Gaussian 09 GINC-KIMIK2030 CBGUSER 000013753 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.0619999999998 0 1 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,13,11,7,10,16,1,4,5,6,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29BrO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s6;;s8s10;s9s10;s11;s11;s1s5s11;s14;s15;s17s18;s8;s9;s12;s13;s4;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28521.inp" -scrdir="/scratch/" chk=000013753.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013753 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 17 17 18 18 19 16 6 6 5 7 24 16 10 8 9 12 20 13 21 12 13 14 15 16 22 23 17 25 18 26 19 27 19 28 29 1.9372 1.2542 1.2541 1.3444 1.4022 1.0133 1.3163 1.4199 1.3988 1.399 1.3949 1.0874 1.3949 1.087 1.395 1.3949 1.395 1.3949 1.4541 1.087 1.0871 1.3948 1.0869 1.3949 1.0856 1.3948 1.0862 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 2 2 3 4 4 8 7 7 12 7 7 13 6 6 12 14 14 15 8 8 10 9 9 10 11 11 17 11 11 18 1 1 5 14 14 19 15 15 19 17 17 18 4 4 4 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 7 24 24 16 3 10 10 8 9 9 12 20 20 13 21 21 12 13 13 15 16 16 10 22 22 10 23 23 17 25 25 18 26 26 5 11 11 19 27 27 19 28 28 18 29 29 120.9487 120.3102 118.7411 118.6359 122.5347 118.7412 118.7242 120.2854 120.2886 119.426 120.2858 120.4698 119.2444 120.2887 121.6866 118.0247 120.0034 120.0063 119.9903 120.0018 119.9912 120.0069 120.0071 117.9422 122.0507 120.002 117.9658 122.0321 120.0006 121.329 118.6691 119.9883 122.2802 117.7137 119.99 119.4862 120.5151 119.9994 120.0127 119.9879 120.0076 120.027 119.9645 120.0023 119.9994 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 24 5 5 24 24 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 6 6 13 13 6 6 12 12 15 15 16 16 14 14 16 16 14 14 15 15 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 28 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 7 7 7 7 16 16 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 16 16 8 9 8 9 1 11 12 13 12 13 12 20 12 20 13 21 13 21 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 17 25 17 25 18 26 18 26 1 5 1 5 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 179.9955 -0.0593 179.8933 -0.094 -0.0528 179.9599 0.6441 179.5663 -0.0085 179.986 179.9583 -0.0472 -179.9816 0.0028 0.0057 179.9902 179.9911 -0.009 0.0037 -179.9963 -0.0122 179.9909 -179.9968 0.0062 -0.0068 179.9995 179.9933 -0.0004 -179.9964 0.0004 0.0091 -179.9941 -179.9941 -0.0007 0.0004 179.9938 0.0216 179.5931 179.9894 -0.4391 -0.0111 178.4179 -179.9788 -1.5499 148.935 -29.9926 -31.0972 149.9752 -0.0246 179.9075 -179.6075 0.3246 0.0035 179.6568 -178.4961 1.1571 0.0171 -179.9232 -179.915 0.1447 -0.0066 179.9337 -179.66 0.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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= 8911 NPrTT= 45865 LenC2= 7392 LenP2D= 24225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.30D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.01372 0.01543 0.01783 0.01930 0.01933 0.01992 0.02033 0.02087 0.02124 0.02130 0.02141 0.02144 0.02150 0.02155 0.02155 0.02156 0.02157 0.02157 0.02160 0.02161 0.02174 0.02204 0.02757 0.03626 0.09350 0.09926 0.12646 0.15524 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16039 0.16049 0.21972 0.21996 0.22018 0.22391 0.22697 0.22994 0.23610 0.23854 0.24790 0.25000 0.25006 0.25160 0.25248 0.30023 0.33256 0.35128 0.35153 0.35166 0.35171 0.35200 0.35256 0.35272 0.35335 0.35502 0.39891 0.41164 0.42177 0.42212 0.42293 0.43357 0.45289 0.45766 0.45916 0.46055 0.46295 0.46386 0.46434 0.46483 0.47209 0.52542 0.53940 0.67889 0.77532 0.81700 RFO step: Lambda=-6.47338734D-09. 1 2 0.00086288 0.00000033 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.87020 2.44808 2.44772 2.57045 2.64571 1.94906 2.45300 2.77917 2.69244 2.69028 2.64863 2.07169 2.64915 2.06384 2.67430 2.67463 2.70065 2.68405 2.78388 2.06525 2.06568 2.65752 2.06660 2.66643 2.06716 2.67719 2.07000 2.66948 2.06943 2.06973 2.11666 2.06568 2.10085 2.16162 2.16016 2.06123 2.06180 2.06633 2.12050 2.09636 2.09615 2.09529 2.09174 2.09028 2.08046 2.11244 2.08171 2.08377 2.11770 2.07365 2.06465 2.14488 2.07992 2.12139 2.08188 2.08596 2.11904 2.07819 2.10106 2.07660 2.10553 2.10195 2.09129 2.08995 2.07637 2.05134 2.15547 2.10207 2.08603 2.09509 2.10265 2.08470 2.09584 2.08500 2.09856 2.09962 3.14116 -0.00101 3.14070 -0.00057 -0.00031 -3.14157 -0.00051 3.13961 -0.00036 3.14158 3.14115 -0.00010 -3.14089 0.00022 0.00038 3.14149 3.14090 -0.00081 -0.00036 3.14111 -0.00006 3.14129 -3.14118 0.00017 0.00002 3.14138 -3.14144 -0.00008 -3.14152 0.00031 -0.00027 3.14155 3.14154 0.00017 0.00030 -3.14107 0.00010 -3.14153 3.14091 -0.00072 0.00001 3.14150 -3.14076 0.00073 3.12610 -0.01404 -0.01631 3.12673 -0.00004 3.14137 3.14159 -0.00019 -0.00019 3.14148 3.14151 -0.00001 -0.00014 3.14135 -3.14155 -0.00005 0.00026 -3.14124 -3.14141 0.00028 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00015 -0.00012 -0.00020 -0.00017 -0.00012 -0.00022 -0.00004 -0.00004 0.00003 0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00006 -0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00014 -0.00010 -0.00018 0.00004 0.00006 0.00008 0.00010 -0.00090 -0.00080 -0.00094 -0.00084 0.00004 -0.00003 0.00013 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00008 0.00005 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00012 -0.00011 