Gaussian 09 GINC-KIMIK2028 CBGUSER 000251985 EM64L-G09RevD.01 8-Feb-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 325.0684031999998 0 1 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,8,6,9,7,16,13,10,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s8;s3s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23913.inp" -scrdir="/scratch/" chk=000251985.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 000251985 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 79 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 19 20 20 20 16 18 10 19 13 19 26 7 8 12 10 11 9 14 10 15 13 21 16 22 16 17 23 18 24 18 25 20 27 28 29 1.9024 1.3342 1.1999 1.2114 1.4181 1.4241 1.0284 1.4319 1.4741 1.3821 1.5134 1.3729 1.4305 1.385 1.5101 1.3782 1.4267 1.1011 1.4053 1.0902 1.4052 1.4099 1.0886 1.4128 1.0916 1.3918 1.0909 1.5007 1.0989 1.1047 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 13 13 19 7 7 8 6 6 10 6 6 9 8 8 10 3 3 7 7 7 13 6 6 16 5 5 11 8 8 17 9 9 18 1 1 12 14 14 18 2 2 15 4 4 5 19 19 19 27 27 28 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 18 18 18 19 19 19 20 20 20 20 20 20 19 26 26 8 12 12 10 11 11 9 14 14 10 15 15 7 9 9 13 21 21 16 22 22 11 16 16 17 23 23 18 24 24 12 13 13 18 25 25 15 17 17 5 20 20 27 28 29 28 29 29 125.2201 117.4698 117.3102 108.8005 120.2547 130.9448 108.9914 122.2903 128.7183 108.4673 130.7681 120.7646 109.3586 121.6746 128.9668 127.9248 127.693 104.3822 117.9198 121.3381 120.7422 117.6006 121.6766 120.7228 122.8112 118.0098 119.1791 118.6678 121.3599 119.9723 116.053 121.9217 122.0253 119.5623 117.6821 122.7556 119.0606 119.8863 121.0531 117.7296 118.4911 123.7793 122.3082 124.4212 113.2707 112.7159 109.7017 112.7194 106.6821 107.9916 106.6812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 19 19 26 26 13 13 26 26 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 10 10 7 7 21 21 6 6 22 22 5 5 11 11 8 8 23 23 9 9 24 24 14 14 25 25 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 11 16 11 16 4 20 4 20 10 11 10 11 9 14 9 14 16 22 16 22 3 9 3 9 13 21 13 21 10 15 10 15 17 23 17 23 3 7 3 7 18 24 18 24 5 16 5 16 1 13 1 13 1 12 1 12 18 25 18 25 2 17 2 17 2 15 2 15 27 28 29 27 28 29 -0.0171 179.983 179.9832 -0.0166 0.0085 -179.9921 -179.9919 0.0075 -0.0022 179.9987 179.9988 -0.0003 0.0 -179.9991 179.9988 -0.0003 -0.0002 179.9991 -179.999 0.0004 179.9954 0.0034 -0.0055 -179.9975 0.0002 179.9992 -179.9987 0.0002 0.0023 -179.9988 -179.9986 0.0004 179.9987 -0.0007 -0.0003 -179.9996 -179.9955 -0.0034 0.0057 179.9977 -0.0003 -179.9992 179.9984 -0.0005 -179.9995 0.0003 0.0016 -179.9986 -179.999 0.0009 0.0016 -179.9985 -0.0012 179.9989 179.9989 -0.0009 0.0001 -179.9996 179.9995 -0.0002 -179.9998 0.0001 -0.0009 179.999 179.9999 0.0 -0.0004 179.9997 118.6958 -0.0194 -118.7359 -61.3035 179.9812 61.2648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 9453 NPrTT= 48948 LenC2= 8166 LenP2D= 26972. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.85D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.00757 0.01004 0.01191 0.01372 0.01412 0.01453 0.01455 0.01595 0.01676 0.01723 0.01748 0.01805 0.01963 0.02016 0.02019 0.02073 0.02079 0.02122 0.02136 0.02180 0.02188 0.02204 0.02216 0.07200 0.07495 0.14821 0.15687 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16042 0.18202 0.20424 0.22462 0.23016 0.23370 0.23984 0.24323 0.24618 0.24889 0.25000 0.25000 0.25000 0.25000 0.25018 0.28545 0.29251 0.30506 0.32120 0.33138 0.33598 0.33800 0.33809 0.34489 0.34596 0.34697 0.34785 0.34986 0.36242 0.37493 0.38804 0.39423 0.41069 0.41441 0.42968 0.43030 0.43370 0.45799 0.46924 0.47353 0.48075 0.49036 0.50579 0.53420 0.58222 0.88800 1.01879 RFO step: Lambda=-3.23936971D-06. 1 2 0.00079673 0.00000070 0.00000059 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D67 D68 D69 D70 D71 D72 D73 D74 3.72596 2.65974 2.38037 2.38567 2.66767 2.65684 1.93796 2.69391 2.80468 2.65285 2.84870 2.64152 2.69854 2.65867 2.85103 2.64908 2.70342 2.06418 2.66868 2.06622 2.70115 2.68051 2.06872 2.66452 2.06685 2.66150 2.06734 2.88551 2.08960 2.07677 2.08960 2.24566 2.00896 2.02856 1.90197 2.08528 2.29594 1.89828 2.14191 2.24300 1.88763 2.30029 2.09527 1.90460 2.13206 2.24652 2.23080 2.22008 1.83230 2.07257 2.12777 2.08285 2.05926 2.13166 2.09226 2.14361 2.08501 2.05457 2.07414 2.12326 2.08579 2.02947 2.13019 2.12353 2.04302 2.08739 2.15278 2.08250 2.11844 2.08225 2.06786 2.06238 2.15294 2.15647 2.14979 1.97693 1.94018 1.89594 1.94022 1.89997 1.88682 1.89999 -0.00018 3.14142 3.14146 -0.00013 0.00008 3.14153 -3.14156 -0.00011 0.00003 -3.14157 -3.14157 0.00001 0.00000 3.14157 -3.14158 -0.00001 -0.00001 3.14159 3.14157 -0.00001 -3.14150 -0.00004 0.00010 3.14156 0.00000 3.14158 3.14158 -0.00003 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 3.14150 0.00004 -0.00011 -3.14157 0.00001 -3.14159 -3.14157 0.00002 3.14159 -0.00001 0.00001 -3.14159 -3.14157 0.00000 0.00002 3.14159 -0.00002 3.14159 3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14158 