0.000002094 0.000017894 -0.000004095 0.000002357 -0.000000396 -0.000005360 0.000000605 0.000001659 -0.000006892 0.000002506 0.000004722 -0.000009495 0.000004265 0.000003982 0.000005380 0.000006253 -0.000006754 0.000000343 0.000004228 0.000001573 -0.000000640 -0.000003298 -0.000004927 -0.000005676 0.000000831 0.000000891 179.12620319999996 AuxInfo=1/0/N:8,10,11,12,13,4,7,3,9,5,14,6,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:25FO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s2s3;s5s6;s3;s5;s9;s9;s10;s11;s1s12s13;s3;s4;s4;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000190493 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.12620319999996 0 1 AuxInfo=1/0/N:8,10,11,12,13,4,7,3,9,5,14,6,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:25FO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s2s3;s5s6;s3;s5;s9;s9;s10;s11;s1s12s13;s3;s4;s4;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28333.inp" -scrdir="/scratch/" chk=000190493-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 000190493 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000127 0.000025 0.003576 0.001036 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.308443e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.2159053899 162 380 162 50 50 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 25 25 25 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 0 179.12620319999996 AuxInfo=1/0/N:8,10,11,12,13,4,7,3,9,5,14,6,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:25FO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s2s3;s5s6;s3;s5;s9;s9;s10;s11;s1s12s13;s3;s4;s4;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.077022 0.000000 8.040895 2.499131 0.000000 6.630960 3.676537 1.553615 0.000000 5.696026 3.566440 2.458014 1.531906 0.000000 7.978975 1.263743 1.548755 2.450769 2.353015 0.000000 6.626247 2.451926 2.446965 2.394738 1.377234 1.475164 0.000000 9.081113 3.056819 1.544455 2.617143 3.676597 2.560794 3.635797 0.000000 4.221914 4.949514 3.873712 2.631057 1.474163 3.787143 2.553966 5.017222 0.000000 3.696129 5.484638 4.975066 3.940431 2.531668 4.501220 3.055368 6.153464 1.427123 0.000000 3.696989 6.074776 4.515403 3.011443 2.515953 4.840984 3.817364 5.502171 1.425161 2.446056 0.000000 2.419546 6.889652 6.279863 5.101272 3.823949 5.899686 4.460507 7.423586 2.470572 1.406294 2.830794 0.000000 2.418689 7.375408 5.922302 4.419903 3.816737 6.168346 5.021081 6.891425 2.472617 2.833191 1.409420 2.468514 0.000000 1.406409 7.691037 6.644791 5.259628 4.289618 6.578506 5.243851 7.708172 2.815507 2.415328 2.413911 1.407916 1.404822 0.000000 8.560239 2.847147 1.108585 2.194667 3.130709 2.148843 3.103107 2.166767 4.474961 5.559508 5.051427 6.840869 6.434347 7.181465 0.000000 6.634842 4.333526 2.207043 1.108322 2.180045 3.176422 3.117245 2.638923 2.955415 4.308088 3.009344 5.336812 4.349468 5.319774 2.996424 0.000000 6.570077 4.451666 2.223369 1.106673 2.190365 3.263436 3.179855 3.312799 2.922598 4.266451 2.964016 5.282383 4.293004 5.259666 2.360535 1.775824 0.000000 6.608238 2.807713 3.486881 3.457905 2.216394 2.249092 1.092414 4.595225 2.945218 2.914931 4.345214 4.270919 5.361743 5.297149 4.080048 4.121375 4.193812 0.000000 8.824838 3.373829 2.196801 2.848411 3.688145 2.861167 3.676966 1.105740 4.903820 5.980865 5.377806 7.201287 6.707026 7.482132 3.095670 2.536050 3.738455 4.549826 0.000000 9.403990 4.082738 2.200207 2.945368 4.284039 3.524634 4.503291 1.104991 5.506700 6.768853 5.736724 7.959626 7.097447 8.068946 2.501867 2.791211 3.351318 5.526872 1.791339 0.000000 10.006200 2.774700 2.182394 3.552739 4.441448 2.761540 4.092887 1.103931 5.859585 6.884409 6.482196 8.213418 7.879341 8.616560 2.518634 3.711446 4.221312 4.926405 1.786443 1.794290 0.000000 4.574305 5.008814 5.016545 4.284549 2.758524 4.216300 2.749471 6.211500 2.187618 1.094217 3.442327 2.158596 3.927362 3.405381 