Gaussian 09 GINC-KIMIK2109 CBGUSER 000158251 EM64L-G09RevD.01 2-Sep-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 258.0271999999998 0 1 AuxInfo=1/0/N:10,14,15,5,11,12,6,13,7,8,9,1,4,2,3/E:(2,3)(5,6)(10,11)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31BrOONCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s2s7;s3s7;s6;s8;s9;s1s11s12;s2;s3;s5;s5;s6;s10;s10;s10;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16360.inp" -scrdir="/scratch/" chk=000158251.chk nprocshared=8 mem=21GB #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 000158251 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 14 15 15 15 13 8 14 9 15 6 22 23 6 7 16 17 10 18 8 9 11 12 19 20 21 13 24 13 25 26 27 28 29 30 31 1.8898 1.3626 1.4261 1.3627 1.426 1.4658 1.0195 1.0196 1.5396 1.5099 1.0962 1.0995 1.5288 1.0925 1.3873 1.3875 1.395 1.3948 1.0964 1.0948 1.0943 1.395 1.0849 1.395 1.0876 1.0953 1.0955 1.0951 1.0933 1.0937 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 9 6 6 22 6 6 6 7 7 16 4 4 4 5 5 10 5 5 8 2 2 7 3 3 7 6 6 6 19 19 20 8 8 13 9 9 13 1 1 11 2 2 2 26 26 27 3 3 3 29 29 30 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 22 23 23 7 16 17 16 17 17 5 10 18 10 18 18 8 9 9 7 11 11 7 12 12 19 20 21 20 21 21 13 24 24 13 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 117.0193 117.0128 109.5821 109.82 106.0171 113.61 109.4322 109.4979 111.7708 107.342 104.7745 109.5296 108.3398 106.4727 112.528 111.819 107.9132 119.4579 119.4698 121.0722 121.3447 119.1938 119.4615 121.3322 119.1926 119.4751 110.5715 111.6757 111.6231 107.3871 106.9538 108.4176 120.0055 123.2077 116.7868 119.9933 119.4888 120.5179 119.9982 120.0094 119.9923 111.673 111.6804 107.0403 112.5175 106.7517 106.7699 108.923 108.3403 112.7274 108.493 109.6025 108.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 9 9 9 22 22 22 23 23 23 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 4 4 4 5 5 5 18 18 18 5 5 9 9 5 5 8 8 2 2 7 7 3 3 7 7 8 8 24 24 9 9 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 14 14 14 9 9 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 11 26 27 28 7 12 29 30 31 5 10 18 5 10 18 4 10 18 4 10 18 4 10 18 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 2 11 2 11 3 12 3 12 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 11 -179.9985 -0.0158 63.5028 -63.4715 -179.9973 90.0008 -90.0081 -117.289 124.8778 4.5893 55.9758 179.0589 -65.097 -60.0972 62.9859 178.83 -178.3271 61.1047 -60.5463 55.9808 -64.5875 173.7616 -58.3363 -178.9045 59.4445 60.0084 -119.9811 -175.5519 4.4585 -61.1967 118.8137 57.8877 -61.6262 176.8222 179.1377 59.6238 -61.9279 -57.0166 -176.5305 61.9178 -0.0035 -179.9861 179.9859 0.0033 -0.0156 179.9933 179.995 0.0039 -179.9896 -0.0008 -0.0066 179.9822 -179.9992 -0.0167 -0.0079 179.9745 -179.9865 0.0026 0.0241 -179.9869 179.9938 0.0047 0.0115 -179.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 7381 NPrTT= 36663 LenC2= 7022 LenP2D= 23514. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 3.38D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00323 0.00678 0.00820 0.01222 0.01490 0.01560 0.01683 0.02065 0.02135 0.02156 0.02162 0.02178 0.02204 0.02255 0.02393 0.02880 0.03085 0.03950 0.04463 0.05085 0.05542 0.05562 0.05649 0.06051 0.09471 0.09995 0.10133 0.10710 0.10907 0.13126 0.14938 0.15583 0.15938 0.15986 0.16002 0.16007 0.16016 0.16039 0.16083 0.16102 0.16144 0.16258 0.16772 0.17603 0.18693 0.19733 0.21972 0.22847 0.23692 0.24386 0.24813 0.25066 0.25156 0.28036 0.29612 0.29870 0.30790 0.33016 0.33663 0.33787 0.33970 0.34109 0.34171 0.34181 0.34200 0.34296 0.34351 0.34405 0.34571 0.34727 0.34944 0.35067 0.36262 0.37498 0.41328 0.41783 0.43492 0.43894 0.44258 0.44443 0.46375 0.47784 0.48948 0.50968 0.54685 0.57634 RFO step: Lambda=-1.48715575D-08. 1 2 0.00053126 0.00000020 0.00000013 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.72253 2.65726 2.76819 2.65566 2.76761 2.79728 1.94037 1.94182 2.97713 2.86258 2.08752 2.09123 2.91076 2.09087 2.68805 2.68687 2.68232 2.68436 2.08551 2.09324 2.08566 2.65376 2.06188 2.65328 2.06176 2.09224 2.09231 2.07840 2.09229 2.07844 2.09248 2.05760 2.05796 1.98344 1.97186 1.94193 1.99187 1.89160 1.86788 1.91446 1.90209 1.89331 1.96267 1.90071 1.86915 1.95486 1.87228 1.90121 2.10813 2.13279 2.04222 2.00516 2.14114 2.13686 2.01296 2.13703 2.13320 1.91840 1.93146 1.93901 1.89318 1.90320 1.87746 2.05319 2.12809 2.10191 2.05628 2.12664 2.10027 2.06978 2.06879 2.14461 1.94247 1.94317 1.83386 1.91405 1.91359 1.91516 1.94387 1.83335 1.94335 1.91332 1.91376 1.91462 3.11604 -0.01810 1.08478 -1.05651 -3.12857 -3.11483 0.02349 -1.08613 3.12713 1.05591 1.03106 -3.07478 -1.02138 -1.20297 0.97438 3.02778 -3.01319 1.12271 -0.96262 1.13130 -1.01598 -3.10131 -0.90740 -3.05468 1.14318 1.32925 -1.80150 -2.82778 0.32466 -0.75737 2.39507 0.99732 -1.09339 3.10539 -3.10394 1.08854 -0.99587 -1.03568 -3.12639 1.07239 0.02199 -3.12704 -3.12990 0.00425 -0.01694 3.12792 3.13511 -0.00321 3.13205 -0.00913 -0.00153 3.14048 -3.13857 0.00285 -0.00048 3.14094 3.13862 -0.00250 -0.00338 3.13869 -3.13765 0.00347 0.00412 -3.13795 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00001 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 -0.00001 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 -0.00002 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00005 0.00000 0.00000 -0.00002 0.00005 -0.00001 -0.00005 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00020 0.00022 -0.00019 -0.00020 -0.00019 -0.00023 -0.00029 0.00013 0.00011 0.00010 0.00015 0.00014 0.00013 0.00024 0.00023 0.00022 0.00037 0.00037 0.00035 0.00039 0.00039 0.00036 0.00037 0.00037 0.00035 -0.00015 -0.00016 -0.00016 -0.00017 -0.00018 -0.00019 0.00034 0.00037 0.00038 0.00037 0.00041 0.00041 0.00039 0.00042 0.00043 0.00004 0.00002 0.00005 0.00004 -0.00006 0.00000 -0.00007 