Gaussian 09 GINC-KIMIK2069 CBGUSER 000068416 EM64L-G09RevD.01 4-Jun-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 276.02259999999984 0 1 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19811.inp" -scrdir="/scratch/" chk=000068416.chk nprocshared=4 mem=3GB #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 000068416 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 13 13 15 15 16 16 12 10 11 14 10 14 21 11 14 22 8 9 10 11 12 17 18 13 19 20 15 16 23 24 25 26 27 1.8725 1.2307 1.2308 1.2322 1.3869 1.3897 1.0163 1.3869 1.3896 1.0163 1.5392 1.5356 1.5254 1.5254 1.4998 1.0989 1.1 1.4925 1.0956 1.0982 1.34 1.3377 1.0869 1.0852 1.0848 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 2 2 5 3 3 6 1 1 8 9 9 16 4 4 5 12 12 24 13 13 26 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 21 21 14 22 22 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 5 7 7 6 7 7 8 15 15 16 23 23 5 6 6 24 25 25 26 27 27 126.9136 116.539 116.3298 126.9168 116.5343 116.3304 109.294 107.0247 107.0239 109.5217 109.5248 114.3084 112.2471 110.9658 109.599 110.2542 109.1422 104.3204 110.7766 112.6026 110.5704 105.8099 109.9907 106.9155 122.3036 122.8782 114.7179 122.3049 122.8805 114.7149 115.7412 121.3027 122.9016 123.6869 118.2129 118.0848 122.4073 122.4207 115.1256 121.6091 121.475 116.9106 120.3871 121.6774 117.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 21 21 10 10 21 21 14 14 22 22 11 11 22 22 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 17 17 18 18 7 7 19 19 20 20 1 1 8 8 9 9 23 23 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 2 5 2 5 2 5 3 6 3 6 3 6 1 15 1 15 1 15 16 23 16 23 16 23 24 25 24 25 26 27 26 27 169.2862 -14.2583 -5.1245 171.331 -179.7485 -2.1737 -5.3276 172.2471 -169.2384 14.2961 5.1606 -171.3049 179.7273 2.1529 5.3183 -172.2561 -58.3056 177.826 63.1424 -176.8259 59.3057 -55.3779 60.2179 -63.6505 -178.3341 -173.9173 67.8154 -51.7138 -56.9652 -175.2325 65.2383 69.1298 -49.1375 -168.6667 87.4109 -89.0218 -30.9614 152.606 -154.2763 29.291 -87.437 89.0057 30.9364 -152.6209 154.2497 -29.3076 -94.9033 87.7532 29.3609 -147.9826 143.3875 -33.956 119.0554 -62.4032 -118.6238 59.9176 -3.486 175.0554 1.5875 -177.5483 178.7868 -0.349 179.3194 -0.71 0.7763 -179.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6530 LenP2D= 22435. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 1.60D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00258 0.00454 0.00559 0.00797 0.01402 0.01722 0.01811 0.01846 0.01870 0.01981 0.02316 0.02891 0.02910 0.02931 0.03168 0.03398 0.03597 0.04123 0.04484 0.05247 0.05450 0.05635 0.05917 0.07905 0.08981 0.09614 0.12942 0.13190 0.14752 0.15445 0.15846 0.15943 0.15996 0.16001 0.16013 0.16071 0.16570 0.18321 0.21995 0.22434 0.22776 0.23452 0.23625 0.24585 0.24881 0.24992 0.25245 0.25635 0.28166 0.29088 0.29800 0.30523 0.33388 0.33769 0.33913 0.34065 0.34172 0.35067 0.35240 0.35396 0.35421 0.35554 0.35822 0.43959 0.44943 0.44952 0.45024 0.46881 0.47476 0.57326 0.58723 0.87302 0.90065 0.90722 RFO step: Lambda=-3.80720046D-07. 1 2 3 0.00134186 0.00000122 0.00000000 0.00000102 0.00000036 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.74366 2.37546 2.37184 2.37079 2.65477 2.66357 1.93797 2.66414 2.65536 1.93806 3.02241 2.95008 2.91466 2.90591 2.85595 2.08821 2.09062 2.86766 2.08817 2.08675 2.55519 2.56339 2.07809 2.06476 2.07290 2.07114 2.07298 2.22514 2.04285 2.01491 2.21768 2.03990 2.01896 1.92462 1.80028 1.91657 1.91368 1.91452 1.99128 2.03418 1.90281 1.83209 1.91532 1.89762 1.87427 1.97852 1.86965 1.87565 1.91269 1.92199 1.90331 2.10428 2.13925 2.03689 2.10118 2.14906 2.03256 2.00050 2.07473 2.20667 2.17086 2.02307 2.08915 2.13936 2.14852 1.99505 2.14213 2.08758 2.05348 2.11937 2.12188 2.04193 3.09770 -0.12171 -0.01705 3.04673 3.12064 -0.04417 -0.04743 3.07094 -2.90543 0.26503 0.10649 -3.00623 3.08465 -0.03359 0.07138 -3.04685 -1.15749 2.94639 0.94281 3.08327 0.90396 -1.09962 0.95421 -1.22510 3.05451 3.11662 1.00457 -1.03862 -1.19585 2.97528 0.93210 1.00370 -1.10836 3.13165 1.31799 -1.74409 -0.73215 2.48895 -2.88722 0.33388 -1.49844 1.61342 0.61934 -2.55199 2.77396 -0.39737 -1.61834 1.57887 0.55461 -2.53137 2.59988 -0.48610 1.90057 -1.25630 -2.29499 0.83133 -0.20131 2.92501 0.04074 -3.10106 3.12460 -0.01720 3.12959 -0.01633 0.00381 3.14108 -0.00003 -0.00002 -0.00005 0.00002 0.00008 