Gaussian 09 GINC-KIMIK2068 CBGUSER 000199404 EM64L-G09RevD.01 2-Nov-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 294.14709999999985 0 1 AuxInfo=1/0/N:13,14,11,12,6,7,15,9,8,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23BrSS1O1NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s6;s4s5s6;s5;s2s3s5;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23195.inp" -scrdir="/scratch/" chk=000199404.chk nprocshared=4 mem=3GB #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 000199404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 9 9 11 11 12 12 13 13 14 14 15 7 10 10 8 8 9 10 7 8 16 17 18 19 11 12 13 20 14 21 15 22 15 23 1.9104 1.8124 1.7545 1.623 1.2069 1.4476 1.4705 1.3883 1.5107 1.5102 1.1177 1.1167 1.1089 1.1106 1.4024 1.4023 1.3975 1.0898 1.3975 1.0897 1.3975 1.0917 1.3975 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 9 7 7 7 8 8 16 2 2 2 6 6 18 4 4 5 5 5 11 2 2 3 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 9 10 10 8 16 17 16 17 17 6 18 19 18 19 19 5 6 6 11 12 12 3 5 5 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 104.5974 116.6889 126.5906 116.6944 113.2208 110.4434 111.4613 107.968 108.9686 104.347 108.9931 110.4524 107.2737 112.041 111.6161 106.3455 118.6021 123.7268 117.6378 118.9922 119.2855 121.7181 116.8601 120.0233 123.1164 118.9796 120.762 120.258 118.9749 120.7772 120.2467 119.2808 119.8632 120.8561 119.2841 119.857 120.8588 119.1159 119.1217 121.7623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 5 5 12 12 5 5 11 11 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 23 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 3 5 4 6 4 6 11 12 11 12 2 3 2 3 2 18 19 2 18 19 2 18 19 4 5 4 5 4 5 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 13 43.0137 -80.4865 164.013 171.3413 -8.817 -5.4358 172.5431 176.4927 -5.5284 94.2278 -85.0383 -87.5052 93.2287 -10.3866 169.4448 171.542 -8.6267 -63.058 59.492 178.6363 175.7328 -61.7173 57.4271 60.2212 -177.2289 -58.0845 -136.4336 45.7 -13.839 168.2946 98.9242 -78.9422 -179.3469 0.8674 -0.0993 -179.885 179.3356 -1.0647 0.0902 179.6899 0.0726 -179.9082 179.8594 -0.1214 -0.0545 179.8613 -179.6564 0.2595 179.9597 -0.0403 -0.0597 179.9403 -179.9688 0.0312 0.1162 -179.8838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 6441 NPrTT= 31447 LenC2= 5919 LenP2D= 19329. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 7.56D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00773 0.00930 0.01034 0.01310 0.01752 0.02082 0.02084 0.02108 0.02112 0.02122 0.02122 0.02124 0.02184 0.02820 0.03967 0.04814 0.05040 0.05204 0.06215 0.09317 0.09737 0.11081 0.12211 0.15984 0.15989 0.16002 0.16028 0.17288 0.18022 0.19945 0.21627 0.22008 0.22619 0.24133 0.24552 0.24973 0.24999 0.25409 0.26096 0.27558 0.29909 0.30457 0.31237 0.31786 0.31905 0.32545 0.32759 0.34617 0.34680 0.34840 0.34858 0.35331 0.37633 0.41795 0.41817 0.44140 0.45378 0.45901 0.46051 0.46909 0.50275 0.94849 RFO step: Lambda=-3.40848814D-08. 1 2 0.00068547 0.00000019 0.00000019 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.70752 3.58554 3.44074 3.19782 2.37321 2.72450 2.77559 2.67808 2.89279 2.87965 2.08480 2.09360 2.08233 2.08123 2.66265 2.66264 2.66775 2.06814 2.66615 2.06746 2.66510 2.06604 2.66609 2.06600 1.78015 2.01035 2.22566 2.04390 1.97528 1.93966 1.91397 1.85324 1.90262 1.87558 1.90402 1.89800 1.83344 1.96414 1.94930 1.90974 2.09024 2.13236 2.06039 2.07798 2.09386 2.11114 2.03902 2.08391 2.16016 2.09034 2.09714 2.09568 2.08985 2.09840 2.09494 2.07508 2.10187 2.10624 2.07605 2.10165 2.10548 2.07944 2.07985 2.12389 0.74371 -1.40442 2.83578 3.05303 -0.07408 -0.02447 3.09649 -3.07585 0.04511 1.76194 -1.35869 -1.46002 1.70254 -0.34005 2.81709 2.89326 -0.23278 -1.12369 0.98445 3.14052 3.07602 -1.09903 1.05705 1.00484 3.11298 -1.01413 -2.40132 0.76143 -0.26883 2.89392 1.74700 -1.37343 -3.12774 0.02127 -0.00733 -3.14150 3.12573 -0.01985 0.00550 -3.14007 0.00399 -3.13894 3.13817 -0.00476 -0.00040 3.13957 -3.13802 0.00195 3.14123 0.00108 0.00097 -3.13917 3.14016 -0.00288 0.00019 3.14033 -0.00001 -0.00005 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00009 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00008 0.00008 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00006 -0.00001 0.00002 -0.00004 0.00012 0.00006 0.00001 0.00000 -0.00003 -0.00006 0.00003 -0.00005 0.00006 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00005 0.00008 0.00000 0.00007 -0.00001 0.00032 0.00042 0.00032 0.00042 -0.00005 0.00002 -0.00005 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00011 -0.00007 -0.00011 -0.00008 0.00000 -0.00015 -0.00007 -0.00002 0.00006 0.00002 0.00007 -0.00008 -0.00003 -0.00003 -0.00006 0.00007 0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00004 0.00000 -0.00019 0.00005 -0.00006 -0.00004 0.00007 -0.00003 -0.00016 0.00003 -0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00013 -0.00009 -0.00004 -0.00004 -0.00009 -0.00002 0.00004 0.00003 0.00010 -0.00005 0.00005 0.00006 -0.00001 -0.00008 0.00004 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00010 0.00005 0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00006 -0.00005 0.00019 0.00003 -0.00002 -0.00002 -0.00007 -0.00007 0.00075 0.00055 0.00079 0.00059 -0.00003 -0.00019 -0.00009 -0.00025 -0.00013 -0.00011 -0.00013 -0.00008 -0.00006 -0.00008 -0.00014 -0.00012 -0.00014 0.00014 0.00014 0.00002 0.00002 0.00017 0.00017 -0.00006 -0.00009 0.00015 0.00011 0.00007 0.00014 -0.00014 -0.00007 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00005 -0.00007 -0.00002 0.00007 -0.00011 0.00007 -0.00011 -0.00006 0.00012 -0.00010 0.00008 0.00001 -0.00028 0.00013 0.00002 -0.00004 0.00010 -0.00007 -0.00015 0.00006 -0.00009 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00004 0.00013 -0.00010 -0.00003 -0.00007 -0.00015 -0.00003 0.00006 -0.00001 0.00022 0.00001 0.00006 0.00006 -0.00005 -0.00015 0.00007 -0.00002 0.00002 0.00000 0.00006 -0.00001 -0.00005 -0.00010 0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00005 0.00003 0.00003 -0.00004 -0.00002 0.00006 0.00003 0.00004 -0.00010 0.00018 0.00009 0.00006 -0.00002 0.00000 -0.00008 0.00106 0.00096 0.00111 0.00101 -0.00007 -0.00017 -0.00014 -0.00024 -0.00016 -0.00010 -0.00016 -0.00008 -0.00003 -0.00008 -0.00025 -0.00019 -0.00025 0.00006 0.00014 -0.00013 -0.00005 0.00015 0.00024 -0.00004 -0.00002 0.00007 0.00009 0.00004 0.00008 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00004 -0.00008 0.00004 -0.00008 -0.00004 0.00008 -0.00008 0.00004 3.70753 3.58525 3.44087 3.19784 2.37318 2.72460 2.77552 2.67793 2.89284 2.87956 2.08478 2.09359 2.08233 2.08124 2.66265 2.66264 2.66772 2.06815 2.66614 2.06747 2.66507 2.06602 2.66603 2.06598 1.78010 2.01048 2.22556 2.04388 1.97520 1.93951 1.91394 1.85330 1.90261 1.87580 1.90403 1.89806 1.83350 1.96409 1.94916 1.90981 2.09022 2.13238 2.06040 2.07804 2.09386 2.11110 2.03892 2.08397 2.16021 2.09037 2.09712 2.09567 2.08989 2.09838 2.09491 2.07504 2.10191 2.10624 2.07600 2.10168 2.10551 2.07940 2.07983 2.12395 0.74374 -1.40438 2.83568 3.05321 -0.07399 -0.02441 3.09647 -3.07584 0.04504 1.76300 -1.35773 -1.45891 1.70355 -0.34012 2.81692 2.89312 -0.23302 -1.12386 0.98434 3.14036 3.07594 -1.09905 1.05696 1.00459 3.11279 -1.01438 -2.40126 0.76158 -0.26896 2.89387 1.74715 -1.37320 -3.12777 0.02126 -0.00726 -3.14141 3.12577 -0.01977 0.00544 -3.14009 0.00399 -3.13894 3.13815 -0.00478 -0.00042 3.13960 -3.13807 0.00194 3.14127 0.00100 0.00102 -3.13925 3.14012 -0.00280 0.00011 3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.002487 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.103890e-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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 9 9 11 11 12 12 13 13 14 14 15 7 10 10 8 8 9 10 7 8 16 17 18 19 11 12 13 20 14 21 15 22 15 23 1.9619 1.8974 1.8208 1.6922 1.2558 1.4417 1.4688 1.4172 1.5308 1.5238 1.1032 1.1079 1.1019 1.1013 1.409 1.409 1.4117 1.0944 1.4109 1.0941 1.4103 1.0933 1.4108 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 8 9 7 7 7 8 8 16 2 2 2 6 6 18 4 4 5 5 5 11 2 2 3 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 9 10 10 8 16 17 16 17 17 6 18 19 18 19 19 5 6 6 11 12 12 3 5 5 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 101.9949 115.1843 127.5207 117.1069 113.175 111.1343 109.6623 106.183 109.0124 107.4625 109.0922 108.7474 105.0482 112.5368 111.6868 109.4202 119.7618 122.1752 118.0519 119.0596 119.9696 120.9597 116.8271 119.3995 123.7678 119.7677 120.1572 120.0737 119.7394 120.2292 120.031 118.8931 120.4285 120.6784 118.949 120.4157 120.6352 119.1434 119.1667 121.6899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 