Gaussian 09 GINC-KIMIK2034 CBGUSER 000286091 EM64L-G09RevD.01 28-Mar-2018 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 293.9216999999999 0 1 AuxInfo=1/0/N:13,12,9,8,11,5,4,7,10,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20BrBrNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s5;s4;s5;s2s6;s7s10;s8;s9s12;s8;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10595.inp" -scrdir="/scratch/" chk=000286091.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 000286091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 12 12 13 7 10 6 19 20 5 6 8 7 9 10 11 12 14 13 15 11 16 13 17 18 1.9093 1.8952 1.3891 1.0102 1.0081 1.4228 1.4514 1.4276 1.4334 1.4303 1.3946 1.3748 1.3736 1.09 1.3736 1.092 1.4098 1.0949 1.4216 1.0886 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 5 5 6 4 4 7 3 3 4 1 1 5 4 4 12 5 5 13 2 2 6 7 7 10 8 8 13 9 9 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 20 6 8 8 7 9 9 4 10 10 5 11 11 12 14 14 13 15 15 6 11 11 10 16 16 13 17 17 12 18 18 120.7288 118.9118 114.6222 119.0908 119.216 121.693 118.7919 118.5587 122.6494 121.4987 119.4163 119.017 120.3344 117.7318 121.9338 120.9413 119.2528 119.8051 120.8913 119.3897 119.7189 117.4471 120.5336 122.0157 119.15 121.6461 119.2039 119.9162 121.0019 119.0819 120.4763 120.6565 118.8671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 4 4 1 1 5 5 4 4 14 14 5 5 15 15 2 2 6 6 8 8 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 6 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 4 10 7 9 7 9 3 10 3 10 12 14 12 14 1 11 1 11 13 15 13 15 2 11 2 11 10 16 10 16 13 17 13 17 12 18 12 18 7 16 7 16 9 18 9 18 -166.0632 16.9659 -14.1785 168.8506 -0.0245 -179.9912 -179.8733 0.16 -176.9616 0.0211 2.8833 179.866 -0.1519 179.5077 -179.9966 -0.337 -179.8526 0.1788 0.1128 -179.8559 -0.0771 -179.9963 179.9575 0.0383 -2.439 176.8791 -179.4856 -0.1674 179.7099 -0.2048 -0.3207 179.7646 0.0553 179.9367 -179.6024 0.279 -0.0196 -179.963 179.8994 -0.044 179.6147 -0.4685 0.3172 -179.766 0.0314 179.9758 -179.8522 0.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4095 NPrTT= 20364 LenC2= 3980 LenP2D= 14207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.54D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00927 0.01651 0.01684 0.01734 0.01852 0.01892 0.01945 0.01985 0.02046 0.02062 0.02075 0.02112 0.02132 0.02177 0.02226 0.02268 0.14244 0.15997 0.16000 0.16002 0.16006 0.16119 0.16245 0.18101 0.18402 0.22014 0.22499 0.23303 0.24486 0.24845 0.25001 0.25272 0.26050 0.32544 0.34287 0.34606 0.34792 0.34886 0.35007 0.37347 0.38834 0.39930 0.40207 0.42369 0.43559 0.44767 0.46031 0.46704 0.47811 0.48331 0.49614 0.50965 0.53531 RFO step: Lambda=-1.09551342D-08. 1 2 0.00014835 0.00000003 0.00000011 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.71930 3.72130 2.61799 1.92325 1.91514 2.74680 2.75287 2.70784 2.71315 2.70829 2.66450 2.63247 2.64012 2.07046 2.63721 2.06746 2.67946 2.06360 2.69572 2.06925 2.06920 2.08531 2.12788 2.07000 2.10223 2.06511 2.11584 2.06250 2.07159 2.14910 2.11709 2.11747 2.04862 2.11221 2.04845 2.12252 2.12307 2.10225 2.05787 2.11896 2.06727 2.09696 2.08485 2.05182 2.14652 2.08398 2.11019 2.08902 2.09227 2.09533 2.09558 2.09538 2.09530 2.09251 3.14139 0.00002 0.00043 -3.14094 0.00006 3.14154 -3.14143 0.00005 3.14156 -0.00025 -0.00015 3.14123 -0.00009 3.14146 -3.14158 -0.00002 -3.14152 0.00012 0.00019 -3.14136 0.00002 -3.14156 3.14149 -0.00009 0.00004 -3.14152 -3.14134 0.00028 3.14155 -0.00013 -0.00009 3.14142 0.00006 3.14159 -3.14150 0.00003 -0.00005 3.14156 3.14153 -0.00005 3.14150 0.00000 -0.00012 3.14156 0.00001 3.14158 -3.14151 0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00003 0.00000 -0.00002 0.00005 -0.00004 -0.00004 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00009 0.00002 0.00007 0.00003 0.00000 -0.00003 -0.00005 -0.00001 0.00006 0.00003 0.00000 -0.00003 0.00002 -0.00006 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00006 0.00001 0.00005 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00016 0.00009 -0.00047 -0.00055 -0.00004 0.00001 -0.00007 -0.00002 0.00006 0.00013 0.00010 0.00017 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00007 -0.00011 0.00000 -0.00001 0.00005 0.00004 -0.00007 -0.00007 -0.00014 -0.00014 0.00001 0.00003 0.00004 0.00007 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00006 0.00003 0.00006 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00006 0.00002 0.00000 0.00002 0.00000 0.00007 0.00002 -0.00005 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00008 -0.00007 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00007 0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00015 -0.00007 0.00015 -0.00007 -0.00004 