Gaussian 09 GINC-KIMIK2035 CBGUSER 000088677 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.0719999999999 0 1 AuxInfo=1/0/N:11,8,7,10,12,4,9,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18BrSN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1s6;s7s9;s8;s3s11;s7;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-747.inp" -scrdir="/scratch/" chk=000088677.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 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 R18 R19 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 10 11 11 12 9 6 18 5 12 5 7 8 6 9 10 13 11 14 10 15 12 16 17 1.905 1.8116 1.3412 1.3466 1.3528 1.4106 1.4052 1.4014 1.392 1.3972 1.392 1.0877 1.3874 1.0876 1.3894 1.0868 1.3801 1.0836 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 3 3 4 2 2 5 4 4 10 4 4 11 1 1 6 7 7 9 8 8 12 3 3 11 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 12 7 8 8 4 6 6 5 9 9 10 13 13 11 14 14 6 10 10 9 15 15 12 16 16 11 17 17 96.905 118.2161 120.3343 118.0862 121.5795 121.8458 120.0874 118.0668 118.1826 120.201 121.6163 120.3926 120.6025 119.005 120.2011 120.7173 119.0815 123.6932 116.296 120.0108 119.5793 118.9026 121.5182 117.5368 121.1757 121.2875 124.1139 115.0522 120.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 2 2 5 5 4 4 13 13 4 4 14 14 1 1 6 6 8 8 16 16 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 5 5 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 5 9 4 6 11 17 3 6 3 6 10 13 10 13 11 14 11 14 2 9 2 9 1 10 1 10 9 15 9 15 12 16 12 16 7 15 7 15 3 17 3 17 0.25 -179.7961 0.0045 179.9909 -0.0004 179.998 179.9907 0.0041 -0.0087 -179.9953 0.005 179.9919 -179.9957 -0.0088 0.0088 -179.9987 -179.9905 0.0019 -0.0473 179.9995 179.9396 -0.0136 0.1157 -179.9381 -179.9321 0.0142 -0.0047 179.9871 -179.9918 0.0 -0.005 179.9951 -179.9976 0.0025 179.9454 -0.0462 -0.0047 -179.9963 0.0006 -179.9976 -179.9994 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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= 3828 NPrTT= 18975 LenC2= 3652 LenP2D= 12912. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.40D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01765 0.01805 0.02045 0.02047 0.02106 0.02139 0.02162 0.02172 0.02188 0.02213 0.02242 0.02297 0.02338 0.02343 0.05321 0.07760 0.14300 0.16000 0.16005 0.16012 0.16045 0.18199 0.22079 0.22136 0.22574 0.23267 0.24121 0.24537 0.25080 0.25325 0.29785 0.31031 0.35065 0.35095 0.35191 0.35412 0.35532 0.39849 0.42390 0.43575 0.43918 0.45292 0.45943 0.47259 0.49681 0.51022 0.53755 0.58149 RFO step: Lambda=-4.18399101D-06. 1 2 3 0.00109778 0.00000243 0.00000000 0.00000190 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.69396 3.41053 2.69048 2.61602 2.54160 2.72715 2.70360 2.70694 2.73995 2.64747 2.63725 2.06962 2.63978 2.07105 2.69730 2.06633 2.70262 2.06664 2.06997 1.52526 2.07716 2.08115 2.04599 2.15604 2.13067 2.04710 2.10542 2.05648 2.17521 2.05150 2.09362 2.09083 2.09873 2.09394 2.08037 2.10887 2.09533 2.05519 2.13266 2.10202 2.10628 2.07489 2.07496 2.12132 2.08691 2.14365 2.03521 2.10433 0.00031 -3.14102 -0.00012 -3.14157 0.00006 -3.14145 -3.14150 -0.00005 0.00012 3.14156 0.00015 3.14147 -3.14147 -0.00014 -0.00005 -3.14157 3.14156 0.00005 0.00006 3.14140 -3.14140 -0.00005 -0.00025 3.14139 -3.14158 0.00006 -0.00014 3.14144 -3.14147 0.00012 0.00000 -3.14153 3.14151 -0.00002 -3.14151 0.00009 0.00004 -3.14154 0.00000 3.14150 3.14153 -0.00015 -0.00010 0.00013 0.00040 -0.00011 0.00045 0.00063 0.00023 0.00011 0.00026 0.00019 0.00024 0.00001 0.00050 0.00002 0.00020 0.00011 -0.00005 0.00010 0.00008 -0.00071 0.00018 -0.00001 0.00002 -0.00001 -0.00014 0.00031 -0.00017 0.00022 -0.00042 0.00020 -0.00001 0.00009 -0.00008 -0.00002 0.00010 -0.00008 0.00007 0.00006 -0.00013 0.00013 -0.00024 0.00012 0.00002 -0.00012 0.00010 -0.00006 -0.00008 0.00014 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00015 -0.00045 0.00006 0.00008 0.00011 -0.00006 0.00001 0.00007 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00030 0.00006 0.00001 0.00004 -0.00006 -0.00014 0.00026 -0.00013 0.00043 -0.00052 0.00009 0.00006 -0.00005 -0.00001 0.00005 0.00000 -0.00005 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00039 -0.00045 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00007 -0.00002 0.00004 0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00057 0.00016 0.00274 -0.00060 0.00053 0.00088 0.00060 0.00007 0.00003 0.00055 0.00059 0.00000 0.00108 0.00004 0.00034 0.00029 -0.00008 0.00021 0.00017 -0.00408 0.00041 0.00004 -0.00002 -0.00001 -0.00004 0.00027 -0.00024 -0.00059 0.00001 0.00058 -0.00028 0.00078 -0.00049 -0.00022 0.00063 -0.00041 0.00034 0.00024 -0.00058 0.00049 -0.00148 0.00099 0.00017 -0.00078 0.00061 -0.00030 -0.00074 0.00104 0.00093 0.00064 0.00014 0.00002 -0.00008 -0.00019 -0.00005 0.00007 -0.00011 0.00002 -0.00012 0.00008 -0.00006 0.00014 0.00002 -0.00001 -0.00004 -0.00007 -0.00015 0.00012 -0.00027 0.00000 0.00023 0.00027 -0.00006 -0.00002 0.00009 0.00013 -0.00011 -0.00007 0.00004 0.00001 0.00007 0.00003 0.00001 -0.00003 -0.00002 -0.00006 -0.00001 0.00010 0.00002 0.00014 -0.00063 0.00031 0.00228 -0.00053 0.00061 0.00099 0.00055 0.00008 0.00010 0.00052 0.00056 0.00000 0.00105 0.00003 0.00031 0.00028 -0.00014 0.00021 0.00017 -0.00379 0.00047 0.00005 0.00002 -0.00007 -0.00018 0.00054 -0.00036 -0.00016 -0.00051 0.00067 -0.00022 0.00073 -0.00051 -0.00017 0.00063 -0.00046 0.00038 0.00022 -0.00060 0.00047 -0.00146 0.00099 0.00014 -0.00077 0.00063 -0.00028 -0.00071 0.00099 0.00054 0.00019 0.00016 0.00001 -0.00008 -0.00019 -0.00009 0.00006 -0.00013 0.00002 -0.00014 0.00009 -0.00009 0.00014 0.00003 -0.00001 -0.00002 -0.00006 -0.00015 0.00018 -0.00029 0.00004 0.00026 0.00029 -0.00009 -0.00007 0.00012 0.00015 -0.00011 -0.00008 0.00004 0.00000 0.00008 0.00003 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00009 0.00003 0.00014 3.69333 3.41084 2.69276 2.61549 2.54220 2.72814 2.70415 2.70702 2.74005 2.64798 2.63780 2.06962 2.64083 2.07109 2.69761 2.06662 2.70248 2.06685 2.07015 1.52147 2.07763 2.08120 2.04601 2.15597 2.13050 2.04763 2.10505 2.05631 2.17470 2.05217 2.09340 2.09156 2.09823 2.09377 2.08101 2.10841 2.09571 2.05541 2.13206 2.10249 2.10482 2.07588 2.07509 2.12056 2.08754 2.14337 2.03450 2.10532 0.00085 -3.14083 0.00004 -3.14156 -0.00002 3.14155 -3.14158 0.00002 -0.00002 3.14158 0.00001 3.14156 -3.14156 -0.00001 -0.00002 -3.14157 3.14154 -0.00001 -0.00009 3.14159 3.14149 -0.00001 0.00001 -3.14151 3.14151 -0.00001 -0.00003 -3.14159 -3.14158 0.00004 0.00004 -3.14154 3.14159 0.00001 -3.14150 0.00007 0.00003 -3.14159 -0.00002 -3.14159 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000711 0.000166 0.008429 