Gaussian 09 GINC-KIMIK2027 CBGUSER 000233110 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.02319999999986 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24BrO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3662.inp" -scrdir="/scratch/" chk=000233110.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 11 11 12 12 13 13 14 14 15 8 10 6 10 16 8 10 20 7 8 9 11 12 17 18 19 13 21 14 22 15 23 15 24 1.9103 1.2021 1.2052 1.4945 1.4101 1.0111 1.417 1.441 1.017 1.5196 1.5734 1.5261 1.4057 1.4005 1.0984 1.0979 1.101 1.3957 1.0955 1.3996 1.0904 1.3975 1.0917 1.395 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 8 8 10 4 4 4 7 7 8 6 6 11 2 2 5 6 6 6 17 17 18 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 16 16 10 20 20 7 8 9 8 9 9 11 12 12 5 6 6 17 18 19 18 19 19 4 5 5 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 112.961 121.4013 122.7483 112.5236 124.7306 122.72 112.5074 101.6802 111.2908 110.1584 111.1377 109.669 118.4589 121.9553 119.5718 124.7558 128.7509 106.4861 111.5674 112.4352 111.1962 107.5469 106.7395 107.0561 127.6631 126.0831 106.2475 120.4996 120.1057 119.3865 120.317 120.9876 118.6923 119.0473 120.0329 120.9195 119.2255 119.8777 120.8967 119.3037 119.3597 121.3365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 16 16 16 6 6 16 16 10 10 20 20 8 8 20 20 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 24 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 12 11 12 11 12 2 5 2 5 2 5 17 18 19 17 18 19 17 18 19 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 13 120.7574 2.9448 -113.7631 -77.9926 164.1949 47.487 177.5101 -3.3617 16.549 -164.3228 178.5531 -0.5431 -3.2556 177.6482 -178.4864 2.3676 3.2805 -175.8656 -164.015 17.355 -51.3368 130.0333 70.4222 -108.2077 179.5841 -1.368 60.0925 -120.8596 -62.5342 116.5137 -70.9278 49.9983 170.0293 55.3105 176.2367 -63.7323 177.3543 -61.7196 58.3114 -178.2479 2.7973 0.4156 -178.5393 178.1857 -2.4605 -0.4294 178.9244 -0.019 -179.8172 178.9433 -0.855 0.0476 179.8844 -179.3209 0.5159 179.7206 -0.3729 -0.483 179.4235 -179.7344 0.3591 0.4306 -179.4759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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 24 24 24 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= 5778 NPrTT= 29488 LenC2= 5460 LenP2D= 18895. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 7.23D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00347 0.00525 0.00619 0.01260 0.01301 0.01532 0.02016 0.02086 0.02110 0.02115 0.02132 0.02136 0.02141 0.02165 0.02670 0.04462 0.05142 0.05624 0.05666 0.07142 0.08368 0.12870 0.14840 0.15704 0.15813 0.15905 0.16001 0.16008 0.16012 0.16021 0.16391 0.18192 0.18524 0.22003 0.22911 0.23724 0.23898 0.24887 0.25000 0.25183 0.25805 0.27205 0.29429 0.31017 0.32746 0.33622 0.33887 0.34072 0.34230 0.34628 0.34672 0.35149 0.37323 0.41078 0.41715 0.42041 0.42557 0.44960 0.45536 0.46023 0.46261 0.46513 0.48584 0.82665 1.02246 RFO step: Lambda=-1.72924888D-08. 1 2 3 0.00144390 0.00000105 0.00000000 0.00000068 0.00000015 0.00000015 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 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 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 3.70995 2.36542 2.36558 2.78863 2.62536 1.92451 2.63455 2.70958 1.92832 2.91504 2.96706 2.93329 2.68132 2.67385 2.08680 2.08586 2.08246 2.66626 2.06808 2.67164 2.06805 2.66554 2.06658 2.66112 2.06671 1.99602 2.16538 2.11292 1.97928 2.17566 2.12755 1.97473 1.76227 1.94565 1.91167 1.95046 1.90929 2.08876 2.12014 2.07422 2.22567 2.20545 1.85201 1.92346 1.92592 1.92643 1.90396 1.89307 1.89028 2.24937 2.19981 1.83397 2.10927 2.09736 2.07606 2.11116 2.09572 2.07620 2.07853 2.10015 2.10448 2.07689 2.10079 2.10549 2.08329 2.08384 2.11604 2.02809 -0.01305 -2.03917 -1.25530 2.98674 0.96062 3.11739 -0.01448 0.11289 -3.01897 3.08175 -0.04939 -0.02030 3.13175 -3.09101 0.04122 0.01227 -3.13869 -3.11347 0.01557 -1.16236 1.96669 0.95633 -2.19781 -3.09511 0.03618 1.10111 -2.05079 -1.04223 2.08906 -1.21244 0.89140 2.98012 1.01663 3.12047 -1.07400 3.13670 -1.04265 1.04607 -3.13541 0.04045 0.01839 -3.08893 3.13075 -0.02670 -0.02328 3.10245 0.00026 -3.13460 3.10800 -0.02687 0.00938 -3.13770 -3.11653 0.01958 3.13308 -0.01470 -0.01526 3.12015 -3.13784 0.00994 0.00926 -3.12615 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00009 -0.00003 -0.00001 0.00002 -0.00001 -0.00006 0.00001 0.00001 0.00013 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00008 0.00001 0.00003 -0.00008 0.00005 0.00002 -0.00002 0.00014 -0.00012 0.00009 -0.00014 0.00012 -0.00006 -0.00006 0.00005 -0.00002 -0.00003 0.00011 -0.00007 -0.00008 0.00004 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00006 -0.00009 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00015 0.00027 -0.00036 -0.00022 -0.00010 -0.00014 -0.00010 0.00023 0.00027 0.00012 0.00011 -0.00008 -0.00009 0.00003 -0.00001 0.00021 0.00017 -0.00122 -0.00143 -0.00130 -0.00152 -0.00150 -0.00172 -0.00016 -0.00015 -0.00013 -0.00011 -0.00007 -0.00006 -0.00105 -0.00097 -0.00111 -0.00083 -0.00075 -0.00090 -0.00102 -0.00094 -0.00108 -0.00019 -0.00037 0.00002 -0.00016 0.00018 0.00018 -0.00003 -0.00003 0.00000 0.00001 0.00018 0.00019 0.00003 0.00008 0.00003 0.00008 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00009 -0.00005 0.00007 -0.00003 -0.00003 0.00001 0.00004 -0.00001 0.00005 -0.00005 -0.00001 -0.00003 -0.00010 0.00004 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00006 -0.00002 -0.00005 -0.00005 0.00004 0.00000 -0.00013 0.00004 -0.00002 0.00004 0.00014 -0.00008 0.00004 -0.00008 0.00003 0.00000 -0.00002 0.00003 0.00004 0.00002 -0.00004 0.00000 0.00006 -0.00008 -0.00009 0.00004 0.00005 -0.00003 0.00006 -0.00003 -0.00001 -0.00011 0.00013 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00037 0.00035 0.00043 -0.00065 -0.00067 -0.00059 -0.00038 -0.00036 0.00061 0.00062 -0.00008 0.00000 -0.00010 -0.00001 0.00023 0.00021 0.00024 0.00023 -0.00020 -0.00072 -0.00020 -0.00072 -0.00018 -0.00070 -0.00012 -0.00020 0.00000 -0.00008 -0.00015 -0.00023 -0.00036 -0.00033 -0.00044 -0.00044 -0.00041 -0.00052 -0.00035 -0.00031 -0.00043 -0.00041 -0.00030 0.00010 0.00021 0.00037 0.00053 -0.00015 0.00001 -0.00003 0.00005 -0.00014 -0.00007 0.00013 -0.00005 -0.00003 -0.00021 0.00004 0.00001 -0.00003 -0.00007 -0.00009 -0.00006 0.00009 0.00012 0.00005 -0.00001 0.00006 -0.00002 0.00002 0.00001 0.00004 -0.00010 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00006 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00010 -0.00004 -0.00001 -0.00004 0.00006 -0.00011 0.00001 0.00012 -0.00007 0.00023 -0.00022 0.00017 -0.00014 -0.00003 0.00005 -0.00004 -0.00001 0.00015 -0.00005 -0.00011 0.00004 0.00009 -0.00012 -0.00009 0.00004 0.00005 0.00001 0.00011 -0.00012 0.00003 -0.00011 0.00009 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00038 0.00051 0.00070 -0.00101 -0.00089 -0.00069 -0.00052 -0.00046 0.00083 0.00089 0.00003 0.00011 -0.00017 -0.00010 0.00026 0.00020 0.00046 0.00040 -0.00142 -0.00215 -0.00151 -0.00224 -0.00168 -0.00242 -0.00028 -0.00035 -0.00013 -0.00020 -0.00022 -0.00029 -0.00141 -0.00130 -0.00155 -0.00127 -0.00116 -0.00141 -0.00137 -0.00125 -0.00151 -0.00060 -0.00067 0.00011 0.00005 0.00055 0.00070 -0.00018 -0.00002 -0.00002 0.00005 0.00004 0.00012 0.00016 0.00002 0.00000 -0.00013 0.00006 0.00000 -0.00001 -0.00008 -0.00013 -0.00006 0.00000 0.00007 3.71000 2.36541 2.36564 2.78861 2.62538 1.92452 2.63459 2.70947 1.92832 2.91502 2.96709 2.93329 2.68129 2.67391 2.08677 2.08586 2.08247 2.66629 2.06807 2.67163 2.06804 2.66555 2.06657 2.66116 2.06671 1.99598 2.16527 2.11289 1.97926 2.17562 2.12761 1.97462 1.76228 1.94577 1.91160 1.95069 1.90907 2.08892 2.12000 2.07419 2.22571 2.20541 1.85201 1.92361 1.92587 1.92631 1.90400 1.89317 1.89016 2.24928 2.19984 1.83402 2.10927 2.09748 2.07594 2.11118 2.09560 2.07629 2.07856 2.10012 2.10449 2.07689 2.10079 2.10549 2.08331 2.08385 2.11601 2.02847 -0.01255 -2.03847 -1.25632 2.98585 0.95993 3.11687 -0.01494 0.11372 -3.01808 3.08178 -0.04928 -0.02047 3.13165 -3.09075 0.04142 0.01273 -3.13829 -3.11489 0.01342 -1.16387 1.96444 0.95465 -2.20022 -3.09538 0.03584 1.10098 -2.05099 -1.04245 2.08877 -1.21385 0.89011 2.97857 1.01535 3.11931 -1.07541 3.13533 -1.04390 1.04457 -3.13602 0.03978 0.01850 -3.08888 3.13130 -0.02600 -0.02346 3.10242 0.00024 -3.13455 3.10804 -0.02675 0.00953 -3.13768 -3.11652 0.01945 3.13314 -0.01470 -0.01527 3.12008 -3.13797 0.00988 0.00926 -3.12608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.005824 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.148446e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 11 11 12 12 13 13 14 14 15 8 10 6 10 16 8 10 20 7 8 9 11 12 17 18 19 13 21 14 22 15 23 15 24 1.9632 1.2517 1.2518 1.4757 1.3893 1.0184 1.3941 1.4338 1.0204 1.5426 1.5701 1.5522 1.4189 1.4149 1.1043 1.1038 1.102 1.4109 1.0944 1.4138 1.0944 1.4105 1.0936 1.4082 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 8 8 10 4 4 4 7 7 8 6 6 11 2 2 5 6 6 6 17 17 18 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 16 16 16 6 6 16 16 10 10 20 20 8 8 20 20 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 12 11 12 11 12 2 5 2 5 2 5 17 18 19 17 18 19 17 18 19 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 116.2008 -0.748 -116.8361 -71.9236 171.1275 55.0394 178.6131 -0.8294 6.4681 -172.9744 176.571 -2.8297 -1.1632 179.4361 -177.1015 2.3617 0.7031 -179.8336 -178.3889 0.8923 -66.5984 112.6828 54.7938 -125.925 -177.3366 2.0731 63.0887 -117.5015 -59.7155 119.6943 -69.4677 51.0736 170.7485 58.2483 178.7897 -61.5355 179.7195 -59.7392 59.9357 -179.646 2.3176 1.0538 -176.9825 179.379 -1.53 -1.334 177.7571 0.0151 -179.5995 178.0751 -1.5396 0.5372 -179.7771 -178.5638 1.1219 179.5122 -0.8421 -0.8741 178.7716 -179.7848 0.5697 0.