Gaussian 09 GINC-KIMIK2064 CBGUSER 000220187 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.0279999999999 0 1 AuxInfo=1/0/N:10,7,9,6,8,1,5,4,3,2/CRV:3.3,5.3,8.1,9.1/rA:18BrSO1O1NCCC3C3CHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s2s4;s9;s6;s7;s7;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12451.inp" -scrdir="/scratch/" chk=000220187.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 000220187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 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 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 6 7 9 8 9 8 17 18 7 8 11 12 13 10 14 15 16 1.976 1.8187 1.8343 1.2197 1.1938 1.3848 1.0064 1.0128 1.5113 1.5278 1.1207 1.1089 1.1159 1.4768 1.1001 1.1107 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 17 1 1 1 7 7 8 2 2 2 6 6 12 3 3 5 2 2 4 9 9 9 14 14 15 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 10 10 10 9 17 18 18 7 8 11 8 11 11 6 12 13 12 13 13 5 6 6 4 10 10 14 15 16 15 16 16 101.71 126.3099 118.2897 115.3978 109.4829 108.3003 105.7318 112.9087 111.2921 108.8338 106.8177 108.6204 109.9416 112.2624 112.6661 106.4907 120.346 123.411 116.2091 119.417 110.5504 130.0165 113.9073 109.262 111.7059 106.6735 107.8896 107.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 17 17 18 18 1 1 1 8 8 8 11 11 11 1 1 7 7 11 11 2 2 2 4 4 4 2 2 2 2 2 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 7 7 7 9 9 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 6 12 13 4 10 3 6 3 6 2 12 13 2 12 13 2 12 13 3 5 3 5 3 5 14 15 16 14 15 16 -102.0724 136.6304 20.4697 -23.7774 157.5405 -178.5048 -0.5517 2.105 -179.9418 -177.5988 -58.6412 61.5808 61.6644 -179.378 -59.156 -61.0762 57.8814 178.1034 -156.0502 26.0659 -34.6418 147.4743 89.4595 -88.4244 41.5508 -77.6166 164.1064 -136.9502 103.8824 -14.3946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 3160 NPrTT= 15269 LenC2= 3047 LenP2D= 10434. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.69D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00098 0.00460 0.01088 0.01281 0.01939 0.02717 0.03800 0.04016 0.04488 0.05637 0.06106 0.06312 0.07426 0.07758 0.11197 0.11256 0.13635 0.13982 0.15474 0.15995 0.16044 0.16580 0.16602 0.17879 0.22070 0.22485 0.23557 0.24801 0.24869 0.25630 0.27177 0.29553 0.29649 0.31706 0.32283 0.32548 0.32836 0.33513 0.33715 0.34567 0.36367 0.40092 0.45643 0.47068 0.48724 0.88030 1.02573 RFO step: Lambda=-1.55136166D-07. 1 2 3 0.00240083 0.00000452 0.00000000 0.00000434 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.91012 3.57984 3.56389 2.38530 2.34759 2.61062 1.92583 1.92692 2.88041 2.91893 2.08418 2.07698 2.08693 2.86101 2.08310 2.09070 2.08296 1.73020 2.13211 2.06302 2.07798 1.88355 1.88383 1.78446 1.98690 1.96244 1.94838 1.90080 1.88191 1.84755 1.94294 1.95204 1.93448 2.14664 2.13421 2.00209 2.13969 1.94912 2.19436 1.95438 1.89021 1.91742 1.88699 1.92472 1.88837 -2.11167 2.06102 -0.01017 -0.17815 2.95810 3.04058 -0.12427 0.05253 -3.11232 -2.96239 -0.88973 1.28496 1.23017 -2.98036 -0.80567 -1.00757 1.06508 -3.04341 -1.88973 1.27494 0.20074 -2.91777 2.44566 -0.67286 0.46970 -1.60936 2.61468 -2.67744 1.52668 -0.53246 0.00009 0.00003 0.00003 0.00002 0.00009 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00008 -0.00001 0.00004 0.00000 -0.00001 -0.00009 0.00005 0.00002 -0.00001 0.00006 -0.00003 0.00008 0.00000 -0.00008 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00075 -0.00012 0.00014 -0.00007 0.00005 0.00020 0.00009 0.00006 -0.00006 0.00015 -0.00011 -0.00001 -0.00003 0.00000 0.00006 -0.00001 -0.00002 0.00002 -0.00010 -0.00012 -0.00011 -0.00006 -0.00027 -0.00015 0.00016 0.00018 0.00007 -0.00019 0.00016 0.00028 -0.00006 0.00009 -0.00026 0.00015 -0.00001 -0.00012 0.00008 -0.00017 0.00009 -0.00017 0.00011 0.00009 -0.00017 -0.00004 0.00019 -0.00021 -0.00013 -0.00005 -0.00022 0.00006 -0.00196 -0.00134 0.00060 0.00122 -0.00039 -0.00035 -0.00067 -0.00011 -0.00007 -0.00039 -0.00052 -0.00047 -0.00079 -0.00121 -0.00182 -0.00137 -0.00199 -0.00092 -0.00153 0.00444 0.00469 0.00434 0.00473 0.00497 0.00462 0.00025 0.00019 0.00002 0.00004 0.00003 -0.00012 -0.00002 0.00002 0.00000 -0.00007 0.00001 0.00002 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00028 -0.00020 -0.00022 0.00001 0.00008 0.00002 -0.00026 0.00008 -0.00014 0.00006 0.00026 -0.00001 0.00010 -0.00010 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00009 0.00003 -0.00002 -0.00008 0.00006 -0.00094 -0.00091 -0.00085 0.00035 0.00016 0.00023 -0.00019 -0.00008 -0.00049 0.00054 0.00051 0.00073 0.00059 0.00056 0.00078 0.00048 0.00046 0.00067 -0.00061 -0.00020 -0.00039 0.00002 -0.00025 0.00016 0.00111 0.00112 0.00098 0.00091 0.00092 0.00078 0.00100 0.00007 0.00016 -0.00003 0.00007 0.00009 0.00008 0.00008 -0.00006 0.00009 -0.00010 0.00001 -0.00008 0.00000 0.00008 -0.00001 -0.00002 0.00004 -0.00008 -0.00012 -0.00009 0.00022 -0.00046 -0.00037 0.00017 0.00026 0.00009 -0.00045 0.00025 0.00014 0.00000 0.00035 -0.00028 0.00025 -0.00011 -0.00013 0.00008 -0.00019 0.00010 -0.00024 0.00019 0.00012 -0.00019 -0.00012 0.00025 -0.00115 -0.00103 -0.00090 0.00013 0.00021 -0.00173 -0.00153 0.00052 0.00073 0.00015 0.00017 0.00006 0.00048 0.00049 0.00039 -0.00003 -0.00002 -0.00012 -0.00182 -0.00202 -0.00176 -0.00196 -0.00117 -0.00138 0.00555 0.00580 0.00532 0.00563 0.00589 0.00541 3.91112 3.57991 3.56405 2.38527 2.34767 2.61071 1.92591 1.92700 2.88035 2.91902 2.08408 2.07699 2.08685 2.86101 2.08318 2.09068 2.08294 1.73023 2.13203 2.06290 2.07789 1.88377 1.88337 1.78409 1.98707 1.96270 1.94848 1.90035 1.88215 1.84769 1.94294 1.95238 1.93420 2.14689 2.13410 2.00196 2.13977 1.94894 2.19446 1.95414 1.89040 1.91754 1.88680 1.92460 1.88862 -2.11283 2.05998 -0.01107 -0.17802 2.95831 3.03885 -0.12580 0.05305 -3.11160 -2.96223 -0.88957 1.28502 1.23065 -2.97987 -0.80528 -1.00760 1.06506 -3.04353 -1.89155 1.27291 0.19899 -2.91974 2.44449 -0.67424 0.47525 -1.60356 2.62000 -2.67181 1.53257 -0.52706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000032 0.009137 0.002401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.300986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 6 7 9 8 9 8 17 18 7 8 11 12 13 10 14 15 16 2.0691 1.8944 1.8859 1.2622 1.2423 1.3815 1.0191 1.0197 1.5242 1.5446 1.1029 1.0991 1.1044 1.514 1.1023 1.1063 1.1023 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 17 1 1 1 7 7 8 2 2 2 6 6 12 3 3 5 2 2 4 9 9 9 14 14 15 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 10 10 10 9 17 18 18 7 8 11 8 11 11 6 12 13 12 13 13 5 6 6 4 10 10 14 15 16 15 16 16 99.133 122.1609 118.2024 119.0597 107.9195 107.9355 102.242 113.8408 112.4395 111.6341 108.9078 107.8253 105.8568 111.3224 111.8434 110.8374 122.9935 122.2811 114.7115 122.5951 111.6766 125.7276 111.9777 108.3011 109.8603 108.1167 110.2782 108.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 7 7 17 17 18 18 1 1 1 8 8 8 11 11 11 1 1 7 7 11 11 2 2 2 4 4 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 7 7 7 9 9 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 6 12 13 4 10 3 6 3 6 2 12 13 2 12 13 2 12 13 3 5 3 5 3 5 14 15 16 14 15 -120.9898 118.0877 -0.5826 -10.2074 169.4865 174.2123 -7.1203 3.0097 -178.3228 -169.7322 -50.978 73.6228 70.4835 -170.7623 -46.1614 -57.7295 61.0246 -174.3745 -108.2734 73.0486 11.5018 -167.1762 140.1259 -38.5521 26.9117 -92.2098 149.8099 -153.4059 87.4725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.0279999999999 AuxInfo=1/0/N:10,7,9,6,8,1,5,4,3,2/CRV:3.3,5.3,8.1,9.1/rA:18BrSO1O1NCCC3C3CHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s2s4;s9;s6;s7;s7;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.500323 0.000000 3.999895 2.782110 0.000000 5.172813 2.634546 3.022728 0.000000 2.914183 4.482498 2.260971 4.754571 0.000000 1.976010 2.679951 2.423632 3.856506 2.473992 0.000000 2.860156 1.818727 2.900609 2.940434 3.719967 1.511255 0.000000 2.852134 3.100645 1.219691 3.628556 1.384803 1.527799 2.532903 0.000000 5.309994 1.834267 2.614933 1.193823 4.677802 3.648728 2.833100 3.408648 0.000000 6.509604 2.728932 3.124111 2.423481 5.377340 4.708704 4.128346 4.198331 1.476758 0.000000 2.522178 2.887547 2.949737 4.667531 2.975244 1.120679 2.183989 2.166922 4.220141 5.081737 0.000000 3.040374 2.413556 3.977923 3.763359 4.586999 2.187062 1.108875 3.507539 3.681248 4.966951 2.543939 0.000000 3.076759 2.436672 3.093729 2.365260 3.885598 2.197467 1.115896 2.825974 2.721985 4.166318 3.132731 1.782504 0.000000 7.054496 2.821842 3.865923 