Gaussian 09 GINC-KIMIK2071 CBGUSER 000265066 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1420063999999 0 1 AuxInfo=1/0/N:15,10,16,17,11,14,5,7,12,13,6,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s1s6;s2s8;s4s11;s10s14;s12;s13s16;s10;s11;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27717.inp" -scrdir="/scratch/" chk=000265066.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 15 16 16 17 12 13 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 17 15 20 17 21 22 1.3334 1.3273 1.2003 1.4061 1.0082 1.0086 1.4695 1.4302 1.3863 1.4338 1.3868 1.5153 1.3716 1.5029 1.3811 1.4043 1.0898 1.4297 1.0889 1.413 1.4143 1.4072 1.0878 1.3873 1.0927 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 1 1 6 2 2 8 4 4 11 10 10 14 12 12 17 13 13 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 6 16 16 8 17 17 11 15 15 14 20 20 17 21 21 16 22 22 117.6654 117.677 113.4059 108.33 131.809 119.861 108.8461 132.8424 118.3115 109.3473 122.2176 128.435 109.2302 119.6036 131.1661 127.3612 128.3923 104.2462 119.0189 121.474 119.5071 117.6026 121.2226 121.1711 120.2997 117.933 121.7673 120.1423 118.2748 121.5829 119.0657 120.3169 120.5054 120.7924 119.0619 120.1406 119.6938 119.9114 120.3948 119.0409 120.2677 120.6914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 1 1 6 6 2 2 8 8 4 4 11 11 12 12 21 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 1 16 1 16 3 8 3 8 14 19 14 19 3 7 3 7 2 17 2 17 14 20 14 20 4 15 4 15 17 21 17 21 16 22 16 22 10 20 10 20 13 22 13 22 -162.9319 20.8958 -21.5398 162.2879 0.0357 -179.927 179.946 -0.0167 -0.13 179.9605 179.9471 0.0377 179.8602 -0.0401 -0.238 179.8617 0.0735 -179.9196 -179.9575 0.0494 -0.0974 179.9045 179.9427 -0.0554 -179.6485 0.1686 0.2537 -179.9293 -0.0858 -179.3937 -179.9767 0.7154 179.6686 -0.1459 -0.3394 179.8461 179.9936 -0.0167 0.0023 179.992 0.4965 179.6667 -179.6011 -0.4309 -175.8242 0.3406 3.484 179.6489 -179.9702 0.0459 0.0279 -179.956 179.9784 -0.039 -0.0115 179.971 175.5623 -3.599 -0.5544 -179.7157 0.0065 -179.976 179.9904 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6130 LenP2D= 21075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.01D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00774 0.00867 0.01469 0.01611 0.01613 0.01670 0.01725 0.01787 0.01937 0.01975 0.02013 0.02021 0.02064 0.02088 0.02101 0.02111 0.02161 0.02176 0.02198 0.02209 0.04432 0.15555 0.15999 0.16000 0.16000 0.16006 0.16018 0.16047 0.20493 0.22473 0.22581 0.23730 0.24675 0.24937 0.24999 0.25000 0.25001 0.25005 0.25009 0.25066 0.29080 0.31142 0.34495 0.34721 0.34844 0.34900 0.34963 0.35122 0.36093 0.38552 0.39851 0.40064 0.41053 0.43064 0.43495 0.44874 0.45850 0.46241 0.46812 0.46949 0.47487 0.48608 0.50027 0.55039 0.59662 0.99438 RFO step: Lambda=-4.94891157D-07. 1 2 0.00046727 0.00000044 0.00011684 0.00011684 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66916 2.64409 2.37930 2.63020 1.92035 1.92041 2.78708 2.69408 2.66109 2.71218 2.64409 2.84890 2.63781 2.85250 2.64434 2.67028 2.06718 2.70602 2.07158 2.66722 2.67358 2.70121 2.07243 2.66652 2.06672 2.06520 2.11173 2.10988 2.06158 1.88814 2.31149 2.08355 1.90497 2.31347 2.06475 1.91071 2.13696 2.23552 1.89176 2.08791 2.30351 2.21733 2.23666 1.82920 2.07736 2.11067 2.09516 2.06832 2.09792 2.11695 2.08676 2.06649 2.12993 2.10314 2.05761 2.12244 2.09915 2.10554 2.07849 2.12169 2.08465 2.07685 2.08720 2.08550 2.11049 2.07414 2.09189 2.11715 3.14046 0.00124 -0.00137 -3.14059 -0.00046 3.14144 3.14128 -0.00002 0.00050 -3.14110 -3.14121 0.00037 3.14116 -0.00030 -0.00028 3.14144 0.00023 -3.14138 3.14157 -0.00004 -0.00018 3.14134 -3.14145 0.00007 3.14145 -0.00035 -0.00014 3.14125 0.00005 -3.14138 -3.14156 0.00020 3.14145 0.00006 -0.00012 -3.14150 -3.14147 -0.00004 0.00009 3.14152 -0.00021 3.14144 3.14125 -0.00028 -3.13979 -0.00053 0.00164 3.14090 3.14150 -0.00007 -0.00002 3.14159 3.14153 -0.00012 0.00009 -3.14156 3.13987 -0.00178 0.00063 -3.14103 -0.00006 3.14159 3.14151 -0.00002 -0.00014 -0.00008 0.00003 -0.00031 -0.00014 -0.00013 0.00003 -0.00002 0.00004 -0.00010 0.00007 0.00004 0.00004 0.00006 0.00007 0.00003 0.00000 0.00004 0.00000 0.00004 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00007 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00017 -0.00015 0.00026 0.00007 0.00008 -0.00003 0.00004 -0.00012 0.00009 -0.00004 0.00004 -0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00004 0.00000 0.00005 0.00003 0.00000 -0.00003 -0.00006 0.00001 0.00001 -0.00076 -0.00067 -0.00090 0.00003 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00004 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00005 -0.00006 -0.00001 0.00007 0.00001 0.00006 -0.00007 0.00003 0.00001 -0.00004 -0.00003 0.00009 -0.00006 -0.00001 0.00007 -0.00006 0.00213 0.00043 -0.00039 -0.00209 0.00035 0.00010 0.00057 0.00031 -0.00039 -0.00039 -0.00057 -0.00058 0.00024 0.00023 0.00048 0.00047 -0.00017 -0.00009 0.00004 0.00012 0.00015 0.00017 -0.00012 -0.00010 0.00016 0.00028 0.00016 0.00028 0.00008 -0.00026 0.00007 -0.00027 0.00006 -0.00006 -0.00003 -0.00015 -0.00014 -0.00005 -0.00003 0.00005 0.00010 0.00052 0.00011 0.00053 -0.00118 0.00050 -0.00083 0.00084 0.00003 0.00004 0.00001 0.00002 0.00004 0.00009 -0.00004 0.00001 0.00108 0.00066 -0.00060 -0.00102 0.00006 0.00001 0.00006 0.00001 -0.00028 -0.00015 0.00001 -0.00069 -0.00024 -0.00025 0.00009 -0.00007 0.00017 -0.00029 0.00015 0.00020 0.00008 0.00024 0.00016 0.00009 0.00000 0.00005 0.00001 0.00009 0.00011 -0.00004 0.00003 -0.00003 0.00003 0.00002 -0.00011 -0.00029 0.00040 0.00001 -0.00002 0.00001 0.00004 -0.00020 0.00016 0.00001 0.00001 -0.00002 0.00008 0.00028 -0.00036 0.00007 0.00007 -0.00014 0.00002 0.00012 -0.00014 -0.00006 0.00014 -0.00008 0.00028 0.00011 -0.00039 0.00027 0.00013 -0.00040 -0.00014 0.00000 0.00014 -0.00011 -0.00006 0.00017 0.00024 -0.00031 0.00007 0.00011 -0.00020 0.00009 -0.00044 -0.00106 0.00098 0.00036 0.00016 0.00011 -0.00015 -0.00020 -0.00014 -0.00009 0.00012 0.00017 0.00018 0.00002 -0.00015 -0.00031 -0.00011 -0.00015 -0.00007 -0.00011 0.00001 0.00009 -0.00004 0.00004 0.00013 0.00007 0.00008 0.00002 -0.00016 -0.00001 -0.00011 0.00005 -0.00003 0.00003 0.00001 0.00007 0.00001 0.00012 -0.00004 0.00007 0.00014 -0.00032 0.00030 -0.00016 -0.00047 0.00014 -0.00062 -0.00001 0.00011 0.00005 0.00002 -0.00003 0.00005 0.00006 -0.00005 -0.00005 0.00047 0.00093 -0.00014 0.00032 -0.00002 -0.00002 0.00004 0.00003 -0.00044 -0.00032 -0.00014 -0.00043 -0.00017 -0.00017 0.00007 -0.00003 0.00006 -0.00021 0.00011 0.00024 0.00003 0.00020 0.00011 0.00010 0.00001 0.00009 0.00001 0.00014 0.00013 -0.00004 0.00000 -0.00009 0.00004 0.00003 -0.00010 -0.00018 0.00028 0.00005 -0.00003 -0.00001 0.00002 -0.00015 0.00014 -0.00002 0.00003 0.00000 0.00008 0.00023 -0.00031 0.00003 0.00008 -0.00012 0.00004 0.00007 -0.00011 -0.00004 0.00015 -0.00011 0.00025 0.00009 -0.00034 0.00021 0.00012 -0.00033 -0.00012 0.00006 0.00007 -0.00008 -0.00005 0.00013 0.00021 -0.00022 0.00001 0.00010 -0.00013 0.00003 0.00169 -0.00063 0.00059 -0.00173 0.00051 0.00020 0.00042 0.00012 -0.00052 -0.00048 -0.00045 -0.00041 0.00042 0.00025 0.00032 0.00016 -0.00028 -0.00024 -0.00003 0.00001 0.00016 0.00026 -0.00016 -0.00006 0.00029 0.00034 0.00024 0.00030 -0.00008 -0.00027 -0.00003 -0.00022 0.00003 -0.00003 -0.00002 -0.00008 -0.00013 0.00007 -0.00007 0.00012 0.00025 0.00021 0.00041 0.00037 -0.00164 0.00064 -0.00145 0.00083 0.00013 0.00009 0.00003 -0.00001 0.00010 0.00015 -0.00009 -0.00004 0.00156 0.00159 -0.00074 -0.00070 0.00004 -0.00001 0.00009 0.00004 2.66872 2.64377 2.37916 2.62977 1.92018 1.92023 2.78715 2.69405 2.66115 2.71197 2.64420 2.84914 2.63784 2.85270 2.64445 2.67039 2.06720 2.70610 2.07159 2.66735 2.67371 2.70117 2.07244 2.66643 2.06676 2.06524 2.11164 2.10969 2.06185 1.88819 2.31146 2.08354 1.90498 2.31332 2.06489 1.91068 2.13699 2.23551 1.89184 2.08814 2.30320 2.21736 2.23674 1.82908 2.07740 2.11074 2.09505 2.06828 2.09807 2.11684 2.08701 2.06658 2.12959 2.10335 2.05773 2.12211 2.09902 2.10560 2.07856 2.12161 2.08460 2.07698 2.08741 2.08528 2.11050 2.07424 2.09176 2.11718 -3.14104 0.00061 -0.00078 3.14087 0.00005 -3.14155 -3.14149 0.00010 -0.00003 -3.14158 3.14152 -0.00004 3.14157 -0.00005 0.00004 -3.14158 -0.00005 3.14156 3.14154 -0.00003 -0.00002 -3.14158 3.14157 0.00001 -3.14145 0.00000 0.00011 3.14155 -0.00004 3.14153 -3.14159 -0.00002 3.14148 0.00003 -0.00014 -3.14158 3.14158 0.00002 0.00001 -3.14154 0.00003 -3.14153 -3.14153 0.00009 -3.14143 0.00011 0.00019 -3.14146 -3.14155 0.00002 0.00001 3.14157 -3.14156 0.00003 0.00000 3.14159 3.14143 -0.00019 -0.00011 3.14146 -0.00002 3.14158 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000044 0.002561 0.000467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.609268e-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 