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00008 -0.00009 -0.00008 -0.00013 -0.00012 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00005 0.00001 0.00008 0.00002 0.00000 -0.00001 -0.00003 -0.00012 -0.00009 -0.00009 -0.00005 0.00002 0.00005 -0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00009 -0.00002 -0.00003 0.00006 -0.00002 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00008 0.00005 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00008 0.00000 0.00008 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00014 -0.00008 -0.00017 -0.00015 -0.00022 -0.00021 -0.00015 -0.00029 -0.00014 -0.00013 -0.00010 -0.00009 0.00005 0.00004 0.00003 0.00002 -0.00004 -0.00008 -0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00003 0.00004 -0.00008 -0.00010 -0.00009 -0.00011 0.00006 0.00006 0.00007 0.00007 -0.00102 -0.00089 -0.00103 -0.00089 0.00006 0.00002 0.00007 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 3.87029 2.44806 2.44769 2.57051 2.64568 1.94906 2.45301 2.77912 2.69244 2.69029 2.64862 2.07169 2.64913 2.06384 2.67430 2.67466 2.70068 2.68403 2.78385 2.06525 2.06569 2.65750 2.06660 2.66643 2.06716 2.67720 2.07000 2.66947 2.06943 2.06973 2.11669 2.06560 2.10090 2.16156 2.16014 2.06124 2.06181 2.06632 2.12051 2.09635 2.09615 2.09527 2.09176 2.09028 2.08044 2.11247 2.08173 2.08377 2.11768 2.07362 2.06466 2.14491 2.07993 2.12142 2.08184 2.08597 2.11906 2.07815 2.10107 2.07661 2.10551 2.10198 2.09130 2.08991 2.07629 2.05134 2.15555 2.10208 2.08602 2.09509 2.10265 2.08471 2.09583 2.08498 2.09859 2.09961 3.14102 -0.00109 3.14053 -0.00072 -0.00053 3.14141 -0.00067 3.13932 -0.00049 3.14145 3.14105 -0.00020 -3.14084 0.00026 0.00040 3.14151 3.14086 -0.00090 -0.00037 3.14105 -0.00007 3.14127 -3.14117 0.00017 0.00001 3.14136 -3.14141 -0.00006 -3.14153 0.00030 -0.00030 3.14154 3.14156 0.00021 0.00033 -3.14103 0.00002 3.14156 3.14082 -0.00082 0.00007 3.14156 -3.14069 0.00080 3.12508 -0.01493 -0.01734 3.12584 0.00002 3.14139 -3.14152 -0.00015 -0.00020 3.14149 3.14150 0.00001 -0.00014 3.14134 -3.14151 -0.00003 0.00023 -3.14125 -3.14146 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003889 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.890951e-09 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 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 17 17 18 18 19 16 6 6 5 7 24 16 10 8 9 12 20 13 21 12 13 14 15 16 22 23 17 25 18 26 19 27 19 28 29 2.048 1.2955 1.2953 1.3602 1.4 1.0314 1.2981 1.4707 1.4248 1.4236 1.4016 1.0963 1.4019 1.0921 1.4152 1.4154 1.4291 1.4203 1.4732 1.0929 1.0931 1.4063 1.0936 1.411 1.0939 1.4167 1.0954 1.4126 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 7 4 2 2 3 4 4 8 7 7 12 7 7 13 6 6 12 14 14 15 8 8 10 9 9 10 11 11 17 11 11 18 1 1 5 14 14 19 15 15 19 17 17 18 4 4 4 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 7 24 24 16 3 10 10 8 9 9 12 20 20 13 21 21 12 13 13 15 16 16 10 22 22 10 23 23 17 25 25 18 26 26 5 11 11 19 27 27 19 28 28 18 29 29 121.2754 118.3546 120.3699 123.8514 123.7678 118.0997 118.1325 118.3917 121.4959 120.1123 120.1008 120.0513 119.8479 119.7643 119.2017 121.034 119.2734 119.3912 121.3354 118.8114 118.2959 122.8926 119.1704 121.5469 119.2827 119.5167 121.412 119.0713 120.3816 118.9805 120.6379 120.4331 119.8218 119.745 118.9673 117.5332 123.4995 120.4395 119.5206 120.0399 120.4728 119.4444 120.0829 119.4616 120.2389 120.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 24 5 5 24 24 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 6 6 13 13 6 6 12 12 15 15 16 16 14 14 16 16 14 14 15 15 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 7 7 7 7 16 16 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 16 16 8 9 8 9 1 11 12 13 12 13 12 20 12 20 13 21 13 21 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 17 25 17 25 18 26 18 26 1 5 1 5 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 179.9753 -0.0579 179.9486 -0.0326 -0.0176 180.0012 -0.0294 179.8865 -0.0204 179.9991 179.9748 -0.0058 -179.9598 0.0127 0.0216 179.9941 179.9605 -0.0465 -0.0204 179.9726 -0.0037 179.9825 -179.9762 0.0099 0.0013 179.9881 -179.9915 -0.0048 -179.9959 0.0177 -0.0157 179.9978 179.9971 0.01 0.0169 -179.9701 0.0059 180.0038 179.9609 -0.0411 0.0008 179.9945 -179.9521 0.0416 179.1126 -0.8044 -0.9343 179.1487 -0.0023 179.9872 -180.0002 -0.0107 -0.0111 179.9933 179.9952 -0.0004 -0.008 179.9863 -179.9974 -0.0031 0.0147 -179.9796 -179.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.0619999999998 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,13,11,7,10,16,1,4,5,6,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29BrO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s6;;s8s10;s9s10;s11;s11;s1s5s11;s14;s15;s17s18;s8;s9;s12;s13;s4;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.142312 0.000000 9.289016 2.199495 0.000000 2.970875 6.319547 6.319331 0.000000 2.834447 7.272215 6.914488 1.344384 0.000000 8.548657 1.254215 1.254126 5.620102 6.415934 0.000000 4.352325 4.944779 4.944562 1.402189 2.390059 4.217913 0.000000 5.048869 4.116915 4.718127 2.429220 3.661720 3.714361 1.398814 0.000000 5.335474 4.718256 4.116551 2.429417 2.799699 3.714272 1.398996 2.415938 0.000000 7.133145 2.302609 2.302333 4.200159 5.025568 1.419942 2.797970 2.416180 2.416034 0.000000 2.939396 9.645238 9.100195 3.633426 2.406390 8.729390 4.796432 6.040922 5.027559 7.370244 0.000000 6.436205 2.722749 3.567313 