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.797901e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 10 11 11 12 9 6 18 5 12 5 7 8 6 9 10 13 11 14 10 15 12 16 17 1.9548 1.8048 1.4237 1.3843 1.345 1.4431 1.4307 1.4324 1.4499 1.401 1.3956 1.0952 1.3969 1.096 1.4273 1.0935 1.4302 1.0936 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 5 5 5 7 3 3 4 2 2 5 4 4 10 4 4 11 1 1 6 7 7 9 8 8 12 3 3 11 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 12 7 8 8 4 6 6 5 9 9 10 13 13 11 14 14 6 10 10 9 15 15 12 16 16 11 17 17 87.391 119.0125 119.2413 117.2268 123.5319 122.0786 117.2899 120.6315 117.8274 124.6303 117.5423 119.9556 119.7957 120.2486 119.9738 119.1966 120.8295 120.0536 117.7538 122.1926 120.4366 120.6809 118.8824 118.8862 121.5428 119.571 122.8221 116.609 120.569 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 18 18 12 12 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 2 2 5 5 4 4 13 13 4 4 14 14 1 1 6 6 8 8 16 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 5 5 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 5 9 4 6 11 17 3 6 3 6 10 13 10 13 11 14 11 14 2 9 2 9 1 10 1 10 9 15 9 15 12 16 12 16 7 15 7 15 3 17 3 0.0176 -179.9674 -0.0069 -179.9988 0.0035 180.0084 -179.9945 -0.0028 0.0067 179.9984 0.0084 179.9931 -179.9929 -0.0082 -0.0031 -179.9985 179.9981 0.0027 0.0032 179.9892 180.0111 -0.0029 -0.0143 -180.0119 180.0007 0.0032 -0.0082 -180.0087 -179.9928 0.0067 -0.0001 -179.9965 179.9952 -0.0012 -179.9953 0.0052 0.0024 -179.9972 0.0 -180.0051 179.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.0719999999999 AuxInfo=1/0/N:11,8,7,10,12,4,9,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18BrSN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1s6;s7s9;s8;s3s11;s7;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.365334 0.000000 5.291191 2.954410 0.000000 4.691938 4.068209 2.409900 0.000000 4.220338 2.757130 1.346589 1.410609 0.000000 2.921338 1.811629 2.372860 2.403184 1.392023 0.000000 4.128684 4.586891 3.683377 1.405162 2.442628 2.775270 0.000000 6.093354 5.164976 2.782444 1.401422 2.411475 3.674549 2.449685 0.000000 1.905024 2.789363 3.658290 2.788685 2.434932 1.397158 2.403565 4.189933 0.000000 2.811493 4.084923 4.168253 2.427162 2.821855 2.413325 1.391957 3.717283 1.389355 0.000000 6.899052 5.273604 2.414331 2.417663 2.763833 4.155726 3.712147 1.387421 5.019863 4.844654 0.000000 6.506217 4.301167 1.352783 2.730478 2.316434 3.598226 4.135259 2.366479 4.751349 4.967214 1.380134 0.000000 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10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21368 0.79414 0.93523 1.37719 1.35403 0.16664 0.50835 0.54047 0.00728 0.02464 0.02359 0.74101 1.22741 0.97694 1.00838 1.07307 0.89546 1.79846 1.78948 1.80991 0.20976 0.21242 0.20967 0.71735 0.58599 0.84078 0.56533 0.34176 0.97348 1.15967 0.83036 0.88131 0.74222 0.96006 1.14361 0.84853 -0.04331 0.25605 0.29442 1.17426 0.81383 0.76224 0.34458 0.94237 0.93129 0.78527 -0.11875 -0.30173 0.20104 1.17420 0.81374 0.76380 0.28067 0.92251 0.91163 0.81891 -0.12191 0.04865 0.20128 1.17434 0.81382 0.73457 0.72634 0.93288 0.86446 0.81307 -0.00031 -0.02568 0.24540 1.17432 0.81403 0.75139 0.54113 0.92140 0.93985 0.77913 0.11039 0.15756 0.24963 1.17437 0.81398 0.75938 0.53035 0.93530 0.95802 0.73020 0.02098 0.17931 0.22388 1.17438 0.81394 0.73762 0.71273 0.79541 0.94141 