0.00004 -0.00013 -0.00006 -0.00007 0.00014 0.00002 0.00023 0.00009 0.00013 -0.00001 0.00004 -0.00001 -0.00006 -0.00009 -0.00014 -0.00001 -0.00002 0.00007 0.00006 0.00007 0.00006 -0.00014 -0.00014 0.00001 0.00007 0.00005 0.00011 -0.00005 -0.00001 -0.00009 -0.00006 0.00005 0.00002 0.00006 0.00003 0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00005 0.00013 -0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00005 0.00007 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00000 0.00005 -0.00005 -0.00005 -0.00004 0.00009 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00005 -0.00005 0.00010 -0.00010 0.00003 0.00008 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00005 0.00031 0.00002 -0.00033 -0.00062 -0.00008 0.00005 -0.00021 -0.00008 -0.00001 0.00027 0.00012 0.00040 0.00012 0.00016 0.00000 0.00003 -0.00002 -0.00011 -0.00016 -0.00024 -0.00002 -0.00003 0.00012 0.00011 0.00000 -0.00001 -0.00028 -0.00029 0.00001 0.00010 0.00010 0.00018 -0.00007 0.00001 -0.00011 -0.00003 0.00007 0.00003 0.00008 0.00005 0.00010 0.00002 0.00011 0.00002 -0.00002 0.00001 -0.00010 -0.00007 3.71935 3.72143 2.61798 1.92325 1.91514 2.74685 2.75289 2.70781 2.71311 2.70825 2.66448 2.63247 2.64015 2.07046 2.63724 2.06746 2.67941 2.06359 2.69566 2.06925 2.06920 2.08530 2.12782 2.07006 2.10222 2.06510 2.11586 2.06246 2.07156 2.14916 2.11709 2.11752 2.04858 2.11217 2.04841 2.12261 2.12309 2.10226 2.05784 2.11898 2.06728 2.09692 2.08479 2.05177 2.14662 2.08388 2.11021 2.08910 2.09226 2.09529 2.09564 2.09538 2.09524 2.09256 -3.14148 0.00004 0.00010 -3.14156 -0.00003 3.14159 3.14155 -0.00002 3.14155 0.00002 -0.00003 -3.14156 0.00003 -3.14156 -3.14158 0.00001 -3.14154 0.00001 0.00003 3.14158 0.00000 -3.14159 -3.14157 0.00002 0.00004 -3.14153 3.14156 0.00000 3.14156 -0.00003 0.00001 -3.14158 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 -3.14158 0.00001 -0.00001 3.14158 -0.00001 -3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.000792 0.000148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916504e-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 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 12 12 13 7 10 6 19 20 5 6 8 7 9 10 11 12 14 13 15 11 16 13 17 18 1.9682 1.9692 1.3854 1.0177 1.0134 1.4535 1.4568 1.4329 1.4357 1.4332 1.41 1.393 1.3971 1.0956 1.3956 1.0941 1.4179 1.092 1.4265 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 5 5 6 4 4 7 3 3 4 1 1 5 4 4 12 5 5 13 2 2 6 7 7 10 8 8 13 9 9 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 20 6 8 8 7 9 9 4 10 10 5 11 11 12 14 14 13 15 15 6 11 11 10 16 16 13 17 17 12 18 18 119.4795 121.9184 118.6021 120.4488 118.3222 121.2289 118.1724 118.6931 123.1345 121.3004 121.322 117.3775 121.0209 117.3674 121.6116 121.6427 120.45 117.9073 121.4072 118.4461 120.1467 119.4528 117.5609 122.9863 119.4033 120.9049 119.6918 119.8784 120.0537 120.0679 120.0564 120.0518 119.8919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 4 4 1 1 5 5 4 4 14 14 5 5 15 15 2 2 6 6 8 8 17 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 6 6 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 10 4 10 7 9 7 9 3 10 3 10 12 14 12 14 1 11 1 11 13 15 13 15 2 11 2 11 10 16 10 16 13 17 13 17 12 18 12 18 7 16 7 16 9 18 9 -180.0115 0.0011 0.0246 -179.9628 0.0032 179.9967 180.0096 0.0031 179.9979 -0.0142 -0.0086 -180.0208 -0.0054 -180.0074 -179.999 -0.001 -179.996 0.0068 0.0107 180.0135 0.001 -179.9982 -180.0057 -0.0049 0.0023 -179.9958 180.0145 0.0163 179.9975 -0.0074 -0.0052 -180.0101 0.0035 179.9996 180.0054 0.0015 -0.003 -180.0018 -180.0039 -0.0026 -180.005 -0.0002 -0.0069 179.9979 0.0008 -180.0004 180.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.9216999999999 AuxInfo=1/0/N:13,12,9,8,11,5,4,7,10,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20BrBrNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s5;s4;s5;s2s6;s7s10;s8;s9s12;s8;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.680977 0.000000 6.114229 2.988519 0.000000 4.228997 4.188437 2.478499 0.000000 2.909405 4.714727 3.757693 1.422765 0.000000 4.727607 2.823697 1.389063 1.451440 2.477697 0.000000 1.909309 4.157149 4.206292 2.458347 1.433426 2.818855 0.000000 5.365216 5.333951 2.927973 1.427565 2.458651 2.514313 3.762535 0.000000 3.200262 6.144690 4.930343 2.452709 1.430320 3.779202 2.512516 2.803361 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1.47359 1.80925 0.41858 1.10773 -1.14058 1.88511 -0.46971 0.84761 -0.11044 -0.63949 0.89895 -0.93533 -0.34941 0.17022 0.64557 0.92403 0.74790 -0.70811 0.72028 0.20985 -0.31367 0.14656 0.01154 -2.67005 1.92593 0.69427 1.46731 1.62699 0.26573 0.04937 -2.83050 -0.32774 -0.28096 -0.04205 -0.07982 -0.07677 0.01989 -0.06475 0.03117 -0.02100 