5.590748 4.776153 4.741861 2.239643 6.053868 6.964511 6.794928 0.000000 4.575206 6.102265 4.171905 2.619722 2.733268 4.840732 4.109288 5.005938 2.185589 3.442462 1.094152 3.924911 2.160617 3.403344 4.655950 2.425460 2.394610 4.848239 4.942831 5.051576 6.049205 4.355115 0.000000 2.642859 7.496382 7.164012 6.083753 4.718487 6.616040 5.144562 8.322457 3.469951 2.189319 3.924122 1.093617 3.449327 2.171943 7.717320 6.356125 6.300137 4.746017 8.078830 8.924575 9.050549 2.510078 5.018152 0.000000 2.643784 8.266865 6.605734 5.059543 4.706849 7.031697 5.982232 7.473221 3.471588 3.926478 2.192628 3.450223 1.093562 2.169802 7.075062 4.855903 4.799767 6.400625 7.290862 7.537295 8.510699 5.020562 2.512857 4.336622 0.000000 C12H11FO 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 0 179.12620319999996 AuxInfo=1/0/N:8,10,11,12,13,4,7,3,9,5,14,6,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:25FO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s2s3;s5s6;s3;s5;s9;s9;s10;s11;s1s12s13;s3;s4;s4;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1116441 0.2945374 0.2625694 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= 5671 NPrTT= 29247 LenC2= 5160 LenP2D= 17771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -637.898784745378 -637.467057355788 0.431727389590 -637.912558459681 -0.445501103893 -638.123817735998 -0.211259276317 -638.127071501840 -0.003253765842 -638.136885231789 -0.009813729948 -638.137376393487 -0.000491161698 -638.137400492932 -0.000024099446 -638.137415475080 -0.000014982148 -638.137416229445 -0.000000754365 -638.137418604642 -0.000002375197 -638.137361726083 0.000056878560 -638.137361774910 -0.000000048828 -638.137361838470 -0.000000063560 -638.137361910208 -0.000000071738 -638.137361931702 -0.000000021494 -638.137361932536 -0.000000000834 -638.137361932558 -0.000000000021 -638.137361932573 -0.000000000015 -638.137361933 19 6.349789215743e+02 -3.090018333072e+03 1.016686144175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 7.22D+02 2.39D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.83D+02 4.17D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 8.86D-01 6.82D-02. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 3.67D-04 1.97D-03. 52 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 6.48D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 1.30D-11 3.06D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.53D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.329 14.302 130.288 -1.434 3.755 65.869 459.362 83.407 283.121 -3.512 13.130 104.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.300S 2017-10-23T06:59:02.000+02:00 -24.28956 -18.74533 -10.01055 -9.97822 -9.94863 -9.94497 -9.93885 -9.93865 -9.93763 -9.93756 -9.91926 -9.91673 -9.91507 -9.89149 -1.11848 -0.93791 -0.81682 -0.78699 -0.72005 -0.71224 -0.68336 -0.63903 -0.60323 -0.58451 -0.56193 -0.51729 -0.49929 -0.48356 -0.45896 -0.44535 -0.42696 -0.42490 -0.40850 -0.40732 -0.39201 -0.37857 -0.36959 -0.36464 -0.34985 -0.34648 -0.34348 -0.33626 -0.31937 -0.31722 -0.30967 -0.30169 -0.26926 -0.25910 -0.22189 -0.19404 -0.10941 -0.06855 -0.03557 0.01127 0.03253 0.07896 0.08567 0.08605 0.09526 0.10449 0.11173 0.12580 0.13181 0.13680 0.13924 0.15725 0.16083 0.16464 0.17914 0.18189 0.18597 0.20019 0.22502 0.22980 0.24381 0.24741 0.25138 0.26392 0.27320 0.27864 0.28418 0.29549 0.29705 0.31501 0.31953 0.32959 0.33562 0.34201 0.34535 0.35057 0.37220 0.37736 0.38124 0.38283 0.39127 0.40268 0.40793 0.42108 0.42572 0.44060 0.45316 0.47259 0.48188 0.48881 0.50300 0.51394 0.51567 0.52164 0.53096 0.58126 0.58876 0.61573 0.63759 0.64025 0.65336 0.71794 0.73200 0.76760 0.78590 0.80219 0.84781 0.87846 0.88060 0.90718 0.91313 0.92528 0.94154 0.94894 0.95648 0.97745 0.99693 1.02549 1.03632 1.06997 1.08129 1.10004 1.10754 1.13890 1.17618 1.20029 1.23796 1.27725 1.31315 1.36831 1.45035 1.49321 1.69439 