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00011 -0.00013 0.00005 0.00003 0.00003 -0.00006 -0.00001 -0.00006 -0.00002 0.00003 -0.00005 -0.00006 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00007 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00005 0.00000 -0.00003 0.00003 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00000 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00000 0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00007 -0.00005 -0.00001 0.00001 0.00013 -0.00009 -0.00002 0.00000 -0.00001 -0.00002 0.00010 -0.00027 0.00003 0.00002 0.00005 -0.00011 -0.00004 -0.00021 0.00004 0.00000 -0.00007 -0.00012 -0.00005 -0.00006 0.00001 -0.00003 -0.00001 -0.00006 -0.00002 0.00005 0.00003 -0.00002 0.00001 0.00031 -0.00004 -0.00025 -0.00015 0.00026 -0.00013 -0.00018 0.00007 0.00013 0.00001 -0.00017 0.00017 0.00015 0.00028 -0.00027 0.00008 -0.00026 0.00003 -0.00008 0.00008 0.00002 0.00002 -0.00005 0.00003 -0.00005 -0.00008 0.00014 -0.00013 -0.00002 0.00014 0.00003 -0.00003 0.00001 0.00008 -0.00014 0.00006 -0.00002 0.00006 -0.00004 -0.00104 -0.00082 -0.00037 -0.00015 0.00041 0.00051 -0.00025 -0.00016 0.00003 -0.00012 0.00020 0.00006 0.00010 0.00001 -0.00007 -0.00017 -0.00058 -0.00051 -0.00080 -0.00052 -0.00045 -0.00075 -0.00022 -0.00015 -0.00044 0.00020 -0.00019 -0.00023 0.00024 -0.00015 -0.00019 0.00015 -0.00024 -0.00028 0.00121 0.00098 0.00094 0.00071 0.00080 0.00058 -0.00061 -0.00047 -0.00022 -0.00007 -0.00031 -0.00017 0.00040 0.00030 0.00036 0.00026 0.00048 0.00038 0.00197 0.00190 0.00249 0.00242 0.00241 0.00234 0.00023 0.00005 0.00033 0.00015 0.00003 -0.00018 0.00010 -0.00011 -0.00041 -0.00004 -0.00008 0.00002 0.00015 -0.00008 -0.00004 -0.00001 -0.00001 -0.00002 -0.00074 -0.00028 0.00023 0.00029 0.00028 -0.00008 0.00000 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 -0.00004 -0.00006 0.00004 0.00000 -0.00003 -0.00008 -0.00003 0.00010 0.00001 0.00002 0.00002 0.00024 -0.00006 -0.00012 0.00010 0.00010 -0.00026 -0.00030 0.00030 0.00010 0.00029 -0.00060 0.00024 -0.00016 0.00013 -0.00021 0.00018 0.00017 -0.00011 -0.00007 0.00017 0.00000 0.00005 -0.00004 -0.00004 0.00017 0.00017 -0.00040 0.00000 -0.00011 0.00011 0.00005 -0.00010 0.00008 0.00017 -0.00021 0.00005 -0.00007 0.00005 0.00003 -0.00247 -0.00100 -0.00180 -0.00033 -0.00087 0.00054 -0.00153 -0.00011 -0.00075 0.00040 -0.00027 0.00087 0.00121 -0.00022 0.00074 -0.00069 0.00078 0.00036 -0.00010 0.00058 0.00017 -0.00029 0.00098 0.00057 0.00011 -0.00088 -0.00109 -0.00092 -0.00077 -0.00098 -0.00080 -0.00095 -0.00116 -0.00099 0.00281 0.00132 0.00252 0.00103 0.00249 0.00100 0.00013 -0.00105 0.00042 -0.00076 0.00045 -0.00073 -0.00307 -0.00177 -0.00265 -0.00135 -0.00255 -0.00125 -0.00229 -0.00240 -0.00211 -0.00222 -0.00203 -0.00214 0.00036 0.00133 -0.00099 -0.00002 -0.00041 0.00050 -0.00029 0.00062 -0.00048 -0.00009 -0.00009 0.00003 0.00028 -0.00017 -0.00006 -0.00001 -0.00002 -0.00004 -0.00064 -0.00055 0.00026 0.00031 0.00033 -0.00019 -0.00005 -0.00023 -0.00002 0.00007 -0.00009 -0.00016 -0.00009 -0.00012 0.00005 -0.00003 -0.00004 -0.00014 -0.00004 0.00015 0.00004 0.00000 0.00003 0.00055 -0.00011 -0.00037 -0.00005 0.00036 -0.00039 -0.00049 0.00037 0.00023 0.00030 -0.00077 0.00041 -0.00001 0.00041 -0.00048 0.00026 -0.00009 -0.00008 -0.00015 0.00025 0.00002 0.00007 -0.00009 -0.00001 0.00012 0.00008 -0.00026 -0.00013 -0.00012 0.00025 0.00007 -0.00013 0.00009 0.00025 -0.00035 0.00010 -0.00009 0.00010 -0.00001 -0.00351 -0.00181 -0.00218 -0.00048 -0.00046 0.00105 -0.00178 -0.00027 -0.00072 0.00028 -0.00007 0.00093 0.00131 -0.00021 0.00067 -0.00085 0.00020 -0.00014 -0.00090 0.00006 -0.00028 -0.00104 0.00076 0.00042 -0.00034 -0.00068 -0.00128 -0.00114 -0.00053 -0.00113 -0.00100 -0.00080 -0.00140 -0.00127 0.00402 0.00230 0.00346 0.00174 0.00330 0.00158 -0.00049 -0.00151 0.00019 -0.00083 0.00013 -0.00090 -0.00267 -0.00147 -0.00229 -0.00109 -0.00207 -0.00087 -0.00031 -0.00050 0.00038 0.00020 0.00038 0.00020 0.00059 0.00138 -0.00065 0.00014 -0.00038 0.00031 -0.00019 0.00051 3.74318 2.37537 2.37175 2.37082 2.65505 2.66340 1.93791 2.66413 2.65534 1.93802 3.02177 2.94954 2.91492 2.90622 2.85628 2.08803 2.09057 2.86743 2.08816 2.08682 2.55510 2.56323 2.07800 2.06464 2.07295 2.07111 2.07293 2.22500 2.04281 2.01506 2.21772 2.03990 2.01899 1.92517 1.80017 1.91620 1.91363 1.91488 1.99089 2.03369 