5 5 12 12 5 5 11 11 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 18 19 3 5 4 6 4 6 11 12 11 12 2 3 2 3 2 18 19 2 18 19 2 18 19 4 5 4 5 4 5 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 42.6112 -80.4674 162.478 174.9256 -4.2443 -1.4021 177.4157 -176.233 2.5848 100.9515 -77.8472 -83.6528 97.5485 -19.4835 161.4075 165.7716 -13.3373 -64.383 56.4046 179.9385 176.2429 -62.9695 60.5643 57.573 178.3606 -58.1056 -137.5855 43.627 -15.403 165.8095 100.0955 -78.692 -179.2062 1.2189 -0.4198 -179.9947 179.0909 -1.1373 0.3154 -179.9128 0.2284 -179.8482 179.8037 -0.2729 -0.0231 179.8842 -179.7954 0.112 179.979 0.0621 0.0558 -179.8611 179.9181 -0.1651 0.0109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.14709999999985 AuxInfo=1/0/N:13,14,11,12,6,7,15,9,8,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23BrSS1O1NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s6;s4s5s6;s5;s2s3s5;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.618300 0.000000 6.542655 2.878478 0.000000 6.504974 4.356260 4.929369 0.000000 6.141329 2.728187 2.650197 2.285753 0.000000 8.390788 2.710907 4.588705 2.400242 2.530650 0.000000 9.039142 1.812353 4.343259 3.558116 2.966230 1.510711 0.000000 6.904506 3.158468 4.018890 1.206885 1.447552 1.510179 2.522285 0.000000 4.670854 4.067890 2.942841 2.700133 1.470541 3.858767 4.404582 2.483965 0.000000 6.886490 1.754499 1.623024 3.586336 1.388272 2.986316 2.822349 2.533479 2.433930 0.000000 4.171766 4.799022 3.549832 3.373321 2.475532 4.737386 5.064355 3.354641 1.402377 3.256556 0.000000 4.171883 4.949929 3.502048 3.315315 2.479221 4.595726 5.378137 3.282145 1.402339 3.306745 2.449708 0.000000 2.863712 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3.777232 6.058779 6.428416 4.614731 2.439958 4.535827 1.411713 2.834815 0.000000 2.921914 6.399405 4.584325 4.216787 3.783792 5.930989 6.728759 4.480570 2.438870 4.626514 2.833778 1.410868 2.463715 0.000000 1.961935 6.835999 4.968057 4.747491 4.261376 6.536494 7.143778 5.037755 2.792724 5.075553 2.430198 2.430623 1.410308 1.410833 0.000000 8.942944 3.801885 5.753594 2.516206 3.413527 1.103229 2.185928 2.115730 4.567458 4.084430 5.363851 5.248701 6.602235 6.506843 7.077884 0.000000 8.838477 2.944268 4.726310 3.022890 2.959937 1.107885 2.170722 2.156266 4.260601 3.227869 5.362921 4.733939 6.621191 6.119079 6.920458 1.782716 0.000000 8.939685 2.481580 4.808493 3.720052 3.193050 2.202410 1.101923 2.817348 4.441360 3.249898 4.770004 5.624267 6.153184 6.838630 7.042561 2.582560 3.107567 0.000000 10.180865 2.428601 5.311069 4.513513 4.029030 2.191416 1.101341 3.509393 5.469244 3.805036 6.127890 6.416144 7.529514 7.765893 8.230539 2.554594 2.519165 1.798391 0.000000 5.098035 4.521286 3.783813 3.777518 2.693576 4.687831 4.666728 3.523787 2.175416 3.265753 1.094414 3.441530 2.176951 3.928165 3.426120 5.268859 5.442365 4.209130 5.741717 0.000000 5.097264 5.050936 3.805791 3.245548 2.713411 4.394766 5.364815 3.208735 2.175881 3.485274 3.441690 1.094055 3.928852 2.175435 3.425842 5.059851 4.287664 5.783528 6.275699 4.341964 0.000000 3.024121 6.864527 5.313049 5.294890 4.658240 6.860897 7.095577 5.465272 3.434065 5.332433 2.179818 3.928102 1.093299 3.452974 2.181208 7.356545 7.513001 6.680067 8.188385 2.513862 5.022145 0.000000 3.024403 7.223875 5.328088 4.926397 4.668181 6.661546 7.572435 5.265151 3.433046 5.468701 3.927042 2.178903 3.452578 1.093278 2.181206 7.205804 6.719551 7.769912 8.570432 5.021437 2.511906 4.353743 0.000000 0.9285154 0.1553867 0.1414383 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 181 181 181 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6441 NPrTT= 31447 LenC2= 5899 LenP2D= 19231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 8.05D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1324.24006181915 -1323.84043022922 0.399631589930 -1324.29554496394 -0.455114734724 -1324.44109447843 -0.145549514490 -1324.47947454171 -0.038380063278 -1324.49206294219 -0.012588400482 -1324.49358806889 -0.001525126696 -1324.49398744632 -0.000399377427 -1324.49400446375 -0.000017017430 -1324.49400825560 -0.000003791851 -1324.49400882227 -0.000000566676 -1324.49400885771 -0.000000035439 -1324.49400885934 -0.000000001629 -1324.49400885974 -0.000000000399 -1324.49400885977 -0.000000000029 -1324.49400885977 -0.000000000005 -1324.49400886 16 1.311843942464e+03 -5.405642363535e+03 1.625195392304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969785. IVT= 121259 IEndB= 121259 NGot= 402653184 MDV= 260798060 LenX= 260798060 LenY= 260764130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.36913186e+00 8.00916716e-01 -1.78237793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019006616 0.000037535 -0.000073251 0.027547164 -0.031130659 0.002354521 -0.027017432 -0.050256972 0.010264118 -0.038255260 0.062120323 -0.006352685 -0.002997424 0.011666069 -0.001926936 0.010882242 0.021184618 0.009068064 0.016111359 0.017923828 -0.015066027 0.023216945 -0.050468379 0.006062007 0.012816716 0.003717927 -0.000974255 0.004834674 0.025695503 -0.003193293 0.005351279 0.000824533 -0.000004147 0.005281936 0.001023074 0.000016585 -0.003774281 -0.001264855 -0.010892736 -0.003299079 0.001259693 0.011021194 0.001628960 -0.000233419 -0.000165415 -0.006503299 -0.006595503 -0.000262599 -0.001282442 -0.003802499 -0.004856874 -0.001485319 -0.000120987 0.003255586 -0.005282615 -0.001609570 0.001754306 0.002140425 -0.000175933 -0.001916740 0.002045468 0.000120557 0.001924212 -0.001487082 0.000028242 -0.000703991 -0.001466318 0.000056873 0.000668358 0.062120323 0.015670159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1324.50922583798 -1324.50925346276 -0.000027624774 -1324.50925113896 0.000002323797 -1324.50925383357 -0.000002694610 -1324.50925388493 -0.000000051358 -1324.50925390306 -0.000000018129 -1324.50925390347 -0.000000000417 -1324.50925390358 -0.000000000107 -1324.50925390357 0.000000000007 -1324.50925390358 -0.000000000006 -1324.50925390 10 1.310985603004e+03 -5.367768832149e+03 1.606755059528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969785. IVT= 121259 IEndB= 121259 NGot= 402653184 MDV= 260798060 LenX= 260798060 LenY= 260764130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.128348 -88.066359 -18.777844 -14.090650 -10.042678 -10.026811 -9.975149 -9.972187 -9.964610 -9.948362 -9.934474 -9.933779 -9.933684 -9.933177 -7.729381 -7.668168 -5.752646 -5.747046 -5.739271 -5.691397 -5.685697 -5.678281 -0.994407 -0.911631 -0.813769 -0.784607 -0.755175 -0.745118 -0.705301 -0.686941 -0.672602 -0.617818 -0.592756 -0.579905 -0.566154 -0.518018 -0.476902 -0.462956 -0.448972 -0.444102 -0.429280 -0.418595 -0.404913 -0.400653 -0.396514 -0.374762 -0.371559 -0.357550 -0.350171 -0.339332 -0.335523 -0.328735 -0.315101 -0.288433 -0.260671 -0.253222 -0.251434 -0.242310 -0.231493 -0.220787 -0.198554 -0.110731 -0.068172 -0.060922 -0.052721 -0.049509 -0.024851 -0.007740 0.041748 0.049336 0.054730 0.057740 0.067518 0.078472 0.086726 0.092739 0.117194 0.122255 0.125986 0.134526 0.143049 0.147355 0.162102 0.164956 0.171575 0.198851 0.201309 0.216136 0.238264 0.245290 0.252089 0.263373 0.271659 0.278654 0.285292 0.294582 0.302009 0.308493 0.312281 0.329455 0.337738 0.341832 0.345016 0.357695 0.370632 0.380971 0.392321 0.395421 0.399670 0.402959 0.408252 0.415627 0.427686 0.435893 0.449586 0.465291 0.468786 0.487192 0.492754 0.511739 0.519406 0.535044 0.560857 0.569637 0.589428 0.599475 0.604182 0.621521 0.640579 0.641787 0.682585 0.690510 0.702358 0.717969 0.738305 0.758065 0.802846 0.807022 0.819351 0.850732 0.880377 0.894533 0.900572 0.931917 0.937227 0.959898 0.967990 1.018525 1.031744 1.071695 1.079142 1.114233 1.134698 1.156420 1.190643 1.284759 1.333439 1.450462 1.468757 1.667819 5.089633 5.103454 5.123284 5.168842 5.180023 5.192001 7.298206 7.443674 7.461877 22.281366 22.388977 22.397115 22.489563 22.523615 22.550691 22.602754 22.607320 22.667015 22.753211 31.500846 41.525427 191.556244 191.703102 121.095922 121.096044 29.116688 22.044950 15.957495 15.958686 15.957522 15.956081 15.956884 15.955473 15.954369 15.954906 15.954513 15.955010 18.392619 18.391431 17.452735 17.461193 17.472313 17.450498 17.462098 17.470617 2.456539 2.094525 1.428319 1.568566 1.060063 1.878241 1.620971 1.593426 2.039552 1.680795 1.962394 1.504348 1.646161 1.324118 1.175564 1.560432 1.379537 1.311806 1.419774 1.424480 1.261296 1.456200 1.683031 1.689042 1.524636 1.004396 1.780190 1.469963 1.462487 1.564452 1.809500 0.986334 0.784108 1.884892 1.238800 2.232989 1.259729 1.867923 1.935180 2.013466 1.614913 1.412406 1.431369 2.085356 2.091236 2.458003 0.295472 0.463274 1.701253 0.622466 