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 15 16 16 17 12 13 9 14 23 24 6 7 10 8 12 9 11 9 13 15 18 14 19 16 17 15 20 17 21 22 1.4125 1.3992 1.2591 1.3918 1.0162 1.0162 1.4749 1.4256 1.4082 1.4352 1.3992 1.5076 1.3959 1.5095 1.3993 1.4131 1.0939 1.432 1.0962 1.4114 1.4148 1.4294 1.0967 1.4111 1.0937 1.0929 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 15 7 7 14 1 1 6 2 2 8 4 4 11 10 10 14 12 12 17 13 13 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 15 18 18 14 19 19 6 16 16 8 17 17 11 15 15 14 20 20 17 21 21 16 22 22 120.9934 120.887 118.1196 108.1827 132.4385 119.3788 109.1465 132.5521 118.3014 109.4755 122.4389 128.0856 108.39 119.6284 131.9816 127.0436 128.1512 104.8053 119.0239 120.9325 120.0436 118.506 120.2017 121.2923 119.5625 118.4013 122.0362 120.5011 117.8923 121.6067 120.2724 120.6387 119.0889 121.5636 119.4418 118.9946 119.5877 119.4902 120.9221 118.8396 119.8566 121.3038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 1 1 6 6 2 2 8 8 4 4 11 11 12 12 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 15 18 15 18 9 13 9 13 1 16 1 16 3 8 3 8 14 19 14 19 3 7 3 7 2 17 2 17 14 20 14 20 4 15 4 15 17 21 17 21 16 22 16 22 10 20 10 20 13 22 13 -180.0649 0.0712 -0.0787 180.0574 -0.0262 -180.009 -180.0182 -0.0009 0.0285 -179.9719 180.0217 0.0212 179.975 -0.0173 -0.0162 -180.0085 0.0134 180.012 179.9989 -0.0024 -0.0104 -180.0143 180.0082 0.0043 -180.0083 -0.02 -0.0078 179.9805 0.0026 180.0119 -179.9979 0.0114 179.9917 0.0036 -0.0067 -179.9948 180.0068 -0.0023 0.0051 -180.0041 -0.0122 -180.0085 -180.0198 -0.0161 -179.8965 -0.0305 0.0941 -180.0399 -180.0052 -0.0041 -0.0013 179.9997 -180.0036 -0.0068 0.0053 180.0021 179.9014 -0.1022 0.0359 180.0323 -0.0034 179.9998 -180.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1420063999999 AuxInfo=1/0/N:15,10,16,17,11,14,5,7,12,13,6,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s1s6;s2s8;s4s11;s10s14;s12;s13s16;s10;s11;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.433922 0.000000 5.917674 3.050229 0.000000 6.915341 8.068952 5.481646 0.000000 3.059623 4.704421 3.562330 4.201316 0.000000 2.359466 3.650840 3.558957 5.644227 1.469463 0.000000 4.410759 4.443910 2.438051 3.677094 1.430172 2.350865 0.000000 3.651049 2.347432 2.437202 6.048509 2.361396 1.433775 2.382385 0.000000 4.751333 3.036983 1.200254 5.038686 2.403628 2.394565 1.515295 1.502920 0.000000 3.207596 6.072214 4.815065 3.726907 1.386252 2.607108 2.437485 3.724785 3.715373 0.000000 5.507455 5.636206 3.098624 2.444281 2.453227 3.662336 1.371604 3.728518 2.600265 2.851942 0.000000 1.333437 4.101028 4.800494 6.793069 2.617977 1.386769 3.718894 2.421738 3.695835 3.336630 4.989687 0.000000 4.106914 1.327336 3.159005 7.422070 3.664404 2.433039 3.748067 1.381128 2.626586 4.976574 5.071261 2.773817 0.000000 5.573487 6.839516 4.502992 1.406078 2.797115 4.242872 2.396395 4.719632 3.857272 2.444422 1.429744 5.393945 6.100274 0.000000 4.595985 7.011840 5.187866 2.440212 2.404640 3.831739 2.779568 4.709997 4.277557 1.404263 2.463084 4.715207 6.052460 1.407155 0.000000 2.353659 3.612844 5.218057 8.071617 3.871530 2.445977 4.740833 2.811306 4.298340 4.732006 6.087386 1.412968 2.414491 6.667995 6.092703 0.000000 3.620025 2.353818 4.554032 8.348828 4.280063 2.830417 4.757558 2.440017 3.890613 5.409037 6.126093 2.421416 1.414272 6.970657 6.662021 1.387333 0.000000 2.645260 6.578953 5.723358 4.597522 2.164903 2.939534 3.438361 4.273168 4.567978 1.089773 3.941642 3.203627 5.370259 3.425843 2.160330 4.606436 5.527364 0.000000 6.500876 5.837462 2.947780 2.693696 3.444783 4.496049 2.148357 4.264201 2.889376 3.940817 1.088912 5.867230 5.508520 2.200352 3.453759 6.849759 6.704202 5.030512 0.000000 5.102093 8.056648 6.270707 2.677943 3.386104 4.743284 3.867366 5.733394 5.363755 2.153925 3.449338 5.456260 7.050347 2.168109 1.087827 6.863771 7.559521 2.469437 4.355783 0.000000 2.592802 4.506078 6.307150 8.967010 4.781009 3.427214 5.764473 3.903980 5.388713 5.466374 7.089540 2.174938 3.412882 7.566926 6.861935 1.092720 2.157024 5.151452 7.893306 7.535260 0.000000 4.508666 2.602717 5.297498 9.408903 5.368204 3.921127 5.785591 3.422068 4.795271 6.496091 7.145482 3.417540 2.178287 8.039165 7.752644 2.158503 1.090736 6.580333 7.661140 8.647850 2.496933 0.000000 7.224452 8.896612 6.407734 1.008246 4.761415 