1.90318 1.83232 1.91561 1.89685 1.87468 1.97851 1.87006 1.87517 1.91294 1.92190 1.90323 2.10413 2.13950 2.03691 2.10125 2.14898 2.03255 2.00062 2.07481 2.20641 2.17074 2.02295 2.08940 2.13944 2.14839 1.99514 2.14237 2.08723 2.05359 2.11928 2.12199 2.04191 3.09419 -0.12352 -0.01922 3.04625 3.12018 -0.04313 -0.04921 3.07067 -2.90615 0.26531 0.10642 -3.00530 3.08596 -0.03380 0.07205 -3.04770 -1.15729 2.94624 0.94191 3.08333 0.90368 -1.10066 0.95497 -1.22468 3.05417 3.11595 1.00329 -1.03976 -1.19638 2.97415 0.93110 1.00290 -1.10976 3.13038 1.32201 -1.74179 -0.72869 2.49069 -2.88392 0.33546 -1.49892 1.61191 0.61953 -2.55283 2.77409 -0.39827 -1.62101 1.57739 0.55232 -2.53247 2.59781 -0.48698 1.90025 -1.25680 -2.29461 0.83152 -0.20093 2.92520 0.04133 -3.09968 3.12395 -0.01706 3.12921 -0.01602 0.00363 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000031 0.004639 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.583431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 13 13 15 15 16 16 12 10 11 14 10 14 21 11 14 22 8 9 10 11 12 17 18 13 19 20 15 16 23 24 25 26 27 1.9811 1.257 1.2551 1.2546 1.4048 1.4095 1.0255 1.4098 1.4052 1.0256 1.5994 1.5611 1.5424 1.5377 1.5113 1.105 1.1063 1.5175 1.105 1.1043 1.3521 1.3565 1.0997 1.0926 1.0969 1.096 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 10 14 11 11 14 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 2 2 5 3 3 6 1 1 8 9 9 16 4 4 5 12 12 24 13 13 26 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 21 21 14 22 22 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 5 7 7 6 7 7 8 15 15 16 23 23 5 6 6 24 25 25 26 27 27 127.4912 117.0469 115.4458 127.064 116.8775 115.678 110.2727 103.1482 109.8113 109.6458 109.6938 114.092 116.5497 109.023 104.9712 109.7396 108.7255 107.3875 113.3608 107.1233 107.467 109.5889 110.1221 109.0516 120.5662 122.57 116.7054 120.3887 123.1323 116.457 114.6201 118.8732 126.4327 124.3812 115.9136 119.6995 122.5765 123.1012 114.3081 122.7348 119.6093 117.6559 121.431 121.5749 116.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 21 21 10 10 21 21 14 14 22 22 11 11 22 22 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 17 17 18 18 7 7 19 19 20 20 1 1 8 8 9 9 23 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 2 5 2 5 2 5 3 6 3 6 3 6 1 15 1 15 1 15 16 23 16 23 16 23 24 25 24 25 26 27 26 177.4852 -6.9732 -0.9766 174.5649 178.7997 -2.5308 -2.7174 175.9521 -166.4689 15.185 6.1015 -172.2445 176.7371 -1.9244 4.0899 -174.5717 -66.3194 168.8156 54.0189 176.6582 51.7933 -63.0034 54.6721 -70.1929 175.0104 178.5694 57.5575 -59.5083 -68.5172 170.4709 53.4051 57.5078 -63.5041 179.4301 75.5154 -99.9291 -41.9491 142.6064 -165.4256 19.1299 -85.8541 92.4422 35.4855 -146.2183 158.936 -22.7678 -92.7238 90.4623 31.7769 -145.037 148.9622 -27.8517 108.8944 -71.9809 -131.4932 47.6316 -11.5343 167.5905 2.3342 -177.6775 179.0264 -0.9852 179.3122 -0.9358 0.2185 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.02259999999984 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.916995 0.000000 3.170215 4.695754 0.000000 5.652959 4.588665 4.588736 0.000000 5.251700 2.294002 4.034540 2.298972 0.000000 3.886896 4.034540 2.294101 2.298997 2.345702 0.000000 3.697404 2.424847 2.424917 4.115605 2.453521 2.453456 0.000000 2.862696 3.176266 3.176530 4.663551 3.197376 3.197136 1.539207 0.000000 4.425181 2.814876 2.814873 5.495237 3.711634 3.711685 1.535577 2.507804 0.000000 4.962084 1.230706 3.681115 3.596022 1.386899 2.817062 1.525441 2.463945 2.500096 0.000000 3.316050 3.681089 1.230796 3.596044 2.817051 1.386908 1.525404 2.463903 2.500113 2.563117 0.000000 1.872481 4.523069 3.060667 5.704199 4.548514 3.891778 2.523218 1.499815 2.957818 3.823486 2.926446 0.000000 5.640544 3.052313 3.271696 5.659436 3.960345 4.047170 2.492280 3.835710 1.492489 2.907961 3.035526 4.375780 0.000000 4.844573 3.588651 3.588592 1.232223 1.389736 1.389599 2.889065 3.567592 4.266012 2.483972 2.483891 4.644599 4.510412 0.000000 2.812272 5.068624 3.825036 6.947450 5.579149 5.059546 3.326874 2.495648 3.140756 4.621633 3.914221 1.339960 4.566227 5.831441 0.000000 6.870453 3.202788 4.607687 6.496192 4.622702 5.182069 3.546297 4.796866 2.496347 3.531597 4.296846 5.449910 1.337712 5.406906 5.488522 0.000000 2.851571 3.547838 3.599261 4.063034 2.961632 2.991960 2.187949 1.098886 3.475387 2.704106 2.740691 2.144322 