0.09458 -0.04457 0.04334 -0.00083 0.00020 -0.00006 0.00009 -0.00002 -0.00018 0.00003 0.00003 -0.00014 -0.00004 -0.00007 -0.00007 0.09149 -0.05530 -0.01916 0.02862 0.04136 -0.04148 0.01559 -0.06337 0.01551 -0.05218 -0.10170 -0.08903 -0.14619 -0.05941 -0.12898 0.04354 -0.06864 -0.03573 -0.05641 0.01422 0.04692 0.00626 -0.00047 -0.03774 -0.00024 -0.00689 0.00369 0.02090 0.00523 -0.00561 -0.00834 0.00092 -0.01801 -0.01320 -0.00484 0.01542 -0.01142 0.02118 0.04909 0.01597 -0.03992 0.00107 -0.00058 0.00964 -0.01467 -0.02073 -0.13084 0.00723 0.03383 0.04869 0.02415 0.00960 -0.06520 0.11396 0.02891 -0.02200 0.00442 0.01462 0.02333 -0.08748 -0.00535 0.01794 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0.03375 0.03277 -0.02563 0.00940 -0.08119 -0.05789 0.02112 -0.05330 0.17410 0.00710 0.01294 0.14957 0.06929 0.08332 0.02895 0.03665 -0.00084 -0.05343 0.02441 -0.00029 0.03110 0.01228 -0.02118 0.00261 -0.02199 -0.00094 -0.00613 -0.00758 0.00068 -0.01716 -0.01382 0.00237 0.00423 -0.00386 0.01399 0.03354 0.01828 -0.03319 -0.00867 0.03432 0.02508 -0.05381 -0.06973 0.03792 0.05909 0.00271 -0.04008 0.04029 -0.02899 -0.01860 -0.07159 -0.00509 0.01066 0.03394 -0.03782 -0.09999 -0.04051 0.06052 0.05903 0.00684 0.00042 0.06360 0.00918 -0.01759 -0.01109 -0.06545 -0.02553 0.06664 0.08054 -0.01440 0.01531 -0.00584 0.01319 0.02239 0.05195 -0.06058 -0.12303 0.08260 0.10420 0.02064 0.11531 -0.03191 -0.07078 -0.02294 0.02951 -0.00540 0.03520 -0.02869 -0.07794 -0.01884 0.00724 0.04870 0.02441 -0.04219 -0.17719 -0.00228 0.01963 -0.04293 -0.04442 -0.06674 0.17674 -0.09499 -0.34776 0.61913 -0.26688 0.19141 0.16712 0.01793 0.74977 0.45873 0.24747 -0.08890 0.27767 0.12701 -0.37414 -0.07885 -0.13471 -0.71893 -0.05071 0.05831 -0.02976 0.00381 -0.00028 0.00156 0.01567 0.00242 -0.00202 0.00139 0.00123 0.00264 -0.00131 -0.01312 0.00079 0.00003 -0.00004 -0.00033 0.00032 -0.00068 0.00021 -0.00027 0.00177 0.00036 0.00032 0.00690 -0.00558 0.00623 0.00392 0.00198 -0.00209 -0.00741 -0.02233 -0.02467 0.01418 -0.02443 0.08897 -0.02403 0.01798 0.08229 0.05367 0.10858 -0.00418 0.03615 0.00379 -0.03715 0.04857 0.01950 0.05835 -0.00259 0.01658 0.00516 -0.04636 -0.00644 0.00355 0.01377 -0.00237 -0.02077 -0.05038 0.03735 -0.00531 0.02507 0.01635 0.49763 0.12334 -0.35136 -0.11350 0.49722 0.39510 -0.63561 -0.88228 0.62972 0.27291 -0.09823 -0.42890 0.00131 -0.64945 -0.14806 -0.53711 0.50409 0.35512 0.35746 -0.09193 -0.70814 -0.70564 0.62995 0.58820 0.00630 -0.10854 0.58557 0.08527 -0.30471 -0.00980 -0.17417 0.20032 0.18943 0.44244 -0.04531 -0.06825 0.24890 0.16855 0.41856 0.46064 0.11810 0.07275 0.41792 0.24019 0.26170 0.62335 -0.14782 -0.59566 -0.35954 -0.36347 -0.07117 -0.19074 -0.65723 -0.00501 0.07609 0.22489 0.02782 -0.07486 -0.17580 -0.26762 1.56774 -0.03161 0.94371 -1.01270 0.47518 -0.94720 0.61915 0.45056 -0.79944 1.49050 0.25083 -0.56816 -0.67063 -0.92536 0.01155 -0.41850 0.33524 -0.58297 -0.66410 0.93041 0.65435 0.31232 0.84221 -0.08206 -0.37974 0.07583 -0.01398 -0.03889 -0.00308 -0.02619 -0.03733 0.02425 0.00496 -0.00769 -0.05157 0.03631 -0.03693 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 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 1.21201 0.79281 1.35070 0.96366 1.35962 0.50520 0.19033 0.55182 0.02586 0.00804 0.02090 1.21188 0.79366 0.97136 1.34703 1.36020 0.18018 0.50214 0.55073 0.01092 0.02056 0.02344 1.15906 0.83130 0.81726 0.76860 0.99638 0.95412 1.20317 0.19517 0.18977 0.54938 1.17426 0.81383 0.74959 0.44582 0.89786 0.92076 0.81668 -0.09626 -0.23406 0.22366 1.17430 0.81379 0.75410 0.42498 0.92846 0.90752 0.79225 -0.09169 -0.50424 0.19040 1.17434 0.81390 0.76268 0.30402 0.93163 0.84969 0.80320 -0.27271 -0.01646 0.16887 1.17437 0.81388 0.73266 0.73740 0.93611 0.77756 0.86715 0.27791 -0.07971 0.29501 1.17433 0.81401 0.75134 0.51760 0.93215 0.92884 0.77524 0.07170 0.14276 0.25425 1.17435 0.81395 0.75425 0.54026 0.91287 0.96152 0.75488 0.05382 0.20301 0.23858 1.17431 0.81400 0.72840 0.74370 0.76818 0.93701 0.89699 -0.08343 0.25998 0.30847 1.17434 0.81400 0.75436 0.49510 0.93501 0.92112 0.78184 0.03570 0.08991 0.19733 1.17437 0.81410 0.75366 0.53053 0.93790 0.92911 0.75760 0.07018 0.06881 0.23631 1.17438 0.81411 0.75570 0.52113 0.95058 0.91800 0.75497 0.14459 -0.02373 0.24041 0.52271 0.27097 0.51273 0.23329 0.50937 0.22841 0.51873 0.24450 0.51803 0.24509 0.49199 0.19738 0.50329 0.19406 1.0165 -3.4130 -0.5999 3.6113 -86.7386 -84.1305 -100.0083 1.3975 1.1793 1.8660 3.5539 6.1620 -9.7158 1.3975 1.1793 1.8660 123.8672 -118.5068 -3.2475 26.1801 -33.2112 -3.0566 31.5184 -23.3419 -6.2678 -3.6998 -2515.6877 -1785.4869 -124.3093 -62.8000 12.7574 -48.8894 23.0728 10.6395 10.2263 -702.6355 -507.1988 -369.8438 8.9724 12.7861 -28.9088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.9216999999999 AuxInfo=1/0/N:13,12,9,8,11,5,4,7,10,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20BrBrNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s5;s4;s5;s2s6;s7s10;s8;s9s12;s8;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.757451 0.000000 6.221204 3.143676 0.000000 4.318040 4.282676 2.477578 0.000000 2.974484 4.810204 3.797930 1.453542 0.000000 4.836563 2.931976 1.385382 1.456756 2.526072 0.000000 1.968167 4.223246 4.254873 2.478850 1.435738 2.869647 0.000000 5.450606 5.448811 2.919705 1.432926 2.478380 2.517916 3.780063 0.000000 3.269816 6.243228 4.960871 2.483361 1.433166 3.822162 2.522847 2.821457 0.000000 4.226435 1.969230 2.436858 2.449346 2.841752 1.409991 2.427035 3.774753 4.274460 0.000000 2.887036 2.910700 3.748693 2.853751 2.469532 2.485048 1.393042 4.286228 3.793878 1.417909 0.000000 5.597277 6.719317 4.316772 2.470959 2.856895 3.802971 4.292074 1.397089 2.444724 4.920201 5.137817 0.000000 4.658421 7.058459 5.172431 2.859516 2.466994 4.316271 3.795039 2.443857 1.395552 5.120998 4.936430 1.426514 0.000000 6.448529 5.549757 2.601987 2.201134 3.480949 2.759931 4.674487 1.095642 3.916597 4.155389 4.949391 2.141299 3.424878 0.000000 2.754113 6.843227 5.925850 3.469617 2.178222 4.699315 2.749602 3.915506 1.094053 4.908317 4.136629 3.439267 2.162889 5.010628 0.000000 2.971463 2.978609 4.612510 3.945590 3.462538 3.460671 2.166956 5.378191 4.686422 2.176438 1.092013 6.206915 5.914796 6.023483 4.849507 0.000000 6.652839 7.612344 4.960526 3.460325 3.951887 4.680657 5.387048 2.164064 3.434704 5.894049 6.206050 1.094999 2.190708 2.458368 4.341979 7.282500 0.000000 5.220508 8.137735 6.242055 3.954474 3.457336 5.411226 4.682447 3.433341 2.162639 6.189898 5.911175 2.188787 1.094971 4.320728 2.493345 6.840522 2.520833 0.000000 6.756497 2.626371 1.017740 3.394938 4.607498 2.083937 4.827889 3.937330 5.859367 2.638502 4.052511 5.334350 6.161090 3.571152 6.774670 4.738284 5.965808 7.238533 0.000000 6.833985 4.144694 1.013448 2.705489 4.147316 2.104993 4.876538 2.609657 5.098869 3.362698 4.583869 3.952971 5.031617 1.945621 6.141028 5.517491 4.402453 6.042561 1.746542 0.000000 0.5331408 0.2968807 0.1906929 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= 145 145 145 145 146 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4095 NPrTT= 20364 LenC2= 3979 LenP2D= 14156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.68D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -465.998000537697 -466.054066175086 -0.056065637389 -466.179195870799 -0.125129695713 -466.177111461632 0.002084409167 -466.181284139665 -0.004172678033 -466.182419784639 -0.001135644975 -466.182434944151 -0.000015159511 -466.182436217881 -0.000001273731 -466.182436311384 -0.000000093502 -466.182436340424 -0.000000029040 -466.182436342322 -0.000000001898 -466.182436342557 -0.000000000235 -466.182436342588 -0.000000000031 -466.182436342585 0.000000000003 -466.182436343 14 4.466317806251e+02 -2.413812264997e+03 8.304281851167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255024. IVT= 84290 IEndB= 84290 NGot= 939524096 MDV= 881857261 LenX= 881857261 LenY= 881835504 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.99915976e-01 -1.34278353e+00 -2.36024835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004603382 0.021232669 -0.000133390 -0.028124850 0.001371954 0.000099210 0.011890136 -0.005015151 -0.005847587 -0.011831929 -0.010734057 -0.000057358 0.005111530 0.014757578 -0.000352295 0.001638989 -0.011148598 0.003907201 0.009341729 -0.006858329 0.000129285 -0.016322853 -0.004498061 -0.000030837 -0.006931654 0.012280085 -0.000051607 0.013112556 0.004298918 -0.000408036 -0.016389714 0.002269938 -0.000492536 0.015682263 -0.000201390 -0.000039612 0.013433116 -0.008967066 -0.000024139 0.001467866 -0.004012627 0.000343632 -0.000994888 0.001366356 -0.000049971 0.001864146 -0.000341018 -0.000086974 0.002163495 -0.003983512 0.000006883 0.002955032 0.001688163 -0.000000504 -0.008770020 0.002796558 0.001705103 0.006101667 -0.006302410 0.001383530 0.028124850 0.008084866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.190327266425 -466.190333170445 -0.000005904019 -466.190333160871 0.000000009573 -466.190333184327 -0.000000023456 -466.190333186516 -0.000000002189 -466.190333187262 -0.000000000746 -466.190333187299 -0.000000000037 -466.190333187299 0.000000000000 -466.190333187 8 4.461156945152e+02 -2.398358282580e+03 8.229980763797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255024. IVT= 84290 IEndB= 84290 NGot= 939524096 MDV= 881857261 LenX= 881857261 LenY= 881835504 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= 10731 