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.02319999999986 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24BrO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.011733 0.000000 8.820544 4.626048 0.000000 6.963173 3.559996 2.348992 0.000000 7.840978 2.322703 2.361050 2.280781 0.000000 6.216605 2.507666 3.588552 1.494545 2.397709 0.000000 4.698022 3.114492 4.617905 2.506328 3.480778 1.519614 0.000000 6.920160 1.202066 3.530755 2.379388 1.417007 1.573429 2.536310 0.000000 6.878828 3.124761 4.527110 2.493800 3.442518 1.526113 2.512138 2.533998 0.000000 7.914589 3.524283 1.205187 1.410132 1.440987 2.422072 3.524033 2.376699 3.456790 0.000000 4.170152 3.001561 5.777996 3.786935 4.204126 2.514196 1.405728 2.981684 3.143430 4.628830 0.000000 4.173904 4.417562 4.849071 2.865685 4.319117 2.554124 1.400538 3.702569 3.521088 3.973118 2.425039 0.000000 2.866306 4.252721 6.896369 4.926879 5.450820 3.807676 2.432203 4.309564 4.409848 5.808177 1.395706 2.805336 0.000000 2.865044 5.352213 6.138249 4.258759 5.542382 3.835627 2.428885 4.839966 4.689043 5.300517 2.800848 1.399635 2.434538 0.000000 1.910306 5.270326 7.035324 5.098833 6.005289 4.306498 2.787728 5.068949 5.033066 6.073018 2.407326 2.410736 1.397537 1.395011 0.000000 7.182120 4.494959 2.707908 1.011097 3.236240 2.197878 2.997914 3.339626 2.782330 2.133856 4.357634 3.018727 5.389826 4.376167 5.379942 0.000000 6.692231 4.146627 5.035042 2.857707 4.333869 2.183541 2.746669 3.508749 1.098387 4.065824 3.471826 3.403315 4.528933 4.477532 4.933530 2.776178 0.000000 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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 1.21292 0.78922 0.95778 1.33677 1.37728 0.17861 0.53100 0.53310 0.00922 0.01945 0.02803 1.13243 0.85921 0.97380 0.83149 1.19096 1.14685 1.07788 0.38999 0.38375 0.18935 1.13244 0.85925 0.97447 0.81816 1.11623 1.12650 1.17514 0.31083 0.36367 0.30965 1.15914 0.83118 0.81547 0.74912 1.05085 1.08388 0.98008 0.27905 0.31118 0.17765 1.15919 0.83109 0.83006 0.72182 1.05788 1.07914 0.97569 0.28896 0.35560 0.13075 1.17435 0.81383 0.72842 0.60905 0.88914 0.90197 0.77869 0.03603 0.05420 -0.00453 1.17435 0.81388 0.75365 0.38594 0.87905 0.79632 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-2.5325 -21.9425 -15.7365 19.0273 -4840.1350 -475.0849 -822.5970 -101.0980 262.2717 -141.2329 -46.7435 107.5032 -55.5149 -855.7949 -989.6345 -220.1288 -72.0483 47.7183 0.6060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.02319999999986 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24BrO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.117373 0.000000 8.848569 4.715566 0.000000 7.056448 3.571588 2.383348 0.000000 7.847189 2.374060 2.394784 2.241076 0.000000 6.329987 2.522406 3.622885 1.475680 2.371464 0.000000 4.787597 3.130555 4.636446 2.519235 3.438047 1.542572 0.000000 7.014324 1.251724 3.559389 2.350469 1.394145 1.570102 2.542468 0.000000 7.038583 3.109191 4.608647 2.502870 3.463177 1.552228 2.561981 2.548178 0.000000 7.931199 3.571638 1.251811 1.389279 1.433846 2.408153 3.499743 2.363812 3.491109 0.000000 4.245618 3.185241 5.916187 3.832270 4.338608 2.561275 1.418895 3.151694 3.082747 4.722836 0.000000 4.246303 4.331310 4.706074 2.865360 4.099766 2.580857 1.414938 3.591415 3.706288 3.808526 2.439754 0.000000 2.925686 4.408489 7.003819 4.979723 5.546598 3.867307 2.461152 4.449299 4.410950 5.876616 1.410924 2.825285 0.000000 2.924245 5.305848 6.013547 4.278238 5.365415 3.883181 2.461502 4.777239 4.871264 5.169597 2.827069 1.413771 2.456219 0.000000 1.963221 5.322613 7.030922 5.141140 5.966269 4.366846 2.824407 5.109721 5.137542 6.047004 2.432195 2.431461 1.410544 1.408206 0.000000 7.234573 4.534265 2.704405 1.018409 3.210769 2.213245 3.002752 3.340072 2.870031 2.104106 4.351448 3.051492 5.387562 4.399253 5.388934 0.000000 6.877820 4.141504 5.077376 2.842849 4.330292 2.193842 2.800127 3.516254 1.104285 4.065359 3.354351 3.679614 