4.662870 3.144571 3.331298 5.627893 0.000000 3.726600 2.937457 4.160900 5.334879 3.574808 4.136992 2.171417 1.100008 2.766288 2.651217 3.430446 2.131069 4.106034 4.265078 2.665682 4.814145 1.736531 0.000000 4.039595 3.896785 2.527735 6.105048 4.571571 4.062732 2.202607 2.846263 1.095582 3.474415 2.696418 2.708002 2.078172 4.891698 2.639982 3.144862 3.855273 3.246932 0.000000 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1.20254 1.21243 1.23296 1.26403 1.34676 1.40999 1.43959 1.48313 1.60745 1.71704 1.75105 7.87949 22.29728 22.37130 22.45331 22.47667 22.48777 22.59661 22.64693 22.67079 22.68554 22.71885 31.43535 31.46328 41.50039 41.53759 41.55963 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 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21254 0.79536 1.37441 1.01341 1.29794 0.51347 0.20996 0.45940 0.03104 0.02024 0.02124 1.13249 0.85915 0.97583 0.85111 1.27870 1.06367 1.04785 0.41685 0.24517 0.30591 1.13249 0.85913 0.97491 0.85894 1.11863 1.17823 1.09368 0.31182 0.38480 0.25820 1.13249 0.85920 0.97572 0.84001 1.09358 1.10473 1.19635 0.28456 0.31340 0.40696 1.15913 0.83105 0.83330 0.70284 1.04002 1.03408 1.07690 0.22048 0.14856 0.31547 1.15912 0.83103 0.83158 0.71165 1.02591 1.06903 1.05578 0.12146 0.28285 0.26936 1.17426 0.81383 0.73073 0.52438 0.87518 0.89416 0.86561 0.03184 -0.02645 -0.02241 1.17424 0.81401 0.72341 0.68655 0.86650 0.93460 0.89116 0.09408 0.28341 0.14910 1.17420 0.81411 0.72487 0.68407 0.91452 0.86632 0.92708 0.17185 0.11852 0.15531 1.17447 0.81392 0.79017 0.22612 0.87776 0.82904 0.80108 0.14287 0.04161 0.13983 1.17447 0.81391 0.78894 0.24607 0.81312 0.81849 0.87772 0.07409 0.14419 0.10299 1.17449 0.81393 0.75470 0.51263 0.92958 0.80596 0.81343 0.06003 -0.07648 0.17520 1.17442 0.81405 0.75845 0.43995 0.80007 0.91517 0.88760 0.14815 0.02900 0.10714 1.17438 0.81442 0.79516 0.10583 0.85844 0.84843 0.83081 0.11451 0.12659 0.18517 1.17438 0.81417 0.75297 0.59938 0.93065 0.90221 0.80620 0.17497 0.16216 0.25137 1.17444 0.81420 0.75717 0.58330 0.80872 0.91277 0.90227 0.25859 0.13353 0.23923 0.51345 0.21425 0.51038 0.19738 0.50932 0.21542 0.51363 0.26070 0.48430 0.14737 0.48373 0.14637 0.52078 0.23297 0.51318 0.24137 0.51470 0.24343 0.51866 0.26228 0.51785 0.25158 -0.7224 0.6116 -1.1915 1.5217 -105.9329 -109.0800 -104.2622 0.2938 5.2377 1.0261 0.4922 -2.6550 2.1629 0.2938 5.2377 1.0261 45.4597 58.4746 -5.3451 9.8992 57.0106 -10.7147 43.5256 9.3911 15.4528 10.1503 -2249.9661 -2000.2448 -656.5767 -98.3572 -49.1812 -107.4684 -36.7115 16.8902 8.5304 -821.9611 -478.9405 -439.1448 -9.1850 32.9991 -82.6342 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 0 276.02259999999984 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.899111 0.000000 3.469402 4.820705 0.000000 5.790789 4.649696 4.642510 0.000000 5.318337 2.312966 4.078600 2.337698 0.000000 4.034673 4.102173 2.313681 2.339631 2.364682 0.000000 3.853180 2.458963 2.459642 4.223223 2.509982 2.506777 0.000000 2.950124 3.064939 3.284825 4.924208 3.333731 3.369260 1.599388 0.000000 4.757977 2.914828 2.882861 5.550862 3.735065 3.752821 1.561116 2.593332 0.000000 4.997308 1.257039 3.740446 3.655166 1.404842 2.848289 1.542370 2.461548 2.536736 0.000000 3.516723 3.751738 1.255126 3.657108 2.839838 1.409804 1.537743 2.567066 2.533714 2.584548 0.000000 1.981060 4.508802 3.245410 5.930044 4.679450 4.059702 2.646301 1.511306 3.211029 3.877141 3.078445 0.000000 5.917417 3.480778 3.208286 5.658457 4.052036 4.019950 2.572664 3.968964 1.517500 3.123846 3.009640 4.605390 0.000000 4.963448 3.641740 3.626498 1.254568 1.409499 1.405156 2.971070 3.781022 4.307556 2.524011 2.519906 4.832623 4.522300 0.000000 2.887876 5.219833 3.991300 7.206583 5.799705 5.240041 3.525854 2.557253 3.518243 4.801161 4.081735 1.352148 4.915576 6.062747 0.000000 7.172410 3.585320 4.524180 6.254569 4.518710 5.003660 3.573640 4.936399 2.543163 3.621092 4.193638 5.746700 1.356485 5.211831 5.998775 0.000000 2.912676 3.280006 3.770412 4.373414 3.048547 3.222082 2.220651 1.105035 3.534100 2.596975 2.883442 2.152498 4.773931 3.388515 3.367897 5.687258 0.000000 3.849740 2.750331 4.199181 5.642315 3.742099 4.298042 2.167063 1.106308 2.708066 2.634493 3.479444 2.140440 4.145375 4.503578 2.718789 4.892575 1.782041 0.000000 4.334241 3.923384 2.667061 6.200000 4.594179 4.144440 2.161931 2.760968 1.105012 3.469141 