3.14159 0.00000 0.00000 -3.14159 2.08972 -0.00043 -2.09064 -1.05173 3.14130 1.05109 -0.00007 0.00001 -0.00095 -0.00039 0.00012 -0.00006 -0.00003 0.00021 0.00007 -0.00009 0.00007 -0.00017 0.00012 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0.00028 -0.00023 -0.00020 -0.00022 -0.00060 -0.00002 0.00008 -0.00002 -0.00095 -0.00022 0.00117 -0.00006 0.00020 -0.00014 -0.00011 -0.00034 0.00044 0.00009 -0.00049 0.00040 -0.00006 -0.00025 0.00031 0.00002 -0.00015 0.00013 -0.00006 -0.00027 0.00032 0.00016 -0.00045 0.00029 0.00035 -0.00093 0.00058 -0.00010 -0.00062 0.00071 -0.00027 -0.00045 0.00072 0.00087 -0.00032 -0.00055 -0.00029 0.00049 -0.00020 0.00004 -0.00054 0.00050 0.00009 -0.00053 0.00044 0.00132 -0.00063 0.00134 -0.00078 -0.00055 -0.00078 0.00000 -0.00001 0.00003 0.00002 -0.00022 0.00022 -0.00025 0.00019 -0.00014 -0.00009 -0.00008 -0.00003 0.00000 0.00007 -0.00007 0.00000 0.00001 -0.00002 0.00008 0.00006 -0.00044 0.00022 -0.00049 0.00016 0.00003 -0.00001 0.00009 0.00006 0.00014 0.00009 0.00008 0.00003 -0.00009 -0.00006 -0.00001 0.00002 0.00043 -0.00022 0.00049 -0.00016 -0.00003 0.00001 -0.00009 -0.00005 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00038 0.00019 0.00074 -0.00082 -0.00026 0.00029 3.72567 2.65958 2.37926 2.38512 2.66808 2.65679 1.93787 2.69446 2.80489 2.65259 2.84898 2.64108 2.69885 2.65838 2.85117 2.64944 2.70379 2.06424 2.66918 2.06610 2.70047 2.68109 2.06872 2.66480 2.06662 2.66131 2.06712 2.88491 2.08958 2.07685 2.08959 2.24471 2.00874 2.02973 1.90191 2.08548 2.29580 1.89817 2.14158 2.24344 1.88772 2.29980 2.09566 1.90454 2.13182 2.24683 2.23082 2.21993 1.83244 2.07251 2.12751 2.08317 2.05942 2.13121 2.09255 2.14396 2.08407 2.05515 2.07404 2.12264 2.08650 2.02920 2.12973 2.12425 2.04389 2.08707 2.15223 2.08221 2.11892 2.08205 2.06790 2.06184 2.15344 2.15655 2.14926 1.97737 1.94150 1.89530 1.94156 1.89919 1.88627 1.89921 -0.00018 3.14141 3.14149 -0.00011 -0.00014 -3.14143 3.14138 0.00009 -0.00011 3.14153 3.14153 -0.00002 -0.00001 -3.14154 3.14153 -0.00001 0.00000 3.14158 -3.14153 0.00004 3.14125 0.00018 -0.00039 -3.14146 0.00003 3.14157 -3.14151 0.00003 0.00012 -3.14151 -3.14152 0.00003 3.14152 -0.00005 -0.00002 -3.14158 -3.14126 -0.00018 0.00038 3.14145 -0.00002 -3.14158 3.14152 -0.00003 3.14158 -0.00001 0.00003 -3.14156 -3.14157 0.00001 0.00003 -3.14157 -0.00001 3.14159 3.14158 -0.00001 -0.00001 -3.14158 3.14156 -0.00002 -3.14158 0.00000 -0.00002 3.14155 3.14159 0.00002 -0.00002 -3.14159 2.08934 -0.00025 -2.08990 -1.05255 3.14104 1.05139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000947 0.000119 0.003349 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.685357e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 19 20 20 20 16 18 10 19 13 19 26 7 8 12 10 11 9 14 10 15 13 21 16 22 16 17 23 18 24 18 25 20 27 28 29 1.9717 1.4075 1.2596 1.2624 1.4117 1.4059 1.0255 1.4256 1.4842 1.4038 1.5075 1.3978 1.428 1.4069 1.5087 1.4018 1.4306 1.0923 1.4122 1.0934 1.4294 1.4185 1.0947 1.41 1.0937 1.4084 1.094 1.5269 1.1058 1.099 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 13 13 19 7 7 8 6 6 10 6 6 9 8 8 10 3 3 7 7 7 13 6 6 16 5 5 11 8 8 17 9 9 18 1 1 12 14 14 18 2 2 15 4 4 5 19 19 19 27 27 28 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 18 18 18 19 19 19 20 20 20 20 20 20 19 26 26 8 12 12 10 11 11 9 14 14 10 15 15 7 9 9 13 21 21 16 22 22 11 16 16 17 23 23 18 24 24 12 13 13 18 25 25 15 17 17 5 20 20 27 28 29 28 29 29 128.6669 115.1052 116.2279 108.9747 119.4777 131.5475 108.7633 122.7225 128.5142 108.1532 131.797 120.0498 109.1256 122.1581 128.7163 127.8154 127.2014 104.9832 118.7493 121.9124 119.3383 117.9872 122.1353 119.8775 122.8198 119.462 117.7182 118.8394 121.6537 119.5069 116.28 122.0506 121.6694 117.0563 119.5986 123.345 119.3182 121.3774 119.3043 118.4799 118.1656 123.3545 123.5566 123.1736 113.2698 111.1643 108.6292 111.1663 108.8604 108.1067 108.8617 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D67 D68 D69 D70 D71 D72 D73 19 19 26 26 13 13 26 26 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 10 10 7 7 21 21 6 6 22 22 5 5 11 11 8 8 23 23 9 9 24 24 14 14 25 25 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 13 13 13 13 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 11 16 11 16 4 20 4 20 10 11 10 11 9 14 9 14 16 22 16 22 3 9 3 9 13 21 13 21 10 15 10 15 17 23 17 23 3 7 3 7 18 24 18 24 5 16 5 16 1 13 1 13 1 12 1 12 18 25 18 25 2 17 2 17 2 15 2 15 27 28 29 27 28 -0.0104 179.9901 179.9923 -0.0072 0.0047 -180.0033 180.002 -0.0061 0.0017 180.0011 180.0011 0.0005 -0.0002 -180.001 180.0005 -0.0003 -0.0007 180.0 -180.0014 -0.0008 180.0053 -0.0025 0.0059 -180.0018 0.0 179.9992 -180.0007 -0.0016 -0.0014 -180.0006 -180.0007 0.0001 180.0006 0.0006 -0.0003 -180.0003 -180.0054 0.0023 -0.0062 180.0015 0.0003 -179.9997 180.0012 0.0012 180.0 -0.0004 0.0009 -179.9996 -179.9985 0.0003 0.0009 -180.0004 -0.0014 179.9999 179.999 0.0003 0.0001 -179.9999 180.0002 0.0001 -180.0001 -0.0005 -0.0001 179.9995 179.9999 0.0003 -0.0001 -179.9997 119.7323 -0.0249 -119.7847 -60.2597 179.