1.91516 22.25228 22.43501 22.49079 22.53842 22.55405 22.56560 22.62834 22.65959 22.66723 22.68500 22.72773 22.75960 41.55996 52.97382 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 F O C C C C C C C C C C C C H H H H H H H H H H H -0.196598 -0.211145 -0.185875 -0.579823 0.331569 0.116615 -0.495490 -0.722890 0.330956 -0.308486 -0.330234 -0.384009 -0.393481 0.336981 0.251060 0.238985 0.240237 0.262622 0.216971 0.216708 0.252228 0.238887 0.253492 0.261226 0.259494 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 F O C C C C C C C C C C C C -0.196598 -0.211145 0.065185 -0.100601 0.331569 0.116615 -0.232869 -0.036983 0.330956 -0.069599 -0.076742 -0.122782 -0.133987 0.336981 0.00000 -8.03517098e-01 -1.06502089e+00 -1.34539311e-01 2.27329131e+02 1.43021240e+01 1.30287569e+02 -1.43436492e+00 3.75475906e+00 6.58691127e+01 -7.5592 -0.0014 -0.0011 -0.0009 2.9527 6.6915 31.6986 57.0308 84.1985 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 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 31.5630 56.9964 84.1629 114.4151 152.1760 220.7941 237.8488 271.3249 295.4552 319.6018 381.0121 408.5284 412.8290 465.1526 516.4661 546.5799 562.0113 600.2703 629.7344 678.5551 726.0815 769.8561 780.8729 815.8184 836.4037 837.4365 888.1214 910.8696 918.6041 954.8915 962.7900 981.8342 1004.4149 1026.4880 1080.6343 1109.1253 1121.7945 1159.5231 1181.3897 1195.5481 1213.9158 1225.5437 1244.2729 1270.7064 1295.4726 1298.4829 1315.0341 1376.7224 1386.6203 1415.6358 1450.0819 1473.0531 1480.8282 1497.9303 1584.2349 1600.5306 1608.1068 1622.6621 2977.4241 2982.4748 2990.3377 3031.3405 3077.9867 3091.5077 3153.8502 3155.2023 3177.6268 3179.6571 3181.9283 3.6204 4.7217 3.4541 5.2577 6.9939 1.1363 2.8523 5.9555 5.8856 6.4663 2.5332 2.9798 4.1576 3.3434 3.4276 2.5461 6.5286 5.9564 7.0130 3.2850 3.7024 2.8992 6.9955 1.2569 2.5453 2.3826 1.5725 1.6867 1.7875 1.3775 1.3666 3.4382 2.5516 1.5326 1.9056 1.3372 1.8950 1.5192 1.4559 1.8220 2.1830 1.5587 1.8561 1.8104 1.7628 1.4973 2.2936 6.3701 1.2067 3.7998 1.1199 1.0463 1.0536 2.5315 6.8337 7.2310 6.7612 9.9765 1.0596 1.0366 1.0838 1.0997 1.1004 1.0999 1.0890 1.0884 1.0965 1.0966 1.0971 0.0021 0.0090 0.0144 0.0406 0.0954 0.0326 0.0951 0.2583 0.3027 0.3892 0.2167 0.2930 0.4175 0.4262 0.5387 0.4482 1.2150 1.2645 1.6386 0.8911 1.1500 1.0124 2.5132 0.4929 1.0491 0.9845 0.7308 0.8245 0.8887 0.7400 0.7464 1.9528 1.5167 0.9515 1.3111 0.9692 1.4050 1.2034 1.1972 1.5343 1.8953 1.3793 1.6931 1.7223 1.7431 1.4874 2.3369 7.1136 1.3670 4.4865 1.3874 1.3377 1.3613 3.3467 10.1052 10.9138 10.3016 15.4770 5.5346 5.4329 5.7102 5.9536 6.1425 6.1934 6.3820 6.3841 6.5230 6.5319 6.5446 0.8140 1.6892 0.7748 2.2784 0.6312 1.0955 2.7894 3.6404 3.3755 3.3465 0.5558 0.7286 6.5691 13.6312 3.4516 4.3209 15.2361 9.5580 0.4100 0.9962 0.1612 8.0808 15.7930 0.9125 50.3751 54.7974 17.5107 2.6123 3.2765 0.1597 0.0287 1.1218 10.8839 9.4203 3.7392 10.1748 9.2917 93.4492 40.8024 82.9708 11.8234 2.8165 5.8718 44.9696 19.3412 5.1953 32.4061 21.8112 23.8889 16.7151 20.7266 15.5398 9.9829 99.3294 46.0331 239.8793 109.8366 126.2736 19.2953 35.4975 4.9346 16.4225 37.9621 14.5245 3.9940 6.2736 1.2764 5.4414 7.0750 9 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.03 -0.01 0.00 0.15 -0.01 0.03 -0.07 0.00 0.01 0.00 -0.01 0.01 0.04 -0.01 0.01 0.07 -0.01 0.00 0.09 0.08 -0.06 -0.22 -0.01 0.00 0.02 -0.02 0.01 -0.17 0.00 -0.01 0.18 -0.02 0.01 -0.19 0.00 -0.01 0.17 -0.01 0.00 -0.01 -0.10 0.13 -0.12 0.05 0.02 0.01 -0.04 0.00 0.02 -0.01 -0.01 0.16 0.17 -0.17 -0.18 0.07 -0.03 -0.34 0.07 -0.05 -0.26 -0.02 0.02 -0.31 0.01 -0.02 0.32 -0.02 0.02 -0.33 0.01 -0.02 0.30 0.03 -0.03 0.23 0.01 -0.01 0.17 0.02 0.01 0.00 0.00 0.03 -0.22 0.01 0.02 -0.16 0.01 0.00 0.04 0.01 0.01 -0.05 -0.15 -0.03 0.16 0.01 0.02 -0.16 0.00 0.01 -0.19 0.02 0.01 -0.06 0.00 0.00 -0.08 0.03 -0.01 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