0.84472 -0.09274 0.06626 0.26551 1.17436 0.81401 0.75633 0.51090 0.94672 0.92513 0.76245 0.06665 0.03491 0.21733 1.17433 0.81412 0.75606 0.49210 0.95681 0.92709 0.76725 0.13369 -0.07890 0.23893 1.17438 0.81411 0.77042 0.47959 0.89102 0.96593 0.74902 0.15368 0.16802 0.21208 0.51742 0.23722 0.51880 0.22749 0.51559 0.22339 0.51716 0.23880 0.52140 0.22435 0.49606 0.34838 -3.7448 2.8207 -0.0044 4.6882 -79.8388 -79.5932 -90.1989 3.4813 -0.0001 0.0183 3.3715 3.6171 -6.9886 3.4813 -0.0001 0.0183 -176.0205 67.0826 0.0141 -56.0990 30.0951 0.0042 -45.9684 17.8859 -0.0421 0.0034 -2473.4664 -995.2409 -108.0489 104.5351 0.0541 101.2797 0.2126 0.1011 0.0492 -619.0136 -497.2449 -219.0634 0.0074 0.0253 30.6562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.0719999999999 AuxInfo=1/0/N:11,8,7,10,12,4,9,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18BrSN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1s6;s7s9;s8;s3s11;s7;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.411837 0.000000 5.338189 2.949885 0.000000 4.786698 4.149743 2.474079 0.000000 4.262713 2.793305 1.384340 1.443147 0.000000 2.920076 1.804776 2.420582 2.513404 1.449918 0.000000 4.227628 4.684235 3.760495 1.430684 2.479250 2.880773 0.000000 6.218201 5.239105 2.835502 1.432449 2.454824 3.795685 2.522485 0.000000 1.954761 2.844941 3.685016 2.833040 2.437944 1.400978 2.450130 4.263818 0.000000 2.908090 4.172430 4.216805 2.447124 2.832937 2.476044 1.395570 3.780856 1.427348 0.000000 6.986590 5.300125 2.437106 2.450037 2.791570 4.240962 3.781940 1.396909 5.066774 4.895761 0.000000 6.565778 4.283839 1.344956 2.803461 2.351876 3.656847 4.232073 2.434521 4.789038 5.030156 1.430165 0.000000 5.071493 5.779392 4.657686 2.191689 3.473361 3.975933 1.095195 2.776893 3.445130 2.164940 4.163359 4.905511 0.000000 6.847764 6.244744 3.931455 2.187383 3.452575 4.691871 2.767447 1.095954 4.925225 4.152897 2.172935 3.439502 2.570745 0.000000 2.968057 5.022242 5.309540 3.445271 3.926030 3.448605 2.168078 4.683988 2.177313 1.093457 5.887252 6.107033 2.505229 4.880601 0.000000 8.073636 6.330630 3.408257 3.453837 3.884060 5.332747 4.693479 2.178470 6.145875 5.893581 1.093618 2.187487 4.903363 2.530696 6.842913 0.000000 7.418380 4.779376 2.080503 3.898590 3.328814 4.500991 5.326466 3.432080 5.734735 6.086178 2.199699 1.095382 5.991851 4.355793 7.170597 2.526964 0.000000 4.663083 1.423738 1.905823 3.858847 2.420856 2.247291 4.792027 4.618630 3.614235 4.692616 4.341602 3.125606 5.844544 5.699065 5.693666 5.283312 3.444933 0.000000 1.3042940 0.3730665 0.2900917 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= 139 139 139 139 139 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 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= 3828 NPrTT= 18975 LenC2= 3647 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.83D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -811.966100437040 -811.996101398256 -0.030000961217 -812.078594805764 -0.082493407508 -812.077759869113 0.000834936651 -812.102863009635 -0.025103140522 -812.109815220584 -0.006952210950 -812.109941757429 -0.000126536845 -812.109995982868 -0.000054225439 -812.109998582403 -0.000002599534 -812.109999373167 -0.000000790765 -812.109999423601 -0.000000050434 -812.109999425781 -0.000000002180 -812.109999425920 -0.000000000138 -812.109999425930 -0.000000000010 -812.109999425936 -0.000000000006 -812.109999426 15 8.009590379598e+02 -3.293381089362e+03 9.852575647321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.47330141e+00 1.10973980e+00 -1.72288667e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.015976789 -0.008058251 0.000019592 0.032367050 0.002224899 0.000038791 -0.024472023 -0.023123351 -0.000030971 -0.004315416 0.019568743 -0.000013234 -0.007014771 0.011581470 0.000027295 0.039012162 -0.031130986 0.000030506 0.012833469 0.013385238 0.000002023 -0.018965085 0.010594667 0.000008199 -0.004376880 -0.013566872 -0.000043059 -0.012795132 0.027128502 0.000006909 -0.009823153 0.026494627 0.000004054 0.014005601 -0.039167994 -0.000014210 -0.003125333 0.004382486 0.000007177 0.001113585 0.006447500 -0.000001539 0.005027377 0.001371373 -0.000000430 -0.006571145 0.000149057 0.000000005 -0.004954334 -0.005893943 -0.000001244 -0.023922762 -0.002387165 -0.000039863 0.039167994 0.014148140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.124914704532 -812.124987793766 -0.000073089234 -812.124947613781 0.000040179985 -812.125005211608 -0.000057597827 -812.125006901105 -0.000001689497 -812.125007063272 -0.000000162167 -812.125007075400 -0.000000012128 -812.125007076252 -0.000000000852 -812.125007076400 -0.000000000148 -812.125007076410 -0.000000000010 -812.125007076397 0.000000000012 -812.125007076 11 8.001542928947e+02 -3.272693385716e+03 9.753771204001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 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 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 -88.085005 -14.029408 -9.973124 -9.968856 -9.962595 -9.960150 -9.946979 -9.944961 -9.936921 -9.935119 -9.928467 -7.687477 -5.709900 -5.705254 -5.697421 -0.894835 -0.810503 -0.769324 -0.750332 -0.720229 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21475 0.78782 0.93676 1.36522 1.35362 0.18352 0.51603 0.55026 0.00690 0.02531 0.02425 0.74104 1.22736 0.97767 1.00781 1.07463 0.91133 1.79781 1.78931 1.80931 0.20969 0.21265 0.20981 0.70829 0.57968 0.83133 0.56169 0.34633 0.95951 1.15969 0.83040 0.87700 0.75937 0.96548 1.11657 0.85871 -0.01576 0.24507 0.31038 1.17434 0.81391 0.75887 0.39769 0.92656 0.91126 0.77694 -0.12718 -0.30784 0.20782 1.17432 0.81383 0.75690 0.38866 0.89458 0.88725 0.80553 -0.09942 -0.02330 0.21050 1.17439 0.81388 0.73402 0.72111 0.91018 0.87484 0.79692 0.06467 -0.03516 0.25696 1.17434 0.81408 0.75046 0.55188 0.91216 0.93190 0.78047 0.09829 0.14967 0.25409 1.17442 0.81402 0.75950 0.53698 0.92041 0.95218 0.72824 0.02331 0.17303 0.22948 1.17447 0.81397 0.73926 0.72325 0.76876 0.92837 0.83849 -0.04432 0.02098 0.26533 1.17440 0.81406 0.75658 0.52748 0.94190 0.91015 0.75775 0.04826 0.05743 0.22164 1.17439 0.81416 0.75589 0.51650 0.94837 0.90768 0.76072 0.13340 -0.07789 0.24578 1.17443 0.81415 0.77084 0.49871 0.88549 0.95126 0.74408 0.14968 0.15919 0.21205 0.51330 0.24323 0.51404 0.23487 0.51216 0.23456 0.51280 0.25091 0.51577 0.23309 0.45135 0.39832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S N C C C C C C C C C H H H H H H 0.035554 0.044774 -0.106897 0.467627 0.191158 -0.311833 -0.417345 -0.311568 -0.228548 -0.209650 -0.178996 -0.359877 0.243475 0.251096 0.253275 0.236290 0.251137 0.150328 0.00000 -1.67884255e+00 1.13455998e+00 -7.92086494e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2672 