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.0684031999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,8,6,9,7,16,13,10,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s8;s3s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.510224 0.000000 7.060491 5.418777 0.000000 5.274292 9.892933 4.905336 0.000000 2.986458 9.612726 5.559890 2.310790 0.000000 4.146943 5.535220 3.559991 5.201329 4.222227 0.000000 4.656465 5.953858 2.441789 4.097260 3.719874 1.431925 0.000000 5.467222 4.084528 3.559905 6.440329 5.675646 1.474148 2.363066 0.000000 6.499286 3.579981 2.436348 6.335302 6.093449 2.357006 2.388757 1.430519 0.000000 6.151246 4.949546 1.199869 4.962319 5.092107 2.398189 1.513419 2.399773 1.510094 0.000000 4.182580 7.314275 3.112111 2.770259 2.497789 2.456734 1.372873 3.674940 3.737387 2.602773 0.000000 2.869156 6.649897 4.815671 5.288568 3.733809 1.382055 2.440225 2.598745 3.713430 3.709217 2.861861 0.000000 2.842082 8.214016 4.513283 2.892562 1.418082 2.806291 2.398836 4.257592 4.727461 3.858228 1.426680 2.467103 0.000000 6.041255 3.625576 4.819822 7.755135 6.782774 2.599590 3.721200 1.385017 2.447768 3.715440 4.985487 3.284272 5.379510 0.000000 7.814907 2.351667 3.112843 7.565867 7.460352 3.671697 3.743894 2.452828 1.378213 2.607202 5.065515 4.980296 6.102987 2.862716 0.000000 1.902371 7.899909 5.169371 4.283731 2.420170 2.384283 2.754640 3.815720 4.685599 4.249794 2.442309 1.405348 1.405214 4.663320 6.036043 0.000000 7.450503 2.342784 5.202415 8.813372 8.054163 3.831945 4.716395 2.404105 2.793135 4.284373 6.061654 4.671898 6.637923 1.409913 2.473779 6.030356 0.000000 8.186262 1.334202 4.491712 8.700675 8.308880 4.203050 4.689550 2.750375 2.367688 3.829236 6.059908 5.321960 6.903328 2.414772 1.412824 6.565710 1.391758 0.000000 4.375206 10.326342 5.690550 1.211382 1.424142 5.217713 4.381119 6.594828 6.747761 5.518263 3.012700 4.984061 2.523600 7.817295 8.060378 3.766380 8.998920 9.070664 0.000000 4.928380 11.805962 7.170145 2.403066 2.443142 6.590377 5.853023 8.007322 8.231250 7.018618 4.494023 6.176776 3.804377 9.179399 9.553343 4.843257 10.407414 10.538531 1.500687 0.000000 5.045014 7.833138 2.969836 2.061423 2.768837 3.460203 2.160886 4.520796 4.285112 2.902121 1.101052 3.962903 2.203110 5.881893 5.504464 3.446219 6.840773 6.652715 2.721113 4.206788 0.000000 2.988296 6.722108 5.720869 6.321042 4.594705 2.163535 3.441888 2.926479 4.257769 4.560821 3.951949 1.090157 3.449974 3.134584 5.378087 2.174591 4.536851 5.439232 5.922467 7.012873 5.053000 0.000000 5.612811 4.507663 5.719198 8.100473 6.833898 2.920127 4.256411 2.161595 3.443844 4.560149 5.375537 3.128495 5.489335 1.088569 3.951277 4.528362 2.169410 3.402833 8.001123 9.272891 6.370570 2.624583 0.000000 8.653286 2.624948 2.984954 7.786018 7.987834 4.518788 4.298280 3.452805 2.163783 2.915579 5.512788 5.876597 6.697114 3.954248 1.091574 6.815570 3.461755 2.196189 8.422161 9.922713 5.753243 6.370088 5.042794 0.000000 8.073811 2.601820 6.287474 9.834060 8.951901 4.751742 5.745551 3.394625 3.883864 5.374134 7.069539 5.417640 7.545779 2.170385 3.457565 6.812568 1.090862 2.166393 9.962107 11.341142 7.888159 5.093603 2.497299 4.357104 0.000000 2.408147 10.254093 6.504544 3.197368 1.028363 4.747739 4.499560 6.221882 6.814209 5.943748 3.400501 3.977805 2.100919 7.201122 8.191971 2.573380 8.536999 8.930457 2.104659 2.531888 3.784793 4.653769 7.101083 8.797722 9.363918 0.000000 4.841040 12.193930 7.724935 3.132096 2.766627 6.896223 6.277096 8.331104 8.647955 7.503163 4.961044 6.363609 4.129228 9.444328 9.984093 5.005033 10.706992 10.911746 2.175640 1.098937 4.787081 7.121689 9.465652 10.402329 11.605854 2.601524 0.000000 6.018499 12.374224 7.462786 2.558194 3.383417 7.359205 6.467433 8.724528 8.797002 7.481985 5.095096 7.086330 4.647144 9.958741 10.070790 5.803295 11.127500 11.145068 2.142479 1.104707 4.586739 7.977514 10.135033 10.335175 12.099928 3.613187 1.767775 0.000000 4.840273 12.193827 7.725140 3.132334 2.766395 6.895951 6.277019 8.330868 8.647882 7.503199 4.961037 6.363165 4.128983 9.444006 9.984058 5.004556 10.706732 10.911611 2.175684 1.098939 4.787293 7.121146 9.465224 10.402390 11.605542 2.601164 1.778024 1.767766 0.000000 0.4905471 0.1397849 0.1088603 -10.00445 -10.00038 -9.98249 -9.98035 -9.93721 -9.93576 -9.93536 -9.93248 -9.93166 -9.93151 -9.92902 -9.92496 -9.92444 -9.91409 -1.15024 -0.99961 -0.99845 -0.88664 -0.83585 -0.81326 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21301 0.79742 1.21384 1.10528 1.35984 0.38342 0.28886 0.54611 0.01696 0.01189 0.01936 1.13092 0.86136 1.02445 0.90414 1.14756 1.40932 1.39121 0.32323 0.47503 0.49488 1.13245 0.85918 0.97716 0.83831 1.34724 1.10517 0.95148 0.38256 0.17908 0.32636 1.13242 0.85926 0.97149 0.83961 1.29151 1.11980 1.00797 0.38069 0.23899 0.36742 1.15916 0.83109 0.82200 0.76517 0.95867 0.99358 1.16105 0.13286 0.16926 0.49326 1.17429 0.81371 0.75332 0.43201 0.91492 0.93176 