4.492587 4.741746 5.061028 2.830922 0.000000 8.119299 3.376879 4.376892 2.702406 3.406883 2.195274 3.518130 2.785396 1.103792 3.399368 4.116956 4.593387 5.478781 5.849114 6.200179 3.046880 1.798624 0.000000 6.914369 2.881888 5.500362 3.447430 3.971893 2.194301 2.827928 2.786744 1.101991 4.320088 2.810439 4.152395 4.111334 5.130307 5.095010 3.917355 1.790165 1.787962 0.000000 8.551731 2.741138 2.713522 3.213100 1.020424 3.364656 4.350798 2.145426 4.379465 2.154883 5.137096 4.974780 6.295365 6.168023 6.731446 4.141136 5.299243 4.215544 4.789587 0.000000 5.089442 2.717468 6.235408 4.204414 4.382994 2.761285 2.184426 3.034067 2.907562 4.991771 1.094379 3.435656 2.164060 3.920885 3.419651 4.820083 3.381162 3.840699 2.279754 5.105077 0.000000 5.090695 4.772776 4.001240 2.477190 3.958218 2.793381 2.179837 3.810817 3.995723 3.323540 3.435855 1.094366 3.919330 2.166695 3.418956 2.462496 3.931070 4.702527 4.671015 4.817486 4.347491 0.000000 3.028963 4.892178 7.982083 5.958779 6.355951 4.738910 3.451769 5.168769 5.098909 6.822184 2.178295 3.918792 1.093585 3.446393 2.180592 6.400712 5.206923 6.148071 4.593251 7.042473 2.493048 5.012712 0.000000 3.028523 6.275390 6.393981 4.898307 6.074874 4.760766 3.451535 5.663743 5.791412 5.719163 3.920707 2.181312 3.447253 1.093657 2.179157 4.880391 5.581379 6.723018 6.144289 6.841168 5.014415 2.496610 4.350015 0.000000 1.1490457 0.1833197 0.1722204 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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5778 NPrTT= 29488 LenC2= 5455 LenP2D= 18846. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 8.14D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -658.676765951595 -658.515423678565 0.161342273030 -658.897303175276 -0.381879496711 -658.974820023296 -0.077516848020 -659.002101291205 -0.027281267909 -659.005328908285 -0.003227617080 -659.005661280905 -0.000332372621 -659.005691118125 -0.000029837219 -659.005694635944 -0.000003517819 -659.005695184072 -0.000000548128 -659.005695231628 -0.000000047556 -659.005695239005 -0.000000007376 -659.005695240442 -0.000000001437 -659.005695240608 -0.000000000166 -659.005695240624 -0.000000000016 -659.005695241 15 6.476491814537e+02 -3.391855613681e+03 1.155232836632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.06560983e-02 -1.00583774e+00 1.11399095e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019254426 0.004366618 -0.000244187 0.015345836 0.002337842 -0.074269658 -0.045560682 0.023163866 0.047804153 -0.003497967 0.007039412 -0.025719680 0.017189476 -0.014785200 0.008964259 -0.011386906 0.009755430 0.011213252 -0.005491533 -0.000103221 -0.003305649 -0.026244072 0.003882105 0.073504991 -0.000754909 -0.014152087 -0.007307889 0.045061477 -0.023378979 -0.040353512 -0.003361662 -0.003479716 -0.008778003 -0.003174424 -0.000610114 0.006845777 0.004091944 0.000228284 -0.009602100 0.003279029 0.001262660 0.010205965 -0.001118106 -0.000210033 -0.000455833 -0.002553495 -0.001115347 0.007375381 0.003224741 -0.000554669 0.004135697 -0.005263585 0.001652517 0.000577943 0.001602344 0.001580591 -0.001945457 -0.002076198 0.001396482 -0.000940705 0.000619614 0.000266051 0.000788295 -0.002247711 0.000739937 0.001356614 0.001415610 0.000327739 -0.000846364 0.001646753 0.000389833 0.000996709 0.074269658 0.018202974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.017517324823 -659.017545874174 -0.000028549351 -659.017545759893 0.000000114281 -659.017545976007 -0.000000216114 -659.017546021956 -0.000000045949 -659.017546027854 -0.000000005898 -659.017546028116 -0.000000000262 -659.017546028128 -0.000000000012 -659.017546028142 -0.000000000014 -659.017546028 9 6.470683633215e+02 -3.377221862832e+03 1.148212505935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 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 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 -18.776216 -18.763390 -14.066665 -14.052680 -10.057830 -10.039868 -9.998188 -9.974991 -9.944722 -9.934165 -9.933227 -9.932779 -9.929930 -9.920209 -1.004114 -0.979063 -0.916366 -0.850922 -0.813443 -0.766382 -0.732591 -0.703025 -0.676158 -0.635062 -0.614136 -0.582885 -0.574800 -0.546494 -0.500225 -0.480086 -0.477185 -0.441756 -0.436039 -0.428547 -0.414221 -0.402472 -0.395612 -0.386970 -0.381696 -0.374983 -0.361597 -0.355200 -0.352871 -0.330884 -0.330310 -0.286967 -0.265202 -0.262068 -0.256719 -0.250978 -0.246227 -0.235187 -0.225905 -0.078688 -0.063024 -0.057256 -0.053952 -0.007501 0.032668 0.039297 0.045865 0.053882 0.057669 0.072922 0.078498 0.086525 0.094891 0.107550 0.125669 