3.229346 6.107354 5.164161 4.506181 4.862044 2.169755 1.100115 5.344555 5.182598 4.726765 0.000000 6.393581 3.076102 2.608311 3.035084 4.822034 4.574320 4.358174 3.786492 2.120545 1.110717 4.867420 5.299516 4.501662 1.773449 0.000000 7.295593 3.710850 3.876144 2.665137 6.067749 5.603385 4.965121 4.988102 2.144266 1.101668 6.082333 5.807366 4.802410 1.780032 1.779224 0.000000 2.477600 5.107863 3.196315 5.501788 1.006392 2.713862 4.076805 2.140330 5.490735 6.294333 3.118487 4.771108 4.268080 6.987080 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0.00293 -0.03577 -0.03755 0.00715 0.04533 -0.02440 -0.06360 -0.00495 0.01319 0.01025 0.00996 0.00211 -0.01513 -0.02996 0.03627 0.00744 0.03595 0.00545 -0.00706 -0.00555 -0.00429 0.05088 -0.01494 -0.02055 -0.02079 0.03232 -0.09688 0.03336 0.10435 -0.06472 -0.04324 0.02534 0.03094 -0.01647 0.05382 -0.00799 0.00773 -0.04795 0.09546 0.07737 -0.00976 -0.02163 0.00918 -0.00003 0.09370 0.06006 -0.03926 0.04918 0.04924 -0.07061 -0.06383 0.11608 -0.04156 -0.02271 0.09597 0.02365 -0.01695 -0.18788 -0.18450 -0.07585 -0.04793 -0.01909 -0.07121 0.00166 0.03143 -0.01323 0.04478 -0.05132 -0.24367 -0.06755 0.12808 -0.06850 -0.16509 0.74816 -0.58096 -0.66030 -0.43790 0.01682 -0.24088 -0.20824 0.31876 0.13901 -0.32254 -0.31061 -0.13972 0.16166 0.00009 -0.00632 -0.01219 0.14201 -0.03474 0.01416 0.00188 -0.00282 0.00046 -0.00102 -0.00121 -0.00375 0.00746 0.00361 0.00007 0.00005 0.00037 0.00067 -0.00065 0.00027 -0.00029 0.00021 0.00006 0.00108 -0.00042 -0.00005 -0.00006 -0.00573 -0.00729 0.00492 -0.00078 -0.00189 -0.00061 0.00506 0.01984 -0.07412 -0.09814 -0.01105 -0.04758 -0.01561 -0.03883 -0.01948 -0.00310 0.05223 -0.02899 -0.06014 -0.02024 0.01193 0.01691 0.01585 0.06487 0.03980 -0.04457 0.02827 0.00742 0.05903 -0.00173 -0.04646 -0.02601 -0.06001 0.37423 -0.06271 -0.25015 -0.49285 0.23828 -0.94451 0.16623 1.46645 -0.65954 -0.77510 0.15823 0.32310 -0.28265 0.19121 0.02969 -0.63267 0.26947 1.02658 0.21848 0.01069 0.04311 0.10747 0.06576 0.24067 0.39205 -0.50313 -0.30494 -0.00882 0.28991 0.17287 0.08849 0.32703 0.40796 0.43335 0.30175 -0.05371 -0.64884 -0.67174 -0.36790 0.06091 -0.17575 -0.34025 0.31900 0.97885 0.58027 -0.51590 0.72637 1.68822 -0.03735 -0.44420 0.34666 0.62370 -1.79845 0.99107 0.49812 -0.27212 -0.09267 -0.19652 -0.48244 -0.08706 -0.10518 0.14636 0.54013 0.09394 -0.13223 0.01399 0.02316 0.07394 -0.72019 0.20629 0.03152 -0.01013 -0.00843 -0.00887 0.00143 -0.03536 -0.00425 -0.00500 -0.01454 -0.00001 -0.00002 -0.00005 0.00018 0.00017 -0.00001 -0.00007 -0.00003 0.00002 -0.00015 0.00006 0.00000 -0.00003 0.00566 0.02256 0.10717 -0.05353 -0.02065 0.00868 0.05256 0.08837 -0.06929 0.16967 0.00794 0.15410 -0.02105 -0.00902 0.05488 -0.01183 -0.08620 -0.01003 0.05613 0.01112 -0.00640 -0.00165 -0.01505 0.02403 0.01751 -0.00567 -0.00209 -0.00036 0.00490 0.00374 0.00117 0.01250 -0.01344 0.02418 0.00337 -0.00233 0.01612 0.15435 0.02940 0.03043 -0.05817 -0.00528 -0.00618 -0.00392 -0.01152 -0.00944 -0.01299 0.01657 -0.07416 0.06826 0.05992 -0.03164 0.00944 0.00888 0.01090 0.00348 0.05276 0.11079 -0.14145 -0.05575 0.00403 0.05623 0.03853 0.06152 -0.04479 -0.10535 0.11944 0.04708 -0.00130 -0.02653 -0.00762 -0.06710 0.02565 0.02570 0.04295 -0.06994 0.04661 0.02342 -0.03266 0.16136 0.37892 -0.13287 -0.03239 -0.12950 -0.76163 0.50278 -0.02083 0.44569 0.48468 0.01971 0.27199 0.13538 -0.26031 0.28427 0.08190 -0.70704 -0.03329 0.08391 0.00099 -0.00536 -0.00785 0.02498 0.00596 -0.00350 0.00014 0.00646 -0.00265 -0.00172 -0.01077 0.00161 0.00116 0.00259 0.00005 -0.00005 -0.00002 0.00058 0.00036 -0.00003 0.00161 0.00057 0.00006 0.00077 -0.00003 -0.00004 0.00024 0.00435 0.01297 0.00502 -0.02004 0.00460 0.00711 0.02612 0.03188 -0.03764 0.06187 0.00080 0.07883 -0.00757 0.00369 0.03842 -0.00728 -0.07815 -0.00324 0.07333 0.01299 -0.01006 -0.00661 -0.01657 0.04136 0.03897 0.00500 -0.00952 -0.00307 0.01223 -0.01195 0.02264 0.04172 -0.07554 0.26286 -0.10826 -0.08936 0.20995 1.57548 0.14945 0.55673 -0.94064 -0.30749 0.52726 -0.16821 -0.32759 -0.00994 -0.12485 0.11385 -0.36307 0.23221 0.82172 -0.02341 0.14945 0.16067 -0.01982 -0.15073 0.41807 0.47012 -0.20789 0.31173 -0.08169 -0.01087 0.11550 0.12053 0.08761 -0.05203 0.37508 