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0.18843 1.17452 0.81412 0.79721 0.21793 0.92212 0.84151 0.73433 0.03426 0.07816 0.14753 1.17414 0.81428 0.72440 0.72555 0.87377 0.95355 0.93278 0.14939 0.26439 0.20717 0.49434 0.14954 0.51411 0.22286 0.51806 0.22989 0.50736 0.18929 0.51068 0.22794 0.48592 0.21216 0.50650 0.24581 0.50283 0.22915 0.50650 0.24582 -2.6669 5.4693 0.0080 6.0849 -102.9529 -129.2501 -124.9029 -1.4740 -0.0061 -0.0068 16.0824 -10.2148 -5.8676 -1.4740 -0.0061 -0.0068 -97.5768 -35.3831 -0.1129 73.7388 23.0104 0.0638 33.5136 -37.8885 0.0655 0.0516 -7359.3614 -2175.6159 -141.5476 277.9639 0.5329 209.1447 -1.3652 0.5258 -1.3920 -1637.1854 -1362.7083 -390.8180 -0.3855 0.1292 77.1626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.0684031999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,8,6,9,7,16,13,10,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s8;s3s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.684088 0.000000 7.187931 5.511845 0.000000 5.472868 10.123084 5.019051 0.000000 3.135355 9.758074 5.587533 2.352156 0.000000 4.216813 5.652135 3.605123 5.350661 4.267457 0.000000 4.739539 6.058130 2.487489 4.246507 3.747363 1.425553 0.000000 5.534722 4.194053 3.609967 6.597950 5.728842 1.484171 2.368724 0.000000 6.572641 3.677006 2.482118 6.479258 6.128359 2.358518 2.392616 1.428007 0.000000 6.225848 5.037702 1.259637 5.095154 5.105894 2.384771 1.507467 2.393143 1.508699 0.000000 4.278070 7.440083 3.151761 2.896115 2.495705 2.478005 1.397832 3.708036 3.764299 2.617387 0.000000 2.900861 6.798140 4.872974 5.420683 3.769926 1.403830 2.443869 2.633868 3.738565 3.712963 2.872355 0.000000 2.952077 8.371170 4.562351 2.986189 1.411671 2.857055 2.433960 4.317465 4.773198 3.882214 1.430588 2.501324 0.000000 6.121673 3.714374 4.881681 7.941009 6.872423 2.639233 3.751114 1.406908 2.455747 3.726512 5.045073 3.352944 5.472067 0.000000 7.911759 2.421109 3.148394 7.718406 7.514920 3.700829 3.768870 2.476955 1.401831 2.624298 5.110571 5.035482 6.170584 2.878823 0.000000 1.971693 8.048926 5.221888 4.400367 2.453747 2.413656 2.768042 3.855816 4.714857 4.258856 2.447846 1.412207 1.429385 4.737246 6.092536 0.000000 7.539462 2.415774 5.254190 8.993645 8.141035 3.873771 4.747140 2.432419 2.806199 4.297509 6.120441 4.746079 6.730040 1.418466 2.481017 6.108140 0.000000 8.288946 1.407475 4.529036 8.867009 8.383761 4.246523 4.720849 2.786739 2.388210 3.844487 6.114766 5.397267 6.988680 2.439696 1.410006 6.641455 1.408406 0.000000 4.492959 10.506292 5.772939 1.262442 1.405941 5.292019 4.459775 6.681055 6.829531 5.592165 3.067246 5.032085 2.539599 7.931248 8.159590 3.800674 9.113314 9.180431 0.000000 5.007575 12.003137 7.285971 2.456602 2.450401 6.668608 5.946114 8.100080 8.329599 7.116341 4.566168 6.215925 3.825404 9.295678 9.672383 4.867250 10.528758 10.662991 1.526946 0.000000 5.136179 7.949199 3.004029 2.173885 2.740925 3.473032 2.182057 4.547722 4.311442 2.924869 1.092317 3.964671 2.184269 5.933028 5.546049 3.440615 6.891233 6.699605 2.770435 4.289327 0.000000 2.965873 6.893651 5.790930 6.448556 4.628097 2.190705 3.451808 2.975543 4.297432 4.575207 3.965386 1.093396 3.480023 3.222027 5.451923 2.174447 4.634945 5.538984 5.960572 7.032664 5.057658 0.000000 5.698747 4.590393 5.795252 8.308042 6.951541 2.975717 4.301211 2.189592 3.459902 4.582174 5.452774 3.216505 5.604200 1.094719 3.973424 4.624278 2.177171 3.429831 8.133542 9.401730 6.437910 2.733931 0.000000 8.751522 2.672993 3.004622 7.921095 8.028974 4.544121 4.320595 3.475990 2.188295 2.936548 5.550698 5.926640 6.754044 3.972519 1.093727 6.865098 3.471383 2.191730 8.513123 10.039691 5.789912 6.439471 5.067072 0.000000 8.186462 2.623938 6.338157 10.030633 9.065024 4.812852 5.788893 3.435795 3.899495 5.391251 7.143652 5.519254 7.661099 2.196545 3.455124 6.918356 1.093989 2.165338 10.095405 11.480613 7.950221 5.225674 2.527327 4.352280 0.000000 2.527422 10.381041 6.520005 3.229074 1.025523 4.764394 4.501067 6.248555 6.825541 5.936005 3.378810 3.980117 2.067118 7.265347 8.226068 2.569313 8.601438 8.985344 2.074314 2.509286 3.748390 4.651880 7.193498 8.820819 9.458294 0.000000 4.865330 12.346901 7.808696 3.179496 2.751093 6.926861 6.326573 8.375562 8.701599 7.559713 4.994349 6.352273 4.111071 9.510355 10.060053 4.981621 10.779523 10.990913 2.184834 1.105770 4.836834 7.087549 9.542667 10.479535 11.696953 2.555608 0.000000 6.094064 12.577216 7.586350 2.568832 3.371112 7.439442 6.565949 8.822200 8.904387 7.591474 5.168141 7.125503 4.661533 10.078670 10.198732 5.823922 11.253465 11.275573 2.147422 1.098981 4.676668 7.998318 10.265536 10.463228 12.241322 3.579517 1.793366 0.000000 4.864614 12.346930 7.808992 3.179791 2.750856 6.926726 6.326614 8.375466 8.701657 7.559885 4.994430 6.351957 4.110901 9.510175 10.060143 4.981244 10.779401 10.990911 2.184859 1.105770 4.837104 7.087133 9.542381 10.479716 11.696783 2.555104 1.790383 1.793379 0.000000 0.4696504 0.1360114 0.1055389 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9453 NPrTT= 48948 LenC2= 8126 LenP2D= 26748. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.95D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -894.009500515872 -893.386959009070 0.622541506802 -893.898540944212 -0.511581935142 -894.169610880060 -0.271069935848 -894.317744575417 -0.148133695357 -894.333985320531 -0.016240745114 -894.338275151036 -0.004289830506 -894.339311017174 -0.001035866138 -894.339362826459 -0.000051809285 -894.339373874425 -0.000011047965 -894.339374267104 -0.000000392680 -894.339374386863 -0.000000119759 -894.339374402065 -0.000000015202 -894.339374404348 -0.000000002283 -894.339374404749 -0.000000000401 -894.339374404786 -0.000000000037 -894.339374404759 0.000000000027 -894.339374405 17 8.823136443226e+02 -4.817823675213e+03 1.674403120489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665104. IVT= 165119 IEndB= 165119 NGot= 939524096 MDV= 649182883 LenX= 649182883 LenY= 649134481 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.04922510e+00 2.15179444e+00 3.15640803e-03 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 35 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009329669 0.025539431 0.000034239 0.056352405 -0.015964981 -0.000024265 -0.007028618 -0.088730117 -0.000118238 0.025432502 -0.068108000 -0.000106393 -0.002630563 -0.012875864 -0.000016843 0.006995957 -0.017033996 -0.000022543 0.018984221 0.009281400 0.000001675 -0.010032060 -0.011107154 -0.000013831 -0.013608051 0.009086039 0.000004928 0.004546193 0.084876540 0.000127618 -0.013904963 -0.012079586 -0.000013960 -0.002489886 0.011242207 0.000016050 -0.018665490 -0.008741232 -0.000007408 0.004180260 0.008343839 0.000011173 0.009481227 -0.002458105 -0.000004626 0.009598327 -0.002881331 -0.000003065 -0.002113041 0.011714985 0.000015007 -0.037502847 0.001154126 0.000005448 -0.014776771 0.067542970 0.000103810 -0.019083780 -0.006424514 -0.000013747 0.001683640 0.007539938 0.000010131 -0.000342343 0.002793468 0.000003029 -0.000314093 0.004298798 0.000005407 0.002009744 -0.001169258 -0.000001528 0.003829746 -0.001253123 -0.000002162 0.003424364 -0.003367475 -0.000009954 0.000875426 0.004015897 0.003343886 0.003548463 0.000734999 0.000003692 0.000879698 0.004030098 -0.003327528 0.088730117 0.019817634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.358019488300 -894.358348679503 -0.000329191203 -894.358323769665 0.000024909838 -894.358355182028 -0.000031412363 -894.358356058772 -0.000000876745 -894.358356326649 -0.000000267877 -894.358356357340 -0.000000030690 -894.358356360489 -0.000000003150 -894.358356360885 -0.000000000396 -894.358356360972 -0.000000000087 -894.358356360986 -0.000000000014 -894.358356360980 0.000000000006 -894.358356361 12 8.813106827699e+02 -4.780917987323e+03 1.656452116705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665104. IVT= 165119 IEndB= 165119 NGot= 939524096 MDV= 649182883 LenX= 649182883 LenY= 649134481 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= 24090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -24.286501 -18.774909 -18.759014 -14.064356 -10.029161 -10.009514 -10.005990 -9.993432 -9.993172 -9.947193 -9.946667 -9.946393 -9.942385 -9.941918 -9.940418 -9.939105 -9.935767 -9.934536 -9.919109 -1.115425 -0.973460 -0.965911 -0.891349 -0.838921 -0.811519 -0.784975 -0.748378 -0.724085 -0.708691 -0.698953 -0.669097 -0.632511 -0.608425 -0.578783 -0.562300 -0.544227 -0.540414 -0.505465 -0.478237 -0.466636 -0.462267 -0.445583 -0.429171 -0.427015 -0.424359 -0.418564 -0.411929 -0.410865 -0.396856 -0.396610 -0.385619 -0.375564 -0.374845 -0.364025 -0.361769 -0.349571 -0.343383 -0.338329 -0.334172 -0.324207 -0.304497 -0.297144 -0.290543 -0.260504 -0.253243 -0.249975 -0.224115 -0.220334 -0.209361 -0.134649 -0.089974 -0.077547 -0.062326 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3.072710 2.902829 2.852556 2.877434 3.039834 2.885787 3.043726 3.049541 2.650093 2.815485 2.908992 3.250768 2.961587 3.627115 4.985996 5.152896 6.420625 3.570700 57.409880 57.404498 57.404950 57.409284 57.405707 57.410385 57.408132 57.386941 57.402128 57.400099 57.390791 57.387790 57.404552 57.388294 57.384382 80.072658 105.846109 105.841955 135.434710 8.813106827700D+02 PT1522.500S Thu Feb 8 08:40:53 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br F O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.044013 -0.162101 -0.098972 -0.209154 -0.486097 0.312199 0.235025 0.301132 0.227235 -0.289753 -0.528852 -0.403180 0.751692 -0.359772 -0.596876 -0.606909 -0.404865 0.355125 0.238311 -0.819433 0.356116 0.263028 0.252050 0.303344 0.261378 0.301919 0.247693 0.268024 0.247682 0.00000 -10.00951 -10.00599 -9.99343 -9.99317 -9.94719 -9.94667 -9.94639 -9.94239 -9.94192 -9.94042 -9.93911 -9.93577 -9.93454 -9.91911 -1.11542 -0.97346 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0.51450 0.23396 0.50533 0.18839 0.50860 0.23054 0.48846 0.19878 0.50433 0.25315 0.50445 0.22350 0.50433 0.25317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br