0.133530 0.139065 0.146296 0.150681 0.162048 0.166319 0.176547 0.191886 0.194744 0.209558 0.211295 0.224390 0.244241 0.248876 0.256416 0.272939 0.283230 0.295124 0.306758 0.311107 0.325207 0.331252 0.335881 0.337262 0.344288 0.349966 0.363823 0.368962 0.380119 0.397240 0.399364 0.402559 0.411434 0.420669 0.431641 0.444423 0.447517 0.452221 0.467555 0.471433 0.492376 0.503675 0.509668 0.521510 0.544202 0.559158 0.576322 0.593475 0.614918 0.631898 0.649694 0.672943 0.688911 0.717961 0.734952 0.767968 0.770738 0.775266 0.790668 0.805323 0.835483 0.855984 0.858574 0.879463 0.903101 0.912127 0.923592 0.961906 0.967501 1.000420 1.020333 1.054108 1.071960 1.099685 1.141002 1.150177 1.187825 1.201292 1.244917 1.321563 1.415002 1.446704 1.487499 1.622854 1.688789 7.468115 22.268079 22.367571 22.433787 22.519854 22.547766 22.581223 22.615781 22.660957 22.682535 22.759518 31.429456 31.494909 41.515640 41.530812 29.117072 29.117646 22.043442 22.044708 15.959208 15.956526 15.958514 15.957345 15.954651 15.954759 15.954595 15.954608 15.954297 15.955902 2.235585 2.629861 2.270295 2.035227 1.422192 1.118090 1.378736 1.615278 1.493978 1.555296 1.704955 1.664040 1.476939 1.529833 1.310312 1.425665 1.540060 1.299278 1.290769 1.457352 1.321188 1.436488 1.902721 1.870114 1.640835 1.625342 1.299536 1.313333 1.222382 1.370798 1.393157 0.941339 2.126095 0.766237 2.075459 1.329441 2.018150 2.031903 1.512651 2.006976 1.403630 1.734933 1.436742 2.331376 1.471693 0.309425 0.468834 0.394436 1.340583 1.581224 1.490485 1.442268 1.412925 1.264552 1.713354 1.592726 1.308434 1.403309 1.389095 1.252294 1.448140 1.440183 1.459760 1.071438 1.105559 2.081502 1.700046 1.332733 1.925545 1.397642 1.348149 1.391252 1.341675 1.786986 1.781353 1.578154 1.487729 1.710425 1.700958 1.481750 2.293008 2.450097 2.117952 2.217611 1.893052 1.651099 1.772343 1.925984 1.950694 1.895500 1.871100 1.632973 1.973997 2.447367 2.435662 1.875468 2.016548 2.628881 1.949737 2.131499 2.168440 2.213776 3.203127 2.625277 2.162220 2.215912 2.346928 2.369583 2.223876 2.098409 2.496357 2.580776 2.734332 2.577321 2.626076 2.762089 2.804191 2.706554 2.859227 2.864743 2.831024 3.012252 2.925022 3.054731 2.893051 2.992854 2.997376 2.669894 2.615317 3.014243 2.566404 2.876193 2.638844 2.734564 2.880273 3.318998 3.769129 3.530723 5.109057 5.181903 3.361215 57.403885 57.396579 57.399110 57.400209 57.407631 57.399684 57.399870 57.394140 57.397677 57.382712 80.073066 80.076019 105.846785 105.842612 6.470683633215D+02 PT1699.800S 2017-12-14T20:28:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O N N C C C C C C C C C C H H H H H H H H H 0.026628 -0.175726 -0.186342 -0.437587 -0.430171 0.018842 0.494675 0.182522 -0.713325 0.163313 -0.355933 -0.405207 -0.205254 -0.172324 -0.239814 0.320558 0.235682 0.241530 0.253051 0.349506 0.279388 0.248720 0.253905 0.253364 0.00000 -10.03987 -9.99819 -9.97499 -9.94472 -9.93416 -9.93323 -9.93278 -9.92993 -9.92021 -1.00411 -0.97906 -0.91637 -0.85092 -0.81344 -0.76638 -0.73259 -0.70303 -0.67616 -0.63506 -0.61414 -0.58289 -0.57480 -0.54649 -0.50023 -0.48009 -0.47719 -0.44176 -0.43604 -0.42855 -0.41422 -0.40247 -0.39561 -0.38697 -0.38170 -0.37498 -0.36160 -0.35520 -0.35287 -0.33088 -0.33031 -0.28697 -0.26520 -0.26207 -0.25672 -0.25098 -0.24623 -0.23519 -0.22590 -0.07869 -0.06302 -0.05726 -0.05395 -0.00750 0.03267 0.03930 0.04586 0.05388 0.05767 0.07292 0.07850 0.08652 0.09489 0.10755 0.12567 0.13353 0.13907 0.14630 0.15068 0.16205 0.16632 0.17655 0.19189 0.19474 0.20956 0.21129 0.22439 0.24424 0.24888 0.25642 0.27294 0.28323 0.29512 0.30676 0.31111 0.32521 0.33125 0.33588 0.33726 0.34429 0.34997 0.36382 0.36896 0.38012 0.39724 0.39936 0.40256 0.41143 0.42067 0.43164 0.44442 0.44752 0.45222 0.46755 0.47143 0.49238 0.50368 0.50967 0.52151 0.54420 0.55916 0.57632 0.59348 0.61492 0.63190 0.64969 0.67294 0.68891 0.71796 0.73495 0.76797 0.77074 0.77527 0.79067 0.80532 0.83548 0.85598 0.85857 0.87946 0.90310 0.91213 0.92359 0.96191 0.96750 1.00042 1.02033 1.05411 1.07196 1.09969 1.14100 1.15018 1.18783 1.20129 1.24492 1.32156 1.41500 1.44670 1.48750 1.62285 1.68879 7.46811 22.26808 22.36757 22.43379 22.51985 22.54777 22.58122 22.61578 22.66096 22.68254 22.75952 31.42946 31.49491 41.51564 41.53081 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 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 -18.77622 -18.76339 -14.06666 -14.05268 -10.05783 -10.03987 -9.99819 -9.97499 -9.94472 -9.93416 -9.93323 -9.93278 -9.92993 -9.92021 -1.00411 -0.97906 -0.91637 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-0.10473 