6.229246 4.461880 6.789200 5.889066 4.026154 3.330382 7.270700 8.169875 2.076074 2.631719 8.606860 9.005862 4.729157 3.667558 2.454971 9.438522 10.082554 0.000000 7.638732 8.190596 5.395714 1.008555 4.768195 6.148963 3.978139 6.347979 5.165664 4.510354 2.623627 7.385059 7.689224 2.076444 3.319897 8.594265 8.731539 5.450696 2.460387 3.648857 9.543038 9.760766 1.685714 0.000000 0.8400369 0.3536405 0.2489114 -9.99894 -9.99744 -9.96630 -9.93833 -9.93410 -9.92768 -9.92544 -9.92127 -9.91886 -9.91806 -9.91794 -9.91506 -1.15173 -1.15036 -0.99276 -0.86175 -0.82850 -0.78995 -0.74137 -0.70665 -0.69628 -0.66930 -0.62715 -0.59709 -0.56862 -0.55078 -0.53225 -0.49688 -0.49349 -0.49088 -0.47388 -0.46438 -0.43380 -0.42931 -0.41925 -0.41641 -0.40978 -0.40134 -0.39095 -0.38989 -0.38420 -0.37475 -0.35437 -0.34881 -0.33471 -0.32482 -0.32290 -0.31516 -0.29661 -0.25176 -0.24576 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22.78190 22.81212 31.48156 41.55271 52.97173 53.01018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29428 -24.29040 -18.76592 -14.02171 -10.00389 -9.99894 -9.99744 -9.96630 -9.93833 -9.93410 -9.92768 -9.92544 -9.92127 -9.91886 -9.91806 -9.91794 -9.91506 -1.15173 -1.15036 -0.99276 -0.86175 -0.82850 -0.78995 -0.74137 -0.70665 -0.69628 -0.66930 -0.62715 -0.59709 -0.56862 -0.55078 -0.53225 -0.49688 -0.49349 -0.49088 -0.47388 -0.46438 -0.43380 -0.42931 -0.41925 -0.41641 -0.40978 -0.40134 -0.39095 -0.38989 -0.38420 -0.37475 -0.35437 -0.34881 -0.33471 -0.32482 -0.32290 -0.31516 -0.29661 -0.25176 -0.24576 -0.22812 -0.21253 -0.18484 -0.11667 -0.06481 -0.03932 -0.00963 0.01578 0.04998 0.06376 0.06957 0.09633 0.10020 0.11007 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0.81066 0.19494 -0.46266 -0.50592 0.27201 0.23098 -0.01962 0.87885 -0.05139 0.41520 0.12595 0.05491 0.08774 0.24735 -0.10493 0.03494 -0.05135 -0.13948 -0.19500 0.03616 0.29616 -0.51013 -0.13153 0.01895 -0.01716 -0.03137 0.03198 -0.03952 0.00746 0.03684 0.01123 -0.01426 -0.00200 0.00780 -0.00834 -0.01379 0.00469 0.01185 -0.02470 0.01428 -0.00040 0.00118 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13091 0.86137 1.02265 0.90681 1.40289 1.15272 1.39485 0.47416 0.32702 0.49388 1.13092 0.86135 1.02565 0.90414 1.39738 1.16423 1.38561 0.45879 0.32559 0.48673 1.13244 0.85918 0.97693 0.83746 1.35170 1.10079 0.95284 0.38451 0.17948 0.32707 1.15913 0.83124 0.82363 0.77593 0.94904 0.98415 1.20057 0.18569 0.17955 0.55532 1.17424 0.81378 0.74850 0.41830 0.89945 0.92787 0.81635 -0.12474 -0.22042 0.22225 1.17428 0.81373 0.75090 0.44777 0.92519 0.92049 0.78887 -0.07713 -0.08577 0.23630 1.17432 0.81368 0.75064 0.46646 0.93038 0.91227 0.78112 -0.05194 -0.22915 0.23055 1.17423 0.81376 0.74416 0.47170 0.91751 0.90922 0.82382 0.02208 -0.11332 0.26013 1.17452 0.81362 0.79201 0.28977 0.92673 0.88800 0.70025 0.38763 0.10112 0.15755 1.17435 0.81399 0.75194 0.55100 0.92281 0.95852 0.75017 0.05655 0.18218 0.22819 1.17427 0.81397 0.74419 0.59905 0.92847 0.94039 0.78417 0.17966 0.20725 0.23036 1.17434 0.81386 0.77559 0.27471 0.95193 0.73120 0.87037 -0.01680 0.04091 0.18184 1.17439 0.81380 0.78154 0.28194 0.95728 0.74886 0.83367 -0.01021 0.04929 0.16536 1.17443 0.81405 0.76961 0.31819 0.83565 0.94737 0.77727 -0.06762 -0.20695 0.18703 1.17430 0.81411 0.74684 0.52874 0.93113 0.90981 0.80341 0.16727 0.07637 0.26040 1.17435 0.81409 0.75397 0.53094 0.91574 0.94796 0.76905 0.06516 0.10857 0.24624 1.17431 0.81414 0.74965 0.53287 0.94417 0.90773 0.79471 0.16000 0.03096 0.25477 0.51617 0.21453 0.51430 0.20847 0.51774 0.24843 0.50991 0.23379 0.51022 0.22862 0.50371 0.20064 0.50303 0.19700 3.2105 2.9193 0.8908 4.4298 -61.1876 -104.3013 -98.6807 -6.8395 4.9251 -0.5205 26.8689 -16.2448 -10.6242 -6.8395 4.9251 -0.5205 77.4007 30.5304 3.7456 24.9681 13.1400 28.0352 -15.6125 -5.0167 1.3209 -2.7972 -2587.7646 -1495.7954 -102.2086 -92.0957 157.1996 -12.2065 -2.6074 18.9660 -2.0530 -737.9375 -687.7322 -245.3262 -14.1330 7.2759 11.9989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1420063999999 AuxInfo=1/0/N:15,10,16,17,11,14,5,7,12,13,6,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s1s6;s2s8;s4s11;s10s14;s12;s13s16;s10;s11;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.601586 0.000000 6.040644 3.125432 0.000000 6.960522 8.172229 5.509011 0.000000 3.096712 4.795847 3.610142 4.236303 0.000000 2.429586 3.736949 3.611086 5.683357 