0.16908 0.25368 -0.09804 -0.00555 -0.36521 0.27450 0.05862 0.55620 -0.42241 -1.28142 -0.55649 0.83279 -0.18159 -1.52294 -0.15652 0.81279 0.07431 1.09709 -0.90735 -0.09336 -0.06829 -0.03978 -0.01020 -0.07067 0.20225 0.24372 -0.29599 -0.05162 0.43960 0.17506 -0.18932 -0.00827 0.02563 0.02496 -0.43422 0.11905 -0.04368 -0.00308 -0.05228 0.03095 0.00468 -0.02772 0.01046 -0.01294 -0.01027 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21385 0.77204 1.04506 1.28818 1.33687 0.27140 0.47971 0.50693 0.02531 0.01677 0.02581 0.74104 1.22735 0.97763 1.00784 1.07463 0.84631 1.79448 1.80458 1.79803 0.21177 0.20975 0.21081 0.64678 0.78117 0.69514 0.49763 0.71725 0.56571 1.13242 0.85926 0.96873 0.83907 1.13278 1.20703 1.08205 0.24575 0.38343 0.37352 1.13246 0.85919 0.97734 0.82874 1.12479 1.14160 1.14272 0.35262 0.33743 0.22619 1.15913 0.83126 0.82784 0.71990 0.98471 1.03124 1.13172 0.15758 0.30701 0.47260 1.17448 0.81396 0.72752 0.75628 0.75994 0.86676 0.94317 0.09858 0.12099 0.28818 1.17426 0.81420 0.71500 0.78772 0.80514 0.90500 0.96913 0.06718 0.19586 0.25988 1.17453 0.81415 0.79521 0.17731 0.85467 0.87245 0.76995 -0.00907 0.08803 0.12023 1.17463 0.81381 0.79929 0.41077 0.79745 0.82076 0.86319 0.11754 0.12557 0.07123 1.17415 0.81432 0.72791 0.69517 0.91279 0.89605 0.94915 0.16918 0.16774 0.23013 0.49899 0.16551 0.50433 0.19506 0.49382 0.18833 0.50484 0.24956 0.49481 0.21766 0.50524 0.24925 0.49067 0.18467 0.49239 0.17341 -1.7963 1.8535 1.1699 2.8339 -66.4396 -72.9070 -79.5580 -2.1230 1.8777 -2.2733 6.5286 0.0612 -6.5898 -2.1230 1.8777 -2.2733 16.6274 40.6932 -63.1554 -3.7535 46.5905 -27.9814 -6.2940 14.0925 -27.9125 0.9126 -1824.8565 -598.5614 -365.6487 -129.0230 94.8394 -157.6209 57.5876 67.7011 70.1733 -412.2053 -417.0705 -164.8525 22.9334 35.5546 -37.5168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.0279999999999 AuxInfo=1/0/N:10,7,9,6,8,1,5,4,3,2/CRV:3.3,5.3,8.1,9.1/rA:18BrSO1O1NCCC3C3CHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s2s4;s9;s6;s7;s7;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.661625 0.000000 3.806316 3.372314 0.000000 5.464344 2.761199 3.345150 0.000000 3.409352 4.432038 2.323981 5.457050 0.000000 2.069145 2.789862 2.462060 4.115147 2.465464 0.000000 2.923265 1.894368 2.864115 2.982663 3.798528 1.524249 0.000000 2.938654 3.338749 1.262249 4.124516 1.381482 1.544633 2.571481 0.000000 5.636890 1.885928 3.381235 1.242292 5.229717 3.941432 2.877412 3.990882 0.000000 7.014962 2.821018 4.345110 2.456004 6.091221 5.171375 4.265176 5.024040 1.513981 0.000000 2.542741 2.974748 3.280515 4.903112 2.647328 1.102901 2.196157 2.204183 4.497514 5.567587 0.000000 2.990377 2.464010 3.932930 3.643050 4.631464 2.179369 1.099089 3.520426 3.577462 4.948819 2.564116 0.000000 3.225341 2.439563 2.613371 2.277506 4.108975 2.189876 1.104354 2.755289 2.620502 4.116426 3.117870 1.814145 0.000000 7.348554 2.793240 4.978415 3.307332 6.423541 5.421441 4.536750 5.445121 2.180924 1.102328 5.611598 5.092784 4.633823 0.000000 7.167190 3.295459 4.034919 2.952709 5.727125 5.274659 4.648588 4.811655 2.137306 1.106349 5.671880 5.491181 4.484487 1.788180 0.000000 7.781748 3.737590 5.115059 2.668812 7.036263 6.055995 5.020506 5.913041 2.154295 1.102257 6.536577 5.627531 4.704279 1.808955 1.789018 0.000000 3.221472 4.857378 3.240592 6.193028 1.019107 2.629453 4.118801 2.108528 5.920633 6.822011 2.483632 4.769095 4.605209 7.045754 6.533192 7.803564 0.000000 4.273654 5.112136 2.556252 5.857467 1.019683 3.404829 4.624108 2.068741 5.663294 6.379950 3.644708 5.532093 4.787947 6.783985 5.853753 7.287665 1.757221 0.000000 1.4565873 0.3838205 0.3493555 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15269 LenC2= 3008 LenP2D= 10128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.70D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -811.124360818621 -810.754488787887 0.369872030734 -811.271289224163 -0.516800436276 -811.338445240992 -0.067156016829 -811.367703113257 -0.029257872265 -811.390483467269 -0.022780354012 -811.392428378154 -0.001944910885 -811.392492682131 -0.000064303977 -811.392494455137 -0.000001773006 -811.392494766892 -0.000000311755 -811.392494843862 -0.000000076971 -811.392494857018 -0.000000013156 -811.392494857904 -0.000000000886 -811.392494857967 -0.000000000063 -811.392494857958 0.000000000009 -811.392494858 15 8.003354890660e+02 -3.141187343674e+03 9.131259257325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.06724369e-01 7.29228732e-01 4.60259535e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020793526 -0.022296276 0.000284505 0.023762421 -0.008958440 0.038249329 0.051353621 0.032006562 -0.016072715 -0.016305223 -0.026497001 -0.080028722 0.002096990 0.009279010 -0.000583577 -0.000187701 0.006887656 0.014927434 -0.004545424 -0.021464567 -0.012026566 -0.059882914 -0.003513230 0.002436570 0.012229931 0.016295570 0.059283118 0.015040180 0.023647946 -0.004178911 0.000256719 -0.002813534 -0.009703366 -0.001134287 0.005898818 0.000040377 0.001027172 0.005168265 0.005700110 -0.000963970 -0.003796379 0.003105307 -0.001358682 -0.004785502 -0.000250599 -0.000059819 -0.001721612 -0.002380643 -0.006905031 -0.010170320 0.003153528 0.006369545 0.006833033 -0.001955180 0.080028722 0.021153299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.418666559469 -811.418767971000 -0.000101411532 -811.418765459921 0.000002511080 -811.418768201358 -0.000002741437 -811.418768268598 -0.000000067240 -811.418768278861 -0.000000010263 -811.418768279056 -0.000000000195 -811.418768279138 -0.000000000082 -811.418768279143 -0.000000000005 -811.418768279 9 7.995831904848e+02 -3.080828849100e+03 8.833457060791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 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 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 -88.100298 -18.780581 -18.753118 -14.039535 -10.028027 -10.018465 -9.987488 -9.943607 -9.917168 -7.701532 -5.724234 -5.719213 -5.712223 -0.980293 -0.966506 -0.847462 -0.778998 -0.730777 -0.698130 -0.656851 -0.599718 -0.539643 -0.504663 -0.484692 -0.468021 -0.430247 -0.412077 -0.402324 -0.397471 -0.384271 -0.381396 -0.358568 -0.350895 -0.333701 -0.329074 -0.302475 -0.262092 -0.258583 -0.245786 -0.229166 -0.226938 -0.219113 -0.101630 -0.064744 -0.022297 -0.013052 0.016926 0.026220 0.042120 0.058208 0.074391 0.097234 0.103544 0.115628 0.129404 0.139914 0.151051 0.155824 0.163237 0.178845 0.200282 0.205562 0.232460 0.245406 0.252298 0.262127 0.293777 0.303021 0.325397 0.336361 0.357070 0.365342 0.368161 0.382864 0.399707 0.413999 0.422209 0.442885 0.461814 0.478675 0.488075 0.500562 0.511267 0.516056 0.536256 0.593286 0.607751 0.642372 0.658181 0.692792 0.737021 0.760913 0.798684 0.811311 0.839176 0.872069 0.888825 0.897528 0.910354 0.931250 0.977752 1.050198 1.056488 1.070521 1.100508 1.159118 1.185425 1.244104 1.315500 1.618492 1.678035 5.126669 5.138598 5.208307 6.444460 7.453318 22.365679 22.376975 22.512948 22.596997 22.605508 31.432558 41.498140 41.535313 191.644711 121.096032 29.116727 29.117374 22.045873 15.959147 15.957672 15.958694 15.956325 15.955123 18.392355 17.453110 17.460996 17.470977 2.684988 2.497938 2.120784 1.162342 1.462952 1.357258 1.669010 1.696579 1.626053 1.354904 1.746480 1.345784 1.360275 1.191027 1.299844 1.673979 1.457113 1.780956 1.696880 1.600068 1.597306 1.619007 1.668543 0.971871 0.849699 1.799311 2.273010 2.083955 2.203273 1.608067 2.117600 2.034213 1.885940 0.793239 2.120895 0.568815 0.568120 0.914846 1.205886 1.227274 1.375603 1.452379 1.100631 1.124176 1.465964 1.076527 1.367302 1.434114 1.309989 1.273568 1.270753 1.483891 1.563848 1.416665 1.579835 1.696043 2.091509 1.719556 2.022910 1.539340 1.519466 2.077721 1.927804 1.776551 1.544093 1.301422 2.785921 2.562243 2.014587 2.360504 3.018833 2.583935 2.347618 2.384909 2.435274 2.414170 2.785741 2.611862 2.448522 2.728592 2.854087 2.830036 2.849937 2.973510 2.947203 2.942098 3.086188 3.125255 2.583195 2.566943 2.649223 2.787478 2.745860 2.586599 2.737954 3.414659 5.072535 5.133522 13.875814 13.840899 13.784657 4.612695 28.391508 57.407550 57.399449 57.396513 57.385964 57.377141 80.073332 105.846393 105.845479 495.201067 7.995831904848D+02 PT1921.400S Wed Dec 6 06:15:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O O N C C C C C H H H H H H H H 0.018077 0.192101 -0.224040 -0.123072 -0.622991 -0.549859 -0.693369 0.342540 0.005754 -0.736608 0.335505 0.300615 0.317855 0.245606 0.287528 0.245503 0.324658 0.334196 