3.704954 4.812752 2.437859 2.422900 1.394894 2.789640 1.394970 7.219101 0.000000 6.663442 3.567455 2.722381 3.705146 4.194419 2.437806 2.423098 2.789796 1.394900 1.394867 6.395270 2.415951 0.000000 4.175383 9.685060 8.862121 4.205929 2.885050 8.663334 5.107608 6.452846 4.987791 7.388892 1.394963 7.474129 6.253167 0.000000 3.233663 10.853834 10.367120 4.719522 3.615186 9.970253 5.966856 7.136125 6.291907 8.599631 1.394901 8.369863 7.662808 2.416115 0.000000 1.937154 8.518561 8.229461 2.288224 1.316251 7.705561 3.581793 4.717231 4.115757 6.303400 1.454125 5.972916 5.510297 2.467451 2.467592 0.000000 5.295541 10.924602 9.946201 5.590160 4.258547 9.854441 6.462782 7.824157 6.228367 8.631654 2.416050 8.806228 7.424649 1.394843 2.789886 3.746497 0.000000 4.589839 11.972881 11.307671 5.986114 4.783367 11.020886 7.161167 8.396539 7.314421 9.688205 2.415933 9.578124 8.645203 2.789646 1.394942 3.746576 2.415890 0.000000 5.464349 12.004980 11.117005 6.349881 5.041143 10.968649 7.373182 8.697561 7.287154 9.702398 2.789715 9.771749 8.540639 2.415879 2.416093 4.243839 1.394782 1.394815 0.000000 4.740290 4.765407 5.674000 2.671389 4.012067 4.582874 2.163713 1.087375 3.406419 3.396432 6.258124 2.147117 3.877102 6.857165 7.232376 4.841761 8.247432 8.561936 9.009003 0.000000 5.294027 5.663549 4.747494 2.692372 2.503258 4.569822 2.176290 3.413852 1.086974 3.387343 4.394646 3.876151 2.133555 4.150267 5.682673 3.758457 5.302602 6.571418 6.410600 4.324286 0.000000 7.090323 2.455852 3.945646 4.560286 5.757674 2.699527 3.392869 2.132680 3.876153 2.176445 8.154208 1.087016 3.414428 8.481221 9.260616 6.848482 9.830540 10.510305 10.765948 2.435497 4.962875 0.000000 7.457854 3.945446 2.455130 4.560804 4.812151 2.699199 3.393315 3.876399 2.133012 2.176229 6.809070 3.414403 1.087098 6.469246 8.088058 6.113096 7.509604 8.941846 8.685915 4.963770 2.415406 4.336404 0.000000 2.434498 6.713711 6.998535 1.013346 2.051663 6.171658 2.087940 2.614475 3.336125 4.770907 3.953564 4.002551 4.507234 4.758928 4.849842 2.502366 6.128116 6.199005 6.741168 2.422188 3.699174 4.677591 5.439760 0.000000 4.519143 8.889626 7.984411 3.876981 2.646230 7.838806 4.549464 5.906114 4.255159 6.614780 2.168899 6.810890 5.441806 1.086946 3.409884 2.707309 2.140503 3.876365 3.391735 6.426817 3.382626 7.840286 5.600317 4.576418 0.000000 2.844521 11.053036 10.753526 4.834000 3.947453 10.255142 6.153175 7.189042 6.672239 8.862067 2.177561 8.483601 8.050340 3.414552 1.085610 2.723535 3.874663 2.129069 3.383755 7.140418 6.201324 9.297347 8.578331 4.761797 4.330754 0.000000 6.252879 11.143148 9.991095 6.241656 4.931605 10.021905 6.955816 8.333141 6.534560 8.884849 3.400448 9.202513 7.612244 2.154295 3.876060 4.619695 1.086174 3.400109 2.153976 8.851705 5.541609 10.251558 7.556621 6.872391 2.459643 4.960771 0.000000 5.167835 12.916177 12.298143 6.863454 5.723250 11.987984 8.080509 9.270626 8.296932 10.646093 3.400483 10.483705 9.633414 3.875844 2.154565 4.620069 3.399973 1.086209 2.153786 9.367652 7.581734 11.387311 9.948567 6.984779 4.962548 2.443519 4.296753 0.000000 6.506242 12.969708 11.986022 7.422088 6.104165 11.903258 8.413045 9.751850 8.254812 10.669706 3.875799 10.797159 9.466909 3.400105 3.400286 5.329924 2.154025 2.154042 1.086085 10.085682 7.333635 11.804656 9.537879 7.826827 4.284954 4.274401 2.480705 2.480355 0.000000 0.6026295 0.1160695 0.0981398 -10.00447 -9.98365 -9.96329 -9.94348 -9.93737 -9.93522 -9.93448 -9.92673 -9.92322 -9.92293 -9.92108 -9.92075 -9.92046 -1.13371 -0.99468 -0.96385 -0.85215 -0.82221 -0.80170 -0.77739 -0.74343 -0.71535 -0.71128 -0.70040 -0.65047 -0.62099 -0.58972 -0.57168 -0.55578 -0.55264 -0.52713 -0.50292 -0.48048 -0.48025 -0.46769 -0.45232 -0.43449 -0.43030 -0.42478 -0.41799 -0.41405 -0.40706 -0.40304 -0.39541 -0.37992 -0.36898 -0.34909 -0.33800 -0.32927 -0.32460 -0.31344 -0.29338 -0.28190 -0.27723 -0.26314 -0.25535 -0.25354 -0.24934 -0.24801 -0.22443 -0.20568 -0.12241 -0.09208 -0.06726 -0.06318 -0.05309 -0.02711 -0.01275 0.01208 0.03254 0.03771 0.06794 0.07786 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22.67149 22.69303 22.76547 22.78179 31.35756 31.43340 31.52399 41.47644 41.59590 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 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310.0619999999998 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,13,11,7,10,16,1,4,5,6,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29BrO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s6;;s8s10;s9s10;s11;s11;s1s5s11;s14;s15;s17s18;s8;s9;s12;s13;s4;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.357797 0.000000 9.515138 2.285022 0.000000 3.118753 6.382741 6.396525 0.000000 2.907650 7.375615 7.025404 1.360222 0.000000 8.758502 1.295468 1.295276 5.676219 6.509055 0.000000 4.505016 5.019067 5.018593 1.400048 2.405756 4.276600 0.000000 5.203161 4.175385 4.802849 2.426340 3.685888 3.771153 1.424777 0.000000 5.500096 4.807269 4.178950 2.463630 2.850435 3.775303 1.423635 2.468192 0.000000 7.292667 2.373996 2.374240 4.205588 5.065887 1.470674 2.805926 2.429148 2.433835 0.000000 3.025549 9.767935 9.197549 3.713618 2.442556 8.828426 4.845543 6.113464 5.065757 7.422192 0.000000 6.597993 2.774355 3.652464 3.711805 4.853037 2.490179 2.448980 1.401596 2.842006 1.415178 7.294232 0.000000 6.833201 3.653540 2.777515 3.733605 4.251211 2.491829 2.444073 2.834419 1.401870 1.415355 6.440297 2.467640 