1.746691 1.448728 1.451025 1.316779 1.303733 1.859488 1.235451 1.338451 1.311559 1.358092 1.370745 1.469999 1.510446 1.061576 1.424761 1.599429 1.344944 1.821755 1.429306 1.703396 1.996727 1.482375 1.358399 1.348027 1.649744 1.454947 1.595146 1.414624 1.520709 1.524591 2.011944 1.900345 1.927612 1.936509 1.916529 1.635220 2.139483 1.758406 2.314116 1.983489 2.012131 1.974117 1.690621 1.707751 2.784498 1.655468 1.897456 2.519133 1.946074 2.832975 2.667125 2.388652 3.108611 2.507705 2.614483 2.580438 2.059320 2.410604 2.102239 2.255520 2.326480 2.566731 2.462487 2.579996 2.651538 2.517035 2.748175 3.011130 2.836247 2.822696 3.010598 2.914405 3.009356 2.954503 2.840216 2.807469 3.089632 3.168549 2.615693 2.757426 2.709552 2.501767 2.687831 2.676432 2.728227 3.210153 4.077684 5.156523 13.842188 13.886389 13.850184 13.871000 13.899880 13.877678 24.910822 28.183843 9.732174 57.400666 57.406774 57.395128 57.402315 57.401719 57.407514 57.386396 57.386518 57.396065 57.383326 80.071359 105.844457 495.098951 495.265665 1.310985603004D+03 PT1805.100S Thu Nov 2 11:36:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br S S O N C C C C C C C C C C H H H H H H H H 0.032257 0.406287 0.185058 -0.153919 -0.181969 -0.462085 -0.725053 0.207752 0.458555 -0.717235 -0.303105 -0.292404 -0.157055 -0.161892 -0.240480 0.260571 0.262191 0.282588 0.285224 0.253392 0.253858 0.253691 0.253774 0.00000 -10.02681 -9.97515 -9.97219 -9.96461 -9.94836 -9.93447 -9.93378 -9.93368 -9.93318 -7.72938 -7.66817 -5.75265 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-0.00516 -0.14056 0.01780 0.01122 -0.01559 0.28266 0.01855 -0.08840 -0.07365 0.06456 0.03000 0.00506 -0.31446 0.24703 0.21281 -0.21072 -0.39379 0.14214 0.29244 0.29495 -0.50416 -0.23420 -0.57523 -0.87055 0.24413 0.02726 0.31230 0.36214 0.17769 0.27762 0.47838 0.90769 0.20871 0.04116 0.40485 0.02077 -1.11645 -1.85317 -0.03818 -0.34740 -0.11388 -0.00267 0.74216 -0.11864 -0.86945 0.74634 1.49650 0.78094 -0.10819 -0.08036 -0.30508 0.25111 0.07244 -0.14109 -1.16084 -0.06134 -0.96878 0.70182 -0.35191 0.02658 0.23715 1.22798 1.42556 -0.59512 -2.11685 0.40566 -0.34502 1.87323 1.27773 0.41298 0.24978 0.48838 -0.59087 0.52626 -0.26951 -0.55309 0.06234 0.00430 0.29975 -0.18268 1.00903 -0.93257 -0.89935 -0.04822 0.02576 1.45896 0.01118 -0.12550 -0.78927 0.24817 -1.91495 2.70252 -0.83889 1.90759 2.65489 0.56682 -0.03480 0.00336 0.00041 -0.07618 -0.00983 0.01307 0.03086 -0.36002 0.16157 -0.60652 -0.06621 -0.02271 -0.01793 0.11682 -0.01614 0.12241 -0.01782 0.02335 -0.02584 0.09019 -0.05994 0.00145 -0.01102 -0.00228 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.21447 0.78410 0.92622 1.35734 1.37509 0.16974 0.55516 0.54008 0.00892 0.02002 0.02782 0.74112 1.22722 0.97927 1.00656 1.09791 0.83125 1.79137 1.79503 1.80723 0.21176 0.21123 0.20945 0.61133 0.65930 0.81213 0.36392 0.48725 0.81612 0.74107 1.22732 0.97799 1.00864 1.07860 0.87962 1.80445 1.79457 1.79622 0.21033 0.21219 0.21233 0.77199 0.64221 0.65329 0.72144 0.43610 0.68696 1.13255 0.85911 0.97971 0.86065 1.25246 1.12672 0.98803 0.35394 0.28251 0.35786 1.15928 0.83088 0.82197 0.76956 0.96189 0.95965 1.14023 0.10953 -0.00439 0.43215 1.17422 0.81420 0.72447 0.63799 0.85084 0.93051 0.91386 0.05955 0.17734 0.16336 1.17432 0.81423 0.71741 0.78560 0.93828 0.78377 0.92437 0.24254 0.09605 0.21534 1.17461 0.81404 0.79578 0.26456 0.91293 0.82234 0.72256 0.06251 0.06034 0.15734 1.17437 0.81402 0.76028 0.35692 0.77751 0.84405 0.94612 -0.17852 0.19850 -0.16013 1.17464 0.81410 0.77491 0.69073 0.86331 0.87911 0.75692 0.22347 0.17012 0.28530 1.17439 0.81403 0.75710 0.53004 0.91972 0.76557 0.92697 0.06145 0.22403 0.13213 1.17440 0.81402 0.75824 0.52996 0.91900 0.76086 0.93090 0.03771 0.21520 0.14314 1.17439 0.81410 0.75630 0.52225 0.91333 0.77326 0.92870 -0.03353 0.21710 0.09385 1.17439 0.81409 0.75618 0.52709 0.91636 0.77321 0.92608 -0.01699 0.21922 0.07899 1.17455 0.81401 0.75029 0.67129 0.75850 0.81534 0.94457 -0.01832 0.26101 0.05209 0.50523 0.22887 0.50307 0.23516 0.50837 0.20872 0.50747 0.21050 0.51216 0.23734 0.51222 0.23858 0.51159 0.23474 0.51153 0.23493 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 Br S S O N C C C C C C C C C C H H H H H H H H 0.021030 0.340550 0.144690 -0.193525 -0.180738 -0.446341 -0.691904 0.213002 0.466872 -0.632620 -0.305438 -0.283425 -0.159732 -0.168620 -0.223330 0.265898 0.261775 0.282908 0.282031 0.250496 0.249201 0.253673 0.253544 0.00000 1.43085668e+00 7.12353779e-01 -2.92889517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6369 1.8106 -0.7445 4.1303 -100.9060 -128.3878 -101.5534 9.1009 -2.4238 1.8104 9.3764 -18.1054 8.7290 9.1009 -2.4238 1.8104 134.5518 92.8067 8.3566 9.0864 62.7947 -4.7717 5.4413 33.7984 1.4072 -3.9266 -5462.8658 -1349.7940 -392.7507 246.4197 -4.2224 181.2886 -1.2011 40.0678 14.6331 -1203.3996 -982.9582 -290.0615 9.6870 12.6860 56.6178 0 -1324.5092539 3.896E-9 2.343E-5 6.9711335,-13.4609209,6.4897874,6.7662708,-1.8020372,1.3459514 C01[X(C10H8Br1N1O1S2)] 1.4308567 0.7123538 -0.2928895 @ 0.000005348 -0.000007171 -0.000006853 0.000039327 0.000031009 -0.000008018 0.000022028 0.000007512 -0.000003967 0.000014809 -0.000027940 0.000004051 -0.000008527 -0.000071250 0.000021049 -0.000028940 0.000034401 0.000045908 -0.000004208 -0.000045751 -0.000014355 0.000037875 0.000023435 -0.000009121 0.000018489 -0.000007552 -0.000014414 -0.000080294 0.000090184 -0.000009825 -0.000015981 -0.000002677 0.000014711 -0.000010487 -0.000004903 -0.000014542 -0.000005393 -0.000004362 -0.000007394 -0.000021325 -0.000007797 -0.000002766 0.000040262 0.000003535 0.000003104 0.000001455 -0.000004480 -0.000013119 -0.000006154 -0.000013775 0.000000513 -0.000005158 0.000003889 0.000007628 0.000001988 0.000012611 0.000016672 0.000002786 0.000000624 -0.000001089 -0.000002682 -0.000002678 -0.000001456 0.000004067 -0.000000742 0.000002224 0.000000717 -0.000006121 -0.000008941 294.14709999999985 AuxInfo=1/0/N:13,14,11,12,6,7,15,9,8,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23BrSS1O1NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s6;s4s5s6;s5;s2s3s5;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000199404 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8BrNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.14709999999985 0 1 AuxInfo=1/0/N:13,14,11,12,6,7,15,9,8,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23BrSS1O1NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s6;s4s5s6;s5;s2s3s5;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23791.inp" -scrdir="/scratch/" chk=000199404-Freq.chk nprocshared=4 mem=3GB #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 000199404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000227 0.000046 0.036962 0.012052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.829915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.5188913699 183 411 183 61 61 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 23 23 23 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 0 294.14709999999985 AuxInfo=1/0/N:13,14,11,12,6,7,15,9,8,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23BrSS1O1NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s6;s4s5s6;s5;s2s3s5;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.766359 0.000000 6.694794 2.993288 0.000000 6.525994 4.502222 5.052486 0.000000 6.223300 2.803019 2.745527 2.335240 0.000000 8.462509 2.800620 4.688331 2.436681 2.543048 0.000000 9.090605 1.897384 4.492372 3.623719 2.978449 1.530797 0.000000 6.949941 3.251765 4.099570 1.255850 1.441743 1.523845 2.549797 0.000000 4.754657 4.138622 3.044974 2.700906 1.468778 3.859242 4.396433 2.457263 0.000000 6.994389 1.820761 1.692215 3.670449 1.417177 3.030058 2.889841 2.564338 2.462234 0.000000 4.241385 4.807785 3.622625 3.488637 2.480534 4.754354 5.027814 3.388833 1.409014 3.255560 0.000000 4.241589 5.095956 3.634506 3.171967 2.492032 4.593072 5.406217 3.206897 1.409007 3.380692 2.452191 0.000000 2.921153 6.171813 4.574368 4.462986 3.777233 6.058779 6.428417 4.614731 2.439957 4.535827 1.411713 2.834815 0.000000 2.921914 6.399405 4.584326 4.216787 3.783793 5.930988 6.728759 4.480570 2.438870 4.626514 2.833778 1.410867 2.463715 0.000000 1.961935 6.836000 4.968057 4.747492 4.261377 6.536494 7.143779 5.037756 2.792724 5.075554 2.430198 2.430623 1.410308 1.410833 0.000000 8.942944 3.801884 5.753594 2.516206 3.413527 1.103229 2.185928 2.115730 4.567458 4.084429 5.363850 5.248702 6.602235 6.506843 7.077884 0.000000 8.838477 2.944268 4.726311 3.022889 2.959937 1.107885 2.170722 2.156265 4.260601 3.227868 5.362921 4.733939 6.621191 6.119079 6.920459 1.782715 0.000000 8.939684 2.481580 