1.474860 0.000000 4.452387 4.526633 2.478908 3.706390 1.425645 2.349451 0.000000 3.730997 2.429679 2.492360 6.088168 2.371415 1.435224 2.390463 0.000000 4.812575 3.120284 1.259070 5.054975 2.395491 2.388587 1.507570 1.509480 0.000000 3.226943 6.187547 4.874386 3.748671 1.408188 2.638400 2.446470 3.757959 3.724748 0.000000 5.560302 5.731161 3.128490 2.448916 2.473014 3.686987 1.395868 3.758968 2.611001 2.865638 0.000000 1.412459 4.189415 4.866606 6.842301 2.631355 1.399193 3.728645 2.433471 3.705175 3.371331 5.024500 0.000000 4.202759 1.399191 3.223641 7.479855 3.691366 2.450247 3.775120 1.399323 2.657512 5.026825 5.120068 2.790426 0.000000 5.635877 6.954289 4.541383 1.391841 2.844524 4.293859 2.430401 4.768578 3.877253 2.480831 1.431962 5.455420 6.167286 0.000000 4.621785 7.123428 5.233608 2.451179 2.431163 3.865631 2.793166 4.744397 4.285715 1.413053 2.466577 4.756551 6.105051 1.429421 0.000000 2.425624 3.698198 5.291814 8.122127 3.886477 2.458663 4.756089 2.829144 4.319595 4.766479 6.127067 1.411430 2.432830 6.730303 6.133855 0.000000 3.718434 2.410707 4.619453 8.407694 4.306497 2.850650 4.781129 2.456597 3.916696 5.459731 6.173368 2.439254 1.414795 7.040392 6.716147 1.411059 0.000000 2.640191 6.694650 5.786975 4.626548 2.182491 2.969517 3.447228 4.304260 4.577716 1.093906 3.959504 3.235674 5.417152 3.467728 2.177414 4.636183 5.575888 0.000000 6.556303 5.901999 2.940010 2.715981 3.461264 4.510739 2.165571 4.278788 2.887174 3.961682 1.096234 5.894177 5.539440 2.209735 3.471031 6.879643 6.735379 5.055581 0.000000 5.130478 8.181133 6.323380 2.680940 3.424224 4.791464 3.889814 5.779843 5.381233 2.173219 3.456483 5.513086 7.115546 2.183049 1.096684 6.919392 7.628404 2.499803 4.376851 0.000000 2.637685 4.591346 6.382687 9.011671 4.790819 3.437786 5.776028 3.922638 5.409799 5.491954 7.124700 2.169795 3.434149 7.623851 6.895538 1.093663 2.184772 5.171085 7.920819 7.583152 0.000000 4.610450 2.629324 5.357893 9.468096 5.396356 3.943413 5.810077 3.438862 4.823107 6.549388 7.192981 3.439530 2.176109 8.109209 7.808758 2.188125 1.092859 6.632724 7.690840 8.719420 2.540889 0.000000 7.289408 9.045643 6.480664 1.016205 4.832775 6.306561 4.530117 6.869914 5.946836 4.074364 3.375888 7.354768 8.269098 2.103937 2.667821 8.692824 9.104782 4.779644 3.729499 2.463260 9.516009 10.182719 0.000000 7.733901 8.312118 5.432629 1.016235 4.843098 6.225427 4.043401 6.419368 5.210929 4.577839 2.660490 7.474443 7.777042 2.102891 3.376157 8.684038 8.823643 5.525513 2.496306 3.694535 9.629144 9.851433 1.743233 0.000000 0.8123115 0.3473792 0.2433236 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= 178 178 179 179 179 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6114 LenP2D= 20943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -828.031594641489 -828.107295015360 -0.075700373871 -828.184944061562 -0.077649046202 -827.687117553175 0.497826508387 -828.201466769488 -0.514349216312 -828.252215176556 -0.050748407069 -828.253193028404 -0.000977851848 -828.253370343675 -0.000177315271 -828.253386864770 -0.000016521095 -828.253390154806 -0.000003290036 -828.253403189418 -0.000013034612 -828.253403193472 -0.000000004054 -828.253403315184 -0.000000121712 -828.253403405235 -0.000000090051 -828.253403418589 -0.000000013353 -828.253403418850 -0.000000000261 -828.253403418916 -0.000000000065 -828.253403418927 -0.000000000012 -828.253403419 18 8.253234509022e+02 -4.171792057849e+03 1.402396640836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26312008e+00 1.14852351e+00 3.50477940e-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 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020242683 0.057482719 0.000046876 -0.022284059 -0.054332576 -0.000022318 -0.001016158 -0.089603593 0.000116828 -0.008412882 0.002260736 0.006999070 -0.009612024 -0.011234979 -0.000184655 0.001779236 -0.012441061 -0.000113037 -0.019569043 0.007444426 0.000783345 0.008589204 0.010921687 -0.000127126 0.005106377 0.083322517 0.000016480 0.003445464 0.012595204 0.000727941 0.013974815 0.001351925 -0.000089544 -0.020654286 -0.038781195 -0.000012593 0.005712466 0.039307521 0.000107637 0.014563486 -0.012942030 -0.005259779 -0.000932037 0.005449733 -0.000038106 0.002243653 0.009672989 0.000028824 -0.006800656 -0.009141174 -0.000010944 -0.001439762 0.002637397 0.000143690 0.001268010 -0.004637055 -0.000191970 0.004984328 