0.36159 0.01245 -1.10980 0.33116 -1.94243 -0.44144 -0.49011 0.10248 0.62245 0.61834 0.40492 -0.49977 0.08060 -0.54266 0.11965 -0.75843 0.09787 0.93726 0.64961 -0.17551 -0.22783 -2.30685 0.81637 1.09435 0.75866 -0.42536 1.47106 -1.72893 -0.52887 0.29600 0.37332 -0.79372 -0.25512 0.65292 -0.14666 0.22172 -0.15247 -0.15410 0.45627 0.29221 0.15343 -1.26644 0.91443 -1.81681 0.63726 -0.15143 -0.41115 0.40446 -0.40979 -1.32795 -0.82145 -2.02692 -1.78269 2.31115 0.27866 -1.69032 1.80452 0.14165 -0.04473 -0.76552 -0.07044 -0.00144 0.04663 -0.07794 0.12769 -0.05340 -0.02096 -0.04553 0.04730 0.09521 0.02816 -0.00482 0.00735 -0.01041 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.21440 0.78397 0.95040 1.33466 1.37371 0.19194 0.53456 0.54158 0.00913 0.02053 0.02773 1.13253 0.85914 0.97764 0.85343 1.17304 1.16203 1.03858 0.40199 0.40086 0.21084 1.13253 0.85917 0.97776 0.84132 1.09470 1.15104 1.13360 0.33239 0.38864 0.31221 1.15910 0.83119 0.81413 0.74351 1.06610 1.07483 0.98893 0.28247 0.29999 0.17439 1.15917 0.83108 0.83131 0.71309 1.06866 1.07291 0.98042 0.29790 0.32933 0.11327 1.17438 0.81385 0.72835 0.60198 0.88242 0.90218 0.77469 0.03423 0.06801 -0.01795 1.17439 0.81390 0.75237 0.41695 0.86740 0.80089 0.91690 -0.16187 0.15450 -0.21101 1.17456 0.81404 0.78992 0.24931 0.79685 0.80799 0.87108 0.12141 0.13079 0.06171 1.17425 0.81427 0.72669 0.70658 0.93753 0.84048 0.93201 0.21968 0.12108 0.21721 1.17449 0.81441 0.79222 0.12620 0.83166 0.81802 0.84622 0.13409 0.17318 0.12518 1.17438 0.81401 0.75388 0.55607 0.90814 0.77763 0.92983 0.03811 0.23300 0.15939 1.17438 0.81402 0.75136 0.56298 0.91139 0.77765 0.92519 0.07810 0.22242 0.18390 1.17439 0.81406 0.75481 0.53394 0.91599 0.77961 0.91965 0.01983 0.19129 0.09707 1.17439 0.81407 0.75523 0.52437 0.90616 0.78927 0.91927 -0.01802 0.21713 0.09510 1.17454 0.81400 0.74957 0.67035 0.76055 0.81926 0.94047 -0.00517 0.23872 0.05905 0.48741 0.18176 0.50830 0.26046 0.50858 0.25429 0.50838 0.24467 0.48120 0.16485 0.51215 0.22765 0.51363 0.23029 0.51188 0.23550 0.51203 0.23458 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 Br O O N N C C C C C C C C C C H H H H H H H H H 0.017379 -0.210078 -0.223390 -0.434639 -0.397158 0.037870 0.475562 0.182333 -0.689793 0.164332 -0.344431 -0.401401 -0.200630 -0.176983 -0.221345 0.330834 0.231233 0.237126 0.246946 0.353943 0.260197 0.256081 0.252617 0.253395 0.00000 2.50142147e-02 -1.00371509e+00 1.12387226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0636 -2.5512 0.2857 2.5679 -109.2981 -93.0422 -101.5790 2.2701 6.2351 -1.7184 -7.9917 8.2642 -0.2725 2.2701 6.2351 -1.7184 -145.4367 -21.6360 -37.0645 -65.3355 -7.9843 -60.6637 2.9514 -24.7225 -16.1028 19.6779 -4890.9690 -506.6743 -869.0463 -142.7410 262.6146 -174.5418 -74.4833 132.9166 -73.2292 -862.3449 -1031.7217 -225.7211 -61.4796 48.6198 -3.1986 0 -659.017546 8.16E-9 1.502E-5 -5.9416438,6.1442564,-0.2026126,1.6877963,4.6356243,-1.2775751 C01 [X(C10H9Br1N2O2)] 0.0250142 -1.0037151 0.1123872 @ 0.000014625 -0.000004692 -0.000001893 0.000004625 -0.000007581 -0.000001711 -0.000002237 0.000001286 0.000011091 0.000027263 0.000015311 0.000034425 -0.000020758 0.000002014 0.000019409 -0.000004036 0.000032791 -0.000019257 0.000008227 -0.000035684 -0.000019234 0.000022172 -0.000026020 0.000006778 -0.000009815 -0.000019948 0.000007878 0.000001097 0.000030180 -0.000047010 -0.000024490 -0.000004801 0.000007560 0.000012429 0.000037682 0.000029798 0.000007210 -0.000005282 -0.000001245 -0.000001355 -0.000011200 0.000003371 -0.000001675 -0.000007161 -0.000004600 -0.000019319 -0.000001239 -0.000006775 -0.000008934 0.000008637 0.000002471 0.000001599 0.000002599 0.000001120 -0.000011642 0.000006290 -0.000001449 0.000007867 0.000003857 -0.000001398 0.000003318 -0.000004752 -0.000000466 -0.000005345 -0.000006831 -0.000014409 -0.000002393 -0.000009270 0.000001051 0.000001567 0.000003814 -0.000005505 260.02319999999986 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24BrO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000233110 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.02319999999986 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24BrO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4240.inp" -scrdir="/scratch/" chk=000233110-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000042 0.037973 0.013628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.510455e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.9234511614 169 391 169 53 53 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 24 24 24 