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00005 0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00005 0.00003 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00007 -0.00001 0.00004 0.00005 -0.00012 0.00002 -0.00002 0.00003 -0.00003 -0.00004 0.00007 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00004 0.00002 0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00009 0.00007 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00010 -0.00002 -0.00004 0.00003 0.00050 0.00057 -0.00053 -0.00053 -0.00052 -0.00049 -0.00030 0.00042 0.00048 0.00041 0.00039 0.00041 0.00043 0.00032 0.00034 0.00036 -0.00024 -0.00019 -0.00020 -0.00032 -0.00028 -0.00029 -0.00033 -0.00028 -0.00029 -0.00010 -0.00008 0.00002 0.00003 0.00005 0.00007 0.00016 0.00025 0.00019 0.00012 0.00021 0.00016 0.00010 0.00019 0.00013 0.00007 0.00000 0.00005 -0.00002 0.00013 -0.00007 0.00014 -0.00005 -0.00003 -0.00008 0.00005 0.00000 -0.00013 -0.00032 0.00008 -0.00011 -0.00010 -0.00001 -0.00005 0.00004 0.00004 -0.00005 0.00022 0.00014 0.00000 -0.00001 -0.00001 -0.00007 -0.00006 0.00006 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00007 -0.00008 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00003 -0.00008 0.00003 0.00006 0.00002 -0.00003 0.00000 0.00002 -0.00006 0.00004 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00010 -0.00002 -0.00008 0.00002 0.00070 0.00079 -0.00072 -0.00073 -0.00071 -0.00073 -0.00059 0.00055 0.00059 0.00051 0.00054 0.00054 0.00056 0.00056 0.00057 0.00058 0.00013 0.00017 0.00014 0.00006 0.00010 0.00007 0.00005 0.00009 0.00006 -0.00025 -0.00024 -0.00014 -0.00014 -0.00013 -0.00012 0.00050 0.00062 0.00057 0.00050 0.00062 0.00057 0.00049 0.00061 0.00056 0.00011 0.00002 0.00011 0.00002 0.00007 -0.00007 0.00007 -0.00006 -0.00008 -0.00009 0.00002 0.00000 -0.00008 -0.00030 0.00006 -0.00015 -0.00007 -0.00002 -0.00006 0.00000 0.00003 -0.00003 0.00024 0.00019 3.72253 2.65725 2.76817 2.65559 2.76755 2.79733 1.94039 1.94185 2.97713 2.86263 2.08753 2.09123 2.91074 2.09089 2.68803 2.68689 2.68234 2.68439 2.08551 2.09326 2.08566 2.65378 2.06190 2.65330 2.06177 2.09224 2.09231 2.07841 2.09229 2.07843 2.09252 2.05761 2.05799 1.98343 1.97190 1.94189 1.99187 1.89167 1.86781 1.91448 1.90206 1.89332 1.96268 1.90065 1.86917 1.95489 1.87225 1.90124 2.10811 2.13280 2.04223 2.00516 2.14114 2.13685 2.01298 2.13701 2.13319 1.91842 1.93140 1.93904 1.89310 1.90323 1.87752 2.05321 2.12806 2.10191 2.05630 2.12658 2.10031 2.06982 2.06878 2.14458 1.94246 1.94317 1.83386 1.91406 1.91361 1.91514 1.94385 1.83336 1.94345 1.91329 1.91368 1.91464 3.11674 -0.01730 1.08405 -1.05724 -3.12928 -3.11556 0.02290 -1.08557 3.12772 1.05642 1.03160 -3.07423 -1.02082 -1.20241 0.97494 3.02836 -3.01306 1.12289 -0.96247 1.13136 -1.01587 -3.10123 -0.90735 -3.05459 1.14324 1.32900 -1.80174 -2.82792 0.32452 -0.75750 2.39495 0.99782 -1.09277 3.10596 -3.10345 1.08915 -0.99531 -1.03519 -3.12577 1.07295 0.02211 -3.12702 -3.12979 0.00427 -0.01687 3.12785 3.13518 -0.00328 3.13197 -0.00922 -0.00151 3.14048 -3.13865 0.00255 -0.00041 3.14079 3.13855 -0.00251 -0.00344 3.13869 -3.13762 0.00344 0.00436 -3.13777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.002090 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.025109e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 14 15 15 15 13 8 14 9 15 6 22 23 6 7 16 17 10 18 8 9 11 12 19 20 21 13 24 13 25 26 27 28 29 30 31 1.9699 1.4062 1.4649 1.4053 1.4646 1.4803 1.0268 1.0276 1.5754 1.5148 1.1047 1.1066 1.5403 1.1064 1.4225 1.4218 1.4194 1.4205 1.1036 1.1077 1.1037 1.4043 1.0911 1.4041 1.091 1.1072 1.1072 1.0998 1.1072 1.0999 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 8 9 6 6 22 6 6 6 7 7 16 4 4 4 5 5 10 5 5 8 2 2 7 3 3 7 6 6 6 19 19 20 8 8 13 9 9 13 1 1 11 2 2 2 26 26 27 3 3 3 29 29 30 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 22 23 23 7 16 17 16 17 17 5 10 18 10 18 18 8 9 9 7 11 11 7 12 12 19 20 21 20 21 21 13 24 24 13 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 117.8919 117.9123 113.6429 112.9792 111.2645 114.1259 108.3808 107.0218 109.6907 108.9817 108.4786 112.4524 108.9024 107.0944 112.0054 107.2739 108.9313 120.7867 122.1999 117.0107 114.8872 122.6784 122.433 115.3338 122.4427 122.2232 109.916 110.6645 111.0973 108.4713 109.0454 107.5703 117.6392 121.9304 120.4304 117.8161 121.8472 120.3367 118.5898 118.5329 122.8774 111.2954 111.3353 105.0724 109.6671 109.6409 109.7305 111.3753 105.0434 111.3457 109.6249 109.6505 109.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 15 15 9 9 9 22 22 22 23 23 23 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 4 4 4 5 5 5 18 18 18 5 5 9 9 5 5 8 8 2 2 7 7 3 3 7 7 8 8 24 24 9 9 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 14 14 14 9 9 15 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 11 26 27 28 7 12 29 30 31 5 10 18 5 10 18 4 10 18 4 10 18 4 10 18 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 2 11 2 11 3 12 3 12 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 178.5358 -1.0368 62.1532 -60.5335 -179.254 -178.4666 1.3458 -62.2304 179.1715 60.4994 59.0751 -176.1718 -58.5207 -68.9254 55.8277 173.4788 -172.6433 64.3268 -55.1539 64.8189 -58.2111 -177.6917 -51.9902 -175.0202 65.4992 76.1604 -103.2181 -162.02 18.6014 -43.394 137.2274 57.1421 -62.6466 177.9256 -177.8427 62.3685 -57.0593 -59.34 -179.1287 61.4435 1.2601 -179.1661 -179.3301 0.2437 -0.9706 179.2166 179.6286 -0.1842 179.453 -0.5232 -0.0876 179.9362 -179.827 0.1631 -0.0275 179.9626 179.8295 -0.1431 -0.1939 179.8335 -179.7739 0.1987 0.