F O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.029309 -0.195070 -0.137116 -0.241158 -0.449932 0.304693 0.250262 0.297873 0.220909 -0.301275 -0.540885 -0.380799 0.709107 -0.360667 -0.563884 -0.554509 -0.368839 0.347303 0.218364 -0.796025 0.358875 0.264953 0.251536 0.306288 0.260859 0.312761 0.242524 0.272050 0.242493 0.00000 -1.05764968e+00 2.41295650e+00 3.52269351e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6883 6.1331 0.0090 6.6964 -106.7867 -130.9850 -125.6057 -1.9605 -0.0057 -0.0091 14.3391 -9.8592 -4.4799 -1.9605 -0.0057 -0.0091 -108.0056 -29.3733 -0.1080 79.6091 34.3146 0.0802 33.6363 -37.8458 0.0758 0.0610 -7748.7460 -2251.1990 -143.0564 272.7422 0.5233 196.7414 -1.4087 0.5018 -1.4432 -1709.2755 -1406.8366 -405.1303 -0.4367 0.1122 76.5344 0 -894.3583564 3.877E-9 2.105E-4 10.6607514,-7.3300553,-3.3306962,-1.4575482,-0.0042651,-0.0067442 C01 [X(C15H9Br1F1N1O2)] -1.0576497 2.4129565 0.0035227 @ -0.000055703 -0.000127259 -0.000000367 0.000027861 0.000046943 0.000000027 0.000088887 0.000942576 0.000007611 -0.000208157 0.000335986 -0.000004831 -0.000366697 0.000204865 -0.000003741 -0.000071017 0.000329629 0.000000258 -0.000295320 -0.000302757 0.000006200 0.000201959 0.000111059 -0.000000278 -0.000149606 -0.000130407 0.000006435 -0.000060336 -0.000933237 -0.000019527 0.000199173 0.000014768 0.000000194 0.000242102 -0.000119786 -0.000000740 0.000389890 0.000188115 -0.000000219 -0.000243005 0.000043428 -0.000000543 0.000297703 -0.000208982 0.000000499 -0.000483983 -0.000079671 -0.000000034 0.000359131 -0.000022640 -0.000000198 -0.000158529 0.000148161 0.000000065 0.000159639 -0.000335043 0.000014983 0.000451915 0.000039030 -0.000004982 0.000024834 -0.000034680 0.000000400 0.000033564 -0.000047457 -0.000000222 -0.000092841 -0.000011509 -0.000000038 -0.000099990 0.000046252 0.000000318 -0.000014292 -0.000084414 -0.000000089 0.000112053 0.000032772 -0.000000937 -0.000135766 -0.000015091 -0.000033881 -0.000015882 -0.000016081 -0.000000386 -0.000137587 -0.000014569 0.000034022 325.0684031999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,8,6,9,7,16,13,10,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s8;s3s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000251985 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9BrFNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.0684031999998 0 1 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,8,6,9,7,16,13,10,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s8;s3s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24356.inp" -scrdir="/scratch/" chk=000251985-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 000251985 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 79 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000952 0.000213 0.008381 0.002408 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.414590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.7968677516 219 511 219 69 69 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.0684031999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,8,6,9,7,16,13,10,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s8;s3s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.684089 0.000000 7.187931 5.511845 0.000000 5.472868 10.123084 5.019050 0.000000 3.135355 9.758075 5.587533 2.352156 0.000000 4.216814 5.652135 3.605122 5.350661 4.267458 0.000000 4.739540 6.058129 2.487488 4.246507 3.747363 1.425553 0.000000 5.534722 4.194054 3.609967 6.597949 5.728842 1.484171 2.368723 0.000000 6.572642 3.677006 2.482117 6.479257 6.128359 2.358517 2.392615 1.428007 0.000000 6.225848 5.037702 1.259638 5.095153 5.105894 2.384770 1.507466 2.393142 1.508698 0.000000 4.278071 7.440083 3.151760 2.896115 2.495706 2.478005 1.397832 3.708036 3.764298 2.617386 0.000000 2.900861 6.798140 4.872973 5.420682 3.769926 1.403830 2.443869 2.633867 3.738564 3.712962 2.872354 0.000000 2.952077 8.371170 4.562351 2.986189 1.411671 2.857055 2.433960 4.317465 4.773198 3.882213 1.430588 2.501324 0.000000 6.121674 3.714374 4.881680 7.941009 6.872423 2.639233 3.751113 1.406908 2.455747 3.726512 5.045073 3.352944 5.472067 0.000000 7.911760 2.421108 3.148395 7.718406 7.514921 3.700829 3.768870 2.476956 1.401832 2.624299 5.110571 5.035482 6.170584 2.878823 0.000000 1.971693 8.048925 5.221888 4.400367 2.453747 2.413656 2.768043 3.855815 4.714857 4.258855 2.447846 1.412206 1.429386 4.737245 6.092537 0.000000 7.539463 2.415774 5.254189 8.993645 8.141035 3.873771 4.747140 2.432419 2.806199 4.297509 6.120440 4.746079 6.730040 1.418466 2.481017 6.108139 0.000000 8.288947 1.407475 4.529036 8.867009 8.383761 4.246523 4.720849 2.786739 2.388210 3.844486 6.114765 5.397266 6.988680 2.439695 1.410005 6.641455 1.408406 0.000000 4.492959 10.506291 5.772938 1.262441 1.405941 5.292019 4.459775 6.681055 6.829530 5.592164 3.067246 5.032085 2.539599 7.931248 8.159590 3.800675 9.113313 9.180430 0.000000 5.007575 12.003137 7.285971 2.456602 2.450401 6.668608 