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 0 260.02319999999986 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24BrO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.117372 0.000000 8.848569 4.715566 0.000000 7.056448 3.571588 2.383347 0.000000 7.847189 2.374060 2.394785 2.241076 0.000000 6.329987 2.522406 3.622884 1.475680 2.371464 0.000000 4.787596 3.130555 4.636445 2.519235 3.438047 1.542573 0.000000 7.014324 1.251724 3.559389 2.350468 1.394145 1.570102 2.542468 0.000000 7.038583 3.109191 4.608646 2.502870 3.463177 1.552228 2.561981 2.548178 0.000000 7.931198 3.571638 1.251810 1.389279 1.433846 2.408152 3.499743 2.363812 3.491109 0.000000 4.245617 3.185241 5.916187 3.832271 4.338608 2.561276 1.418895 3.151694 3.082747 4.722836 0.000000 4.246303 4.331310 4.706074 2.865361 4.099767 2.580858 1.414938 3.591415 3.706289 3.808526 2.439755 0.000000 2.925685 4.408489 7.003819 4.979723 5.546599 3.867308 2.461152 4.449299 4.410951 5.876616 1.410924 2.825285 0.000000 2.924245 5.305848 6.013547 4.278238 5.365416 3.883181 2.461501 4.777239 4.871263 5.169597 2.827069 1.413771 2.456219 0.000000 1.963221 5.322613 7.030921 5.141140 5.966270 4.366847 2.824407 5.109721 5.137542 6.047004 2.432195 2.431460 1.410544 1.408206 0.000000 7.234573 4.534265 2.704404 1.018409 3.210769 2.213245 3.002752 3.340073 2.870031 2.104107 4.351448 3.051493 5.387562 4.399253 5.388934 0.000000 6.877820 4.141504 5.077376 2.842849 4.330292 2.193843 2.800127 3.516254 1.104285 4.065359 3.354351 3.679615 4.492587 4.741746 5.061028 2.830922 0.000000 8.119299 3.376879 4.376892 2.702405 3.406883 2.195274 3.518130 2.785396 1.103792 3.399367 4.116956 4.593387 5.478782 5.849115 6.200179 3.046880 1.798625 0.000000 6.914368 2.881888 5.500362 3.447430 3.971893 2.194301 2.827928 2.786744 1.101992 4.320088 2.810439 4.152396 4.111334 5.130307 5.095011 3.917356 1.790165 1.787963 0.000000 8.551731 2.741138 2.713523 3.213099 1.020424 3.364656 4.350798 2.145426 4.379466 2.154883 5.137096 4.974780 6.295365 6.168023 6.731446 4.141136 5.299243 4.215543 4.789587 0.000000 5.089442 2.717468 6.235408 4.204413 4.382994 2.761286 2.184426 3.034067 2.907562 4.991771 1.094380 3.435656 2.164060 3.920885 3.419652 4.820083 3.381162 3.840699 2.279753 5.105077 0.000000 5.090695 4.772775 4.001240 2.477190 3.958218 2.793380 2.179836 3.810816 3.995722 3.323539 3.435855 1.094365 3.919329 2.166695 3.418956 2.462496 3.931070 4.702526 4.671015 4.817485 4.347491 0.000000 3.028963 4.892177 7.982082 5.958779 6.355952 4.738910 3.451769 5.168769 5.098909 6.822184 2.178295 3.918792 1.093586 3.446393 2.180593 6.400713 5.206923 6.148072 4.593251 7.042473 2.493048 5.012712 0.000000 3.028523 6.275389 6.393980 4.898307 6.074873 4.760766 3.451534 5.663742 5.791411 5.719163 3.920707 2.181312 3.447253 1.093657 2.179157 4.880391 5.581379 6.723018 6.144289 6.841168 5.014414 2.496611 4.350016 0.000000 C10H9BrN2O2 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 0 260.02319999999986 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24BrO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1490457 0.1833197 0.1722204 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= 5778 NPrTT= 29488 LenC2= 5455 LenP2D= 18846. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 8.14D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -658.685900626833 -658.416126096187 0.269774530647 -658.897171843636 -0.481045747450 -658.999360901002 -0.102189057365 -659.013926342812 -0.014565441810 -659.017177580485 -0.003251237673 -659.017545983273 -0.000368402788 -659.017579960786 -0.000033977513 -659.017586248036 -0.000006287250 -659.017587350126 -0.000001102090 -659.017587448639 -0.000000098512 -659.017587471763 -0.000000023124 -659.017587474517 -0.000000002754 -659.017587474795 -0.000000000278 -659.017587474872 -0.000000000077 -659.017587474866 0.000000000006 -659.017587475 16 6.470683699648e+02 -3.377221857044e+03 1.148212448443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746795. IVT= 106585 IEndB= 106585 NGot= 939524096 MDV= 836233717 LenX= 836233717 LenY= 836204715 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523683 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647606. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 8.20D-15 1.33D-09 XBig12= 3.33D+02 7.38D+00. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.20D-15 1.33D-09 XBig12= 8.55D+01 1.65D+00. 72 vectors produced by pass 2 Test12= 8.20D-15 1.33D-09 XBig12= 6.40D-01 1.65D-01. 72 vectors produced by pass 3 Test12= 8.20D-15 1.33D-09 XBig12= 8.43D-04 4.39D-03. 