2.762167 2.809127 2.155981 4.961331 2.824362 3.305301 3.804589 2.983896 0.000000 5.322544 2.568660 3.944445 6.138180 4.055974 4.583964 2.165951 2.782662 1.104261 2.684907 3.473815 3.537674 2.162213 4.907636 3.663369 2.673457 3.725357 2.436700 1.799181 0.000000 6.202752 2.516156 5.095655 2.529453 1.025529 3.280415 3.437160 4.136445 4.550878 2.082193 3.862651 5.552586 4.781508 2.068941 6.656112 5.014302 3.748437 4.375528 5.483323 4.709918 0.000000 4.211009 5.123598 2.516217 2.538834 3.282079 1.025577 3.431336 4.192379 4.568834 3.871709 2.084864 4.635630 4.720484 2.067646 5.798495 5.744192 4.003897 5.192277 4.814298 5.481354 4.108365 0.000000 5.879511 4.345338 2.726201 5.604990 4.412674 3.819092 3.000735 4.433424 2.229493 3.740968 2.859708 4.866664 1.099677 4.547902 5.221809 2.127785 5.183143 4.832116 2.506855 3.116302 5.216895 4.310998 0.000000 3.012574 6.302372 4.485011 7.986834 6.760118 5.943770 4.485588 3.553385 4.433785 5.829535 4.804624 2.149402 5.730943 6.886485 1.092623 6.862534 4.254987 3.790563 3.589042 4.653306 7.646207 6.364979 5.903565 0.000000 3.918145 4.921034 4.494638 7.613288 5.928865 5.715874 3.618576 2.804008 3.254622 4.749821 4.487147 2.120668 4.656240 6.414113 1.096934 5.566831 3.749874 2.560737 2.639033 3.107061 6.717326 6.390650 5.143907 1.873422 0.000000 8.027949 4.487075 5.100837 6.659261 5.167976 5.547320 4.491947 5.938584 3.541359 4.477006 4.871251 6.718517 2.142853 5.735633 6.980761 1.096000 6.646037 5.961277 4.208831 3.763294 5.594628 6.176287 2.472938 7.794193 6.582634 0.000000 7.501274 3.184926 5.240727 6.618823 4.630231 5.543764 3.809402 4.969896 2.805913 3.599450 4.753370 5.903531 2.145156 5.570031 6.099010 1.096971 5.704043 4.690308 3.661289 2.486833 4.983781 6.389522 3.114554 7.032347 5.521548 1.869752 0.000000 0.5512451 0.3046475 0.2451467 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6509 LenP2D= 22198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 1.95D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -734.840855336932 -734.438560219623 0.402295117309 -735.118847997549 -0.680287777926 -735.283622886724 -0.164774889175 -735.290294730212 -0.006671843489 -735.293384014899 -0.003089284687 -735.293771167392 -0.000387152493 -735.293797072407 -0.000025905015 -735.293799385447 -0.000002313039 -735.293800035541 -0.000000650095 -735.293800167553 -0.000000132012 -735.293800176931 -0.000000009378 -735.293800179410 -0.000000002479 -735.293800179605 -0.000000000195 -735.293800179605 0.000000000000 -735.293800179603 0.000000000002 -735.293800180 16 7.240906949212e+02 -3.946223787236e+03 1.369645179148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.84222437e-01 2.40607471e-01 -4.68760611e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006186837 -0.034684695 0.013008913 0.006063457 0.025309748 -0.023467286 -0.017586141 -0.001125080 0.029925070 0.027000856 -0.023174818 0.000206693 0.005059470 0.002773843 -0.005842236 -0.002062232 -0.005052235 0.006226970 -0.004162371 0.010182191 0.007562824 -0.002524235 -0.012509023 -0.016639358 0.000274700 0.010081417 0.006756149 -0.013489347 -0.015430980 0.014445213 0.012366997 0.009531310 -0.019911495 0.003568352 0.018707809 -0.017995821 0.001035229 0.002186095 0.002255484 -0.008834615 0.007789684 0.000660894 -0.014601381 0.000365103 0.000908430 0.004120641 0.011861004 0.001677165 0.002747287 -0.005203996 0.000885157 -0.000732342 0.006954624 0.000028471 -0.004234673 -0.010734504 -0.000769282 0.001966647 0.000863457 -0.004468030 0.007406399 -0.000897303 -0.003442596 0.002256753 -0.006642703 0.004458240 0.000702901 -0.006585385 0.007528957 -0.005719639 -0.000457147 0.002727730 0.001860325 0.005610539 -0.003439559 0.004280703 0.006515096 0.003519078 -0.000576908 0.003765947 -0.006805772 0.034684695 0.010653510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.313206765437 -735.313239364801 -0.000032599364 -735.313238731209 0.000000633593 -735.313239573812 -0.000000842603 -735.313239635995 -0.000000062184 -735.313239651782 -0.000000015786 -735.313239653432 -0.000000001650 -735.313239653508 -0.000000000077 -735.313239653500 0.000000000009 -735.313239653483 0.000000000017 -735.313239653 10 7.230628591088e+02 -3.894833258377e+03 1.344567966747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21504 0.78273 1.37060 0.98222 1.30890 0.53885 0.21958 0.50201 0.03002 0.01886 