Gaussian 09 GINC-KIMIK2025 CBGUSER 000010535 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.97429999999991 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:21BrO1NCCCC3CCHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13348.inp" -scrdir="/scratch/" chk=000010535.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 4 7 7 20 21 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 1.9898 1.2316 1.3776 1.0146 1.0146 1.5408 1.5478 1.5411 1.5248 1.0978 1.0966 1.5258 1.0986 1.0979 1.0937 1.0948 1.0941 1.0953 1.0938 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 1 1 1 5 5 6 4 4 4 8 8 10 4 4 4 9 9 12 2 2 3 5 5 5 14 14 15 6 6 6 17 17 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 21 21 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 3 4 4 14 15 16 15 16 16 17 18 19 18 19 19 120.9586 122.3014 116.7295 107.6322 107.3984 103.5023 114.3145 113.2337 109.9899 113.6925 110.1869 110.8435 107.3328 109.1172 105.2709 116.2402 109.8417 109.2547 108.2125 107.3371 105.3871 121.7972 122.5662 115.6365 111.5116 109.8967 111.4655 107.6579 108.4453 107.7119 109.6549 111.5815 112.0862 107.1953 107.544 108.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 4 2 4 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 -0.2316 179.8332 178.5555 -1.3798 -175.6126 -55.0836 61.0367 65.1848 -174.2862 -58.1659 -61.8429 58.6861 174.8064 -71.0187 52.2328 167.3737 48.3156 171.567 -73.2921 176.997 -59.7515 55.3893 -123.6965 56.2382 120.0662 -59.9991 -9.2038 170.7309 -61.859 178.8403 59.5014 176.0191 56.7183 -62.6206 62.4287 -56.872 -176.2109 176.8775 -64.5113 57.513 52.7827 171.3939 -66.5818 -60.5045 58.1067 -179.869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 3003 NPrTT= 14575 LenC2= 2950 LenP2D= 10703. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.25D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00410 0.00432 0.00503 0.00789 0.01518 0.02000 0.03369 0.03592 0.03824 0.04563 0.04746 0.05072 0.05400 0.05458 0.05704 0.05724 0.07212 0.08162 0.08550 0.09043 0.12188 0.12648 0.14131 0.15198 0.15796 0.16000 0.16004 0.16030 0.16071 0.16093 0.16267 0.19155 0.19974 0.21927 0.23094 0.24535 0.26770 0.28213 0.29032 0.29815 0.31058 0.31674 0.33845 0.33909 0.34023 0.34069 0.34237 0.34311 0.34372 0.34425 0.34527 0.35612 0.45151 0.45280 0.48344 0.78486 RFO step: Lambda=-1.33163796D-07. 1 2 0.00079669 0.00000039 0.00000096 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.99933 2.40006 2.59674 1.92747 1.92848 2.93828 2.91735 2.94108 2.92808 2.08942 2.08698 2.90977 2.08913 2.09229 2.08669 2.08797 2.08399 2.08783 2.08789 2.08696 2.06135 2.11656 2.09885 1.82855 1.86170 1.91073 2.01385 1.91867 1.92519 1.98072 1.89731 1.88887 1.91358 1.91587 1.86369 2.02393 1.89123 1.84572 1.92013 1.92631 1.84718 2.13678 2.07407 2.06941 1.94893 1.90587 1.95140 1.88245 1.87968 1.89345 1.91264 1.95733 1.94485 1.87462 1.88230 1.88926 0.01472 3.07315 3.03500 -0.18976 3.09725 -1.05174 0.96624 1.05587 -3.09312 -1.07514 -1.13446 0.99974 3.01771 -1.17383 0.99462 2.96860 0.84877 3.01723 -1.29198 3.03574 -1.07899 0.89498 -2.73372 0.48800 1.54979 -1.51167 -0.69027 2.53145 -1.10624 3.09670 1.00121 3.05179 0.97155 -1.12395 1.00971 -1.07054 3.11715 3.10453 -1.09846 1.02262 0.95109 3.03129 -1.13082 -1.08093 0.99927 3.12035 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00007 -0.00008 -0.00005 -0.00004 -0.00003 -0.00002 -0.00007 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00007 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00008 0.00003 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00018 0.00012 -0.00002 0.00003 -0.00007 -0.00017 -0.00011 0.00003 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00015 -0.00013 -0.00014 0.00011 -0.00015 -0.00002 -0.00006 -0.00012 0.00024 -0.00006 0.00001 0.00007 0.00002 -0.00014 0.00012 -0.00006 0.00007 0.00015 -0.00005 -0.00008 -0.00002 0.00008 0.00012 -0.00020 0.00000 -0.00001 0.00009 0.00001 -0.00003 -0.00007 0.00000 0.00001 0.00009 -0.00003 -0.00006 -0.00002 -0.00001 -0.00007 -0.00097 -0.00103 -0.00070 -0.00071 -0.00053 -0.00055 -0.00056 -0.00038 -0.00073 -0.00073 -0.00055 0.00033 0.00027 0.00036 0.00032 0.00027 0.00035 0.00031 0.00026 0.00034 0.00025 0.00031 0.00020 0.00026 0.00019 0.00025 0.00021 0.00020 0.00023 0.00022 0.00022 0.00025 0.00015 0.00015 0.00018 -0.00015 -0.00017 -0.00013 -0.00016 -0.00018 -0.00014 -0.00006 -0.00008 -0.00004 -0.00030 0.00016 -0.00009 -0.00002 -0.00003 -0.00014 -0.00005 -0.00006 -0.00011 -0.00005 -0.00004 -0.00018 0.00000 -0.00005 -0.00006 -0.00008 -0.00005 -0.00009 -0.00006 -0.00005 -0.00014 0.00008 0.00004 0.00020 0.00006 -0.00009 -0.00019 0.00018 -0.00015 -0.00015 0.00004 -0.00003 0.00004 0.00008 0.00003 -0.00023 -0.00002 -0.00012 0.00010 0.00026 0.00002 -0.00019 0.00001 0.00012 0.00002 0.00016 -0.00009 -0.00002 0.00000 -0.00007 0.00007 -0.00006 -0.00008 0.00003 0.00003 0.00001 0.00003 -0.00074 -0.00022 -0.00098 0.00004 0.00001 0.00006 -0.00007 -0.00009 -0.00005 0.00014 0.00011 0.00016 0.00047 0.00042 0.00038 0.00065 0.00061 0.00057 0.00062 0.00058 0.00053 -0.00056 0.00020 -0.00085 -0.00010 -0.00063 0.00012 -0.00026 -0.00034 -0.00031 -0.00023 -0.00032 -0.00028 -0.00034 -0.00043 -0.00039 0.00004 0.00009 0.00000 0.00015 0.00020 0.00011 -0.00009 -0.00004 -0.00012 -0.00016 -0.00003 0.00003 -0.00003 0.00000 -0.00022 -0.00022 -0.00017 -0.00007 -0.00009 -0.00008 -0.00018 -0.00001 -0.00005 -0.00007 -0.00009 -0.00007 -0.00011 -0.00007 -0.00006 0.00002 -0.00005 -0.00010 0.00031 -0.00010 -0.00011 -0.00025 0.00006 0.00009 -0.00021 0.00005 0.00004 0.00006 -0.00006 0.00015 -0.00028 0.00006 0.00002 0.00005 0.00017 0.00000 -0.00012 0.00013 -0.00007 0.00001 0.00016 0.00000 -0.00001 -0.00002 -0.00013 0.00008 -0.00005 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00081 -0.00118 -0.00201 -0.00066 -0.00069 -0.00047 -0.00062 -0.00065 -0.00042 -0.00059 -0.00062 -0.00040 0.00079 0.00070 0.00074 0.00098 0.00088 0.00092 0.00093 0.00084 0.00088 -0.00030 0.00050 -0.00065 0.00016 -0.00043 0.00037 -0.00005 -0.00014 -0.00007 -0.00001 -0.00010 -0.00004 -0.00019 -0.00028 -0.00021 -0.00011 -0.00008 -0.00012 -0.00001 0.00002 -0.00003 -0.00014 -0.00012 -0.00016 3.99917 2.40003 2.59677 1.92744 1.92848 2.93807 2.91713 2.94092 2.92801 2.08933 2.08691 2.90959 2.08913 2.09224 2.08662 2.08788 2.08391 2.08772 2.08782 2.08690 2.06136 2.11651 2.09876 1.82886 1.86161 1.91062 2.01360 1.91873 1.92528 1.98051 1.89736 1.88891 1.91364 1.91580 1.86384 2.02365 1.89129 1.84575 1.92018 1.92649 1.84718 2.13667 2.07420 2.06934 1.94894 1.90603 1.95139 1.88243 1.87966 1.89331 1.91271 1.95728 1.94487 1.87462 1.88227 1.88925 0.01474 3.07234 3.03382 -0.19177 3.09659 -1.05243 0.96577 