4.808493 3.720051 3.193049 2.202410 1.101924 2.817347 4.441359 3.249897 4.770004 5.624267 6.153184 6.838629 7.042561 2.582560 3.107567 0.000000 10.180866 2.428602 5.311070 4.513512 4.029030 2.191416 1.101341 3.509393 5.469244 3.805037 6.127891 6.416145 7.529515 7.765893 8.230540 2.554594 2.519165 1.798391 0.000000 5.098035 4.521286 3.783813 3.777518 2.693575 4.687830 4.666728 3.523786 2.175415 3.265753 1.094415 3.441529 2.176951 3.928164 3.426121 5.268859 5.442364 4.209129 5.741717 0.000000 5.097265 5.050936 3.805791 3.245549 2.713411 4.394766 5.364815 3.208735 2.175881 3.485274 3.441690 1.094056 3.928852 2.175435 3.425842 5.059850 4.287664 5.783528 6.275699 4.341964 0.000000 3.024121 6.864527 5.313049 5.294890 4.658240 6.860896 7.095578 5.465271 3.434065 5.332433 2.179818 3.928102 1.093299 3.452974 2.181209 7.356544 7.513000 6.680066 8.188385 2.513862 5.022145 0.000000 3.024403 7.223876 5.328088 4.926397 4.668182 6.661546 7.572435 5.265151 3.433047 5.468701 3.927042 2.178903 3.452578 1.093278 2.181206 7.205804 6.719551 7.769911 8.570433 5.021437 2.511907 4.353743 0.000000 C10H8BrNOS2 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 0 294.14709999999985 AuxInfo=1/0/N:13,14,11,12,6,7,15,9,8,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23BrSS1O1NCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s6;s4s5s6;s5;s2s3s5;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9285154 0.1553867 0.1414382 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= 6441 NPrTT= 31447 LenC2= 5899 LenP2D= 19231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 8.05D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1324.24538168300 -1323.55282682292 0.692554860074 -1324.09086484974 -0.538038026816 -1324.40503588148 -0.314171031739 -1324.47515116454 -0.070115283062 -1324.50271623977 -0.027565075235 -1324.50793200369 -0.005215763914 -1324.50915613913 -0.001224135442 -1324.50923703982 -0.000080900685 -1324.50925200049 -0.000014960670 -1324.50925517717 -0.000003176685 -1324.50925572577 -0.000000548602 -1324.50925578682 -0.000000061051 -1324.50925579346 -0.000000006641 -1324.50925579434 -0.000000000874 -1324.50925579452 -0.000000000180 -1324.50925579450 0.000000000015 -1324.50925579454 -0.000000000035 -1324.50925579 18 1.310985622081e+03 -5.367768697677e+03 1.606754928432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970081. IVT= 121555 IEndB= 121555 NGot= 402653184 MDV= 260797764 LenX= 260797764 LenY= 260763834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652767 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144855715. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 4.84D+02 1.29D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 1.71D+02 2.56D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 2.25D+00 2.50D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 2.41D-03 6.97D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 6.26D-07 1.05D-04. 14 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.07D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 1.13D-14 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.317 -13.917 147.854 8.077 -2.537 111.883 432.586 -50.612 359.476 25.916 -16.980 224.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.700S Thu Nov 2 11:41:18 2017 -88.12835 -88.06636 -18.77784 -14.09065 -10.04268 -10.02681 -9.97515 -9.97219 -9.96461 -9.94836 -9.93447 -9.93378 -9.93368 -9.93318 -7.72938 -7.66817 -5.75264 -5.74704 -5.73927 -5.69140 -5.68570 -5.67829 -0.99441 -0.91163 -0.81377 -0.78461 -0.75517 -0.74512 -0.70530 -0.68694 -0.67260 -0.61782 -0.59276 -0.57991 -0.56615 -0.51802 -0.47690 -0.46296 -0.44897 -0.44410 -0.42928 -0.41860 -0.40491 -0.40065 -0.39652 -0.37476 -0.37156 -0.35755 -0.35017 -0.33933 -0.33552 -0.32874 -0.31510 -0.28843 -0.26067 -0.25322 -0.25143 -0.24231 -0.23149 -0.22079 -0.19856 -0.11073 -0.06817 -0.06092 -0.05272 -0.04951 -0.02486 -0.00774 0.04175 0.04934 0.05474 0.05775 0.06752 0.07847 0.08673 0.09274 0.11720 0.12226 0.12599 0.13453 0.14305 0.14736 0.16210 0.16496 0.17157 0.19885 0.20131 0.21614 0.23826 0.24529 0.25208 0.26338 0.27167 0.27866 0.28529 0.29459 0.30200 0.30849 0.31228 0.32946 0.33774 0.34183 0.34501 0.35769 0.37063 0.38097 0.39231 0.39542 0.39968 0.40295 0.40825 0.41562 0.42768 0.43588 0.44960 0.46528 0.46877 0.48718 0.49275 