0.00000 -10.01846 -9.98749 -9.94361 -9.91717 -7.70153 -5.72423 -5.71921 -5.71222 -0.98029 -0.96651 -0.84746 -0.77900 -0.73078 -0.69813 -0.65685 -0.59972 -0.53964 -0.50466 -0.48469 -0.46802 -0.43025 -0.41208 -0.40232 -0.39747 -0.38427 -0.38140 -0.35857 -0.35089 -0.33370 -0.32907 -0.30248 -0.26209 -0.25858 -0.24579 -0.22917 -0.22694 -0.21911 -0.10163 -0.06474 -0.02230 -0.01305 0.01693 0.02622 0.04212 0.05821 0.07439 0.09723 0.10354 0.11563 0.12940 0.13991 0.15105 0.15582 0.16324 0.17885 0.20028 0.20556 0.23246 0.24541 0.25230 0.26213 0.29378 0.30302 0.32540 0.33636 0.35707 0.36534 0.36816 0.38286 0.39971 0.41400 0.42221 0.44288 0.46181 0.47868 0.48807 0.50056 0.51127 0.51606 0.53626 0.59329 0.60775 0.64237 0.65818 0.69279 0.73702 0.76091 0.79868 0.81131 0.83918 0.87207 0.88882 0.89753 0.91035 0.93125 0.97775 1.05020 1.05649 1.07052 1.10051 1.15912 1.18543 1.24410 1.31550 1.61849 1.67803 5.12667 5.13860 5.20831 6.44446 7.45332 22.36568 22.37698 22.51295 22.59700 22.60551 31.43256 41.49814 41.53531 191.64471 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 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 -88.10030 -18.78058 -18.75312 -14.03954 -10.02803 -10.01846 -9.98749 -9.94361 -9.91717 -7.70153 -5.72423 -5.71921 -5.71222 -0.98029 -0.96651 -0.84746 -0.77900 -0.73078 -0.69813 -0.65685 -0.59972 -0.53964 -0.50466 -0.48469 -0.46802 -0.43025 -0.41208 -0.40232 -0.39747 -0.38427 -0.38140 -0.35857 -0.35089 -0.33370 -0.32907 -0.30248 -0.26209 -0.25858 -0.24579 -0.22917 -0.22694 -0.21911 -0.10163 -0.06474 -0.02230 -0.01305 0.01693 0.02622 0.04212 0.05821 0.07439 0.09723 0.10354 0.11563 0.12940 0.13991 0.15105 0.15582 0.16324 0.17885 0.20028 0.20556 0.23246 0.24541 0.25230 0.26213 0.29378 0.30302 0.32540 0.33636 0.35707 0.36534 0.36816 0.38286 0.39971 0.41400 0.42221 0.44288 0.46181 0.47868 0.48807 0.50056 0.51127 0.51606 0.53626 0.59329 0.60775 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0.55399 -0.00204 -0.74825 0.13649 -0.35104 0.06979 -0.15053 -0.03044 0.20569 -0.73824 -0.02573 0.03792 -0.00166 0.00213 -0.01493 0.02430 0.00653 0.00059 -0.00259 0.00520 -0.00080 -0.00223 -0.01246 0.00052 -0.00178 0.00209 0.00005 -0.00004 0.00008 0.00058 0.00034 0.00015 0.00159 0.00080 0.00012 0.00063 0.00001 -0.00032 -0.00016 -0.00045 0.01250 -0.00027 -0.02130 0.00212 0.00541 0.02257 0.04204 -0.02758 0.09031 -0.00378 -0.06529 -0.00014 -0.00404 -0.00445 0.03673 0.07708 -0.01634 -0.04913 0.03952 -0.02346 -0.01645 -0.02249 -0.01434 0.01049 -0.00600 0.00561 -0.00148 0.01916 0.00021 -0.00039 0.01908 0.04349 -0.37243 0.10114 -0.30563 0.22361 1.27951 -1.17141 -0.33310 -0.10262 0.50411 -0.22037 0.21075 0.74590 0.00509 0.00847 -0.26792 -0.44485 -0.08168 -0.38391 -0.42376 0.29575 0.05887 0.03440 -0.11568 -0.08089 -0.35446 0.34185 -0.30779 0.07016 -0.46380 0.34922 0.00531 -0.25100 -0.06682 -0.04642 0.30565 0.07486 0.10627 -0.01933 -0.09567 -0.07711 0.34226 0.35539 -0.18428 -0.50983 0.78504 -1.46438 0.75853 -1.36337 0.02366 -0.30724 0.05821 0.71798 0.38260 -1.49763 0.05753 -0.15212 0.06660 -0.05499 0.39704 -0.08569 -0.14018 -0.07178 0.61652 0.14601 -0.26914 0.03639 0.00605 -0.01477 0.12513 -0.07862 0.00610 -0.05184 -0.06086 -0.00089 0.01541 -0.03053 0.00490 -0.02141 -0.01003 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21638 0.76811 1.11485 1.18681 1.33689 0.35995 0.41655 0.52073 0.02836 0.02368 0.02705 0.74108 1.22729 0.97846 1.00771 1.07992 0.86530 1.79383 1.80378 1.79690 0.21195 0.21026 0.21128 0.63535 0.76478 0.67617 0.51100 0.76537 0.59215 1.13254 0.85916 0.97633 0.85831 1.10231 1.23845 1.03156 0.33203 0.42037 0.27657 1.13257 0.85910 0.98250 0.86051 1.18569 1.08766 1.08825 0.38282 0.33675 0.23801 1.15913 0.83130 0.82577 0.73444 1.03708 1.02483 1.07900 0.28489 0.26752 0.35749 1.17459 0.81395 0.73265 0.75905 0.77986 0.81247 0.93021 0.12883 0.15004 0.25283 1.17434 0.81416 0.71851 0.79384 0.78879 0.89248 0.96479 0.04728 0.20958 0.23373 1.17459 0.81422 0.79351 0.20991 0.80590 0.84655 0.81277 0.04782 0.09715 0.07868 1.17477 0.81397 0.80151 0.44379 0.81860 0.77395 0.82763 0.10651 0.13740 0.07053 1.17420 0.81433 0.72970 0.70177 0.89029 0.89931 0.94785 0.15729 0.17272 0.21464 0.50949 0.17593 0.50814 0.20236 0.49385 0.16617 0.50569 0.25297 0.49882 