1.05525 -3.09376 -1.07557 -1.13505 0.99912 3.01731 -1.17304 0.99532 2.96933 0.84975 3.01811 -1.29107 3.03667 -1.07815 0.89586 -2.73402 0.48851 1.54914 -1.51152 -0.69070 2.53182 -1.10629 3.09656 1.00113 3.05178 0.97145 -1.12398 1.00952 -1.07082 3.11694 3.10442 -1.09854 1.02250 0.95108 3.03130 -1.13085 -1.08107 0.99915 3.12019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000025 0.003030 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.061765e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 4 7 7 20 21 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 2.1164 1.2701 1.3741 1.02 1.0205 1.5549 1.5438 1.5564 1.5495 1.1057 1.1044 1.5398 1.1055 1.1072 1.1042 1.1049 1.1028 1.1048 1.1049 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 7 7 20 1 1 1 5 5 6 4 4 4 8 8 10 4 4 4 9 9 12 2 2 3 5 5 5 14 14 15 6 6 6 17 17 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 21 21 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 3 4 4 14 15 16 15 16 16 17 18 19 18 19 19 118.1064 121.27 120.2554 104.768 106.6676 109.4769 115.3853 109.9316 110.3055 113.4869 108.708 108.2244 109.64 109.7712 106.7814 115.9627 108.3597 105.7522 110.0154 110.3695 105.8355 122.4287 118.8352 118.5684 111.6654 109.1985 111.8068 107.8563 107.6978 108.4866 109.5862 112.1468 111.4316 107.4076 107.8479 108.2469 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 20 20 21 21 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 4 2 4 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 0.8435 176.0784 173.8929 -10.8722 177.4595 -60.26 55.3613 60.497 -177.2226 -61.6012 -64.9997 57.2807 172.9021 -67.2556 56.9878 170.0881 48.6311 172.8745 -74.0252 173.9351 -61.8216 51.2788 -156.6304 27.9605 88.7967 -86.6124 -39.5494 145.0415 -63.3829 177.428 57.3648 174.8549 55.6658 -64.3974 57.8519 -61.3372 178.5996 177.8764 -62.937 58.5919 54.4934 173.6799 -64.7912 -61.9326 57.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.97429999999991 AuxInfo=1/0/N:8,9,5,6,7,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:21BrO1NCCCC3CCHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764429 0.000000 3.063377 2.280929 0.000000 1.989825 2.436228 2.471840 0.000000 2.861949 3.530015 3.053436 1.540780 0.000000 2.863057 2.771784 3.785959 1.547838 2.594943 0.000000 2.786834 1.231597 1.377612 1.541119 2.573415 2.530173 0.000000 4.292154 3.703354 3.688880 2.566535 1.524798 3.174055 3.116790 0.000000 3.424320 4.290933 5.065881 2.610054 3.074146 1.525832 3.935471 3.680520 0.000000 2.963633 3.935255 2.764624 2.178624 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-0.01247 0.01051 0.00315 -0.00168 0.00024 -0.00117 -0.01596 0.03192 -0.10369 -0.07132 -0.03465 -0.00460 -0.01158 -0.03585 0.01456 0.03617 -0.06657 -0.01397 -0.02470 0.02131 0.06072 0.00415 -0.00580 0.04521 -0.01270 0.02656 0.07240 0.03630 -0.00656 0.56557 -0.14508 -0.13840 -0.63247 -0.27445 0.89494 1.10180 0.75601 0.50255 -0.07385 -0.29144 0.73646 -0.22221 -0.29165 -0.07169 -0.19908 -0.08294 -0.16183 -0.00284 0.43359 0.74210 0.30649 -0.28046 -0.16644 0.15101 -0.44137 -0.35973 -0.67016 0.44298 0.07684 -0.38557 -0.24913 0.11718 -0.27443 -0.13590 -0.04749 -0.16184 0.22447 -0.22890 -0.24969 0.14927 0.15585 -0.87871 0.19623 0.00724 -0.14824 0.06055 -0.48365 2.16861 -0.41809 0.83178 -0.74734 -1.35457 0.71374 -0.60544 -0.27969 0.23974 -0.50481 0.00732 -0.41922 0.23565 0.28278 0.22684 0.26902 0.08606 -0.39243 -0.20053 0.53422 -0.18465 -0.28920 0.03313 0.03165 0.00185 -0.00464 0.03406 -0.01272 -0.03159 -0.00632 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21335 0.76687 1.36000 1.12486 1.17329 0.54381 0.33108 0.38260 0.03706 0.02916 0.03212 1.13246 0.85923 0.97236 0.84288 1.31055 1.02474 1.06677 0.43037 0.36584 0.21012 1.15911 0.83128 0.82475 0.72343 0.97767 1.18455 0.98881 0.19988 0.53651 0.17845 1.17459 0.81380 0.72937 0.71550 0.89443 0.79272 0.81308 0.15050 0.08322 0.12959 1.17427 0.81419 0.72565 0.61558 0.93961 0.83999 0.89430 0.19435 0.01253 0.15217 1.17426 0.81422 0.72508 0.60544 0.85501 0.94223 0.87762 0.02922 0.24711 0.11776 1.17453 0.81405 0.79105 0.19135 0.89265 0.73672 0.86156 0.11154 0.15401 0.01146 1.17419 0.81435 0.72465 0.68755 0.93658 0.88119 0.91380 0.23265 0.14936 0.18415 1.17419 0.81433 0.72324 0.68950 0.87068 0.92913 0.92963 0.13383 0.21838 0.21997 0.51777 0.26882 0.51531 0.23334 0.51332 0.23111 0.51255 0.24039 0.51544 0.25204 0.51372 0.26249 0.51422 0.24755 0.51392 0.26004 0.51752 0.26575 0.51358 0.24775 0.49016 0.17544 0.49279 0.18341 0.0272 2.2548 -2.2193 3.1639 -58.1410 -66.3029 -69.4273 0.6260 -7.7835 -2.1077 6.4827 -1.6792 -4.8035 0.6260 -7.7835 -2.1077 46.9872 40.5115 34.5916 2.6331 14.1761 4.2485 0.6473 15.1929 15.5179 2.5132 -728.8877 -683.0771 -521.4004 -1.8302 -19.2783 -10.3452 -66.3972 -18.4749 -61.3805 -260.0294 -224.8620 -191.5956 -24.1856 6.2604 1.4369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:8,9,5,6,7,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:21BrO1NCCCC3CCHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190155 0.000000 3.115295 2.317985 0.000000 2.116355 2.437609 2.521096 0.000000 2.928174 3.254306 3.303270 1.554872 0.000000 2.955750 2.857438 3.738314 1.543794 2.618978 0.000000 3.016237 1.270056 1.374138 1.556355 2.547501 2.544234 0.000000 4.401408 3.236315 4.081234 2.595929 1.549474 3.169456 3.115889 0.000000 3.440463 4.331297 5.068167 2.614492 3.104747 1.539785 3.958830 3.651084 0.000000 3.025874 3.614889 3.036164 2.177839 1.105675 3.545657 2.744991 2.185187 4.118252 0.000000 2.966515 4.234344 4.213162 2.170563 1.104384 2.866750 3.492286 2.185914 2.776846 1.774061 0.000000 3.023007 3.070157 3.802262 2.163478 3.541990 1.105522 2.774920 4.193392 2.181375 4.329267 3.814319 0.000000 3.938494 2.449707 3.998527 2.130080 2.930829 1.107194 2.646854 2.918533 2.187152 3.891142 3.368857 1.765240 0.000000 4.783395 3.497519 4.757841 2.900934 2.209870 2.895893 3.585314 1.104229 3.141681 3.112780 2.535831 3.956204 2.451312 0.000000 5.099283 4.242836 4.866288 3.536807 2.178913 4.183223 4.077319 1.104908 4.434250 2.483174 2.521143 5.234889 3.979446 1.785600 0.000000 4.797212 2.603731 3.698087 2.856120 2.210558 3.504947 2.782030 1.102797 4.337458 2.577545 3.114092 4.381875 3.046495 1.782095 1.791566 0.000000 4.355003 4.890776 5.888874 3.547532 4.142511 2.175354 4.718442 4.479845 1.104834 5.183366 3.847797 2.478698 2.532515 3.779259 5.274019 5.089120 0.000000 3.978083 4.628280 5.445725 2.934196 2.846612 2.207793 4.311471 3.118056 1.104865 3.898133 2.346661 3.112893 2.541450 2.506001 3.710352 3.980098 1.780946 0.000000 2.961357 4.966050 5.237635 2.890705 3.390312 2.198470 4.343746 4.290115 1.104374 4.239537 2.851341 2.572251 