0.002957894 -0.000258708 0.000966794 0.001902654 0.000006087 -0.001416340 -0.002177419 0.000011684 0.007460031 0.009649195 -0.001383573 0.001800701 -0.011665514 -0.001296109 0.089603593 0.019792780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.270801276697 -828.270845204793 -0.000043928095 -828.270828923942 0.000016280851 -828.270849216257 -0.000020292315 -828.270849981441 -0.000000765183 -828.270850030833 -0.000000049392 -828.270850039283 -0.000000008450 -828.270850039673 -0.000000000389 -828.270850039678 -0.000000000005 -828.270850039704 -0.000000000026 -828.270850040 10 8.243849262940e+02 -4.143879921211e+03 1.389097691499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02531 0.91731 1.39120 1.12745 1.39743 0.48401 0.35904 0.50676 1.13099 0.86130 1.02852 0.91344 1.38683 1.13874 1.38875 0.46834 0.35364 0.49835 1.13256 0.85910 0.98142 0.86303 1.35257 1.06016 0.94428 0.40159 0.20492 0.33977 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0.54084 0.91359 0.94096 0.76490 0.06104 0.11057 0.24553 1.17433 0.81415 0.74987 0.54288 0.94459 0.89537 0.79195 0.15230 0.03382 0.25551 0.51332 0.21733 0.51094 0.21498 0.51414 0.26106 0.50833 0.23255 0.50804 0.22821 0.49423 0.19244 0.49365 0.18824 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 F F O N C C C C C C C C C C C C C H H H H H H H -0.200831 -0.168901 -0.139381 -0.694624 0.314021 0.138158 0.236620 0.030066 -0.243162 -0.379457 -0.623253 0.183473 0.185464 0.541592 -0.427357 -0.320166 -0.354786 0.269344 0.274083 0.224791 0.259123 0.263744 0.313332 0.318108 0.00000 1.59892364e+00 1.19921693e+00 -5.97419997e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0641 3.0481 -0.0015 5.0801 -56.5553 -106.7207 -99.2411 -7.9740 -0.0119 -0.0036 30.9504 -19.2150 -11.7354 -7.9740 -0.0119 -0.0036 108.0184 30.8606 -0.0473 30.2859 14.0753 -0.0775 -14.5505 -4.8257 -0.0145 0.0037 -2457.6074 -1561.3215 -102.2572 -123.2714 -0.4716 -20.9775 -0.1480 -0.0491 -0.1041 -751.9749 -699.2404 -254.2393 -0.0162 -0.0437 10.1212 0 -828.27085 7.428E-9 9.107E-5 23.010845,-14.285881,-8.724964,-5.9284862,-0.0088394,-0.0026831 C01 [X(C13H7F2N1O1)] 1.5989236 1.1992169 -0.0005974 @ -0.000053397 -0.000129569 0.000002158 0.000017362 0.000083333 -0.000005954 -0.000003571 -0.000028742 -0.000008675 -0.000083807 0.000016452 0.000084139 -0.000003690 -0.000042090 0.000023120 -0.000067545 -0.000206035 -0.000043635 0.000002199 0.000081836 0.000008405 0.000058093 0.000272953 -0.000001496 -0.000013001 -0.000072080 0.000033618 -0.000014426 0.000020062 0.000036837 -0.000001149 -0.000064466 0.000040546 0.000097521 0.000301773 -0.000003398 -0.000083342 -0.000240077 0.000016659 0.000317839 -0.000057958 -0.000243521 0.000050064 0.000008452 0.000058996 -0.000028601 -0.000113613 0.000001597 0.000017902 0.000109558 -0.000006416 0.000011875 0.000004784 -0.000005034 0.000011757 -0.000002721 -0.000000263 -0.000004198 0.000005032 -0.000004289 0.000007566 0.000027906 0.000001102 -0.000009975 -0.000007584 0.000001265 -0.000130437 -0.000071304 0.000007106 -0.000095040 0.000104098 0.000007134 224.1420063999999 AuxInfo=1/0/N:15,10,16,17,11,14,5,7,12,13,6,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s1s6;s2s8;s4s11;s10s14;s12;s13s16;s10;s11;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000265066 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7F2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1420063999999 0 1 AuxInfo=1/0/N:15,10,16,17,11,14,5,7,12,13,6,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s1s6;s2s8;s4s11;s10s14;s12;s13s16;s10;s11;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17480.inp" -scrdir="/scratch/" chk=000265066-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000320 0.000091 0.002264 0.000602 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.907545e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.1264728710 184 436 184 59 59 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 24 24 24 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 0 224.1420063999999 AuxInfo=1/0/N:15,10,16,17,11,14,5,7,12,13,6,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s1s6;s2s8;s4s11;s10s14;s12;s13s16;s10;s11;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.601586 0.000000 6.040644 3.125433 0.000000 6.960522 8.172228 5.509010 0.000000 3.096713 4.795846 3.610141 4.236302 0.000000 2.429586 3.736949 3.611085 5.683357 1.474860 