5.946114 8.100080 8.329599 7.116341 4.566169 6.215925 3.825404 9.295678 9.672384 4.867250 10.528758 10.662991 1.526947 0.000000 5.136179 7.949199 3.004029 2.173885 2.740925 3.473031 2.182057 4.547722 4.311441 2.924869 1.092317 3.964670 2.184268 5.933028 5.546050 3.440615 6.891232 6.699605 2.770434 4.289328 0.000000 2.965873 6.893651 5.790929 6.448555 4.628097 2.190705 3.451808 2.975542 4.297432 4.575207 3.965386 1.093396 3.480023 3.222027 5.451923 2.174447 4.634945 5.538984 5.960572 7.032664 5.057658 0.000000 5.698747 4.590393 5.795251 8.308041 6.951542 2.975716 4.301211 2.189592 3.459902 4.582173 5.452774 3.216505 5.604200 1.094719 3.973424 4.624277 2.177171 3.429831 8.133541 9.401730 6.437909 2.733931 0.000000 8.751523 2.672992 3.004622 7.921095 8.028975 4.544121 4.320595 3.475990 2.188295 2.936549 5.550698 5.926640 6.754044 3.972518 1.093727 6.865098 3.471383 2.191729 8.513123 10.039691 5.789912 6.439471 5.067071 0.000000 8.186462 2.623938 6.338156 10.030632 9.065025 4.812852 5.788893 3.435796 3.899495 5.391251 7.143652 5.519254 7.661099 2.196545 3.455124 6.918355 1.093990 2.165338 10.095404 11.480614 7.950221 5.225674 2.527327 4.352279 0.000000 2.527422 10.381041 6.520004 3.229073 1.025523 4.764395 4.501068 6.248555 6.825541 5.936004 3.378810 3.980117 2.067118 7.265347 8.226068 2.569314 8.601438 8.985344 2.074314 2.509285 3.748390 4.651880 7.193498 8.820819 9.458294 0.000000 4.865330 12.346902 7.808696 3.179497 2.751093 6.926862 6.326574 8.375562 8.701600 7.559714 4.994350 6.352273 4.111071 9.510356 10.060053 4.981622 10.779523 10.990913 2.184835 1.105771 4.836835 7.087550 9.542667 10.479536 11.696953 2.555608 0.000000 6.094064 12.577215 7.586350 2.568832 3.371112 7.439441 6.565949 8.822199 8.904387 7.591473 5.168141 7.125502 4.661533 10.078670 10.198732 5.823922 11.253465 11.275573 2.147422 1.098981 4.676667 7.998318 10.265536 10.463228 12.241321 3.579516 1.793366 0.000000 4.864614 12.346930 7.808992 3.179790 2.750856 6.926727 6.326615 8.375466 8.701657 7.559885 4.994430 6.351957 4.110901 9.510175 10.060143 4.981245 10.779402 10.990911 2.184859 1.105769 4.837104 7.087134 9.542381 10.479717 11.696783 2.555104 1.790383 1.793378 0.000000 C15H9BrFNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.0684031999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,8,6,9,7,16,13,10,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrFO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s8;s3s7s9;s7;s6;s5s11;s8;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4696504 0.1360114 0.1055389 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= 9453 NPrTT= 48948 LenC2= 8126 LenP2D= 26748. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.95D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 209 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -894.033159367341 -893.227187696101 0.805971671241 -893.863724630131 -0.636536934030 -894.154893733562 -0.291169103431 -894.327493767350 -0.172600033788 -894.347483260738 -0.019989493388 -894.356568207849 -0.009084947110 -894.358257042206 -0.001688834358 -894.358324924884 -0.000067882678 -894.358344416861 -0.000019491977 -894.358345258685 -0.000000841824 -894.358345366065 -0.000000107380 -894.358345388721 -0.000000022656 -894.358345392518 -0.000000003797 -894.358345393221 -0.000000000703 -894.358345393318 -0.000000000097 -894.358345393361 -0.000000000043 -894.358345393393 -0.000000000031 -894.358345393 18 8.813108287813e+02 -4.780918301850e+03 1.656452259924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665460. IVT= 165475 IEndB= 165475 NGot= 939524096 MDV= 649182527 LenX= 649182527 LenY= 649134125 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523583 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295508922. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 1.01D+03 2.13D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 2.36D+02 2.24D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.57D+00 1.84D-01. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.47D-03 4.29D-03. 81 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 4.48D-07 6.14D-05. 22 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 6.46D-11 7.03D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 1.49D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 453 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.487 7.725 223.503 0.002 0.001 74.051 640.691 -1.502 537.705 0.004 -0.001 112.