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 258.0271999999998 AuxInfo=1/0/N:10,14,15,5,11,12,6,13,7,8,9,1,4,2,3/E:(2,3)(5,6)(10,11)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31BrOONCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s2s7;s3s7;s6;s8;s9;s1s11s12;s2;s3;s5;s5;s6;s10;s10;s10;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228875 0.000000 5.229128 4.794931 0.000000 8.355604 4.142222 4.874330 0.000000 6.174585 2.842650 2.842895 2.455202 0.000000 6.936076 2.992233 3.964561 1.465834 1.539628 0.000000 4.664697 2.397459 2.397602 3.818838 1.509889 2.551925 0.000000 4.161481 1.362556 3.666209 4.443175 2.502935 3.104022 1.387316 0.000000 4.161415 3.666169 1.362729 4.803012 2.503222 3.611598 1.387475 2.415915 0.000000 6.886589 3.885011 3.933400 2.428165 2.551694 1.528759 3.077883 3.697521 3.723186 0.000000 2.855396 2.378390 4.152282 5.796663 3.785081 4.406433 2.402974 1.394976 2.789643 4.728935 0.000000 2.855606 4.152402 2.378402 6.076881 3.785272 4.777641 2.403156 2.789937 1.394835 4.749108 2.416131 0.000000 1.889782 3.653772 3.653785 6.495840 4.284804 5.100306 2.774915 2.416235 2.416022 5.177363 1.394974 1.395041 0.000000 5.261828 1.426058 6.032506 5.381622 4.268470 4.289386 3.673202 2.378160 4.792321 5.049510 2.691335 4.955420 4.085787 0.000000 5.918361 5.517836 1.426042 4.916999 3.443915 4.098665 3.237591 4.468998 2.378210 3.562929 4.965276 3.215178 4.453954 6.759284 0.000000 6.659496 3.923105 2.378916 2.666842 1.096189 2.166810 2.170057 3.420649 2.607408 2.830214 4.571382 3.999338 4.800577 5.346089 2.869427 0.000000 6.586495 2.804696 3.566104 2.687621 1.099478 2.170097 2.116194 2.772862 3.183403 3.493773 4.082367 4.371596 4.730500 4.162528 4.381409 1.739308 0.000000 6.849611 2.336700 4.722341 2.061646 2.194155 1.092487 2.840305 2.872263 4.090872 2.134954 4.148515 5.069180 5.092581 3.456586 4.961792 3.085381 2.526348 0.000000 7.678182 4.449188 5.013548 2.667015 3.502155 2.171907 4.079202 4.497382 4.787159 1.096424 5.497462 5.737041 6.047053 5.451127 4.527500 3.816746 4.322785 2.456661 0.000000 7.270879 4.747772 3.591004 2.712640 2.821304 2.184470 3.449337 4.366078 3.768616 1.094757 5.353096 4.878082 5.569866 5.994672 2.939163 2.660797 3.816775 3.061996 1.765789 0.000000 5.967799 3.629546 3.724577 3.394844 2.838259 2.183474 2.784282 3.223972 3.278023 1.094307 4.008478 4.052215 4.368294 4.667268 3.376482 3.244671 3.837645 2.502773 1.760509 1.775667 0.000000 8.609339 4.099412 5.243656 1.019469 2.619358 2.046873 4.033032 4.558173 5.115183 3.324596 5.951562 6.388203 6.740805 5.295657 5.519049 2.905649 2.412053 2.378161 3.613645 3.645528 4.189343 0.000000 8.657290 4.879955 4.602078 1.019586 2.655032 2.049811 4.075519 4.954707 4.819014 2.649002 6.271959 6.165289 6.787470 6.199095 4.514948 2.429434 2.989494 2.920101 2.996266 2.500699 3.666318 1.628646 0.000000 2.906585 2.668668 5.235599 6.515619 4.686083 5.147899 3.407746 2.186471 3.873312 5.494632 1.084894 3.376534 2.118264 2.369441 6.018756 5.554804 4.875469 4.694361 6.137279 6.226202 4.748703 6.620680 7.094613 0.000000 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3.804889 3.597503 4.905346 3.074489 3.297878 5.637104 4.143207 5.322599 7.095547 1.093268 2.533680 4.231791 4.801530 4.190028 2.445986 3.450264 4.959698 3.751194 6.689586 4.314950 7.266372 7.602360 7.728164 0.000000 6.185698 6.507280 2.052152 5.956373 4.488744 5.189496 4.187432 5.377261 3.114653 4.588985 5.696971 3.638785 4.961798 7.703239 1.093708 3.847468 5.370898 6.052793 5.498320 3.891749 4.351507 6.551441 5.478030 6.736534 3.359726 7.763060 8.064064 8.509117 1.774816 0.000000 5.551616 5.227784 2.107181 4.915455 3.573685 3.920347 3.184596 4.204136 2.478135 3.083147 4.604387 3.109158 4.146971 6.367784 1.095308 3.283611 4.618579 4.652463 3.960975 2.619318 2.646465 5.626619 4.670357 5.588682 3.273950 6.304692 6.886110 7.135965 1.788412 1.778362 0.000000 0.7103446 0.2534416 0.2001819 -9.95679 -9.95542 -9.94461 -9.91508 -9.90965 -9.90853 -9.90401 -9.88923 -9.87337 -1.00554 -0.98488 -0.81480 -0.80848 -0.76549 -0.70820 -0.70130 -0.66974 -0.65050 -0.64048 -0.60987 -0.55179 -0.54202 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21184 0.79445 0.96410 1.37503 1.33697 0.18166 0.52713 0.52866 0.01258 0.03218 0.02010 1.13220 0.85947 0.93766 0.88547 1.20065 0.97373 1.30180 0.37402 0.12104 0.45899 1.13214 0.85960 0.92925 0.88793 1.26996 1.09433 1.12910 0.38766 0.24346 0.34437 1.15942 0.83093 0.84798 0.78381 1.00471 0.99101 1.06232 0.30088 0.18253 0.33682 1.17424 0.81405 0.72262 0.67489 0.86002 0.93667 0.89741 0.13816 0.18840 0.16463 1.17434 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0.23139 0.52005 0.25928 0.51851 0.24916 0.51696 0.25718 -0.4716 0.9304 -0.4339 1.1297 -111.5802 -84.6532 -101.5749 9.1769 -5.0207 4.5802 -12.3108 14.6162 -2.3055 9.1769 -5.0207 4.5802 -76.0060 29.9877 27.1714 -22.3704 -20.4186 36.1834 -40.7730 7.8560 -5.8985 -5.9812 -3865.6723 -1465.2178 -376.9341 98.5016 -68.7111 35.0846 20.5980 63.9543 -12.0695 -864.5273 -658.4036 -361.4541 12.4542 19.9466 -7.1508 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 0 0 258.0271999999998 AuxInfo=1/0/N:10,14,15,5,11,12,6,13,7,8,9,1,4,2,3/E:(2,3)(5,6)(10,11)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31BrOONCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s2s7;s3s7;s6;s8;s9;s1s11s12;s2;s3;s5;s5;s6;s10;s10;s10;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.393554 0.000000 5.389598 4.772523 0.000000 8.535481 4.246762 4.825254 0.000000 6.318592 2.789826 2.830468 2.540556 0.000000 7.094041 3.251446 3.752303 1.480256 1.575430 0.000000 4.803973 2.384151 2.388823 3.892502 1.514814 2.593754 0.000000 4.237410 1.406163 3.682815 4.606987 2.554180 3.324732 1.422455 0.000000 4.239013 3.679475 1.405314 4.883762 2.571322 3.579314 1.421833 2.425292 0.000000 7.096523 4.351652 3.490466 2.457840 2.583220 1.540307 3.150015 4.045833 3.594747 0.000000 2.915488 2.479389 4.234244 5.967601 3.873310 4.613343 2.490752 1.419425 2.830283 5.070970 0.000000 2.914457 4.230471 2.476801 6.187635 3.884165 4.803154 2.488642 2.826052 1.420503 4.712864 2.466606 0.000000 1.969879 3.728651 3.728366 6.604491 4.348759 5.184112 2.834101 2.415834 2.418798 