0.000000 4.364056 9.670609 8.774978 4.230586 2.872487 8.605092 5.053576 6.443644 4.863426 7.296866 1.429123 7.443496 6.125615 0.000000 3.251636 11.107811 10.607814 4.887349 3.734027 10.205783 6.127716 7.313679 6.459419 8.782285 1.420337 8.561683 7.843567 2.452799 0.000000 2.048019 8.626593 8.323205 2.345697 1.298072 7.794364 3.615357 4.772024 4.146738 6.342712 1.473163 6.031314 5.548181 2.491700 2.541688 0.000000 5.481161 10.910382 9.847643 5.636870 4.278474 9.794019 6.427626 7.829654 6.119382 8.545383 2.460280 8.785904 7.302214 1.406297 2.825042 3.789435 0.000000 4.651565 12.201215 11.507917 6.146849 4.899649 11.224550 7.302705 8.561031 7.449395 9.842841 2.457360 9.751500 8.790942 2.824021 1.411015 3.825561 2.443606 0.000000 5.607429 12.120728 11.173772 6.468353 5.126246 11.048512 7.439402 8.795001 7.313489 9.746982 2.846855 9.859598 8.563551 2.450197 2.451151 4.319225 1.416710 1.412628 0.000000 4.870822 4.834737 5.774931 2.654590 4.013383 4.654622 2.190031 1.096291 3.461164 3.425606 6.325294 2.166982 3.930694 6.876647 7.388335 4.890264 8.282179 8.714055 9.115502 0.000000 5.401557 5.783429 4.849756 2.698645 2.523658 4.665283 2.176383 3.451607 1.092140 3.432989 4.380852 3.933945 2.176385 3.952991 5.800301 3.733887 5.133072 6.658166 6.387429 4.355151 0.000000 7.301745 2.429140 3.975501 4.605492 5.827282 2.689133 3.450794 2.182134 3.934487 2.170274 8.267487 1.092883 3.447935 8.490206 9.491276 6.950026 9.845985 10.721796 10.889366 2.519087 5.026547 0.000000 7.674915 3.974494 2.429913 4.638600 4.936150 2.688098 3.446278 3.927069 2.181164 2.168325 6.914115 3.446612 1.093113 6.381955 8.334034 6.206313 7.421877 9.151414 8.758779 5.023357 2.534639 4.331691 0.000000 2.578886 6.785571 7.095957 1.031397 2.060719 6.243782 2.117555 2.624282 3.395508 4.795050 4.049489 4.020438 4.559142 4.842813 5.010027 2.578775 6.230116 6.364295 6.890102 2.405336 3.725622 4.740978 5.533065 0.000000 4.715450 8.733289 7.730849 3.795276 2.526090 7.624987 4.357118 5.779197 3.944181 6.368160 2.180099 6.649727 5.134284 1.093600 3.439943 2.679027 2.177411 3.917584 3.444637 6.352689 2.960376 7.722881 5.322000 4.586684 0.000000 2.712455 11.380219 11.089323 5.018830 4.073488 10.572310 6.361193 7.406481 6.910440 9.117387 2.181578 8.729562 8.311899 3.447359 1.093894 2.779319 3.918920 2.172362 3.438985 7.318156 6.389715 9.583897 8.911386 4.913992 4.347094 0.000000 6.470316 11.025038 9.754853 6.251811 4.925396 9.845795 6.856851 8.280369 6.326954 8.697868 3.449856 9.106107 7.373917 2.166942 3.920432 4.657825 1.095396 3.437942 2.181900 8.846297 5.269726 10.188995 7.330955 6.955856 2.503379 5.014314 0.000000 5.185617 13.212696 12.577491 7.053327 5.863634 12.263241 8.268061 9.479096 8.491625 10.865426 3.444905 10.710884 9.847067 3.919108 2.170108 4.708382 3.438599 1.095096 2.178437 9.553829 7.729106 11.653951 10.232626 7.166702 5.012657 2.492069 4.346914 0.000000 6.658389 13.078595 12.027773 7.546493 6.197739 11.973783 8.480830 9.851536 8.277315 10.709013 3.942107 10.884095 9.482283 3.441856 3.443794 5.414401 2.183917 2.180888 1.095253 10.197390 7.309850 11.925752 9.600171 7.984163 4.349942 4.342896 2.516645 2.514126 0.000000 0.5668839 0.1135508 0.0946022 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= 200 200 200 200 200 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 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 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 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= 8911 NPrTT= 45865 LenC2= 7374 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.75D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -827.924050748587 -827.909679548843 0.014371199743 -828.257422055209 -0.347742506366 -828.248352976141 0.009069079068 -828.281118985993 -0.032766009852 -828.303311650908 -0.022192664915 -828.305865356187 -0.002553705279 -828.307453893162 -0.001588536975 -828.307517247808 -0.000063354646 -828.307527717079 -0.000010469271 -828.307528114842 -0.000000397763 -828.307528176196 -0.000000061354 -828.307528188937 -0.000000012742 -828.307528189617 -0.000000000680 -828.307528189704 -0.000000000087 -828.307528189730 -0.000000000026 -828.307528190 16 8.167356523135e+02 -4.347150209779e+03 1.491432599498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.88905467e+00 8.43630024e-01 -7.46093890e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008495087 0.024115246 -0.001120622 0.038808962 0.038672418 -0.002831367 0.002699887 -0.054398033 0.004064200 0.030546438 -0.006341527 -0.000684878 -0.019664557 0.003794451 -0.000445846 -0.006357270 0.002644343 -0.000142763 -0.021209623 0.000464450 -0.000068418 0.006721483 0.010146483 -0.000691703 0.002576139 -0.019404255 0.001269681 -0.014747252 0.005929470 -0.000493201 0.007591641 0.017819161 0.000173994 -0.000762784 0.019249067 -0.001415996 -0.013171788 -0.011336289 0.000796135 0.006073433 -0.017887323 -0.008422515 -0.015581809 0.006116702 0.007761117 0.019767341 -0.025625453 0.002321976 0.003017016 -0.007971096 -0.002784193 -0.007367278 0.003718351 0.004188533 -0.012480305 -0.008268662 0.000702696 -0.001088307 0.005975879 -0.000456644 -0.005748254 0.001641270 0.000113885 0.006539688 -0.001818636 0.000157210 0.006074973 -0.002958975 0.000263985 -0.003522850 0.013941454 -0.001085869 0.005950918 0.002013178 -0.001330257 0.003456085 0.006684815 0.000157836 0.000711081 -0.005487341 -0.002622697 -0.004920865 