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2133.300S Thu Feb 8 08:49:55 2018 -24.28650 -18.77491 -18.75900 -14.06436 -10.02915 -10.00951 -10.00599 -9.99344 -9.99317 -9.94720 -9.94667 -9.94639 -9.94238 -9.94191 -9.94041 -9.93910 -9.93577 -9.93454 -9.91911 -1.11542 -0.97346 -0.96591 -0.89135 -0.83892 -0.81152 -0.78497 -0.74838 -0.72409 -0.70869 -0.69895 -0.66910 -0.63251 -0.60842 -0.57878 -0.56230 -0.54423 -0.54041 -0.50546 -0.47824 -0.46664 -0.46227 -0.44558 -0.42917 -0.42702 -0.42436 -0.41856 -0.41192 -0.41087 -0.39686 -0.39661 -0.38562 -0.37557 -0.37485 -0.36402 -0.36177 -0.34957 -0.34338 -0.33833 -0.33416 -0.32421 -0.30449 -0.29714 -0.29055 -0.26051 -0.25325 -0.24997 -0.22410 -0.22033 -0.20936 -0.13465 -0.08997 -0.07755 -0.06233 -0.05286 -0.01678 -0.00060 0.00953 0.03422 0.03553 0.03597 0.06193 0.08835 0.09019 0.09076 0.09708 0.10686 0.11816 0.12388 0.12874 0.13688 0.14758 0.14959 0.15849 0.16377 0.16630 0.18120 0.18953 0.19290 0.21341 0.22699 0.23675 0.23695 0.24038 0.25239 0.25610 0.26031 0.26397 0.27074 0.27513 0.28017 0.28689 0.28739 0.29718 0.30020 0.31855 0.32008 0.32097 0.33439 0.33563 0.33778 0.35341 0.35742 0.35938 0.36285 0.36551 0.37306 0.37468 0.37683 0.38742 0.38951 0.39568 0.41919 0.42463 0.42490 0.44370 0.44728 0.44761 0.45986 0.46755 0.47734 0.48735 0.49648 0.50693 0.51219 0.52367 0.52751 0.53907 0.55327 0.57150 0.58422 0.58656 0.60436 0.62554 0.63436 0.64676 0.68111 0.69831 0.72897 0.73526 0.74797 0.76720 0.77318 0.79029 0.81383 0.82598 0.83557 0.86059 0.87033 0.88723 0.89953 0.91832 0.92030 0.93731 0.95146 0.95552 0.97837 0.99823 1.01452 1.03091 1.03852 1.06302 1.08164 1.10006 1.12118 1.13773 1.14735 1.17533 1.18434 1.20336 1.21933 1.22923 1.28321 1.34143 1.37052 1.41374 1.43835 1.66629 1.70252 1.92171 8.14138 22.21564 22.38820 22.40301 22.47126 22.53652 22.57964 22.58386 22.59692 22.61310 22.65457 22.68144 22.70665 22.72347 22.76579 22.79610 31.47847 41.52458 41.53976 52.97904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br F O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.029216 -0.195050 -0.137120 -0.241271 -0.450021 0.304668 0.250096 0.297768 0.221146 -0.301281 -0.540739 -0.380766 0.709158 -0.360738 -0.563963 -0.554392 -0.368784 0.347201 0.218578 -0.795985 0.358841 0.264949 0.251537 0.306265 0.260833 0.312783 0.242521 0.272059 0.242491 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 18 19 20 Br F O O N C C C C C C C C C C C C C C C 0.029216 -0.195050 -0.137120 -0.241271 -0.137238 0.304668 0.250096 0.297768 0.221146 -0.301281 -0.181898 -0.115817 0.709158 -0.109201 -0.257698 -0.554392 -0.107951 0.347201 0.218578 -0.038914 0.00000 1.42735632e+00 -2.21415847e+00 2.15722473e-04 3.54487100e+02 7.72525796e+00 2.23502700e+02 1.67226832e-03 6.38720992e-04 7.40513865e+01 -65.3189 -4.0685 -0.0011 -0.0007 -0.0003 4.5062 5.8618 36.5264 55.5694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.3180 36.5202 55.5651 62.0084 90.0387 100.1627 116.8560 142.9230 175.0272 198.4115 215.1274 220.3277 248.7310 267.2084 291.9321 373.5902 396.3898 400.2039 431.6845 442.1426 443.9378 512.7741 516.2736 543.7598 577.3137 589.1418 619.7983 623.7681 647.4481 682.5645 717.6560 721.3104 734.7811 765.2973 782.0054 823.8280 834.7729 887.5172 902.9539 911.2034 935.1603 952.7665 971.2701 974.5392 997.6539 1020.1855 1033.8357 1069.4145 1121.6512 1135.3109 1180.1133 1205.8941 1223.8487 1235.1157 1258.4754 1291.7329 1342.1214 1369.4043 1377.7631 1423.2702 1432.9980 1448.2704 1453.1489 1466.7232 1482.9642 1502.2536 1581.2200 1601.1162 1606.7379 1620.6401 1636.0215 1642.8675 2989.0107 3074.1354 3139.5690 3146.8318 3163.0061 3172.1468 3177.3244 3179.9745 3475.2077 1.0405 7.2635 7.2527 6.1951 7.2158 5.7494 9.1991 5.3199 7.0242 10.0934 5.2505 21.1534 12.4521 4.6627 6.6102 7.6393 6.1720 4.3739 4.3962 6.2757 3.3872 4.6145 5.9880 5.3558 3.1067 7.8589 5.4039 3.8896 7.7577 1.3809 7.2866 3.7299 6.1635 3.3439 6.8862 3.7295 1.4405 1.5639 5.0101 1.6006 6.1234 1.3918 2.3533 1.5264 3.1505 2.4997 1.6677 2.4263 1.7741 2.6272 2.1297 5.4199 2.5463 1.4861 1.4946 3.5028 4.8218 4.8766 1.2389 3.2093 4.0808 1.5394 2.4549 1.0463 5.0777 2.0017 7.3028 8.5211 8.1006 7.9209 7.1521 6.6659 1.0384 1.0983 1.0981 1.0902 1.0928 1.0938 1.0958 1.0935 1.0764 0.0026 0.0057 0.0132 0.0140 0.0345 0.0340 0.0740 0.0640 0.1268 0.2341 0.1432 0.6050 0.4539 0.1962 0.3319 0.6282 0.5714 0.4127 0.4827 0.7228 0.3933 0.7149 0.9403 0.9330 0.6101 1.6071 1.2231 0.8917 1.9160 0.3790 2.2111 1.1434 1.9606 1.1539 2.4811 1.4913 0.5914 0.7258 2.4067 0.7830 3.1551 0.7444 1.3080 0.8541 1.8475 1.5329 1.0502 1.6349 1.3151 1.9951 1.7475 4.6437 2.2471 1.3357 1.3947 3.4436 5.1173 5.3880 1.3856 3.8303 4.9373 1.9024 3.0543 1.3261 6.5793 2.6615 10.7579 12.8705 12.3213 12.2574 11.2788 10.6002 5.4660 6.1151 6.3773 6.3605 6.4418 6.4850 6.5179 6.5151 7.6589 0.2842 0.3661 0.8949 10.7055 1.0374 0.0954 2.7642 0.1138 1.9890 0.1661 0.5531 0.9408 6.0202 3.1907 0.8255 3.1195 8.9154 0.0021 11.9386 20.8098 0.8086 18.9870 3.2302 0.2781 0.0013 6.7809 23.0785 0.0183 1.5183 49.2990 6.4795 23.8521 2.0581 1.2948 62.0398 31.6579 35.9278 10.3688 28.5211 12.9025 12.6063 0.0119 55.4300 33.8466 29.2660 3.9403 8.3433 2.7937 14.9364 1.6617 88.9639 66.2869 124.2822 61.7371 6.8730 71.6629 168.6430 9.6626 66.2880 94.8200 85.9873 35.2012 326.0973 20.7219 11.3567 496.1354 88.8941 89.6406 90.7166 28.1799 0.1460 153.3164 5.5476 12.3962 6.4803 6.0519 1.1505 1.5305 5.5192 19.2857 46.6775 35 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 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