5.311971 1.404310 1.404058 0.000000 5.532237 1.464861 6.098774 5.478039 4.252786 4.578288 3.730653 2.459738 4.884142 5.630742 2.859648 5.125918 4.262502 0.000000 5.521308 6.096505 1.464557 6.173375 4.293734 5.135529 3.733315 4.883750 2.459017 4.619641 5.125148 2.854683 4.257597 7.341159 0.000000 6.783162 3.844488 2.374543 2.818816 1.104666 2.190850 2.154670 3.439704 2.674261 2.795649 4.632320 4.085797 4.844143 5.303990 3.750922 0.000000 6.759690 2.527289 3.737436 2.698741 1.106634 2.174245 2.147049 2.739472 3.364625 3.507593 4.119187 4.565373 4.822522 3.893839 5.178660 1.794393 0.000000 6.867212 2.646705 4.440519 2.092421 2.177474 1.106440 2.779328 3.011154 3.938168 2.168547 4.245370 4.957276 5.041355 3.785129 5.822299 3.082446 2.504467 0.000000 7.844579 4.969850 4.554736 2.683434 3.538631 2.179127 4.133630 4.842245 4.628816 1.103603 5.828158 5.649478 6.144514 6.112888 5.596654 3.813940 4.334642 2.498200 0.000000 7.569377 5.129746 3.200395 2.741035 2.856836 2.191744 3.560747 4.705322 3.735217 1.107695 5.723976 4.943492 5.782656 6.494952 4.181838 2.619181 3.817458 3.095741 1.794309 0.000000 6.152552 4.199921 3.091886 3.427263 2.819274 2.194200 2.809499 3.612589 2.990323 1.103684 4.394062 3.889519 4.473000 5.407703 4.102562 3.120012 3.836173 2.529716 1.797494 1.784158 0.000000 8.830776 4.086925 5.393546 1.026800 2.795658 2.112951 4.173555 4.703143 5.326076 3.385354 6.108837 6.608629 6.896899 5.208141 6.797401 3.183100 2.524857 2.424991 3.630780 3.710191 4.260117 0.000000 8.995612 5.038769 4.721538 1.027569 2.861836 2.105871 4.286391 5.226583 5.069240 2.671368 6.570806 6.444504 7.049843 6.348742 5.964500 2.729026 3.119923 2.978375 2.959571 2.520047 3.706602 1.695740 0.000000 3.005002 2.767744 5.325338 6.677115 4.754172 5.379645 3.483750 2.200791 3.921287 5.917121 1.091099 3.447884 2.171340 2.549110 6.188663 5.597534 4.850958 4.836200 6.571720 6.661630 5.256986 6.725050 7.372268 0.000000 3.001610 5.321492 2.762274 7.021473 4.770549 5.665170 3.481626 3.916978 2.200849 5.372666 3.447206 1.091036 2.170065 6.189722 2.540136 4.792218 5.509210 5.908997 6.292624 5.454784 4.505360 7.510999 7.174782 4.335973 0.000000 5.250354 2.132993 6.397595 5.911146 4.791741 4.897905 4.114217 2.790242 5.126251 5.720618 2.849780 5.188415 4.197151 1.107164 7.560944 5.861153 4.642134 3.994499 6.088499 6.674325 5.361761 5.776735 6.816278 2.339132 6.206279 0.000000 5.238870 2.133514 6.363632 6.302962 4.779572 5.384096 4.093063 2.779448 5.097517 6.437587 2.841725 5.160593 4.178545 1.107200 7.515379 5.742375 4.351194 4.713958 7.025035 7.219640 6.150455 5.992733 7.104512 2.348798 6.175368 1.810204 0.000000 6.631498 2.047774 6.818326 5.404101 4.621792 4.771828 4.431094 3.333716 5.709012 5.975052 3.932951 6.107747 5.329077 1.099841 8.139794 5.680335 4.083448 3.921011 6.347035 6.852700 5.931965 4.969124 6.326063 3.642348 7.187234 1.803902 1.804926 0.000000 5.234748 6.396008 2.133736 6.587814 4.831581 5.444542 4.117456 5.124652 2.791510 4.691037 5.185037 2.844434 4.189582 7.560879 1.107192 4.447161 5.802414 6.025362 5.553720 4.353367 3.986667 7.295384 6.449957 6.201858 2.329623 7.620262 7.785921 8.413109 0.000000 6.620463 6.817855 2.047145 6.244826 4.669044 5.414222 4.435218 5.710757 3.332570 4.815737 6.108360 3.928153 5.324807 8.141153 1.099862 3.912744 5.546901 6.245551 5.743158 4.141364 4.494700 6.909656 5.858642 7.187622 3.633276 8.413638 8.365127 8.862040 1.803765 0.000000 5.229626 6.359319 2.133450 6.928102 4.814361 5.875026 4.094011 5.095791 2.778918 5.550255 5.159940 2.838205 4.174707 7.514387 1.107295 4.304446 5.554297 6.501492 6.568434 5.175701 5.010086 7.445271 6.751629 6.174775 2.341719 7.786437 7.525717 8.362153 1.810119 1.804680 0.000000 0.6352810 0.2456712 0.1892156 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7381 NPrTT= 36663 LenC2= 6946 LenP2D= 23060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 3.95D-04 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -646.170708603232 -646.255437931494 -0.084729328262 -646.452180714353 -0.196742782859 -646.453560780049 -0.001380065696 -646.457208813006 -0.003648032957 -646.457560666936 -0.000351853929 -646.457581513678 -0.000020846742 -646.457584018008 -0.000002504330 -646.457584142998 -0.000000124990 -646.457584173688 -0.000000030690 -646.457584176472 -0.000000002784 -646.457584176977 -0.000000000506 -646.457584177025 -0.000000000048 -646.457584177012 0.000000000013 -646.457584177 14 6.355576915861e+02 -3.536543710125e+03 1.237418953565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144970167. IVT= 121641 IEndB= 121641 NGot= 2818572288 MDV= 2676716782 LenX= 2676716782 LenY= 2676682852 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. -1.85559133e-01 3.66047947e-01 -1.70693451e-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 28 29 30 31 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026113523 -0.000006068 -0.006177912 -0.031453974 0.006389893 0.008779853 -0.003676118 -0.014126902 0.026180094 -0.011934413 0.003471071 0.001334200 0.009916730 0.007310094 0.002252901 -0.006424128 -0.004430410 -0.006402602 -0.044079868 -0.003634213 0.012288165 0.030809256 -0.001771084 -0.006468715 0.021537425 0.018203427 -0.007750984 0.000967797 0.003234551 -0.005445625 0.023431422 0.003053546 -0.006129365 0.019101566 -0.014235906 -0.003492570 -0.021159308 -0.004905462 0.005900295 -0.003988292 0.022465478 -0.000599078 -0.006851396 -0.014815469 -0.012480506 0.000742221 -0.007024581 -0.002147412 -0.003821818 0.007224760 0.003670875 0.005889312 0.005226109 0.002081531 -0.004461809 0.003048427 -0.001419544 -0.002217518 -0.007703851 0.001638678 0.007189837 -0.001116531 -0.001169087 -0.004067567 0.010191221 0.007424019 -0.006752331 -0.011488186 -0.002491831 -0.000361137 0.005009823 -0.000220766 0.001641336 -0.004493498 0.000476300 0.007216907 -0.001205540 -0.005271766 0.008793876 -0.000613558 0.001584959 -0.006307065 0.001241535 0.001411700 -0.008810054 -0.000514434 -0.001164485 0.002124369 -0.007565735 -0.000950165 0.000891219 0.003581494 -0.005241155 0.044079868 0.010832632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.488449747061 -646.488457000445 -0.000007253384 -646.488456827135 0.000000173310 -646.488457067249 -0.000000240115 -646.488457073845 -0.000000006595 -646.488457075741 -0.000000001896 -646.488457075866 -0.000000000125 -646.488457075875 -0.000000000009 -646.488457076 8 6.344506385095e+02 -3.481517969934e+03 1.210813122965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144970167. IVT= 121641 IEndB= 121641 NGot= 2818572288 MDV= 2676716782 LenX= 2676716782 LenY= 2676682852 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799183 -18.798208 -13.960600 -9.972569 -9.972210 -9.963253 -9.956422 -9.955964 -9.916461 -9.913424 -9.913074 -9.912931 -9.884025 -9.866866 -0.975216 -0.973273 -0.798015 -0.791059 -0.749906 -0.699699 -0.693489 -0.657978 -0.649682 -0.632739 -0.599548 -0.541690 -0.539379 -0.509765 -0.481117 -0.460955 -0.445605 -0.438727 -0.431218 -0.421777 -0.416362 -0.396667 -0.393066 -0.377301 -0.372332 -0.363277 -0.355706 -0.349249 -0.338098 -0.324034 -0.310954 -0.302928 -0.299147 -0.293073 -0.290878 -0.280422 -0.271833 -0.253145 -0.241499 -0.200582 -0.198194 -0.163571 -0.047811 -0.041005 -0.027424 0.027970 0.033220 0.050200 0.050809 0.052706 0.077495 0.091347 0.092659 0.098101 0.118360 0.127247 0.133704 0.139371 0.145233 0.151492 0.157059 0.161146 0.163897 0.166154 0.167863 0.177095 0.186114 0.189123 0.193779 0.211510 0.215117 0.220885 0.227501 0.228581 0.238885 0.240294 0.245853 0.274167 0.277421 0.289805 0.292531 0.304564 0.308208 0.317889 0.325782 0.329931 0.346362 0.357911 0.360051 0.367885 0.373200 0.379702 0.382836 0.400283 0.408526 0.424063 0.427092 0.440996 0.443607 0.452231 0.455368 0.458525 0.471786 0.480214 0.503140 0.512560 0.517663 0.549756 0.575980 0.583793 0.598036 0.614907 0.625284 0.649800 0.669586 0.703021 0.732271 0.743014 0.768174 0.786931 0.816606 0.836231 0.849227 0.859111 0.871118 0.922746 0.949061 0.961364 0.979112 0.988748 0.999179 1.007375 1.026879 1.042615 1.051786 1.061135 1.067056 1.093274 1.111313 1.127552 1.139181 1.147741 1.156597 1.168211 1.224502 1.231063 1.258304 1.303026 1.380617 1.406055 1.428582 1.548577 1.756819 1.827698 7.721644 22.295710 22.503283 22.511688 22.530108 22.566324 22.605547 22.663789 22.681849 22.687880 22.729586 22.795017 31.491846 41.543727 41.573674 29.116385 29.116323 22.049423 15.955902 15.955780 15.956749 15.958180 15.958196 15.961183 15.953633 15.953147 15.953405 15.956114 15.956556 2.520476 2.546137 1.468928 1.657722 1.062025 1.317404 1.747785 1.585363 1.604184 1.590786 1.489819 1.593255 1.632026 1.368918 1.553375 1.352053 1.503232 1.319761 1.248933 1.153991 1.166291 1.318098 1.157597 1.182710 1.359078 1.259636 1.241524 1.096869 1.415393 1.311097 1.296021 1.471897 1.186429 2.021075 1.562247 1.520723 1.517416 0.801716 1.268125 1.659161 1.605760 1.689312 1.496992 1.508866 1.752435 1.769561 0.737986 1.410850 0.306593 0.677139 1.233500 1.128306 1.048493 1.795317 1.339621 1.098545 1.208045 1.059642 1.365662 1.375425 1.752352 1.407007 1.193515 1.236337 1.403885 1.166098 1.385616 1.704351 1.524888 1.925315 1.420980 1.207659 1.456167 1.277771 1.207834 1.332568 1.247624 1.701406 1.570212 1.429022 1.505395 1.957831 1.606322 1.457008 1.407768 1.453286 1.384625 1.532763 1.565113 1.742788 2.191225 2.072204 1.863627 1.838549 2.213704 2.288431 1.569585 1.921589 1.994007 1.707027 1.845734 1.201531 1.636698 2.291406 1.892964 1.734686 2.013273 1.861557 2.627865 1.861479 3.533464 2.049796 2.229964 2.166569 2.055467 2.096262 2.220780 2.373422 2.122395 2.408276 2.805469 2.766068 2.678466 2.928161 2.904513 3.099082 2.823091 2.905131 2.982117 2.892252 2.781296 2.798407 2.956347 2.547639 2.560987 2.646639 2.578611 2.774506 2.951505 2.787579 2.694210 2.854235 2.732287 2.709285 2.927384 2.975333 2.996376 2.841628 2.964969 3.050788 3.291515 3.207335 5.388291 5.463093 3.452732 57.405762 57.392446 57.390336 57.394845 57.411013 57.411130 57.386488 57.396754 57.389262 57.395175 57.384890 80.072942 105.842437 105.840037 6.344506385095D+02 PT3701.200S Sat Sep 2 04:04:08 2017 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 30 31 Br O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.015293 -0.245026 -0.277815 -0.500408 -0.571082 -0.153807 0.213702 0.275943 0.223170 -0.719388 -0.302281 -0.355111 -0.304547 -0.564718 -0.524685 0.228893 0.222928 0.275587 0.244891 0.193495 0.218407 0.254017 0.236663 0.262464 0.263662 0.228236 0.230057 0.252606 0.220662 0.232334 0.225858 0.00000 -9.96325 -9.95642 -9.95596 -9.91646 -9.91342 -9.91307 -9.91293 -9.88403 -9.86687 -0.97522 -0.97327 -0.79802 -0.79106 -0.74991 -0.69970 -0.69349 -0.65798 -0.64968 -0.63274 -0.59955 -0.54169 -0.53938 -0.50977 -0.48112 -0.46096 -0.44560 -0.43873 -0.43122 -0.42178 -0.41636 -0.39667 -0.39307 -0.37730 -0.37233 -0.36328 -0.35571 -0.34925 -0.33810 -0.32403 -0.31095 -0.30293 -0.29915 -0.29307 -0.29088 -0.28042 -0.27183 -0.25315 -0.24150 -0.20058 -0.19819 -0.16357 -0.04781 -0.04101 -0.02742 0.02797 0.03322 0.05020 0.05081 0.05271 0.07750 0.09135 0.09266 0.09810 0.11836 0.12725 0.13370 0.13937 0.14523 0.15149 0.15706 0.16115 0.16390 0.16615 0.16786 0.17709 0.18611 0.18912 0.19378 0.21151 0.21512 0.22088 0.22750 0.22858 0.23889 0.24029 0.24585 0.27417 0.27742 0.28981 0.29253 0.30456 0.30821 0.31789 0.32578 0.32993 0.34636 0.35791 0.36005 0.36788 0.37320 0.37970 0.38284 0.40028 0.40853 0.42406 0.42709 0.44100 0.44361 0.45223 0.45537 0.45853 0.47179 0.48021 0.50314 0.51256 0.51766 0.54976 0.57598 0.58379 0.59804 0.61491 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-0.52639 -0.34497 -1.48790 -0.35141 0.09257 0.05194 0.08760 0.01119 0.02535 -0.32874 0.24086 0.26619 -1.13561 -1.61068 -0.16212 -0.87004 0.16728 0.17614 -0.01813 -0.25494 0.16735 -0.08259 0.32248 -0.44701 0.02787 -0.02763 -0.12269 0.02031 -0.24474 -0.13467 -0.06199 0.26615 0.26539 -0.04999 0.00689 -0.12244 -0.13065 -0.02918 0.01124 0.03307 0.01639 -0.00751 0.00112 -0.02363 0.00957 -0.00098 0.03044 0.03307 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21370 0.78625 0.97472 1.36799 1.31672 0.22100 0.54331 0.52655 0.01229 0.03182 0.02170 1.13232 0.85937 0.94338 0.90624 1.17758 0.95893 1.29444 0.38079 0.14838 0.46918 1.13232 0.85936 0.94356 0.90652 1.17537 0.95671 1.29871 0.38715 0.14413 0.46807 1.15935 0.83112 0.83651 0.76985 0.98255 0.98752 1.09703 0.28485 0.19792 0.40054 1.17428 0.81409 0.72237 0.68448 0.84383 0.94114 0.88757 0.10437 0.17628 0.16887 1.17443 0.81416 0.73474 0.54754 0.78732 0.92028 0.85241 0.02984 0.21985 0.02987 1.17430 0.81390 0.74666 0.41944 0.90270 0.88673 0.82282 -0.08488 -0.10955 0.20809 1.17445 0.81381 0.77160 0.35900 0.90952 0.80141 0.81869 0.01285 -0.06170 0.18667 1.17446 0.81383 0.77174 0.35594 0.87529 0.82632 0.82692 0.01842 -0.07688 0.19111 1.17425 0.81430 0.72644 0.68441 0.92422 0.89466 0.88873 0.23775 0.17728 0.17665 1.17425 0.81405 0.74236 0.52951 0.89648 0.92387 0.84023 0.06178 0.11075 0.23846 1.17425 0.81406 0.74267 0.52607 0.88710 0.93041 0.84230 0.02315 0.13431 0.25136 1.17451 0.81390 0.74088 0.72815 0.75629 0.94783 0.81890 -0.02233 0.05259 0.23143 1.17435 0.81430 0.74836 0.68958 0.90402 0.76334 0.96804 0.17571 0.10685 0.19171 1.17435 0.81430 0.74831 0.69071 0.94538 0.73197 0.95798 0.20244 0.08794 0.18480 0.51040 0.26671 0.51063 0.27878 0.51810 0.24293 0.50976 0.25761 0.50999 0.29210 0.51133 0.26637 0.50452 0.23561 0.50290 0.24496 0.51227 0.22622 0.51238 0.22590 0.51160 0.26371 0.51145 0.26369 0.51280 0.24195 0.51169 0.26386 0.51285 0.24224 0.51144 0.26333 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 30 31 Br O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.016051 -0.270608 -0.271899 -0.547237 -0.517295 -0.110462 0.219797 0.213689 0.222844 -0.698684 -0.331743 -0.325683 -0.242154 -0.536254 -0.538174 0.222897 0.210592 0.238976 0.232632 0.197916 0.222292 0.259869 0.252139 0.261501 0.261712 0.224693 0.224862 0.245251 0.224448 0.244904 0.225230 0.00000 6.59534692e-02 -1.47101152e-01 4.89148995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1676 -0.3739 1.2433 1.3091 -111.4263 -76.6669 -102.4637 6.0256 -4.0277 3.7560 -14.5740 20.1854 -5.6114 6.0256 -4.0277 3.7560 -80.4053 -3.2021 77.0928 -4.6109 -12.5346 57.9451 -33.4157 2.8285 27.1176 -5.9018 -3856.4451 -1547.2750 -472.9750 199.5673 58.2191 116.1720 -68.7531 206.2719 -107.7445 -928.1569 -688.7000 -398.7369 1.3443 51.0103 20.0711 0 -646.4884571 8.293E-9 9.95E-6 -10.8353977,15.0073352,-4.1719374,4.4798713,-2.9944773,2.7925126 C01 [X(C11H16Br1N1O2)] 0.0659535 -0.1471012 0.489149 @ -0.000002087 -0.000006555 -0.000002077 0.000017157 -0.000000762 0.000022572 0.000005451 0.000016877 0.000005007 -0.000000951 -0.000008294 0.000006184 -0.000003426 -0.000004766 0.000004338 -0.000000219 -0.000011676 -0.000017151 0.000019059 0.000007907 -0.000003641 -0.000017715 0.000006351 -0.000018584 -0.000034708 -0.000025882 0.000017946 0.000006351 0.000013084 -0.000000204 -0.000007892 -0.000008111 0.000010863 0.000024983 0.000016091 -0.000022895 0.000015176 -0.000009920 -0.000001107 -0.000000127 -0.000008143 -0.000019180 -0.000003817 -0.000000475 0.000002411 -0.000002297 0.000001261 0.000002332 -0.000001849 0.000008785 -0.000008786 0.000011516 0.000008125 0.000001714 -0.000002164 -0.000001096 0.000000929 -0.000008347 0.000000264 0.000004033 -0.000001421 0.000000185 -0.000001815 -0.000003370 0.000007985 -0.000004582 -0.000005477 0.000003885 0.000006027 0.000003495 0.000005062 -0.000002673 -0.000007726 -0.000011351 0.000014378 0.000004289 -0.000005189 -0.000002977 0.000000530 0.000002226 0.000001394 -0.000000575 0.000004608 -0.000003679 -0.000001130 0.000001232 0.000009443 -0.000006423 0.000006094 -0.000001883 0.000003714 -0.000007802 0.000001662 258.0271999999998 AuxInfo=1/0/N:10,14,15,5,11,12,6,13,7,8,9,1,4,2,3/E:(2,3)(5,6)(10,11)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31BrOONCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s2s7;s3s7;s6;s8;s9;s1s11s12;s2;s3;s5;s5;s6;s10;s10;s10;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000158251 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.0271999999998 0 1 AuxInfo=1/0/N:10,14,15,5,11,12,6,13,7,8,9,1,4,2,3/E:(2,3)(5,6)(10,11)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31BrOONCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s2s7;s3s7;s6;s8;s9;s1s11s12;s2;s3;s5;s5;s6;s10;s10;s10;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18174.inp" -scrdir="/scratch/" chk=000158251-Freq.chk nprocshared=8 mem=21GB #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 000158251 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 0.000045 0.032385 0.010373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.718679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.7657288797 183 419 183 56 56 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 31 31 31 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 0 0 258.0271999999998 AuxInfo=1/0/N:10,14,15,5,11,12,6,13,7,8,9,1,4,2,3/E:(2,3)(5,6)(10,11)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31BrOONCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s2s7;s3s7;s6;s8;s9;s1s11s12;s2;s3;s5;s5;s6;s10;s10;s10;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.393554 0.000000 5.389598 4.772522 0.000000 8.535482 4.246762 4.825254 0.000000 6.318593 2.789826 2.830468 2.540556 0.000000 7.094042 3.251446 3.752304 1.480256 1.575430 0.000000 4.803973 2.384151 2.388823 3.892503 1.514814 2.593754 0.000000 4.237410 1.406163 3.682814 4.606988 2.554180 3.324732 1.422455 0.000000 4.239014 3.679475 1.405313 4.883763 