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 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 -14.027088 -9.977654 -9.963870 -9.959656 -9.938642 -9.937618 -9.929506 -9.924813 -9.919845 -9.917881 -9.915916 -0.869007 -0.808939 -0.780249 -0.762542 -0.731909 -0.698603 -0.683372 -0.655162 -0.584310 -0.570562 -0.546762 -0.510547 -0.494900 -0.457754 -0.452135 -0.426102 -0.412406 -0.394746 -0.389675 -0.381171 -0.368081 -0.350657 -0.328801 -0.319842 -0.314393 -0.312375 -0.280324 -0.270024 -0.254713 -0.250060 -0.239608 -0.230024 -0.179237 -0.078680 -0.065956 -0.056990 -0.035404 -0.010875 0.022031 0.032085 0.043679 0.047492 0.048305 0.057751 0.060189 0.062957 0.101297 0.109144 0.125901 0.132532 0.145458 0.167118 0.176369 0.177102 0.196856 0.202387 0.220196 0.222193 0.236971 0.248225 0.261351 0.265524 0.301019 0.314905 0.316693 0.328528 0.333131 0.342073 0.342973 0.350552 0.358202 0.364993 0.367631 0.375686 0.379064 0.391187 0.394446 0.398726 0.404899 0.413153 0.422920 0.432244 0.433485 0.447988 0.455720 0.467908 0.474001 0.474939 0.495145 0.523152 0.525243 0.535978 0.579851 0.587829 0.589599 0.609828 0.628098 0.650437 0.688196 0.699728 0.763479 0.783546 0.811162 0.845025 0.881607 0.908773 0.933705 0.962033 0.978372 0.979667 1.012556 1.045558 1.106960 1.120638 1.138498 1.151829 1.181913 1.227174 1.302595 1.318710 1.423717 1.455139 7.585094 8.306337 22.240753 22.462549 22.562178 22.566640 22.586293 22.656099 22.676295 22.702071 22.754977 22.785839 31.485730 22.046313 15.955812 15.956206 15.955994 15.953962 15.953748 15.953895 15.954470 15.955586 15.955480 15.954067 1.778396 1.471413 1.175482 0.900955 1.058002 1.522415 1.577916 1.602272 1.494947 1.500597 1.454814 1.255898 1.432133 1.415880 1.259030 1.335336 1.272753 1.279110 1.379886 0.945759 1.256703 1.178506 1.019500 1.450247 1.372335 0.989356 0.876593 0.767364 0.782001 0.895143 1.243756 1.119570 1.398244 1.434572 1.455445 1.451396 1.407844 1.576641 0.728088 1.297655 0.476287 0.519323 0.523727 0.467751 0.572818 0.239155 1.188636 1.228185 1.907597 1.173666 1.115027 1.532619 1.416049 1.287032 1.443667 0.989149 1.039712 1.390752 1.410929 1.438636 1.186630 1.269644 1.302093 1.159646 1.371488 2.001430 1.983661 1.449589 1.707095 1.433157 1.618704 1.465256 1.441079 1.635790 1.542908 2.113928 1.510887 2.107747 1.886720 1.416029 2.253569 1.511332 2.362437 1.863238 1.124161 1.694888 1.482485 1.110949 1.498527 1.895461 2.313060 2.465559 2.422186 2.046395 1.571666 2.729972 3.451698 2.225118 2.555403 2.341595 2.296934 2.228221 2.049091 2.312742 2.392323 2.979776 3.108949 2.934461 3.014517 2.921672 2.947016 2.894399 2.965245 2.759796 2.787726 2.668696 3.149877 2.611297 2.805110 2.824842 3.604929 2.877221 3.415214 3.572819 57.403044 57.402967 57.396199 57.399801 57.409727 57.400298 57.400764 57.393111 57.389568 57.375165 80.070996 4.461156945152D+02 PT1128.400S 2018-03-28T04:04:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br N C C C C C C C C C C H H H H H H H 0.019059 0.027913 -0.664215 0.287879 0.610110 0.480839 -0.532341 -0.362212 -0.407492 -0.547612 -0.198690 -0.272566 -0.250137 0.206323 0.253985 0.262221 0.236772 0.236888 0.310631 0.302647 0.00000 -9.93762 -9.92951 -9.92481 -9.91984 -9.91788 -9.91592 -0.86901 -0.80894 -0.78025 -0.76254 -0.73191 -0.69860 -0.68337 -0.65516 -0.58431 -0.57056 -0.54676 -0.51055 -0.49490 -0.45775 -0.45214 -0.42610 -0.41241 -0.39475 -0.38967 -0.38117 -0.36808 -0.35066 -0.32880 -0.31984 -0.31439 -0.31238 -0.28032 -0.27002 -0.25471 -0.25006 -0.23961 -0.23002 -0.17924 -0.07868 -0.06596 -0.05699 -0.03540 -0.01087 0.02203 0.03209 0.04368 0.04749 0.04831 0.05775 0.06019 0.06296 0.10130 0.10914 0.12590 0.13253 0.14546 0.16712 0.17637 0.17710 0.19686 0.20239 0.22020 0.22219 0.23697 0.24823 0.26135 0.26552 0.30102 0.31490 0.31669 0.32853 0.33313 0.34207 0.34297 0.35055 0.35820 0.36499 0.36763 0.37569 0.37906 0.39119 0.39445 0.39873 0.40490 0.41315 0.42292 0.43224 0.43349 0.44799 0.45572 0.46791 0.47400 0.47494 0.49515 0.52315 0.52524 0.53598 0.57985 0.58783 0.58960 0.60983 0.62810 0.65044 0.68820 0.69973 0.76348 0.78355 0.81116 0.84503 0.88161 0.90877 0.93371 0.96203 0.97837 0.97967 1.01256 1.04556 1.10696 1.12064 1.13850 1.15183 1.18191 1.22717 1.30259 1.31871 1.42372 1.45514 7.58509 8.30634 22.24075 22.46255 22.56218 22.56664 22.58629 22.65610 22.67629 22.70207 22.75498 22.78584 31.48573 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 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 -14.02709 -9.97765 -9.96387 -9.95966 -9.93864 -9.93762 -9.92951 -9.92481 -9.91984 -9.91788 -9.91592 -0.86901 -0.80894 -0.78025 -0.76254 -0.73191 -0.69860 -0.68337 -0.65516 -0.58431 -0.57056 -0.54676 -0.51055 -0.49490 -0.45775 -0.45214 -0.42610 -0.41241 -0.39475 -0.38967 -0.38117 -0.36808 -0.35066 -0.32880 -0.31984 -0.31439 -0.31238 -0.28032 -0.27002 -0.25471 -0.25006 -0.23961 -0.23002 -0.17924 -0.07868 -0.06596 -0.05699 -0.03540 -0.01087 0.02203 0.03209 0.04368 0.04749 0.04831 0.05775 0.06019 0.06296 0.10130 0.10914 0.12590 0.13253 0.14546 0.16712 0.17637 0.17710 0.19686 0.20239 0.22020 0.22219 0.23697 0.24823 0.26135 0.26552 0.30102 0.31490 0.31669 0.32853 0.33313 0.34207 0.34297 0.35055 0.35820 0.36499 0.36763 0.37569 0.37906 0.39119 0.39445 0.39873 0.40490 0.41315 0.42292 0.43224 0.43349 0.44799 0.45572 0.46791 0.47400 0.47494 0.49515 0.52315 0.52524 0.53598 0.57985 0.58783 0.58960 0.60983 0.62810 0.65044 0.68820 0.69973 0.76348 0.78355 0.81116 0.84503 0.88161 0.90877 0.93371 0.96203 0.97837 0.97967 1.01256 1.04556 1.10696 1.12064 1.13850 1.15183 1.18191 1.22717 1.30259 1.31871 1.42372 1.45514 7.58509 8.30634 22.24075 22.46255 22.56218 22.56664 22.58629 22.65610 22.67629 22.70207 22.75498 22.78584 31.48573 0.00000 -0.00013 -0.00015 0.00031 -0.00013 -0.00018 -0.00008 -0.00010 -0.00009 -0.00028 -0.00009 0.01423 0.15710 0.06961 0.36452 0.30640 0.23053 -0.04632 0.17844 -0.05641 -0.04505 -0.12571 0.03228 0.01970 -0.02200 -0.00973 -0.12199 -0.01030 -0.02926 0.03432 0.00003 -0.00779 0.06593 0.00001 -0.00072 -0.03000 -0.00002 0.00000 -0.00036 -0.00073 0.00000 0.00000 0.00000 0.00000 0.00001 -0.11117 -0.00002 -0.16561 0.00001 0.02638 -0.00001 0.01530 -0.00774 0.00002 0.00274 -0.01221 -0.00001 0.02407 -0.00324 0.00001 -0.02532 0.02537 0.06019 0.03505 0.08845 0.01802 -0.03688 -0.07778 -0.00941 -0.05201 -0.03791 0.05201 -0.00007 -0.00001 -0.08346 0.00012 -0.05682 0.01468 0.00014 -0.08899 0.08297 0.02085 0.09284 0.00004 0.03647 -0.01251 -0.02510 0.00004 -0.05580 0.04119 -0.00005 -0.02644 -0.00016 -0.03521 0.01238 0.00000 -0.01624 0.03372 -0.00001 0.00001 0.00007 -0.01396 0.01125 -0.00883 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-0.01376 -0.04705 -0.00687 -0.01684 -0.02394 0.02825 0.02250 -0.00554 -0.06332 0.03897 -0.02424 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 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 1.21362 0.78707 1.34939 0.95009 1.35988 0.51703 0.20082 0.55955 0.02664 0.00808 0.02182 1.21382 0.78713 0.94847 1.35052 1.36072 0.19098 0.52588 0.56116 0.01064 0.02187 0.02430 1.15901 0.83139 0.81083 0.76045 0.99426 0.95275 1.21371 0.22582 0.19048 0.54942 1.17430 0.81385 0.74781 0.47000 0.89155 0.90897 0.81610 -0.09438 -0.22003 0.22852 1.17434 0.81382 0.75371 0.44566 0.92666 0.89538 0.78891 -0.09503 -0.50232 0.19520 1.17436 0.81393 0.76249 0.31626 0.92650 0.84869 0.79986 -0.29247 -0.02803 0.17209 1.17444 0.81390 0.73305 0.74565 0.92581 0.75355 0.86282 0.26591 -0.05021 0.29048 1.17436 0.81403 0.75064 0.53424 0.92319 0.92374 0.77149 0.07128 0.13603 0.25994 1.17437 0.81398 0.75360 0.55768 0.90621 0.95664 0.75231 0.05594 0.20347 0.24131 1.17440 0.81400 0.72920 0.75766 0.73414 0.92621 0.89475 -0.04641 0.23564 0.30308 1.17437 0.81402 0.75618 0.50372 0.93002 0.91752 0.77766 0.04246 0.07470 0.20549 1.17440 0.81413 0.75350 0.54014 0.92724 0.92508 0.75483 0.07403 0.06650 0.24069 1.17441 0.81414 0.75573 0.53089 0.94476 0.91172 0.75045 0.14118 -0.01974 0.24347 0.52036 0.28031 0.51169 0.23258 0.50967 0.22372 0.51578 0.25152 0.51548 0.24962 0.48640 0.18897 0.49600 0.18740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br N C C C C C C C C C C H H H H H H H 0.006001 0.004518 -0.688126 0.263317 0.603679 0.506326 -0.515385 -0.358955 -0.415520 -0.522685 -0.196116 -0.270541 -0.247005 0.199327 0.255727 0.266606 0.232702 0.234902 0.324627 0.316602 0.00000 4.44129662e-01 -1.47821736e+00 3.49613121e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1289 -3.7573 0.0009 3.9232 -87.3561 -83.6188 -100.6078 1.5693 -0.0032 -0.0043 3.1715 6.9087 -10.0802 1.5693 -0.0032 -0.0043 130.9591 -129.5009 -0.1092 27.2111 -35.2738 -0.0345 33.1053 -25.5918 -0.0180 0.0035 -2605.6169 -1832.2927 -125.1282 -55.5526 0.3566 -37.9972 0.0019 0.4609 0.0638 -727.5823 -525.5009 -382.0953 0.0033 0.1080 -25.4040 0 -466.1903332 9.732E-9 1.61E-5 2.3579146,5.1364669,-7.4943815,1.1667341,-0.0023704,-0.0031653 C01 [X(C10H7Br2N1)] 0.4441297 -1.4782174 0.0003496 @ -0.000012369 0.000005764 0.000000703 -0.000015547 -0.000019567 -0.000001714 -0.000002020 -0.000010579 0.000002008 0.000012460 -0.000016731 -0.000000333 0.000008858 0.000040986 0.000005765 -0.000027248 -0.000018010 0.000024183 -0.000013230 -0.000045094 -0.000000948 -0.000005642 0.000010823 -0.000004573 -0.000019586 0.000002401 -0.000004735 0.000055330 0.000015070 -0.000012635 -0.000034238 0.000000962 0.000003323 0.000026157 0.000030487 0.000003812 -0.000002511 -0.000019328 -0.000001579 0.000011057 