0.000000 4.452387 4.526633 2.478908 3.706389 1.425645 2.349451 0.000000 3.730997 2.429679 2.492361 6.088168 2.371414 1.435224 2.390463 0.000000 4.812575 3.120284 1.259070 5.054975 2.395490 2.388587 1.507571 1.509480 0.000000 3.226943 6.187547 4.874386 3.748670 1.408188 2.638401 2.446470 3.757959 3.724748 0.000000 5.560302 5.731161 3.128490 2.448915 2.473014 3.686987 1.395868 3.758968 2.611002 2.865638 0.000000 1.412459 4.189415 4.866606 6.842300 2.631355 1.399193 3.728645 2.433471 3.705175 3.371332 5.024500 0.000000 4.202759 1.399191 3.223641 7.479855 3.691365 2.450247 3.775120 1.399323 2.657511 5.026825 5.120068 2.790426 0.000000 5.635877 6.954289 4.541382 1.391841 2.844524 4.293859 2.430401 4.768578 3.877253 2.480831 1.431962 5.455420 6.167286 0.000000 4.621786 7.123428 5.233608 2.451179 2.431163 3.865631 2.793166 4.744397 4.285715 1.413053 2.466577 4.756551 6.105051 1.429421 0.000000 2.425624 3.698197 5.291813 8.122126 3.886477 2.458662 4.756088 2.829143 4.319594 4.766478 6.127066 1.411429 2.432829 6.730303 6.133855 0.000000 3.718434 2.410707 4.619453 8.407694 4.306497 2.850650 4.781129 2.456597 3.916696 5.459732 6.173368 2.439254 1.414795 7.040392 6.716147 1.411059 0.000000 2.640190 6.694649 5.786975 4.626548 2.182491 2.969517 3.447228 4.304259 4.577716 1.093906 3.959504 3.235674 5.417152 3.467728 2.177415 4.636182 5.575888 0.000000 6.556304 5.901999 2.940010 2.715980 3.461264 4.510739 2.165571 4.278788 2.887175 3.961682 1.096235 5.894177 5.539441 2.209736 3.471032 6.879642 6.735380 5.055581 0.000000 5.130478 8.181133 6.323379 2.680940 3.424224 4.791464 3.889813 5.779843 5.381233 2.173219 3.456483 5.513086 7.115545 2.183048 1.096684 6.919391 7.628404 2.499803 4.376851 0.000000 2.637684 4.591346 6.382687 9.011671 4.790819 3.437786 5.776028 3.922638 5.409799 5.491954 7.124701 2.169795 3.434148 7.623851 6.895538 1.093664 2.184772 5.171084 7.920820 7.583151 0.000000 4.610450 2.629323 5.357894 9.468095 5.396356 3.943413 5.810077 3.438862 4.823106 6.549388 7.192981 3.439530 2.176109 8.109209 7.808758 2.188125 1.092859 6.632724 7.690841 8.719419 2.540889 0.000000 7.289408 9.045643 6.480663 1.016205 4.832775 6.306562 4.530117 6.869914 5.946836 4.074364 3.375888 7.354768 8.269098 2.103937 2.667821 8.692824 9.104782 4.779644 3.729499 2.463261 9.516009 10.182719 0.000000 7.733902 8.312118 5.432628 1.016236 4.843098 6.225427 4.043401 6.419368 5.210930 4.577839 2.660489 7.474443 7.777042 2.102891 3.376157 8.684038 8.823643 5.525514 2.496306 3.694535 9.629144 9.851433 1.743233 0.000000 C13H7F2NO 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 0 224.1420063999999 AuxInfo=1/0/N:15,10,16,17,11,14,5,7,12,13,6,8,9,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s5;s7;s1s6;s2s8;s4s11;s10s14;s12;s13s16;s10;s11;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8123116 0.3473792 0.2433236 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= 6786 NPrTT= 35889 LenC2= 6114 LenP2D= 20943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -828.057386851475 -828.125756163772 -0.068369312297 -828.174902965353 -0.049146801580 -827.779688512720 0.395214452633 -828.237618954633 -0.457930441914 -828.270191639772 -0.032572685138 -828.270733593976 -0.000541954204 -828.270815250191 -0.000081656215 -828.270837149230 -0.000021899039 -828.270840363030 -0.000003213800 -828.270849149528 -0.000008786498 -828.270848996931 0.000000152598 -828.270849304704 -0.000000307773 -828.270849351583 -0.000000046879 -828.270849370826 -0.000000019243 -828.270849371347 -0.000000000521 -828.270849371354 -0.000000000007 -828.270849371378 -0.000000000024 -828.270849371381 -0.000000000003 -828.270849371 19 8.243849289653e+02 -4.143879971953e+03 1.389097720745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 1.18D+03 2.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.48D+02 1.99D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 1.09D+00 9.63D-02. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 7.70D-04 2.75D-03. 66 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 2.24D-07 4.27D-05. 18 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 2.07D-11 5.53D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 4.34D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.396 8.475 166.657 0.003 -0.013 57.171 606.141 27.454 420.871 0.035 -0.034 84.