2.571322 3.579314 1.421834 2.425293 0.000000 7.096524 4.351652 3.490467 2.457841 2.583221 1.540307 3.150016 4.045833 3.594747 0.000000 2.915489 2.479389 4.234244 5.967601 3.873310 4.613342 2.490752 1.419424 2.830284 5.070970 0.000000 2.914458 4.230471 2.476800 6.187635 3.884165 4.803154 2.488642 2.826052 1.420503 4.712864 2.466606 0.000000 1.969879 3.728650 3.728365 6.604491 4.348758 5.184112 2.834101 2.415834 2.418799 5.311971 1.404310 1.404058 0.000000 5.532238 1.464860 6.098773 5.478039 4.252786 4.578288 3.730653 2.459738 4.884143 5.630742 2.859648 5.125918 4.262502 0.000000 5.521309 6.096505 1.464558 6.173375 4.293734 5.135530 3.733315 4.883750 2.459017 4.619642 5.125148 2.854683 4.257598 7.341159 0.000000 6.783163 3.844489 2.374543 2.818816 1.104667 2.190850 2.154670 3.439705 2.674262 2.795649 4.632320 4.085797 4.844143 5.303990 3.750922 0.000000 6.759691 2.527290 3.737436 2.698741 1.106633 2.174245 2.147049 2.739472 3.364626 3.507592 4.119187 4.565373 4.822522 3.893839 5.178661 1.794392 0.000000 6.867212 2.646706 4.440519 2.092421 2.177474 1.106439 2.779328 3.011154 3.938168 2.168546 4.245370 4.957276 5.041356 3.785129 5.822299 3.082446 2.504468 0.000000 7.844579 4.969850 4.554736 2.683435 3.538632 2.179127 4.133630 4.842245 4.628816 1.103602 5.828158 5.649478 6.144514 6.112888 5.596654 3.813940 4.334643 2.498200 0.000000 7.569378 5.129746 3.200396 2.741035 2.856837 2.191745 3.560748 4.705323 3.735217 1.107695 5.723976 4.943493 5.782657 6.494952 4.181839 2.619181 3.817458 3.095742 1.794309 0.000000 6.152553 4.199921 3.091887 3.427263 2.819274 2.194200 2.809499 3.612589 2.990323 1.103684 4.394062 3.889519 4.473001 5.407703 4.102563 3.120011 3.836173 2.529716 1.797494 1.784158 0.000000 8.830777 4.086926 5.393546 1.026799 2.795658 2.112951 4.173555 4.703144 5.326076 3.385354 6.108837 6.608629 6.896900 5.208141 6.797401 3.183100 2.524857 2.424992 3.630780 3.710191 4.260118 0.000000 8.995613 5.038770 4.721538 1.027569 2.861836 2.105872 4.286392 5.226584 5.069240 2.671369 6.570806 6.444504 7.049844 6.348742 5.964501 2.729025 3.119923 2.978376 2.959572 2.520048 3.706602 1.695740 0.000000 3.005002 2.767744 5.325338 6.677115 4.754172 5.379645 3.483750 2.200791 3.921288 5.917122 1.091099 3.447884 2.171339 2.549111 6.188664 5.597535 4.850959 4.836201 6.571720 6.661631 5.256986 6.725051 7.372269 0.000000 3.001610 5.321491 2.762274 7.021473 4.770549 5.665170 3.481626 3.916977 2.200848 5.372666 3.447206 1.091036 2.170065 6.189722 2.540136 4.792218 5.509210 5.908997 6.292623 5.454784 4.505360 7.510999 7.174782 4.335973 0.000000 5.250354 2.132993 6.397595 5.911147 4.791741 4.897905 4.114217 2.790242 5.126251 5.720618 2.849779 5.188415 4.197150 1.107164 7.560945 5.861153 4.642135 3.994499 6.088500 6.674325 5.361762 5.776736 6.816279 2.339132 6.206279 0.000000 5.238871 2.133514 6.363633 6.302963 4.779573 5.384097 4.093063 2.779449 5.097519 6.437588 2.841725 5.160593 4.178546 1.107201 7.515380 5.742376 4.351195 4.713960 7.025036 7.219642 6.150456 5.992734 7.104513 2.348799 6.175369 1.810204 0.000000 6.631498 2.047773 6.818326 5.404101 4.621791 4.771827 4.431093 3.333716 5.709012 5.975051 3.932951 6.107747 5.329077 1.099841 8.139794 5.680335 4.083448 3.921011 6.347035 6.852701 5.931965 4.969125 6.326063 3.642349 7.187234 1.803902 1.804926 0.000000 5.234749 6.396008 2.133736 6.587815 4.831581 5.444542 4.117457 5.124652 2.791510 4.691037 5.185037 2.844434 4.189582 7.560879 1.107192 4.447161 5.802414 6.025362 5.553720 4.353366 3.986667 7.295384 6.449957 6.201858 2.329623 7.620262 7.785921 8.413109 0.000000 6.620464 6.817855 2.047145 6.244826 4.669044 5.414223 4.435218 5.710757 3.332570 4.815737 6.108360 3.928153 5.324807 8.141153 1.099862 3.912744 5.546901 6.245551 5.743158 4.141364 4.494700 6.909656 5.858642 7.187623 3.633276 8.413638 8.365128 8.862040 1.803765 0.000000 5.229626 6.359319 2.133449 6.928102 4.814361 5.875026 4.094011 5.095790 2.778918 5.550255 5.159940 2.838205 4.174707 7.514386 1.107295 4.304446 5.554296 6.501492 6.568433 5.175701 5.010086 7.445271 6.751629 6.174775 2.341719 7.786437 7.525717 8.362152 1.810119 1.804680 0.000000 C11H16BrNO2 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 0 0 258.0271999999998 AuxInfo=1/0/N:10,14,15,5,11,12,6,13,7,8,9,1,4,2,3/E:(2,3)(5,6)(10,11)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:31BrOONCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s2s7;s3s7;s6;s8;s9;s1s11s12;s2;s3;s5;s5;s6;s10;s10;s10;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6352810 0.2456711 0.1892156 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= 7381 NPrTT= 36663 LenC2= 6946 LenP2D= 23060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 3.95D-04 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -646.219549096150 -645.836929323553 0.382619772596 -646.215743527214 -0.378814203660 -646.305956668315 -0.090213141101 -646.472413267215 -0.166456598900 -646.485075217985 -0.012661950770 -646.488292274578 -0.003217056593 -646.488438209112 -0.000145934535 -646.488474475607 -0.000036266495 -646.488485452033 -0.000010976426 -646.488486653362 -0.000001201329 -646.488486736422 -0.000000083059 -646.488486754031 -0.000000017609 -646.488486754423 -0.000000000393 -646.488486754772 -0.000000000349 -646.488486754770 0.000000000002 -646.488486755 16 6.344504091153e+02 -3.481517338793e+03 1.210812714043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970471. IVT= 121945 IEndB= 121945 NGot= 2818572288 MDV= 2676716478 LenX= 2676716478 LenY= 2676682548 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571791 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144857812. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 7.41D-15 1.04D-09 XBig12= 3.62D+02 9.41D+00. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.41D-15 1.04D-09 XBig12= 9.75D+01 2.36D+00. 