3.112969 3.973779 4.981064 5.039711 1.785562 1.790105 0.000000 4.100296 2.541613 1.019974 3.447593 4.164435 4.547613 2.061360 4.716212 5.957384 3.842746 5.140087 4.537955 4.644660 5.405501 5.467341 4.127781 6.715809 6.330805 6.195991 0.000000 2.559967 3.232855 1.020506 2.701841 3.414035 4.023383 2.094157 4.495031 5.172569 2.989174 4.143059 4.056744 4.518578 5.214481 5.189345 4.315965 6.061800 5.577319 5.126609 1.769377 0.000000 1.2503914 0.9194993 0.7047565 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= 115 115 115 115 115 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3003 NPrTT= 14575 LenC2= 2951 LenP2D= 10648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.90D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 115 115 115 115 115 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -378.451211622875 -378.279951135613 0.171260487263 -378.573285466711 -0.293334331098 -378.556826821980 0.016458644731 -378.699889152705 -0.143062330725 -378.725235179954 -0.025346027249 -378.726930810839 -0.001695630886 -378.727100246114 -0.000169435275 -378.727107590076 -0.000007343961 -378.727108540772 -0.000000950696 -378.727108601736 -0.000000060964 -378.727108607016 -0.000000005280 -378.727108607316 -0.000000000299 -378.727108607338 -0.000000000023 -378.727108607340 -0.000000000001 -378.727108607 15 3.683619608986e+02 -1.797300672841e+03 5.902230336272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23283782. IVT= 59647 IEndB= 59647 NGot= 939524096 MDV= 917216665 LenX= 917216665 LenY= 917202999 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.06949973e-02 8.87126309e-01 -8.73139583e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006079940 -0.022142906 -0.022013109 0.006279405 -0.002843357 0.046359726 0.004750655 0.007778819 -0.008614597 -0.010452732 0.007627350 0.013452343 0.003017563 0.001860528 -0.005124046 -0.000979676 -0.000394431 0.002241172 0.002263037 0.004901755 -0.031613826 -0.000810282 0.002790527 0.005015980 -0.001564170 0.001095067 -0.002993937 0.004448268 -0.002423667 -0.004964744 -0.004870850 -0.005013502 -0.000652631 0.005694660 -0.002317783 0.000356056 0.006351604 0.004508628 0.003033084 -0.003855865 0.000522547 0.006008830 -0.001467071 0.005078375 -0.003522473 0.005710989 0.001445658 0.004017513 -0.003159459 -0.002029129 0.004898728 -0.003673264 0.006352228 -0.002560597 -0.001362149 -0.004124082 -0.006198756 0.002150754 -0.000647237 0.006510812 -0.002391478 -0.002025389 -0.003635526 0.046359726 0.009266885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -378.736680347230 -378.736707740499 -0.000027393269 -378.736707709380 0.000000031118 -378.736707801515 -0.000000092135 -378.736707824472 -0.000000022957 -378.736707829375 -0.000000004903 -378.736707829770 -0.000000000395 -378.736707829790 -0.000000000020 -378.736707829800 -0.000000000009 -378.736707830 9 3.679213213911e+02 -1.786983426250e+03 5.853514640019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23283185. IVT= 59647 IEndB= 59647 NGot= 939524096 MDV= 917216665 LenX= 917216665 LenY= 917202999 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= 6670 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 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 -18.747372 -14.031892 -10.019574 -9.984177 -9.916296 -9.907417 -9.891426 -9.888443 -0.959716 -0.840131 -0.771925 -0.706733 -0.686368 -0.634796 -0.572279 -0.564381 -0.515307 -0.484159 -0.441125 -0.425539 -0.410590 -0.378339 -0.369291 -0.361437 -0.352273 -0.334859 -0.325643 -0.322502 -0.308892 -0.296732 -0.289730 -0.257107 -0.248578 -0.237812 -0.213478 -0.079229 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21443 0.76572 1.33880 1.16427 1.14640 0.56384 0.39874 0.39092 0.03510 0.03225 0.02980 1.13253 0.85917 0.97352 0.86391 1.30325 1.03966 1.03026 0.45355 0.36694 0.24002 1.15913 0.83125 0.82692 0.72989 0.97435 1.14173 1.02525 0.19657 0.47272 0.23953 1.17475 0.81377 0.74156 0.69320 0.88761 0.77997 0.76749 0.11330 0.10506 0.13088 1.17431 0.81418 0.72613 0.63375 0.93530 0.82680 0.89094 0.18788 0.01402 0.15383 1.17428 0.81424 0.72472 0.62819 0.85700 0.93568 0.87329 0.04121 0.22257 0.12244 1.17459 0.81403 0.79173 0.23420 0.88649 0.74273 0.83488 0.10709 0.14053 0.01429 1.17423 0.81438 0.72369 0.70060 0.93645 0.87139 0.90152 0.24172 0.15799 0.17253 1.17423 0.81436 0.72249 0.69971 0.86040 0.92493 0.92551 0.13221 0.21898 0.22026 0.51263 0.25611 0.51197 0.24101 0.51161 0.24451 0.50549 0.23303 0.51164 0.26398 0.50975 0.27278 0.50854 0.23630 0.50994 0.26697 0.51241 0.26926 0.50863 0.25188 0.48729 0.17761 0.48236 0.18735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O N C C C C C C H H H H H H H H H H H H -0.080283 -0.262807 -0.597338 -0.207593 -0.357154 -0.393602 0.259452 -0.694509 -0.693093 0.231253 0.247025 0.243879 0.261473 0.224374 0.217467 0.255168 0.223088 0.218329 0.239489 0.335098 0.330284 0.00000 1.24548382e-01 2.57525277e-01 -5.80490885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3166 0.6546 -1.4755 1.6449 -57.2176 -66.3433 -70.5962 -3.1643 -7.1366 -3.5470 7.5015 -1.6243 -5.8772 -3.1643 -7.1366 -3.5470 53.3343 28.6180 54.2405 5.2527 1.3772 10.0347 2.5459 4.8914 19.5952 2.0780 -724.7900 -696.9852 -585.7039 -25.5594 -23.6107 -12.3871 -109.7680 -20.1916 -105.2825 -260.1479 -238.0264 -204.6212 -34.4057 0.0914 -11.1920 0 -378.7367078 5.384E-9 2.657E-5 5.5771498,-1.2076315,-4.3695183,-2.3526032,-5.3058804,-2.637087 C01 [X(C6H12Br1N1O1)] 0.1245484 0.2575253 -0.5804909 @ -0.000003124 0.000003460 0.000054715 0.000035277 0.000008800 -0.000011339 0.000000828 0.000033670 0.000011879 0.000006134 0.000048146 -0.000048371 -0.000003846 -0.000019665 0.000012601 -0.000038669 0.000054700 0.000006754 -0.000083378 -0.000086318 0.000004505 -0.000006092 -0.000024793 -0.000023585 0.000038623 0.000004160 -0.000008514 -0.000008228 -0.000016433 0.000021686 0.000018816 0.000000783 0.000016993 -0.000006503 0.000012495 0.000007209 0.000004983 0.000005868 -0.000015694 0.000025590 0.000010310 -0.000022924 0.000028454 -0.000018632 0.000013677 -0.000015358 0.000002676 -0.000024780 0.000012710 0.000029766 -0.000029665 0.000015065 -0.000011106 0.000002744 -0.000007161 0.000017676 0.000020108 -0.000016493 -0.000011783 -0.000013738 0.000002374 -0.000043780 0.000025738 181.97429999999991 AuxInfo=1/0/N:8,9,5,6,7,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:21BrO1NCCCC3CCHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000010535 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.97429999999991 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:21BrO1NCCCC3CCHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19324.inp" -scrdir="/scratch/" chk=000010535-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 