60 vectors produced by pass 4 Test12= 8.20D-15 1.33D-09 XBig12= 1.41D-07 8.06D-05. 11 vectors produced by pass 5 Test12= 8.20D-15 1.33D-09 XBig12= 1.83D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 8.20D-15 1.33D-09 XBig12= 2.53D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.484 -8.677 132.994 1.537 -3.537 83.307 331.386 -31.803 292.528 4.573 -18.598 135.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278S 2017-12-14T20:34:02.000+01:00 -18.77621 -18.76339 -14.06668 -14.05268 -10.05784 -10.03987 -9.99819 -9.97499 -9.94472 -9.93417 -9.93323 -9.93278 -9.92993 -9.92021 -1.00411 -0.97906 -0.91636 -0.85093 -0.81345 -0.76638 -0.73259 -0.70302 -0.67616 -0.63506 -0.61414 -0.58289 -0.57480 -0.54650 -0.50023 -0.48009 -0.47719 -0.44176 -0.43604 -0.42855 -0.41422 -0.40247 -0.39561 -0.38697 -0.38170 -0.37498 -0.36159 -0.35520 -0.35287 -0.33088 -0.33031 -0.28696 -0.26521 -0.26207 -0.25672 -0.25098 -0.24623 -0.23519 -0.22590 -0.07869 -0.06302 -0.05726 -0.05395 -0.00751 0.03267 0.03931 0.04585 0.05387 0.05766 0.07291 0.07850 0.08652 0.09489 0.10755 0.12564 0.13353 0.13906 0.14630 0.15068 0.16205 0.16632 0.17655 0.19189 0.19474 0.20955 0.21129 0.22438 0.24419 0.24887 0.25640 0.27294 0.28322 0.29510 0.30677 0.31107 0.32522 0.33126 0.33589 0.33726 0.34431 0.34995 0.36383 0.36896 0.38013 0.39727 0.39938 0.40257 0.41145 0.42067 0.43165 0.44442 0.44753 0.45221 0.46757 0.47144 0.49248 0.50370 0.50968 0.52156 0.54418 0.55915 0.57632 0.59348 0.61492 0.63190 0.64970 0.67293 0.68886 0.71797 0.73499 0.76797 0.77072 0.77525 0.79066 0.80532 0.83545 0.85597 0.85859 0.87948 0.90308 0.91212 0.92358 0.96189 0.96750 1.00044 1.02037 1.05410 1.07195 1.09968 1.14097 1.15020 1.18778 1.20129 1.24492 1.32157 1.41498 1.44668 1.48752 1.62287 1.68879 7.46813 22.26808 22.36757 22.43379 22.51985 22.54777 22.58122 22.61578 22.66096 22.68253 22.75952 31.42945 31.49491 41.51564 41.53081 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 Br O O N N C C C C C C C C C C H H H H H H H H H 0.017353 -0.210094 -0.223340 -0.434512 -0.397045 0.037933 0.475456 0.182372 -0.689787 0.163979 -0.344443 -0.401339 -0.200596 -0.176969 -0.221300 0.330834 0.231241 0.237123 0.246951 0.353963 0.260189 0.256010 0.252628 0.253392 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 N C C C C C C C C C C 0.017353 -0.210094 -0.223340 -0.103678 -0.043082 0.037933 0.475456 0.182372 0.025529 0.163979 -0.084255 -0.145329 0.052032 0.076423 -0.221300 0.00000 6.91905030e-02 2.33288285e-01 9.80582279e-01 2.03484373e+02 -8.67727573e+00 1.32994429e+02 1.53707960e+00 -3.53711221e+00 8.33066892e+01 -8.2741 -0.0007 -0.0006 -0.0003 4.0971 7.1161 35.7329 45.5964 63.8713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6893 45.5578 63.8648 125.5674 158.7908 167.8615 202.2130 219.7253 236.2480 264.1155 316.5678 352.3235 377.7369 406.8267 411.0698 482.9773 499.8022 527.7551 599.4409 611.6407 623.5882 648.2230 665.6644 697.5821 718.9823 726.1349 743.7162 829.7743 835.7235 851.8991 945.4570 956.0744 972.0018 975.1157 994.3316 1057.5188 1072.8983 1092.3398 1112.1776 1150.6457 1192.2273 1208.6084 1233.7667 1295.1236 1307.7173 1316.5496 1359.5346 1364.1511 1387.4730 1393.0513 1462.9444 1470.9218 1473.9295 1578.3361 1594.5254 1683.3542 1724.9585 2996.2020 3097.3784 3111.2505 3149.9424 3153.8046 3171.2727 3175.8106 3586.3483 3601.0887 4.4827 7.1419 10.2937 7.3873 7.4992 6.2800 3.9146 1.2010 5.5313 3.1748 6.8687 4.5541 6.7658 2.8851 6.4037 2.2426 1.4785 3.5017 6.1321 5.6734 6.7229 1.5052 2.9276 7.0649 4.4167 5.6739 4.4991 1.4990 1.4019 2.4809 2.0868 1.3791 1.3899 2.7075 4.6942 3.4814 2.1169 2.5324 1.6567 2.6323 1.1192 3.6788 3.9796 1.2542 2.5646 3.0652 1.7116 5.1236 2.7430 1.3560 1.2381 1.0548 1.7445 7.5280 6.1721 8.5589 9.4606 1.0351 1.1017 1.0999 1.0880 1.0885 1.0961 1.0972 1.0802 1.0800 0.0034 0.0087 0.0247 0.0686 0.1114 0.1043 0.0943 0.0342 0.1819 0.1305 0.4056 0.3331 0.5688 0.2813 0.6376 0.3082 0.2176 0.5746 1.2982 1.2505 1.5403 0.3726 0.7643 2.0256 1.3452 1.7626 1.4662 0.6081 0.5769 1.0608 1.0990 0.7427 0.7737 1.5168 2.7345 2.2939 1.4357 1.7803 1.2074 2.0534 0.9373 3.1661 3.5690 1.2395 2.5840 3.1303 1.8640 5.6176 3.1112 1.5504 1.5612 1.3447 2.2329 11.0491 9.2459 14.2896 16.5853 5.4747 6.2273 6.2730 6.3603 6.3791 6.4947 6.5197 8.1859 8.2514 0.2272 0.1864 0.7550 0.1391 3.9284 0.1957 1.5376 0.9890 1.3863 1.7605 8.6109 1.1037 11.5419 0.8670 6.3828 60.7139 86.9158 16.2403 10.1377 7.2876 3.7472 142.0406 15.2270 0.4047 16.0027 72.2473 13.2990 21.1718 19.0391 22.3457 6.8186 0.9034 1.9261 18.3495 68.2611 3.4750 41.6899 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