0.23665 0.50329 0.24243 0.49081 0.17699 0.48668 0.17102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O O N C C C C C H H H H H H H H 0.000644 0.127392 -0.227633 -0.153861 -0.601448 -0.534458 -0.637490 0.318897 0.031331 -0.702099 0.314582 0.289502 0.339984 0.241347 0.264538 0.254282 0.332191 0.342297 0.00000 -4.00763198e-01 9.66327813e-01 1.35222361e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0186 2.4562 3.4370 4.3455 -62.1637 -72.1152 -81.2569 -3.4984 -1.6879 0.5125 9.6816 -0.2699 -9.4116 -3.4984 -1.6879 0.5125 37.6701 57.0128 -41.0470 -1.2276 59.4041 -5.0505 -4.2993 14.7100 -17.1374 -6.2368 -2071.3472 -650.3558 -380.6858 -203.1043 27.6227 -218.8363 39.0145 40.0402 49.5627 -440.5822 -452.3444 -184.8673 28.6592 21.6621 -57.3648 0 -811.4187683 8.854E-9 4.343E-5 7.1979996,-0.2006949,-6.9973047,-2.6009518,-1.2549396,0.3810607 C01[X(C5H8Br1N1O2S1)] -0.4007632 0.9663278 1.3522236 @ -0.000097638 -0.000016693 -0.000032559 -0.000022120 0.000067532 0.000042617 0.000022108 -0.000027374 -0.000013445 0.000004112 -0.000042243 -0.000077869 -0.000002144 -0.000064748 0.000070161 0.000148243 0.000050701 0.000129776 0.000002693 -0.000000042 -0.000071593 -0.000002325 0.000064663 -0.000054209 0.000015055 0.000024951 0.000040815 -0.000030515 -0.000008822 -0.000015119 -0.000022202 -0.000014178 -0.000028984 -0.000014091 -0.000011895 -0.000020881 0.000005259 -0.000040797 0.000029261 0.000016989 -0.000003621 0.000011373 -0.000000610 -0.000000092 0.000008172 0.000016859 0.000004516 0.000003927 -0.000034952 -0.000002703 0.000008360 -0.000004721 0.000020844 -0.000029803 218.0279999999999 AuxInfo=1/0/N:10,7,9,6,8,1,5,4,3,2/CRV:3.3,5.3,8.1,9.1/rA:18BrSO1O1NCCC3C3CHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s2s4;s9;s6;s7;s7;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000220187 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8BrNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.0279999999999 0 1 AuxInfo=1/0/N:10,7,9,6,8,1,5,4,3,2/CRV:3.3,5.3,8.1,9.1/rA:18BrSO1O1NCCC3C3CHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s2s4;s9;s6;s7;s7;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32454.inp" -scrdir="/scratch/" chk=000220187-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 000220187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 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 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 (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| 0.000155 0.000056 0.032956 0.012666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.198303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.4812148391 125 279 125 42 42 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.0279999999999 AuxInfo=1/0/N:10,7,9,6,8,1,5,4,3,2/CRV:3.3,5.3,8.1,9.1/rA:18BrSO1O1NCCC3C3CHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s2s4;s9;s6;s7;s7;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.661625 0.000000 3.806316 3.372314 0.000000 5.464343 2.761199 3.345150 0.000000 3.409353 4.432039 2.323981 5.457050 0.000000 2.069146 2.789862 2.462059 4.115147 2.465464 0.000000 2.923265 1.894368 2.864114 2.982663 3.798527 1.524249 0.000000 2.938654 3.338749 1.262249 4.124516 1.381482 1.544632 2.571480 0.000000 5.636889 1.885928 3.381234 1.242292 5.229717 3.941432 2.877412 3.990881 0.000000 7.014961 2.821018 4.345109 2.456004 6.091221 5.171374 4.265175 5.024039 1.513981 0.000000 2.542741 2.974749 3.280514 4.903112 2.647327 1.102901 2.196156 2.204182 4.497514 5.567586 0.000000 2.990377 2.464010 3.932929 3.643050 4.631463 2.179369 1.099089 3.520426 3.577461 4.948819 2.564116 0.000000 3.225341 2.439563 2.613370 2.277506 4.108975 2.189876 1.104355 2.755288 2.620502 4.116426 3.117870 1.814144 0.000000 7.348554 2.793240 4.978415 3.307333 6.423541 5.421441 4.536750 5.445120 2.180924 1.102329 5.611598 5.092785 4.633823 0.000000 7.167189 3.295458 4.034918 2.952710 5.727125 5.274658 4.648587 4.811655 2.137306 1.106349 5.671879 5.491180 4.484487 1.788180 0.000000 7.781748 3.737589 5.115058 2.668812 7.036263 6.055994 5.020506 5.913040 2.154295 1.102257 6.536577 5.627531 4.704279 1.808954 1.789017 0.000000 3.221473 4.857378 3.240592 6.193028 1.019107 2.629453 4.118801 2.108529 5.920632 