0.002319383 0.002690868 -0.005417055 -0.003748532 -0.000065147 0.054398033 0.012297714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.325632914929 -828.325657925731 -0.000025010802 -828.325658003388 -0.000000077657 -828.325658011827 -0.000000008439 -828.325658039089 -0.000000027263 -828.325658040606 -0.000000001517 -828.325658040983 -0.000000000377 -828.325658040987 -0.000000000004 -828.325658041024 -0.000000000037 -828.325658041 9 8.155813856194e+02 -4.311207749388e+03 1.474117675082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789965 -18.789916 -14.201849 -14.102852 -14.084429 -10.017504 -9.992994 -9.971522 -9.954512 -9.943596 -9.942788 -9.942220 -9.936518 -9.930617 -9.930497 -9.929326 -9.928462 -9.928003 -1.098050 -0.991119 -0.942456 -0.851614 -0.813625 -0.795581 -0.760594 -0.735817 -0.715574 -0.707720 -0.697508 -0.650072 -0.620111 -0.589388 -0.570322 -0.556549 -0.555450 -0.525150 -0.502324 -0.482447 -0.463980 -0.459765 -0.449595 -0.435478 -0.428611 -0.426661 -0.418381 -0.411466 -0.410151 -0.400870 -0.395189 -0.386025 -0.370513 -0.345855 -0.339243 -0.334768 -0.324020 -0.309957 -0.284971 -0.280979 -0.275477 -0.264893 -0.256300 -0.255155 -0.248775 -0.248694 -0.229368 -0.208955 -0.131580 -0.101598 -0.085240 -0.069183 -0.058398 -0.037948 -0.015129 0.008047 0.035827 0.037640 0.055676 0.067371 0.078322 0.079668 0.088216 0.101109 0.106400 0.109987 0.120393 0.124792 0.136953 0.140719 0.153259 0.165604 0.166606 0.170634 0.179587 0.188715 0.196411 0.204979 0.215398 0.229957 0.245798 0.247531 0.256134 0.259519 0.267243 0.276663 0.287751 0.293713 0.305197 0.312011 0.316623 0.318995 0.322279 0.326130 0.327689 0.339458 0.341591 0.352004 0.354999 0.356352 0.357381 0.373857 0.374215 0.377778 0.378948 0.383624 0.387759 0.393930 0.403006 0.408748 0.409790 0.417519 0.422071 0.437698 0.445889 0.455137 0.462523 0.467827 0.468253 0.508509 0.520072 0.521147 0.539914 0.561337 0.568218 0.568911 0.581099 0.592058 0.594999 0.596298 0.603866 0.610922 0.628544 0.645115 0.655489 0.670574 0.678101 0.682980 0.692432 0.707640 0.740903 0.782847 0.803196 0.826671 0.859952 0.876045 0.889352 0.892507 0.899254 0.913997 0.929656 0.941292 0.958633 0.971584 1.004136 1.031641 1.033539 1.074326 1.085374 1.107857 1.138198 1.169626 1.174555 1.226331 1.261714 1.300983 1.311681 1.349067 1.408563 1.431973 1.472737 1.522949 1.551892 1.752892 8.054391 22.234238 22.265799 22.477616 22.513986 22.534454 22.541394 22.577299 22.591589 22.643146 22.660988 22.682827 22.737986 22.754725 31.351149 31.432856 31.520004 41.457103 41.564885 29.116844 29.117180 22.046915 22.044924 22.045008 15.956309 15.956379 15.954621 15.954923 15.954548 15.954721 15.954477 15.954523 15.954366 15.954763 15.956023 15.955762 15.955804 2.487496 2.044189 2.813810 1.764362 1.586982 1.615598 0.887561 1.693188 1.622103 1.709102 1.618670 1.960426 1.597952 1.626966 1.495053 1.623932 1.834813 1.255926 1.293349 2.385278 1.270594 1.684185 1.851730 1.359354 1.316111 1.306674 2.139238 1.274288 1.287342 1.308919 1.194544 1.628051 1.034140 1.085371 1.402821 1.428095 1.361236 1.136259 0.964012 1.531037 0.941011 1.474543 1.847541 1.543930 1.147192 2.377176 2.581334 1.609118 2.331167 1.802867 1.609873 1.416189 1.390848 1.843903 1.770636 0.721083 0.302169 0.227367 1.922045 1.524845 2.097474 1.874443 1.730970 2.154277 1.493886 1.530521 1.355655 1.256249 1.390974 1.436508 1.991338 1.589863 1.843771 1.926524 1.255671 1.465865 1.077479 1.019152 2.052946 1.645781 1.776304 1.277355 1.774393 1.272197 1.446646 1.733382 1.363326 1.640445 1.353009 1.408831 1.678638 1.338947 1.599613 1.928252 1.671367 1.792092 1.565305 1.648823 1.627312 1.442981 1.560882 1.669265 1.642222 1.751454 2.266216 1.473496 2.075463 2.066919 2.323653 1.511922 2.161781 2.324909 2.055593 2.142950 1.190359 2.138331 1.445436 1.784898 1.774917 2.377749 1.989193 2.032071 2.637986 2.346576 2.106395 2.016951 2.263471 3.198365 2.045172 2.408512 3.013700 2.784872 2.181636 2.137181 1.944826 2.483934 2.283397 2.638814 2.289939 2.570508 2.312038 2.405073 2.666518 2.286874 2.647719 2.795090 2.875332 2.657421 2.762975 2.860116 2.889887 2.717519 2.843186 2.878475 2.904207 2.939420 2.999832 2.776169 2.991790 2.604955 2.661316 2.577746 2.585257 2.651398 2.698576 2.811521 2.991419 3.689424 3.931107 2.972860 2.960457 4.068626 4.771590 5.360927 3.502880 57.410751 57.406403 57.406692 57.411896 57.404768 57.406117 57.400953 57.392618 57.389821 57.396724 57.398397 57.382183 57.380686 80.067881 80.092213 80.042677 105.852068 105.838578 8.155813856194D+02 PT3279.700S 2017-04-20T18:04:57.000+02:00 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H 0.002884 -0.214884 -0.213143 -0.412301 0.044936 0.027627 0.499562 -0.394675 -0.344243 0.389149 0.540314 -0.357860 -0.360139 -0.380201 -0.345679 -0.402064 -0.228723 -0.234984 -0.232030 0.241151 0.280269 0.288436 0.288902 0.284597 0.262138 0.250413 0.240394 0.239633 0.240519 0.00000 -10.01750 -9.99299 -9.97152 -9.95451 -9.94360 -9.94279 -9.94222 -9.93652 -9.93062 -9.93050 -9.92933 -9.92846 -9.92800 -1.09805 -0.99112 -0.94246 -0.85161 -0.81362 -0.79558 -0.76059 -0.73582 -0.71557 -0.70772 -0.69751 -0.65007 -0.62011 -0.58939 -0.57032 -0.55655 -0.55545 -0.52515 -0.50232 -0.48245 -0.46398 -0.45976 -0.44960 -0.43548 -0.42861 -0.42666 -0.41838 -0.41147 -0.41015 -0.40087 -0.39519 -0.38603 -0.37051 -0.34586 -0.33924 -0.33477 -0.32402 -0.30996 -0.28497 -0.28098 -0.27548 -0.26489 -0.25630 -0.25516 -0.24878 -0.24869 -0.22937 -0.20896 -0.13158 -0.10160 -0.08524 -0.06918 -0.05840 -0.03795 -0.01513 0.00805 0.03583 0.03764 0.05568 0.06737 0.07832 0.07967 0.08822 0.10111 0.10640 0.10999 0.12039 0.12479 0.13695 0.14072 0.15326 0.16560 0.16661 0.17063 0.17959 0.18871 0.19641 0.20498 0.21540 0.22996 0.24580 0.24753 0.25613 0.25952 0.26724 0.27666 0.28775 0.29371 0.30520 0.31201 0.31662 0.31900 0.32228 0.32613 0.32769 0.33946 0.34159 0.35200 0.35500 0.35635 0.35738 0.37386 0.37422 0.37778 0.37895 0.38362 0.38776 0.39393 0.40301 0.40875 0.40979 0.41752 0.42207 0.43770 0.44589 0.45514 0.46252 0.46783 0.46825 0.50851 0.52007 0.52115 0.53991 0.56134 0.56822 0.56891 0.58110 0.59206 0.59500 0.59630 0.60387 0.61092 0.62854 0.64511 0.65549 0.67057 0.67810 0.68298 0.69243 0.70764 0.74090 0.78285 0.80320 0.82667 0.85995 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-2.49455 1.38487 0.87995 0.49499 1.82567 2.25379 -0.20292 -0.71854 0.40497 -0.55512 0.90200 -2.02134 -0.31352 -0.01624 -0.01003 0.04005 -0.01513 -0.06319 0.10721 0.01490 0.00358 0.00514 -0.07675 0.00844 0.07069 0.02206 -0.00193 -0.00471 -0.03846 -0.00422 -0.00543 0.00625 -0.00103 0.00009 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21688 0.77518 1.34425 0.97307 1.33971 0.55646 0.23541 0.56887 0.01704 0.00988 0.01876 1.13276 0.85884 0.98996 0.93013 1.08271 1.15498 1.04936 0.30259 0.34267 0.37865 1.13276 0.85884 0.99006 0.93016 1.36679 0.87284 1.04734 0.45565 0.18969 0.37734 1.15910 0.83111 0.82463 0.76021 0.92577 0.97744 1.20114 0.11830 0.17213 0.45140 1.15967 0.83032 0.88558 0.71828 0.89707 1.10926 0.92411 -0.07068 0.22828 0.27455 1.15966 0.83047 0.89343 0.64690 0.99546 0.94982 0.96495 0.15799 0.06631 0.31546 1.17441 0.81409 0.77361 0.29586 0.84010 0.94067 0.78894 -0.08638 -0.23282 0.18606 1.17431 0.81415 0.74569 0.55898 0.90512 0.93085 0.79922 0.06999 0.14067 0.25759 1.17432 0.81413 0.74914 0.54794 0.94691 0.89984 0.78771 0.09408 0.07804 0.24128 1.17435 0.81405 0.76551 0.35581 0.79926 0.92518 0.86154 -0.08877 -0.22066 0.22729 1.17436 0.81396 0.75708 0.40953 0.90092 0.90232 0.80313 -0.20742 -0.25989 0.21095 1.17439 0.81406 0.75668 0.55676 0.95419 0.91960 0.73757 0.12188 0.09482 0.21075 1.17439 0.81403 0.75600 0.56580 0.91092 0.96502 0.73389 0.05522 0.14737 0.21491 1.17439 0.81402 0.75522 0.55534 0.95619 0.89790 0.75189 0.16472 0.06383 0.22840 1.17439 0.81402 0.75480 0.55296 0.90583 0.95299 0.75040 0.01865 0.16064 0.23705 1.17461 0.81389 0.76005 0.72189 0.90176 0.74719 0.83798 0.07110 0.07988 0.24794 1.17441 0.81414 0.75580 0.52544 0.91195 0.94194 0.75175 -0.05239 0.15121 0.24144 1.17441 0.81414 0.75704 0.52192 0.93905 0.91521 0.75195 0.13256 -0.01573 0.24025 1.17444 0.81416 0.75871 0.52843 0.93096 0.92296 0.74221 0.08258 0.03922 0.23625 0.51253 0.24949 0.51056 0.21967 0.50629 0.20623 0.50629 0.20733 0.48220 0.21314 0.51391 0.22566 0.51138 0.24730 0.51487 0.24980 0.51507 0.24965 0.51487 0.24840 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H -0.055518 -0.222639 -0.221468 -0.421232 0.043554 0.019549 0.505453 -0.396578 -0.333391 0.386435 0.495056 -0.340702 -0.337566 -0.361899 -0.321727 -0.356291 -0.215687 -0.230795 -0.229919 0.237982 0.269775 0.287480 0.286379 0.304660 0.260422 0.241322 0.235327 0.235286 0.236731 0.00000 -2.81416188e+00 6.45996296e-01 9.80884565e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1529 1.6420 0.2493 7.3432 -147.5446 -109.6918 -124.1872 18.0284 1.5683 0.6449 -20.4034 17.4494 2.9540 18.0284 1.5683 0.6449 -370.9400 -77.5854 -7.3400 1.1199 16.0518 12.0560 47.7970 -29.6980 -1.0140 -4.5288 -11710.6974 -1758.3638 -150.5959 726.1846 169.6133 384.4954 -52.0900 123.2360 -63.5386 -2050.1408 -1861.5768 -357.6443 -23.0766 53.5325 54.0203 0 -828.325658 4.706E-9 8.011E-6 -15.1694004,12.9731903,2.1962101,13.4036519,1.1659735,0.4794729 C01 [X(C13H10Br1N3O2)] -2.8141619 0.6459963 0.0980885 @ 0.000009499 0.000006005 0.000002945 -0.000005948 -0.000009681 -0.000003617 -0.000000969 0.000010089 -0.000001234 0.000030711 0.000011314 -0.000002380 -0.000007335 -0.000009813 0.000001332 -0.000009549 -0.000004360 0.000000177 -0.000010968 0.000004197 0.000004361 0.000009974 -0.000000565 -0.000000644 0.000008306 -0.000009943 -0.000002706 0.000029872 -0.000007435 -0.000003176 0.000002916 0.000027412 0.000004391 -0.000011711 0.000000561 0.000002157 -0.000018146 0.000001893 -0.000002352 -0.000009752 -0.000015219 -0.000004500 0.000007210 -0.000006532 -0.000000533 -0.000015417 -0.000009808 0.000002651 0.000010834 0.000008520 0.000000723 0.000000153 0.000000445 0.000003001 -0.000009687 0.000003030 -0.000001717 -0.000000425 -0.000002330 0.000002124 -0.000000641 0.000000962 -0.000000344 0.000003187 -0.000003369 0.000000261 0.000001455 -0.000002023 -0.000001545 -0.000004396 -0.000001110 0.000001899 -0.000003072 -0.000000182 -0.000001742 -0.000002645 -0.000000560 0.000001862 -0.000001043 0.000001332 -0.000001461 -0.000000605 0.000002648 0.000000083 -0.000001810 0.000004522 -0.000000015 310.0619999999998 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,13,11,7,10,16,1,4,5,6,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29BrO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s6;;s8s10;s9s10;s11;s11;s1s5s11;s14;s15;s17s18;s8;s9;s12;s13;s4;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000013753 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.0619999999998 0 1 