0.51175 0.51940 0.53503 0.56086 0.56961 0.58942 0.59946 0.60418 0.62152 0.64058 0.64177 0.68257 0.69050 0.70236 0.71797 0.73830 0.75807 0.80284 0.80704 0.81935 0.85073 0.88038 0.89454 0.90058 0.93192 0.93723 0.95989 0.96799 1.01853 1.03175 1.07168 1.07914 1.11424 1.13469 1.15642 1.19064 1.28477 1.33344 1.45046 1.46876 1.66784 5.08964 5.10345 5.12328 5.16885 5.18004 5.19201 7.29821 7.44368 7.46188 22.28137 22.38898 22.39712 22.48956 22.52362 22.55069 22.60275 22.60732 22.66701 22.75321 31.50084 41.52543 191.55624 191.70310 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 Br S S O N C C C C C C C C C C H H H H H H H H 0.021038 0.340549 0.144719 -0.193530 -0.180717 -0.446265 -0.691878 0.212983 0.466878 -0.632697 -0.305474 -0.283359 -0.159707 -0.168608 -0.223357 0.265880 0.261745 0.282893 0.282021 0.250493 0.249188 0.253659 0.253547 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 S S O N C C C C C C C C C C 0.021038 0.340549 0.144719 -0.193530 -0.180717 0.081360 -0.126964 0.212983 0.466878 -0.632697 -0.054981 -0.034171 0.093952 0.084939 -0.223357 0.00000 1.38798015e+00 -8.03483671e-01 2.61645074e-01 2.47317016e+02 -1.39167787e+01 1.47854360e+02 8.07681105e+00 -2.53733477e+00 1.11883030e+02 -7.3524 -5.6422 -2.5242 -0.0020 -0.0013 0.0011 26.5769 38.3461 40.9787 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 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 26.5511 38.3392 40.9736 67.0999 99.6924 140.5550 161.3412 203.7291 235.8357 268.7733 323.5891 337.2211 350.1961 404.8924 408.1601 427.1311 459.9406 494.4718 539.3843 555.1428 616.4299 620.3496 642.6639 681.5906 703.9530 776.6408 811.5762 822.3540 855.3067 907.2177 952.5578 966.1492 968.7722 992.1460 1008.1268 1038.6985 1057.9593 1106.0808 1131.5260 1150.1229 1176.1874 1189.0317 1242.4814 1266.0300 1284.8602 1287.7955 1327.8799 1367.4684 1388.0538 1436.6416 1449.8623 1467.4186 1590.0898 1592.6316 1617.5073 2999.1756 3039.8323 3079.9420 3117.2298 3154.5064 3158.2199 3176.0541 3179.9786 4.7563 11.4706 7.5662 5.1967 9.2413 9.7663 11.3080 2.8430 4.6298 15.4118 8.2523 8.7304 6.2052 6.1611 2.8670 9.8962 3.5443 3.5596 4.7561 6.3337 6.0986 6.7630 6.4307 4.5921 4.0801 3.4739 1.7123 1.2499 2.4243 4.1544 1.3873 1.3882 1.6835 5.6370 4.0697 2.8993 2.3882 1.3315 1.1754 2.4347 1.3748 2.4308 2.8448 2.8459 1.3404 1.2426 1.5337 6.5031 3.5220 1.0781 1.0903 2.4084 8.0574 6.4993 11.0302 1.0638 1.0585 1.0971 1.1082 1.0895 1.0893 1.0969 1.0979 0.0020 0.0099 0.0075 0.0138 0.0541 0.1137 0.1734 0.0695 0.1517 0.6560 0.5091 0.5849 0.4484 0.5951 0.2814 1.0638 0.4418 0.5128 0.8153 1.1501 1.3654 1.5334 1.5649 1.2569 1.1913 1.2345 0.6645 0.4980 1.0449 2.0145 0.7417 0.7635 0.9309 3.2692 2.4370 1.8430 1.5749 0.9598 0.8867 1.8975 1.1206 2.0248 2.5875 2.6875 1.3038 1.2141 1.5933 7.1648 3.9981 1.3110 1.3504 3.0556 12.0029 9.7129 17.0030 5.6378 5.7629 6.1315 6.3447 6.3876 6.4015 6.5192 6.5415 0.1003 0.8584 1.9736 4.0899 1.1197 1.3422 0.6219 2.8206 0.3926 5.4545 7.1671 10.2658 4.1862 7.1796 0.0294 1.2807 2.4000 8.7962 25.9697 10.2583 2.0696 0.3115 2.6717 7.6022 3.8423 67.2903 33.1154 0.2725 14.6258 18.1194 6.2876 0.0944 1.3368 24.7092 85.9068 77.9822 23.7508 9.0079 0.9491 156.7642 68.8112 87.1563 141.2048 157.4535 13.0151 0.3118 12.8132 0.7056 9.4686 19.4669 13.5889 104.4464 1.0249 18.5270 203.0422 5.1555 16.5795 7.0608 6.2258 2.7528 3.3563 5.0287 0.3740 35 16 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 -0.01 -0.02 0.03 0.00 -0.14 -0.01 0.00 0.00 -0.03 0.01 0.20 0.00 0.01 0.04 -0.02 -0.04 0.07 0.03 0.03 -0.03 -0.02 -0.01 0.11 0.00 0.01 0.03 0.01 0.00 -0.02 -0.02 -0.21 0.05 0.02 0.23 -0.01 -0.02 -0.22 0.04 0.02 0.23 -0.02 0.00 0.00 0.00 -0.03 -0.03 0.14 -0.06 -0.12 0.03 0.08 0.10 -0.01 0.03 0.01 -0.08 -0.04 -0.38 0.08 0.04 0.41 -0.02 -0.04 -0.39 0.05 0.04 0.40 -0.05 0.02 0.17 -0.06 -0.06 0.10 -0.11 -0.24 -0.09 0.16 0.20 -0.13 0.11 0.01 -0.11 0.06 0.12 0.06 -0.10 0.14 0.12 -0.16 0.12 -0.06 0.03 0.01 -0.20 0.06 -0.09 -0.05 0.05 -0.01 -0.14 0.05 0.02 -0.24 0.06 0.00 -0.07 0.02 0.03 -0.17 0.03 0.01 -0.06 0.01 0.23 0.08 -0.12 0.01 0.09 -0.13 0.26 0.08 -0.14 0.14 0.22 -0.28 -0.02 -0.12 0.05 0.03 -0.29 0.07 -0.02 0.00 0.00 0.04 -0.18 0.02 -0.02 -0.07 -0.06 0.08 -0.06 -0.15 0.06 0.07 0.21 -0.10 0.05 0.21 -0.01 0.05 0.06 -0.08 -0.04 -0.11 0.08 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