6.822011 2.483631 4.769095 4.605208 7.045755 6.533192 7.803564 0.000000 4.273654 5.112136 2.556252 5.857467 1.019683 3.404828 4.624107 2.068741 5.663293 6.379949 3.644707 5.532093 4.787946 6.783985 5.853753 7.287664 1.757221 0.000000 C5H8BrNO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.0279999999999 AuxInfo=1/0/N:10,7,9,6,8,1,5,4,3,2/CRV:3.3,5.3,8.1,9.1/rA:18BrSO1O1NCCC3C3CHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s2s4;s9;s6;s7;s7;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 1.4565872 0.3838206 0.3493555 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= 3160 NPrTT= 15269 LenC2= 3008 LenP2D= 10128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.70D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -811.124849128119 -810.255729400130 0.869119727989 -810.923299098950 -0.667569698820 -811.364760596774 -0.441461497825 -811.350382761107 0.014377835667 -811.375993985478 -0.025611224371 -811.417700800571 -0.041706815093 -811.418690770308 -0.000989969737 -811.418737929638 -0.000047159330 -811.418757815874 -0.000019886236 -811.418758285447 -0.000000469573 -811.418758347909 -0.000000062462 -811.418758350172 -0.000000002263 -811.418758350642 -0.000000000470 -811.418758350666 -0.000000000025 -811.418758350666 0.000000000000 -811.418758351 16 7.995833329183e+02 -3.080829185555e+03 8.833458794467e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32036118. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 6.12D-15 1.75D-09 XBig12= 2.61D+02 6.24D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.12D-15 1.75D-09 XBig12= 8.78D+01 1.82D+00. 54 vectors produced by pass 2 Test12= 6.12D-15 1.75D-09 XBig12= 4.31D-01 8.83D-02. 54 vectors produced by pass 3 Test12= 6.12D-15 1.75D-09 XBig12= 2.44D-04 2.16D-03. 39 vectors produced by pass 4 Test12= 6.12D-15 1.75D-09 XBig12= 4.27D-08 2.35D-05. 4 vectors produced by pass 5 Test12= 6.12D-15 1.75D-09 XBig12= 2.19D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.75D-09 XBig12= 4.72D-16 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 262 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.952 -11.723 78.420 -4.753 -4.361 81.689 258.266 -29.721 118.839 -22.310 -14.750 197.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.500S Wed Dec 6 06:17:23 2017 -88.10030 -18.78058 -18.75311 -14.03953 -10.02802 -10.01846 -9.98749 -9.94360 -9.91716 -7.70153 -5.72423 -5.71921 -5.71222 -0.98029 -0.96650 -0.84746 -0.77900 -0.73078 -0.69813 -0.65685 -0.59972 -0.53964 -0.50466 -0.48469 -0.46802 -0.43024 -0.41207 -0.40232 -0.39747 -0.38427 -0.38139 -0.35857 -0.35089 -0.33370 -0.32907 -0.30248 -0.26209 -0.25858 -0.24578 -0.22916 -0.22694 -0.21911 -0.10163 -0.06474 -0.02230 -0.01305 0.01693 0.02622 0.04213 0.05821 0.07440 0.09724 0.10355 0.11563 0.12940 0.13992 0.15106 0.15583 0.16324 0.17885 0.20029 0.20557 0.23247 0.24541 0.25231 0.26213 0.29378 0.30305 0.32541 0.33637 0.35707 0.36535 0.36819 0.38286 0.39971 0.41401 0.42221 0.44287 0.46183 0.47868 0.48809 0.50056 0.51127 0.51605 0.53627 0.59329 0.60774 0.64238 0.65820 0.69280 0.73702 0.76092 0.79870 0.81132 0.83915 0.87208 0.88883 0.89752 0.91036 0.93125 0.97775 1.05020 1.05649 1.07052 1.10051 1.15913 1.18544 1.24410 1.31549 1.61849 1.67804 5.12668 5.13858 5.20830 6.44447 7.45332 22.36568 22.37698 22.51295 22.59700 22.60551 31.43256 41.49814 41.53532 191.64471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O O N C C C C C H H H H H H H H 0.000666 0.127266 -0.227680 -0.153888 -0.601437 -0.534442 -0.637350 0.318953 0.031353 -0.702058 0.314555 0.289494 0.339954 0.241339 0.264528 0.254271 0.332173 0.342302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br S O O N C C C C C 0.000666 0.127266 -0.227680 -0.153888 0.073038 -0.219887 -0.007902 0.318953 0.031353 0.058081 0.00000 1.76300688e-01 8.34343385e-01 -1.48183341e+00 1.52951912e+02 -1.17230310e+01 7.84203215e+01 -4.75277333e+00 -4.36097472e+00 8.16892883e+01 -6.1595 -0.0009 0.0013 0.0014 3.2590 8.1445 36.5029 43.8922 48.5415 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 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 36.4177 43.8525 48.4934 82.4886 101.8275 133.9742 151.7668 206.2549 212.0449 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