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,13,11,7,10,16,1,4,5,6,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29BrO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s6;;s8s10;s9s10;s11;s11;s1s5s11;s14;s15;s17s18;s8;s9;s12;s13;s4;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8867.inp" -scrdir="/scratch/" chk=000013753-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 000013753 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000042 0.055550 0.014982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.876515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.1830236703 211 491 211 66 66 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 0 310.0619999999998 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,13,11,7,10,16,1,4,5,6,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29BrO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s6;;s8s10;s9s10;s11;s11;s1s5s11;s14;s15;s17s18;s8;s9;s12;s13;s4;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.357797 0.000000 9.515138 2.285022 0.000000 3.118754 6.382740 6.396525 0.000000 2.907651 7.375615 7.025403 1.360223 0.000000 8.758502 1.295468 1.295276 5.676219 6.509055 0.000000 4.505017 5.019066 5.018593 1.400048 2.405757 4.276599 0.000000 5.203161 4.175386 4.802849 2.426339 3.685888 3.771154 1.424776 0.000000 5.500097 4.807269 4.178949 2.463630 2.850435 3.775302 1.423635 2.468192 0.000000 7.292667 2.373996 2.374240 4.205588 5.065887 1.470674 2.805926 2.429148 2.433835 0.000000 3.025549 9.767935 9.197550 3.713619 2.442557 8.828426 4.845543 6.113464 5.065758 7.422192 0.000000 6.597993 2.774354 3.652464 3.711805 4.853037 2.490179 2.448980 1.401597 2.842005 1.415178 7.294233 0.000000 6.833201 3.653540 2.777515 3.733604 4.251210 2.491829 2.444072 2.834419 1.401869 1.415355 6.440298 2.467640 0.000000 4.364056 9.670608 8.774977 4.230586 2.872486 8.605092 5.053576 6.443643 4.863426 7.296865 1.429124 7.443495 6.125614 0.000000 3.251637 11.107811 10.607813 4.887350 3.734027 10.205783 6.127716 7.313678 6.459419 8.782285 1.420336 8.561683 7.843567 2.452799 0.000000 2.048020 8.626593 8.323205 2.345697 1.298072 7.794364 3.615357 4.772024 4.146738 6.342711 1.473163 6.031313 5.548181 2.491699 2.541688 0.000000 5.481162 10.910382 9.847642 5.636871 4.278475 9.794019 6.427627 7.829654 6.119382 8.545383 2.460280 8.785904 7.302214 1.406298 2.825042 3.789435 0.000000 4.651565 12.201214 11.507916 6.146849 4.899648 11.224549 7.302705 8.561030 7.449394 9.842841 2.457359 9.751500 8.790941 2.824021 1.411015 3.825561 2.443606 0.000000 5.607430 12.120728 11.173772 6.468354 5.126247 11.048512 7.439403 8.795001 7.313490 9.746982 2.846855 9.859598 8.563551 2.450198 2.451151 4.319225 1.416711 1.412628 0.000000 4.870822 4.834737 5.774932 2.654589 4.013382 4.654622 2.190031 1.096291 3.461164 3.425607 6.325294 2.166983 3.930694 6.876646 7.388335 4.890264 8.282179 8.714055 9.115502 0.000000 5.401557 5.783429 4.849756 2.698645 2.523657 4.665282 2.176382 3.451607 1.092140 3.432989 4.380852 3.933944 2.176385 3.952990 5.800301 3.733886 5.133071 6.658165 6.387429 4.355151 0.000000 7.301745 2.429140 3.975501 4.605491 5.827281 2.689133 3.450793 2.182134 3.934487 2.170274 8.267487 1.092883 3.447935 8.490205 9.491275 6.950025 9.845985 10.721795 10.889366 2.519087 5.026546 0.000000 7.674916 3.974493 2.429912 4.638600 4.936150 2.688097 3.446278 3.927070 2.181164 2.168324 6.914116 3.446611 1.093113 6.381955 8.334034 6.206313 7.421878 9.151414 8.758779 5.023357 2.534639 4.331690 0.000000 2.578887 6.785570 7.095957 1.031397 2.060719 6.243781 2.117555 2.624281 3.395508 4.795049 4.049490 4.020438 4.559141 4.842813 5.010027 2.578775 6.230116 6.364295 6.890103 2.405335 3.725621 4.740977 5.533065 0.000000 4.715450 8.733289 7.730849 3.795276 2.526090 7.624987 4.357119 5.779197 3.944182 6.368160 2.180100 6.649727 5.134283 1.093599 3.439943 2.679026 2.177411 3.917584 3.444638 6.352688 2.960376 7.722881 5.322001 4.586684 0.000000 2.712455 11.380218 11.089322 5.018830 4.073488 10.572309 6.361193 7.406480 6.910440 9.117387 2.181578 8.729562 8.311899 3.447359 1.093895 2.779319 3.918920 2.172362 3.438986 7.318155 6.389715 9.583897 8.911386 4.913992 4.347094 0.000000 6.470317 11.025038 9.754853 6.251812 4.925396 9.845795 6.856851 8.280369 6.326954 8.697868 3.449856 9.106107 7.373917 2.166943 3.920432 4.657825 1.095396 3.437942 2.181901 8.846297 5.269726 10.188995 7.330955 6.955857 2.503379 5.014314 0.000000 5.185617 13.212695 12.577490 7.053327 5.863633 12.263240 8.268061 9.479095 8.491625 10.865425 3.444904 10.710884 9.847066 3.919108 2.170107 4.708382 3.438599 1.095095 2.178437 9.553828 7.729106 11.653950 10.232626 7.166702 5.012656 2.492070 4.346914 0.000000 6.658390 13.078595 12.027773 7.546494 6.197739 11.973783 8.480830 9.851535 8.277315 10.709012 3.942107 10.884095 9.482283 3.441857 3.443794 5.414401 2.183917 2.180888 1.095252 10.197389 7.309850 11.925752 9.600172 7.984163 4.349942 4.342896 2.516645 2.514126 0.000000 C13H10BrN3O2 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 0 310.0619999999998 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,13,11,7,10,16,1,4,5,6,2,3/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29BrO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s6;;s8s10;s9s10;s11;s11;s1s5s11;s14;s15;s17s18;s8;s9;s12;s13;s4;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5668838 0.1135508 0.0946022 