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212.300S Mon Mar 5 16:24:30 2018 -24.28636 -24.28270 -18.76623 -14.02890 -10.00903 -10.00351 -10.00108 -9.97399 -9.94739 -9.94225 -9.93630 -9.93549 -9.92589 -9.92425 -9.92384 -9.92324 -9.92120 -1.11375 -1.11347 -0.95839 -0.86215 -0.83003 -0.78887 -0.74126 -0.70666 -0.69613 -0.67028 -0.62745 -0.59639 -0.56781 -0.54803 -0.53045 -0.49589 -0.49232 -0.48549 -0.46641 -0.46261 -0.43225 -0.41788 -0.41754 -0.40899 -0.39811 -0.39376 -0.38628 -0.38096 -0.37985 -0.37004 -0.35119 -0.34940 -0.33266 -0.32199 -0.32111 -0.31654 -0.29823 -0.25366 -0.24406 -0.23440 -0.21246 -0.18647 -0.12546 -0.06948 -0.04621 -0.01564 0.00888 0.03124 0.03859 0.04406 0.08763 0.09598 0.09985 0.12099 0.12485 0.13153 0.13675 0.14704 0.15320 0.16896 0.18398 0.18912 0.20400 0.21397 0.21786 0.24058 0.24950 0.25391 0.26070 0.26799 0.27382 0.27860 0.28716 0.28831 0.30813 0.31440 0.32151 0.32834 0.32873 0.33851 0.35548 0.36001 0.36810 0.37067 0.37281 0.38207 0.38513 0.38567 0.38942 0.39369 0.40496 0.43136 0.43255 0.43986 0.44436 0.45363 0.46516 0.46530 0.47913 0.51125 0.52293 0.52880 0.54590 0.54948 0.56113 0.56949 0.58348 0.60513 0.62666 0.63812 0.66346 0.66998 0.71935 0.75456 0.76922 0.77225 0.78576 0.82177 0.82782 0.83660 0.89175 0.90444 0.90690 0.91734 0.92777 0.93213 0.94922 0.96336 0.97286 1.00386 1.01698 1.02896 1.03897 1.06223 1.07534 1.12211 1.14637 1.15442 1.16556 1.18272 1.21933 1.22557 1.24497 1.33301 1.37360 1.39626 1.43764 1.70436 1.89317 1.97515 22.20297 22.42307 22.50536 22.51906 22.56895 22.57599 22.61101 22.64537 22.67824 22.71056 22.71797 22.76635 22.79908 31.47463 41.54759 52.96952 52.99945 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 F F O N C C C C C C C C C C C C C H H H H H H H -0.200831 -0.168901 -0.139381 -0.694625 0.314028 0.138160 0.236626 0.030058 -0.243159 -0.379465 -0.623254 0.183471 0.185469 0.541592 -0.427359 -0.320166 -0.354786 0.269344 0.274083 0.224791 0.259123 0.263744 0.313332 0.318108 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 15 16 17 F F O N C C C C C C C C C C C C C -0.200831 -0.168901 -0.139381 -0.063184 0.314028 0.138160 0.236626 0.030058 -0.243159 -0.110121 -0.349171 0.183471 0.185469 0.541592 -0.202569 -0.061043 -0.091042 0.00000 -1.59777449e+00 1.20074829e+00 5.98012431e-04 2.79395529e+02 8.47530198e+00 1.66656913e+02 2.52808093e-03 -1.25135860e-02 5.71707464e+01 -6.9718 -0.0008 -0.0007 0.0003 1.6668 9.1010 65.4481 93.2354 134.1556 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 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 65.4432 93.2333 134.1495 136.9865 146.7707 201.0664 236.7253 259.0911 332.1272 337.9968 367.8575 370.0232 398.9155 419.2603 420.7752 422.2284 458.6064 474.9044 524.7242 557.5256 566.6122 596.9552 611.9056 669.4401 686.0805 700.0561 757.0174 799.2868 799.3721 819.4589 833.2142 844.7857 910.9637 915.4628 924.7036 958.8545 965.5446 1028.6958 1088.4619 1103.1115 1146.1911 1174.9216 1190.8441 1205.0811 1243.8517 1280.2244 1327.7590 1351.1569 1375.9637 1429.4169 1461.5965 1480.2434 1503.3050 1585.8908 1600.0658 1608.0314 1637.1796 1642.8616 1648.7703 3129.0623 3135.3247 3166.9546 3170.2871 3190.5559 3560.1414 3699.6626 7.5831 5.5776 7.7901 7.5357 7.1456 5.3042 10.8142 9.0283 5.7848 8.0656 6.1025 4.3836 1.0707 8.4875 2.7997 1.2611 8.6075 4.7944 5.7160 6.5598 4.1561 3.6377 6.3195 7.7353 4.2084 7.6119 5.6019 8.4411 1.6148 3.3791 1.5039 8.5038 1.8915 4.0842 1.3437 1.3769 4.2213 1.5645 1.9698 2.7000 1.3991 2.1140 3.0234 3.4201 1.8311 2.3951 2.6443 4.4185 8.2262 3.6850 3.8560 6.0176 4.2822 8.1032 7.9621 9.4569 3.6499 5.8526 1.5989 1.0894 1.0924 1.0955 1.0888 1.0975 1.0452 1.1040 0.0191 0.0286 0.0826 0.0833 0.0907 0.1263 0.3571 0.3571 0.3760 0.5429 0.4865 0.3536 0.1004 0.8790 0.2921 0.1325 1.0666 0.6371 0.9273 1.2014 0.7862 0.7638 1.3941 2.0425 1.1671 2.1979 1.8915 3.1773 0.6079 1.3369 0.6152 3.5757 0.9248 2.0167 0.6769 0.7459 2.3187 0.9754 1.3750 1.9357 1.0830 1.7193 2.5261 2.9263 1.6692 2.3129 2.7466 4.7526 9.1762 4.4361 4.8533 7.7686 5.7018 12.0075 12.0103 14.4075 5.7640 9.3068 2.5610 6.2845 6.3272 6.4738 6.4473 6.5822 7.8049 8.9035 5.7530 0.2967 2.0486 1.2908 0.7488 0.8617 0.7263 3.6294 1.3883 0.1049 0.7167 4.3811 0.1568 1.8377 8.9086 318.4138 1.2902 1.9417 1.7682 0.3163 0.0079 11.4291 4.9840 13.6032 0.9120 6.1357 0.8453 24.3050 32.3438 41.0342 44.1367 43.8595 20.2773 6.7681 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