0.000004181 -0.000003444 -0.000004526 0.000005023 -0.000000735 -0.000005112 -0.000009302 -0.000003012 0.000002312 0.000008176 -0.000000849 -0.000003085 0.000019675 0.000001070 0.000012862 -0.000007129 -0.000000838 0.000016077 0.000002193 -0.000005471 293.9216999999999 AuxInfo=1/0/N:13,12,9,8,11,5,4,7,10,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20BrBrNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s5;s4;s5;s2s6;s7s10;s8;s9s12;s8;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286091 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.9216999999999 0 1 AuxInfo=1/0/N:13,12,9,8,11,5,4,7,10,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20BrBrNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s5;s4;s5;s2s6;s7s10;s8;s9s12;s8;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26415.inp" -scrdir="/scratch/" chk=000286091-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 000286091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000048 0.002672 0.000801 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.878257e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.0541665614 146 330 146 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.9216999999999 AuxInfo=1/0/N:13,12,9,8,11,5,4,7,10,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20BrBrNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s5;s4;s5;s2s6;s7s10;s8;s9s12;s8;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.757451 0.000000 6.221204 3.143676 0.000000 4.318040 4.282676 2.477578 0.000000 2.974485 4.810204 3.797930 1.453542 0.000000 4.836564 2.931976 1.385381 1.456756 2.526073 0.000000 1.968168 4.223246 4.254873 2.478850 1.435738 2.869648 0.000000 5.450606 5.448812 2.919706 1.432926 2.478380 2.517916 3.780063 0.000000 3.269816 6.243228 4.960872 2.483361 1.433166 3.822163 2.522847 2.821457 0.000000 4.226435 1.969230 2.436857 2.449345 2.841752 1.409991 2.427036 3.774753 4.274460 0.000000 2.887036 2.910700 3.748693 2.853751 2.469532 2.485048 1.393042 4.286228 3.793878 1.417909 0.000000 5.597277 6.719318 4.316772 2.470959 2.856894 3.802972 4.292074 1.397090 2.444724 4.920200 5.137817 0.000000 4.658421 7.058459 5.172432 2.859517 2.466994 4.316271 3.795039 2.443858 1.395552 5.120998 4.936430 1.426514 0.000000 6.448529 5.549756 2.601987 2.201134 3.480949 2.759930 4.674486 1.095641 3.916597 4.155388 4.949391 2.141299 3.424878 0.000000 2.754113 6.843227 5.925850 3.469617 2.178223 4.699316 2.749602 3.915506 1.094052 4.908318 4.136629 3.439267 2.162889 5.010628 0.000000 2.971463 2.978608 4.612510 3.945590 3.462538 3.460672 2.166957 5.378191 4.686422 2.176438 1.092013 6.206915 5.914797 6.023483 4.849507 0.000000 6.652839 7.612345 4.960526 3.460325 3.951888 4.680658 5.387048 2.164064 3.434704 5.894048 6.206050 1.094999 2.190708 2.458369 4.341979 7.282500 0.000000 5.220508 8.137735 6.242055 3.954475 3.457336 5.411226 4.682447 3.433341 2.162639 6.189898 5.911175 2.188786 1.094971 4.320728 2.493346 6.840522 2.520832 0.000000 6.756497 2.626372 1.017740 3.394938 4.607497 2.083937 4.827889 3.937329 5.859367 2.638502 4.052511 5.334350 6.161090 3.571151 6.774670 4.738284 5.965808 7.238532 0.000000 6.833985 4.144695 1.013449 2.705488 4.147315 2.104993 4.876538 2.609657 5.098869 3.362698 4.583869 3.952971 5.031617 1.945620 6.141027 5.517491 4.402453 6.042560 1.746542 0.000000 C10H7Br2N 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 0 293.9216999999999 AuxInfo=1/0/N:13,12,9,8,11,5,4,7,10,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20BrBrNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s5;s4;s5;s2s6;s7s10;s8;s9s12;s8;s9;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.5331408 0.2968806 0.1906929 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= 4095 NPrTT= 20364 LenC2= 3979 LenP2D= 14156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.68D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -466.019602020204 -466.068619206647 -0.049017186444 -466.186262268975 -0.117643062328 -466.182698512518 0.003563756457 -466.188884902865 -0.006186390347 -466.190292220752 -0.001407317887 -466.190307674460 -0.000015453708 -466.190309073233 -0.000001398773 -466.190309250084 -0.000000176851 -466.190309291694 -0.000000041610 -466.190309295714 -0.000000004020 -466.190309296226 -0.000000000512 -466.190309296275 -0.000000000049 -466.190309296277 -0.000000000003 -466.190309296274 0.000000000004 -466.190309296 15 4.461158204969e+02 -2.398358757706e+03 8.229984613509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255260. IVT= 84526 IEndB= 84526 NGot= 939524096 MDV= 881857025 LenX= 881857025 LenY= 881835268 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176957. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 7.12D-15 1.59D-09 XBig12= 6.01D+02 1.26D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.12D-15 1.59D-09 XBig12= 1.19D+02 1.82D+00. 60 vectors produced by pass 2 Test12= 7.12D-15 1.59D-09 XBig12= 1.00D+00 1.34D-01. 60 vectors produced by pass 3 Test12= 7.12D-15 1.59D-09 XBig12= 8.87D-04 4.46D-03. 52 vectors produced by pass 4 Test12= 7.12D-15 1.59D-09 XBig12= 1.68D-07 3.78D-05. 12 vectors produced by pass 5 Test12= 7.12D-15 1.59D-09 XBig12= 2.49D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 7.12D-15 1.59D-09 XBig12= 5.78D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.204 -10.744 190.182 -0.006 -0.004 51.808 440.983 -11.687 393.796 -0.020 -0.008 74.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT884.800S 2018-03-28T04:07:56.000+02:00 -14.02708 -9.97765 -9.96386 -9.95965 -9.93864 -9.93761 -9.92950 -9.92481 -9.91985 -9.91788 -9.91592 -0.86900 -0.80894 -0.78025 -0.76254 -0.73191 -0.69860 -0.68337 -0.65516 -0.58431 -0.57056 -0.54676 -0.51054 -0.49490 -0.45775 -0.45214 -0.42610 -0.41240 -0.39474 -0.38967 -0.38117 -0.36807 -0.35065 -0.32880 -0.31984 -0.31439 -0.31237 -0.28032 -0.27000 -0.25471 -0.25005 -0.23961 -0.23002 -0.17923 -0.07868 -0.06595 -0.05699 -0.03540 -0.01087 0.02201 0.03208 0.04369 0.04748 0.04821 0.05775 0.06019 0.06292 0.10130 0.10915 0.12591 0.13254 0.14546 0.16712 0.17637 0.17710 0.19686 0.20237 0.22019 0.22218 0.23697 0.24822 0.26138 0.26551 0.30102 0.31486 0.31666 0.32852 0.33310 0.34209 0.34296 0.35051 0.35819 0.36497 0.36764 0.37568 0.37901 0.39116 0.39440 0.39873 0.40488 0.41316 0.42293 0.43226 0.43348 0.44799 0.45575 0.46785 0.47398 0.47493 0.49516 0.52314 0.52524 0.53597 0.57986 0.58778 0.58963 0.60984 0.62810 0.65047 0.68821 0.69974 0.76348 0.78358 0.81120 0.84503 0.88162 0.90877 0.93372 0.96206 0.97838 0.97967 1.01254 1.04557 1.10697 1.12065 1.13854 1.15181 1.18180 1.22716 1.30262 1.31868 1.42371 1.45514 7.58517 8.30641 22.24076 22.46255 22.56218 22.56664 22.58629 22.65610 22.67630 22.70208 22.75498 22.78584 31.48573 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 Br Br N C C C C C C C C C C H H H H H H H 0.006000 0.004531 -0.688138 0.263408 0.603842 0.506268 -0.515392 -0.359031 -0.415651 -0.522649 -0.196162 -0.270530 -0.247010 0.199328 0.255753 0.266610 0.232717 0.234900 0.324604 0.316603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br N C C C C C C C C C C 0.006000 0.004531 -0.046931 0.263408 0.603842 0.506268 -0.515392 -0.159703 -0.159898 -0.522649 0.070448 -0.037813 -0.012110 0.00000 3.20261800e-01 1.50965874e+00 3.80806518e-04 2.19203923e+02 -1.07442997e+01 1.90181533e+02 -5.96775822e-03 -4.22320000e-03 5.18077372e+01 -3.6070 -0.0005 -0.0004 -0.0003 7.3673 10.0342 64.1666 104.9924 112.1431 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 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 64.1596 104.9886 112.1377 127.0145 173.4464 229.1311 241.8691 283.8977 332.2210 337.1219 341.1955 423.5478 473.2747 475.3670 494.3422 539.9857 574.5141 586.3557 639.2597 672.0605 710.3418 760.0868 794.8048 802.6786 873.0063 875.0435 897.4669 952.9892 994.5118 1019.1617 1039.2817 1111.4007 1155.0957 1183.0287 1200.3852 1257.2759 1281.8567 1353.3916 1388.5965 1402.9399 1434.4878 1451.5706 1516.0747 1564.3820 1584.0408 1622.1017 1638.7797 3124.8376 3140.8779 3156.5117 3171.1594 3182.6825 3554.2927 3706.6399 5.5905 3.2149 6.9649 26.7163 8.9867 4.3785 15.2071 9.0260 3.2585 3.8783 1.5408 2.3654 5.9441 1.3441 2.7628 5.0286 5.3582 3.4454 8.9645 4.5985 5.4362 1.4450 2.5667 5.4826 1.3785 1.9884 5.2320 1.3825 1.3434 2.2679 2.4797 2.4022 1.7346 1.1073 1.9640 1.7142 1.8978 4.7677 2.5633 6.3529 2.5977 3.6318 3.8969 7.3821 4.9331 6.0953 1.3229 1.0857 1.0885 1.0940 1.1002 1.0929 1.0477 1.1006 0.0136 0.0209 0.0516 0.2539 0.1593 0.1354 0.5242 0.4286 0.2119 0.2597 0.1057 0.2500 0.7845 0.1790 0.3978 0.8639 1.0420 0.6979 2.1584 1.2237 1.6162 0.4919 0.9553 2.0812 0.6190 0.8971 2.4829 0.7397 0.7829 1.3879 1.5780 1.7482 1.3636 0.9131 1.6674 1.5965 1.8373 5.1453 2.9121 7.3671 3.1494 4.5086 5.2773 10.6443 7.2930 9.4493 2.0932 6.2460 6.3265 6.4220 6.5185 6.5224 7.7986 8.9089 0.5618 1.6489 3.5897 0.0757 0.6279 2.3179 3.7058 0.8520 22.4211 1.9337 29.6195 81.4024 0.6391 109.8196 21.1359 4.8422 3.7997 3.6230 48.7026 29.0227 12.2089 100.8064 0.0398 16.8500 15.1261 3.7904 28.1999 2.2360 0.3890 55.7397 8.6959 14.8114 4.0975 2.1885 9.3956 3.9312 1.6331 8.8275 83.7261 52.0854 7.2180 85.8675 12.3228 36.2567 11.2279 0.9301 285.2758 5.6695 11.8083 16.5535 25.0737 0.6550 80.2654 32.9260 35 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 -0.39 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 0.01 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