000010535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 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 (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| 0.000232 0.000059 0.042093 0.014344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.609869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.9739065680 115 259 115 35 35 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 21 21 21 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 0 181.97429999999991 AuxInfo=1/0/N:8,9,5,6,7,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:21BrO1NCCCC3CCHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190156 0.000000 3.115294 2.317986 0.000000 2.116356 2.437609 2.521097 0.000000 2.928174 3.254306 3.303270 1.554872 0.000000 2.955750 2.857438 3.738314 1.543793 2.618977 0.000000 3.016237 1.270056 1.374138 1.556355 2.547501 2.544234 0.000000 4.401408 3.236316 4.081235 2.595929 1.549474 3.169455 3.115889 0.000000 3.440464 4.331298 5.068168 2.614492 3.104747 1.539786 3.958830 3.651083 0.000000 3.025874 3.614890 3.036164 2.177840 1.105677 3.545657 2.744991 2.185188 4.118253 0.000000 2.966515 4.234345 4.213162 2.170564 1.104384 2.866750 3.492286 2.185915 2.776846 1.774061 0.000000 3.023008 3.070157 3.802262 2.163478 3.541990 1.105522 2.774920 4.193392 2.181374 4.329267 3.814319 0.000000 3.938495 2.449707 3.998528 2.130080 2.930829 1.107194 2.646855 2.918534 2.187152 3.891143 3.368857 1.765240 0.000000 4.783396 3.497519 4.757842 2.900934 2.209870 2.895893 3.585314 1.104229 3.141681 3.112781 2.535831 3.956204 2.451313 0.000000 5.099283 4.242836 4.866289 3.536807 2.178913 4.183223 4.077318 1.104908 4.434250 2.483174 2.521143 5.234888 3.979446 1.785600 0.000000 4.797212 2.603731 3.698088 2.856121 2.210558 3.504947 2.782030 1.102798 4.337458 2.577545 3.114092 4.381875 3.046496 1.782095 1.791566 0.000000 4.355003 4.890776 5.888875 3.547532 4.142511 2.175355 4.718443 4.479845 1.104834 5.183368 3.847798 2.478698 2.532516 3.779260 5.274020 5.089121 0.000000 3.978083 4.628280 5.445726 2.934196 2.846612 2.207793 4.311471 3.118056 1.104865 3.898134 2.346662 3.112892 2.541450 2.506002 3.710352 3.980098 1.780946 0.000000 2.961357 4.966049 5.237635 2.890705 3.390312 2.198470 4.343745 4.290114 1.104373 4.239538 2.851340 2.572250 3.112968 3.973779 4.981064 5.039711 1.785562 1.790105 0.000000 4.100296 2.541613 1.019974 3.447592 4.164434 4.547612 2.061359 4.716212 5.957383 3.842745 5.140086 4.537955 4.644660 5.405500 5.467341 4.127781 6.715809 6.330804 6.195990 0.000000 2.559967 3.232856 1.020506 2.701841 3.414036 4.023383 2.094157 4.495032 5.172569 2.989174 4.143060 4.056745 4.518578 5.214482 5.189346 4.315966 6.061801 5.577320 5.126609 1.769377 0.000000 C6H12BrNO 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 0 181.97429999999991 AuxInfo=1/0/N:8,9,5,6,7,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:21BrO1NCCCC3CCHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2503913 0.9194992 0.7047564 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= 3003 NPrTT= 14575 LenC2= 2951 LenP2D= 10648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.90D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 115 115 115 115 115 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -378.470873724897 -378.073489482747 0.397384242150 -378.492658022581 -0.419168539833 -378.723650498524 -0.230992475943 -378.730743145185 -0.007092646661 -378.736354053751 -0.005610908566 -378.736607906748 -0.000253852997 -378.736629440813 -0.000021534066 -378.736632935510 -0.000003494697 -378.736633645148 -0.000000709638 -378.736633698175 -0.000000053028 -378.736633700550 -0.000000002374 -378.736633700648 -0.000000000098 -378.736633700662 -0.000000000014 -378.736633700659 0.000000000003 -378.736633701 15 3.679215815319e+02 -1.786983820714e+03 5.853516989139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=23283607. IVT= 60069 IEndB= 60069 NGot= 2818572288 MDV= 2796264435 LenX= 2796264435 LenY= 2796250769 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571959 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23281244. 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 4.24D-15 1.52D-09 XBig12= 1.95D+02 7.68D+00. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.24D-15 1.52D-09 XBig12= 9.37D+01 2.30D+00. 63 vectors produced by pass 2 Test12= 4.24D-15 1.52D-09 XBig12= 2.82D-01 5.52D-02. 63 vectors produced by pass 3 Test12= 4.24D-15 1.52D-09 XBig12= 1.07D-04 9.86D-04. 30 vectors produced by pass 4 Test12= 4.24D-15 1.52D-09 XBig12= 6.46D-09 7.51D-06. 3 vectors produced by pass 5 Test12= 4.24D-15 1.52D-09 XBig12= 2.49D-13 5.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.050 -3.269 91.466 5.150 -2.339 73.145 220.909 -10.260 134.431 30.608 -5.610 119.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452S 2017-04-17T01:04:21.000+02:00 -18.74736 -14.03189 -10.01957 -9.98417 -9.91629 -9.90741 -9.89142 -9.88844 -0.95971 -0.84013 -0.77192 -0.70673 -0.68637 -0.63479 -0.57228 -0.56438 -0.51530 -0.48415 -0.44112 -0.42553 -0.41059 -0.37834 -0.36929 -0.36143 -0.35227 -0.33486 -0.32564 -0.32250 -0.30889 -0.29673 -0.28973 -0.25710 -0.24857 -0.23781 -0.21347 -0.07923 -0.03116 0.02401 0.03909 0.04649 0.06915 0.08685 0.10815 0.11889 0.12316 0.12930 0.13619 0.14505 0.15327 0.15777 0.16536 0.17043 0.18380 0.18856 0.21263 0.21633 0.21740 0.24573 0.26322 0.27458 0.29623 0.29875 0.30882 0.31763 0.32655 0.33687 0.36384 0.38159 0.39225 0.40360 0.42246 0.43735 0.45053 0.46366 0.47250 0.47681 0.49350 0.50934 0.53521 0.56080 0.57443 0.61925 0.68540 0.76018 0.78457 0.80610 0.86417 0.89754 0.91276 0.93664 0.97082 0.98461 0.99808 1.04538 1.08454 1.10284 1.10644 1.11763 1.12616 1.15702 1.19041 1.21470 1.28519 1.34480 1.43269 1.71608 7.10382 22.39032 22.53730 22.57349 22.60551 22.64840 22.65839 31.45384 41.55748 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 Br O N C C C C C C H H H H H H H H H H H H -0.080229 -0.262850 -0.597351 -0.207814 -0.356789 -0.393365 0.259522 -0.694555 -0.693195 0.231204 0.246923 0.243843 0.261429 0.224350 0.217461 0.255155 0.223092 0.218316 0.239501 0.335080 0.330272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O N C C C C C C -0.080229 -0.262850 0.068001 -0.207814 0.121337 0.111907 0.259522 0.002411 -0.012286 0.00000 1.53520019e-01 -1.65099326e-01 6.06529060e-01 1.12049964e+02 -3.26876967e+00 9.14657311e+01 5.15001621e+00 -2.33864728e+00 7.31453618e+01 -15.9119 -8.1955 -0.0004 -0.0003 0.0004 10.7603 32.9301 107.9257 116.8177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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