0.02242 1.13254 0.85912 0.97659 0.86169 1.27736 1.05112 1.04299 0.43322 0.29102 0.28583 1.13254 0.85910 0.97645 0.87141 1.12549 1.15537 1.08931 0.32862 0.39120 0.26526 1.13255 0.85915 0.97880 0.85057 1.07727 1.08997 1.20576 0.27991 0.32980 0.41269 1.15918 0.83106 0.83232 0.72011 1.02503 1.04552 1.05511 0.20386 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0.51349 0.24058 0.50808 0.23913 0.50806 0.25540 0.51272 0.26813 0.51138 0.25986 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 Br O O O N N C C C C C C C C C C H H H H H H H H H H H 0.008788 -0.211486 -0.194754 -0.216466 -0.373799 -0.371120 0.084079 -0.539277 -0.514946 0.187454 0.175071 0.064531 -0.049007 0.157055 -0.568918 -0.581065 0.266922 0.273251 0.254589 0.226946 0.369445 0.369534 0.245932 0.252793 0.236536 0.219147 0.228764 0.00000 -3.70116427e-01 4.72181308e-01 -4.09961266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9407 1.2002 -1.0420 1.8469 -105.4803 -108.5765 -106.3510 0.5651 4.7295 1.9835 1.3223 -1.7739 0.4516 0.5651 4.7295 1.9835 29.1106 69.0770 10.7389 21.0308 61.8108 -14.1122 42.4332 10.9230 17.4004 11.3721 -2349.1772 -2064.4542 -764.0271 -150.1052 -99.1290 -163.9954 -58.9844 -19.4519 -4.8954 -847.0163 -516.5251 -463.4605 -13.8923 8.3851 -108.4143 0 -735.3132397 4.324E-9 7.009E-5 0.9831062,-1.3188601,0.3357539,0.4201258,3.5162311,1.474653 C01 [X(C10H11Br1N2O3)] -0.3701164 0.4721813 -0.4099613 @ -0.000012393 0.000016804 -0.000042113 0.000063879 0.000053754 0.000092933 0.000023892 0.000017777 -0.000046120 -0.000000722 -0.000034556 0.000001609 0.000118649 -0.000134410 0.000026367 0.000030056 -0.000006525 0.000003236 -0.000250115 0.000185900 0.000059791 0.000239403 -0.000102956 -0.000082814 0.000040591 -0.000093130 0.000078698 -0.000115755 -0.000057609 -0.000179581 0.000042018 -0.000087555 0.000039047 -0.000049369 0.000092998 0.000085453 0.000039488 0.000013011 0.000033254 -0.000028442 0.000148828 0.000013195 -0.000030422 -0.000076514 0.000085439 -0.000007968 -0.000073782 -0.000053575 -0.000025446 0.000044028 0.000043716 -0.000058142 0.000010727 0.000039660 -0.000001064 0.000027515 -0.000032029 0.000017721 -0.000005584 -0.000046683 -0.000035001 0.000011308 0.000000687 -0.000017913 0.000007083 -0.000014818 -0.000019830 0.000005900 -0.000043902 0.000031591 0.000015914 -0.000024936 0.000026677 0.000004377 -0.000043624 -0.000011510 0.000004887 -0.000008911 -0.000009873 0.000011813 0.000016021 276.02259999999984 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000068416 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.02259999999984 0 1 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1141.inp" -scrdir="/scratch/" chk=000068416-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 000068416 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000092 0.035692 0.008037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.076457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.8892183230 183 423 183 58 58 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 27 27 27 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 0 276.02259999999984 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.899111 0.000000 3.469402 4.820704 0.000000 5.790789 4.649695 4.642509 0.000000 5.318337 2.312966 4.078599 2.337698 0.000000 4.034673 4.102173 2.313680 2.339631 2.364682 0.000000 3.853180 2.458964 2.459641 4.223223 2.509982 2.506777 0.000000 2.950125 3.064939 3.284824 4.924207 3.333730 3.369259 1.599388 0.000000 4.757976 2.914827 2.882861 5.550861 3.735064 3.752820 1.561115 2.593331 0.000000 4.997308 1.257039 3.740446 3.655165 1.404842 2.848289 1.542371 2.461548 2.536736 0.000000 3.516723 3.751738 1.255126 3.657107 2.839838 1.409804 1.537743 2.567065 2.533714 2.584547 0.000000 1.981059 4.508802 3.245410 5.930044 4.679450 4.059701 2.646301 1.511307 3.211029 3.877141 3.078444 0.000000 5.917417 3.480778 3.208286 5.658457 4.052036 4.019950 2.572664 3.968964 1.517501 3.123847 3.009640 4.605390 0.000000 4.963449 3.641740 3.626498 1.254567 1.409499 1.405156 2.971071 3.781023 4.307557 2.524011 2.519907 4.832624 4.522301 0.000000 2.887875 5.219834 3.991300 7.206583 5.799705 5.240041 3.525855 2.557254 3.518244 4.801162 4.081735 1.352148 4.915577 6.062748 0.000000 7.172410 3.585321 4.524180 6.254569 4.518710 5.003660 3.573640 4.936399 2.543163 3.621092 4.193639 5.746701 1.356485 