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= 8911 NPrTT= 45865 LenC2= 7374 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.75D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -827.940260704306 -827.855921183576 0.084339520730 -828.256121160337 -0.400199976761 -828.238332703105 0.017788457232 -828.284113708013 -0.045781004908 -828.318982465049 -0.034868757037 -828.321081103161 -0.002098638112 -828.325557542716 -0.004476439555 -828.325732706253 -0.000175163538 -828.325762203827 -0.000029497574 -828.325763191489 -0.000000987662 -828.325763386826 -0.000000195337 -828.325763430551 -0.000000043725 -828.325763431983 -0.000000001432 -828.325763432654 -0.000000000671 -828.325763432726 -0.000000000072 -828.325763432723 0.000000000003 -828.325763433 17 8.155808061982e+02 -4.311206479358e+03 1.474116886056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049166. IVT= 155047 IEndB= 155047 NGot= 939524096 MDV= 689238889 LenX= 689238889 LenY= 689193927 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= 22366 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= 939523591 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903005. 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= 22366 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= 1.06D-14 1.11D-09 XBig12= 2.14D+03 3.98D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 6.44D+02 5.09D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 2.06D+00 2.57D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 2.11D-03 6.26D-03. 81 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 6.41D-07 1.07D-04. 23 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 6.41D-11 1.46D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 2.17D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.88D-14 Solved reduced A of dimension 454 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.048 13.081 223.691 0.353 -0.130 66.443 930.733 -1.282 526.501 1.067 -0.262 96.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1778.100S 2017-04-20T18:12:35.000+02:00 -18.78997 -18.78991 -14.20185 -14.10285 -14.08443 -10.01751 -9.99301 -9.97153 -9.95453 -9.94361 -9.94280 -9.94224 -9.93654 -9.93063 -9.93051 -9.92934 -9.92847 -9.92802 -1.09805 -0.99112 -0.94246 -0.85162 -0.81364 -0.79559 -0.76060 -0.73582 -0.71558 -0.70773 -0.69751 -0.65008 -0.62011 -0.58939 -0.57033 -0.55655 -0.55545 -0.52516 -0.50234 -0.48245 -0.46399 -0.45976 -0.44960 -0.43548 -0.42861 -0.42666 -0.41839 -0.41147 -0.41016 -0.40088 -0.39519 -0.38603 -0.37053 -0.34587 -0.33925 -0.33477 -0.32403 -0.30997 -0.28498 -0.28099 -0.27549 -0.26490 -0.25630 -0.25516 -0.24877 -0.24870 -0.22937 -0.20896 -0.13158 -0.10160 -0.08525 -0.06919 -0.05841 -0.03795 -0.01513 0.00802 0.03579 0.03757 0.05565 0.06735 0.07830 0.07966 0.08821 0.10109 0.10638 0.10998 0.12038 0.12478 0.13695 0.14070 0.15325 0.16559 0.16658 0.17063 0.17953 0.18870 0.19640 0.20494 0.21539 0.22993 0.24576 0.24736 0.25612 0.25939 0.26723 0.27662 0.28769 0.29370 0.30521 0.31200 0.31657 0.31902 0.32227 0.32611 0.32768 0.33945 0.34159 0.35197 0.35494 0.35634 0.35736 0.37381 0.37417 0.37769 0.37882 0.38361 0.38770 0.39386 0.40299 0.40871 0.40974 0.41750 0.42207 0.43769 0.44588 0.45512 0.46254 0.46782 0.46824 0.50851 0.52003 0.52114 0.53991 0.56133 0.56821 0.56892 0.58113 0.59206 0.59501 0.59631 0.60388 0.61095 0.62860 0.64516 0.65555 0.67061 0.67811 0.68298 0.69245 0.70765 0.74089 0.78284 0.80320 0.82671 0.85993 0.87604 0.88932 0.89250 0.89922 0.91398 0.92966 0.94128 0.95859 0.97153 1.00415 1.03163 1.03354 1.07432 1.08532 1.10778 1.13816 1.16960 1.17454 1.22630 1.26167 1.30094 1.31168 1.34903 1.40858 1.43198 1.47276 1.52297 1.55190 1.75289 8.05436 22.23422 22.26578 22.47760 22.51397 22.53444 22.54138 22.57729 22.59158 22.64313 22.66097 22.68281 22.73797 22.75471 31.35115 31.43285 31.52000 41.45710 41.56488 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H H -0.055448 -0.222652 -0.221452 -0.421169 0.043596 0.019525 0.505398 -0.396600 -0.333516 0.386654 0.494839 -0.340816 -0.337632 -0.361738 -0.321661 -0.356394 -0.215663 -0.230804 -0.229959 0.238007 0.269825 0.287524 0.286413 0.304659 0.260371 0.241315 0.235327 0.235291 0.236759 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 Br O O N N N C C C C C C C C C C C C C -0.055448 -0.222652 -0.221452 -0.116510 0.043596 0.019525 0.505398 -0.158593 -0.063690 0.386654 0.494839 -0.053292 -0.051218 -0.101367 -0.080346 -0.356394 0.019664 0.004488 0.006800 0.00000 2.87015727e+00 -3.29301987e-01 -2.12171798e-03 4.61047562e+02 1.30809756e+01 2.23690957e+02 3.53176822e-01 -1.29953404e-01 6.64425049e+01 -0.0006 -0.0006 -0.0004 3.6943 8.4555 8.7574 28.6702 36.1468 40.1779 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 28.3970 36.0192 40.0099 43.8925 77.7697 101.9653 130.7834 137.2913 153.8474 210.8288 253.5006 274.5221 280.1684 312.7285 393.4129 399.8575 418.3461 439.5622 448.7482 498.0265 512.2802 554.2250 562.9269 614.1687 622.9513 634.4100 640.5043 664.7110 667.0695 691.7157 732.8357 771.5643 773.9713 825.7730 828.8415 851.3741 858.4437 892.2476 937.1289 981.0639 986.4678 986.6754 993.6797 996.0081 1002.9395 1027.1357 1078.6207 1096.4435 1098.6947 1120.4019 1171.3929 1176.5092 1194.4202 1223.9423 1241.3680 1286.3272 1309.6738 1321.0584 1351.8847 1382.0219 1399.0666 1436.5013 1439.9819 1474.3222 1479.6752 1514.3831 1578.7877 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