93 vectors produced by pass 2 Test12= 7.41D-15 1.04D-09 XBig12= 5.60D-01 2.06D-01. 93 vectors produced by pass 3 Test12= 7.41D-15 1.04D-09 XBig12= 3.50D-04 3.26D-03. 54 vectors produced by pass 4 Test12= 7.41D-15 1.04D-09 XBig12= 3.67D-08 2.39D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.04D-09 XBig12= 1.14D-12 8.18D-08. 2 vectors produced by pass 6 Test12= 7.41D-15 1.04D-09 XBig12= 7.12D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 436 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.642 1.278 171.205 9.267 -0.125 89.687 354.062 2.553 304.944 28.874 -3.679 138.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.700S Sat Sep 2 04:07:13 2017 -18.79919 -18.79821 -13.96060 -9.97259 -9.97224 -9.96326 -9.95643 -9.95596 -9.91646 -9.91344 -9.91309 -9.91295 -9.88402 -9.86686 -0.97522 -0.97328 -0.79801 -0.79106 -0.74990 -0.69970 -0.69350 -0.65798 -0.64969 -0.63274 -0.59955 -0.54169 -0.53938 -0.50976 -0.48112 -0.46096 -0.44561 -0.43873 -0.43122 -0.42178 -0.41636 -0.39667 -0.39307 -0.37730 -0.37234 -0.36328 -0.35571 -0.34926 -0.33810 -0.32404 -0.31095 -0.30293 -0.29915 -0.29308 -0.29088 -0.28042 -0.27183 -0.25312 -0.24150 -0.20059 -0.19820 -0.16357 -0.04782 -0.04102 -0.02743 0.02796 0.03322 0.05019 0.05075 0.05267 0.07749 0.09134 0.09266 0.09809 0.11833 0.12725 0.13370 0.13937 0.14523 0.15148 0.15705 0.16113 0.16389 0.16614 0.16786 0.17709 0.18611 0.18912 0.19378 0.21151 0.21511 0.22087 0.22749 0.22857 0.23886 0.24028 0.24584 0.27415 0.27739 0.28975 0.29247 0.30452 0.30811 0.31783 0.32577 0.32989 0.34630 0.35783 0.36003 0.36785 0.37320 0.37971 0.38281 0.40025 0.40849 0.42406 0.42703 0.44095 0.44354 0.45220 0.45537 0.45848 0.47179 0.48023 0.50308 0.51252 0.51761 0.54975 0.57595 0.58375 0.59802 0.61488 0.62525 0.64978 0.66956 0.70306 0.73230 0.74303 0.76819 0.78695 0.81656 0.83621 0.84919 0.85911 0.87110 0.92274 0.94905 0.96135 0.97911 0.98874 0.99916 1.00737 1.02686 1.04260 1.05177 1.06110 1.06706 1.09327 1.11121 1.12754 1.13913 1.14774 1.15657 1.16816 1.22447 1.23100 1.25831 1.30300 1.38062 1.40606 1.42857 1.54857 1.75681 1.82769 7.72172 22.29569 22.50327 22.51168 22.53010 22.56632 22.60552 22.66379 22.68183 22.68789 22.72957 22.79500 31.49184 41.54372 41.57367 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 30 31 Br O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.016064 -0.270569 -0.271928 -0.547261 -0.517007 -0.110569 0.219504 0.213657 0.222935 -0.698673 -0.331759 -0.325730 -0.241910 -0.536298 -0.538220 0.222829 0.210538 0.239001 0.232624 0.197904 0.222314 0.259875 0.252144 0.261483 0.261724 0.224721 0.224858 0.245264 0.224451 0.244930 0.225232 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 Br O O N C C C C C C C C C C C -0.016064 -0.270569 -0.271928 -0.035241 -0.083640 0.128432 0.219504 0.213657 0.222935 -0.045830 -0.070276 -0.064006 -0.241910 0.158545 0.156392 0.00000 8.35376492e-03 8.51006879e-02 -5.08058682e-01 2.10641638e+02 1.27838580e+00 1.71205359e+02 9.26708376e+00 -1.25202553e-01 8.96865332e+01 -7.4527 -2.3111 -0.0006 -0.0006 0.0003 8.4665 41.3632 48.1884 52.9131 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 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|A|A|A|A|A|A 41.3101 48.1575 52.8910 71.2267 107.8662 132.4371 142.8456 164.3927 177.2119 194.4590 200.6789 235.1450 254.3764 266.3662 280.2921 282.9321 326.4136 345.9372 356.0249 370.2048 422.2235 444.5118 508.4539 542.0863 572.2730 584.6975 600.8168 643.4224 716.1210 754.4764 813.7271 819.3460 828.2824 838.6379 847.5636 893.6917 935.8026 988.4246 996.1720 1061.8124 1102.5689 1104.2510 1111.7583 1112.4532 1136.7835 1155.7838 1156.5680 1176.7831 1193.6762 1224.1734 1248.4622 1257.3457 1295.8352 1329.9855 1372.9477 1387.1628 1387.9274 1401.1029 1436.4967 1445.2446 1450.1305 1461.4779 1468.4891 1468.7550 1469.2818 1471.4665 1474.3976 1482.0104 1569.6514 1597.0758 1636.1533 2962.2187 2963.1643 2977.4392 2996.0500 3012.4340 3051.0676 3052.3934 3066.8057 3075.5920 3096.4826 3125.8557 3126.2491 3187.8365 3190.6580 3423.8441 3551.9443 5.3445 2.6893 3.8176 3.1373 3.6808 5.6375 4.9772 3.9633 3.9970 1.6764 1.1458 5.1187 1.1895 1.2894 1.9859 1.5769 3.5517 3.5513 3.3735 4.2853 2.8392 2.2018 6.3791 4.4658 4.1346 4.1161 3.7516 1.5277 3.3537 5.4864 1.5122 1.6076 4.7286 3.5193 3.3069 1.8564 1.8258 9.5691 1.4413 2.4924 2.0862 2.9709 1.2586 1.2653 2.3596 1.4205 1.5096 1.6615 2.5845 1.5359 1.3069 4.5603 1.3820 1.2590 1.3145 3.5415 1.4372 2.9461 1.2313 1.3094 1.1354 1.7856 1.0496 1.0539 1.0509 1.0601 1.0518 1.3165 7.5404 8.2819 1.0940 1.0328 1.0328 1.0382 1.0602 1.0847 1.1040 1.1041 1.1006 1.0974 1.1004 1.0996 1.0997 1.0915 1.0919 1.0443 1.0966 0.0054 0.0037 0.0063 0.0094 0.0252 0.0583 0.0598 0.0631 0.0740 0.0374 0.0272 0.1668 0.0453 0.0539 0.0919 0.0744 0.2230 0.2504 0.2519 0.3460 0.2982 0.2563 0.9717 0.7732 0.7978 0.8291 0.7979 0.3726 1.0133 1.8401 0.5899 0.6359 1.9113 1.4583 1.3996 0.8736 0.9421 5.5082 0.8427 1.6556 1.4943 2.1344 0.9166 0.9226 1.7966 1.1180 1.1898 1.3556 2.1697 1.3561 1.2002 4.2476 1.3673 1.3121 1.4598 4.0151 1.6312 3.4075 1.4969 1.6114 1.4067 2.2471 1.3336 1.3395 1.3366 1.3524 1.3471 1.7037 10.9459 12.4461 1.7255 5.3395 5.3427 5.4228 5.6069 5.7993 6.0553 6.0608 6.0991 6.1159 6.2166 6.3303 6.3323 6.5354 6.5490 7.2128 8.1512 0.4548 0.2649 0.0694 9.5243 0.0273 0.9392 0.6083 5.4454 3.0173 0.1529 0.3013 4.8836 1.5119 38.7515 6.6675 0.2092 2.2795 6.7041 2.1930 5.1565 4.6361 2.9888 2.3982 0.6410 14.7522 0.3011 10.0519 353.7421 1.9306 48.8749 0.2365 64.0198 46.4508 15.6016 1.2174 1.5997 3.2711 0.3026 3.9165 116.3099 2.3441 141.4930 0.1729 0.1914 119.5515 15.4255 22.5288 99.0805 6.6040 19.6456 0.7012 1.4120 8.8600 8.3639 9.9208 121.0259 14.8741 24.7744 40.8198 18.2097 13.9670 50.9129 23.4009 2.7718 6.0919 7.5885 56.2198 4.4626 89.3437 168.8319 44.2066 75.1785 53.1241 21.9411 32.3185 12.0799 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