5.211832 5.998776 0.000000 2.912675 3.280006 3.770411 4.373413 3.048546 3.222081 2.220651 1.105035 3.534099 2.596976 2.883441 2.152498 4.773931 3.388515 3.367897 5.687259 0.000000 3.849739 2.750331 4.199181 5.642314 3.742098 4.298042 2.167063 1.106308 2.708066 2.634493 3.479443 2.140440 4.145376 4.503579 2.718790 4.892576 1.782041 0.000000 4.334241 3.923385 2.667061 6.200000 4.594179 4.144440 2.161931 2.760968 1.105013 3.469141 2.762167 2.809127 2.155981 4.961332 2.824362 3.305301 3.804589 2.983897 0.000000 5.322543 2.568661 3.944444 6.138180 4.055974 4.583964 2.165950 2.782662 1.104261 2.684907 3.473815 3.537674 2.162214 4.907637 3.663369 2.673458 3.725357 2.436700 1.799180 0.000000 6.202752 2.516156 5.095655 2.529453 1.025530 3.280416 3.437161 4.136444 4.550878 2.082193 3.862652 5.552586 4.781509 2.068942 6.656112 5.014303 3.748437 4.375528 5.483323 4.709918 0.000000 4.211009 5.123598 2.516217 2.538834 3.282078 1.025577 3.431336 4.192379 4.568834 3.871709 2.084865 4.635630 4.720485 2.067646 5.798495 5.744193 4.003896 5.192277 4.814298 5.481354 4.108366 0.000000 5.879511 4.345338 2.726201 5.604990 4.412674 3.819093 3.000735 4.433424 2.229493 3.740967 2.859708 4.866664 1.099676 4.547903 5.221809 2.127784 5.183143 4.832116 2.506856 3.116302 5.216895 4.310998 0.000000 3.012573 6.302372 4.485011 7.986833 6.760117 5.943769 4.485588 3.553385 4.433784 5.829535 4.804623 2.149401 5.730943 6.886485 1.092622 6.862533 4.254986 3.790563 3.589041 4.653305 7.646207 6.364979 5.903565 0.000000 3.918145 4.921035 4.494638 7.613287 5.928865 5.715874 3.618576 2.804008 3.254622 4.749822 4.487147 2.120668 4.656240 6.414114 1.096934 5.566831 3.749874 2.560737 2.639033 3.107061 6.717326 6.390650 5.143907 1.873422 0.000000 8.027949 4.487075 5.100837 6.659261 5.167976 5.547321 4.491947 5.938584 3.541360 4.477006 4.871251 6.718517 2.142853 5.735634 6.980762 1.096000 6.646037 5.961278 4.208831 3.763294 5.594629 6.176288 2.472938 7.794192 6.582635 0.000000 7.501274 3.184927 5.240727 6.618823 4.630231 5.543765 3.809403 4.969896 2.805914 3.599451 4.753370 5.903532 2.145157 5.570032 6.099011 1.096972 5.704043 4.690308 3.661290 2.486834 4.983782 6.389522 3.114554 7.032347 5.521548 1.869753 0.000000 C10H11BrN2O3 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 0 276.02259999999984 AuxInfo=1/0/N:16,15,13,9,8,12,10,11,14,7,1,5,6,2,3,4/E:(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s1s8;s9;s4s5s6;s12;s13;s8;s8;s9;s9;s5;s6;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5512451 0.3046475 0.2451466 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= 6903 NPrTT= 35070 LenC2= 6509 LenP2D= 22198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 1.95D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -734.870885370855 -734.343604325190 0.527281045664 -734.975897599332 -0.632293274142 -735.306144729705 -0.330247130374 -735.307386047881 -0.001241318176 -735.312609952646 -0.005223904765 -735.313129358185 -0.000519405538 -735.313198412654 -0.000069054469 -735.313232879740 -0.000034467087 -735.313235424699 -0.000002544959 -735.313235655940 -0.000000231241 -735.313235670252 -0.000000014312 -735.313235673952 -0.000000003700 -735.313235674637 -0.000000000685 -735.313235674718 -0.000000000081 -735.313235674748 -0.000000000030 -735.313235675 16 7.230628129127e+02 -3.894833103077e+03 1.344567836167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970093. IVT= 121567 IEndB= 121567 NGot= 939524096 MDV= 797668664 LenX= 797668664 LenY= 797634734 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523639 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144856746. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 8.63D-15 1.19D-09 XBig12= 3.36D+02 9.17D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.63D-15 1.19D-09 XBig12= 1.42D+02 1.84D+00. 81 vectors produced by pass 2 Test12= 8.63D-15 1.19D-09 XBig12= 7.68D-01 8.24D-02. 81 vectors produced by pass 3 Test12= 8.63D-15 1.19D-09 XBig12= 8.74D-04 3.17D-03. 62 vectors produced by pass 4 Test12= 8.63D-15 1.19D-09 XBig12= 1.98D-07 3.83D-05. 12 vectors produced by pass 5 Test12= 8.63D-15 1.19D-09 XBig12= 9.22D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.19D-09 XBig12= 1.38D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.560 2.042 166.118 15.352 10.087 107.752 252.645 1.586 340.316 60.366 29.630 207.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1723.400S Sun Jun 4 04:49:58 2017 -18.78466 -18.78372 -18.78228 -14.08203 -14.07975 -10.08014 -10.05189 -10.04956 -9.98492 -9.97744 -9.95502 -9.92741 -9.92165 -9.91525 -9.90210 -1.02218 -0.99610 -0.99355 -0.90783 -0.87112 -0.80265 -0.77050 -0.71808 -0.70111 -0.65487 -0.64724 -0.62301 -0.62204 -0.55278 -0.54112 -0.50911 -0.50613 -0.47597 -0.46431 -0.44840 -0.43236 -0.42179 -0.41848 -0.41447 -0.40260 -0.39543 -0.39188 -0.38374 -0.36963 -0.35600 -0.35026 -0.33943 -0.33060 -0.31142 -0.30133 -0.27879 -0.27466 -0.27239 -0.26309 -0.25998 -0.23974 -0.23556 -0.23287 -0.10845 -0.07313 -0.06283 -0.05937 -0.03676 -0.01587 0.02257 0.04005 0.04692 0.05303 0.06913 0.08288 0.08713 0.10321 0.10532 0.10938 0.11459 0.12316 0.12709 0.13159 0.14081 0.15393 0.15693 0.16627 0.17461 0.17986 0.19027 0.20061 0.20565 0.22259 0.23026 0.24320 0.24878 0.27094 0.27322 0.28224 0.28679 0.29992 0.30297 0.32080 0.32111 0.32455 0.33451 0.34223 0.35259 0.36095 0.37090 0.37835 0.39115 0.40746 0.40966 0.41577 0.42657 0.43787 0.44760 0.45951 0.47399 0.48006 0.48729 0.49395 0.50055 0.51232 0.52455 0.53661 0.55125 0.56045 0.57167 0.58268 0.59597 0.60616 0.63829 0.67470 0.68893 0.70251 0.71529 0.74840 0.77378 0.78397 0.79873 0.81440 0.83446 0.84016 0.85302 0.86618 0.87396 0.89387 0.91383 0.93092 0.95958 0.96923 0.98286 1.00433 1.05968 1.07608 1.09900 1.14615 1.17050 1.17288 1.17897 1.19538 1.21217 1.23882 1.31621 1.40221 1.41091 1.46733 1.60971 1.70260 1.75616 7.31227 22.28307 22.35333 22.41826 22.46149 22.48091 22.59766 22.62846 22.64124 22.66747 22.69076 31.42416 31.45722 41.49691 41.53027 41.55644 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 Br O O O N N C C C C C C C C C C H H H H H H H H H H H 0.008827 -0.211468 -0.194680 -0.216498 -0.373747 -0.370942 0.084040 -0.539123 -0.515023 0.187284 0.174763 0.064424 -0.049084 0.157232 -0.568882 -0.581041 0.266919 0.273223 0.254557 0.226951 0.369456 0.369545 0.246002 0.252817 0.236524 0.219149 0.228774 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 Br O O O N N C C C C C C C C C C 0.008827 -0.211468 -0.194680 -0.216498 -0.004291 -0.001397 0.084040 0.001020 -0.033515 0.187284 0.174763 0.064424 0.196918 0.157232 -0.079541 -0.133118 0.00000 -2.07353915e-02 -6.11668874e-01 -3.92141057e-01 1.54559999e+02 2.04233421e+00 1.66117648e+02 1.53520837e+01 1.00867480e+01 1.07752224e+02 -4.4542 -0.0008 -0.0008 -0.0006 3.2587 7.9910 25.4742 31.0039 55.8392 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 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 25.3143 30.8182 55.8239 67.9950 90.7760 108.6647 135.4455 143.3934 157.7296 185.4207 203.5321 266.7041 329.8624 342.5160 355.6001 361.6011 379.4341 403.7459 445.7344 481.6037 492.6413 552.6309 590.2281 624.4607 634.5184 651.3920 658.9457 686.8873 725.4062 755.7032 768.9465 786.2747 836.9563 888.9243 921.5880 928.9811 942.4385 958.4203 986.3859 992.9605 1008.9945 1020.3385 1068.7784 1138.0223 1151.1572 1194.9502 1237.0889 1272.8420 1283.5504 1295.4964 1315.5767 1332.5224 1360.5057 1377.6279 1377.9861 1405.1552 1425.6208 1453.0059 1455.7940 1619.6310 1639.1564 1656.1314 1658.2270 1678.4407 3002.3184 3012.8221 3067.5768 3078.9570 3088.7752 3103.0184 3108.1625 3199.1155 3221.8115 3518.1573 3519.8833 9.5636 6.8122 4.4491 4.2421 4.0311 5.4745 4.8932 6.7012 11.0126 3.0880 4.8794 3.4864 3.3023 3.6409 6.5910 8.5668 2.6243 3.2925 2.7678 6.7743 4.5739 4.2213 4.5552 2.7944 3.1713 1.3478 2.3792 2.5621 2.8745 1.9402 3.3257 1.7289 2.1506 1.6344 1.3717 3.0234 1.9411 1.3353 3.3970 3.2255 1.7926 1.3298 2.4220 2.9776 2.5587 3.2658 1.2724 1.5043 1.3889 1.6731 1.4571 1.8214 8.9929 1.7039 1.7404 1.1515 1.1612 1.1044 1.1135 7.1423 5.7931 8.5232 4.7309 5.5303 1.0589 1.0584 1.1031 1.0989 1.0628 1.0642 1.0950 1.1149 1.1136 1.0758 1.0782 0.0036 0.0038 0.0082 0.0116 0.0196 0.0381 0.0529 0.0812 0.1614 0.0626 0.1191 0.1461 0.2117 0.2517 0.4911 0.6600 0.2226 0.3162 0.3240 0.9257 0.6540 0.7596 0.9350 0.6420 0.7523 0.3369 0.6087 0.7122 0.8912 0.6528 1.1586 0.6298 0.8876 0.7609 0.6864 1.5373 1.0158 0.7227 1.9474 1.8738 1.0752 0.8157 1.6301 2.2721 1.9977 2.7475 1.1473 1.4359 1.3482 1.6545 1.4859 1.9054 9.8073 1.9053 1.9471 1.3396 1.3905 1.3737 1.3904 11.0387 9.1707 13.7735 7.6644 9.1794 5.6239 5.6603 6.1158 6.1377 5.9740 6.0370 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