2.8838 -0.0201 5.1503 -80.0880 -80.2828 -91.0071 4.1357 -0.0017 -0.0308 3.7046 3.5099 -7.2145 4.1357 -0.0017 -0.0308 -186.1543 77.8740 -0.8452 -60.1585 28.4922 -0.3832 -47.5992 19.4655 -0.3784 0.0717 -2553.5424 -1056.5520 -109.8667 110.4065 -2.5232 115.9106 1.8091 -3.1872 2.5419 -629.7559 -512.5534 -227.8155 0.5731 -1.0105 33.3753 0 -812.1250071 4.795E-9 2.78E-4 2.7543,2.6094944,-5.3637944,3.0747998,-0.0012329,-0.0228879 C01 [X(C9H6Br1N1S1)] -1.6788425 1.13456 -0.0079209 @ -0.000100132 0.000026219 -0.000001449 0.000863763 -0.000209306 0.000000999 0.000338950 0.000211624 0.000004321 -0.000216717 0.000332319 0.000014366 0.000003994 -0.000945279 -0.000007420 -0.000488754 0.000193715 -0.000022116 -0.000151955 0.000331902 -0.000018481 0.000287559 0.000480160 -0.000007268 0.000588325 -0.000251792 0.000010717 0.000122017 -0.000191981 0.000006436 -0.000157351 -0.000546559 -0.000000243 -0.000544361 0.000185011 0.000002991 0.000075269 0.000032221 0.000006214 -0.000090410 -0.000011347 0.000002727 -0.000047805 0.000202016 0.000000895 -0.000077802 0.000116314 0.000002190 0.000035552 -0.000135605 -0.000006045 -0.000440143 0.000180369 0.000011166 234.0719999999999 AuxInfo=1/0/N:11,8,7,10,12,4,9,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18BrSN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1s6;s7s9;s8;s3s11;s7;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000088677 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H6BrNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.0719999999999 0 1 AuxInfo=1/0/N:11,8,7,10,12,4,9,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18BrSN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1s6;s7s9;s8;s3s11;s7;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1250.inp" -scrdir="/scratch/" chk=000088677-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 000088677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 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| 0.000938 0.000277 0.011570 0.002273 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.658961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.0369567275 141 319 141 45 45 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 0 234.0719999999999 AuxInfo=1/0/N:11,8,7,10,12,4,9,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18BrSN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1s6;s7s9;s8;s3s11;s7;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.411837 0.000000 5.338190 2.949885 0.000000 4.786699 4.149743 2.474080 0.000000 4.262713 2.793305 1.384340 1.443148 0.000000 2.920077 1.804776 2.420582 2.513404 1.449918 0.000000 4.227628 4.684235 3.760496 1.430684 2.479250 2.880774 0.000000 6.218201 5.239105 2.835502 1.432449 2.454825 3.795685 2.522485 0.000000 1.954761 2.844940 3.685017 2.833041 2.437944 1.400979 2.450131 4.263819 0.000000 2.908090 4.172429 4.216805 2.447124 2.832936 2.476045 1.395570 3.780856 1.427348 0.000000 6.986590 5.300125 2.437106 2.450037 2.791571 4.240962 3.781939 1.396908 5.066774 4.895760 0.000000 6.565779 4.283839 1.344956 2.803461 2.351877 3.656847 4.232072 2.434521 4.789039 5.030155 1.430165 0.000000 5.071493 5.779392 4.657687 2.191690 3.473361 3.975934 1.095196 2.776894 3.445130 2.164940 4.163359 4.905511 0.000000 6.847765 6.244744 3.931455 2.187383 3.452575 4.691871 2.767447 1.095954 4.925226 4.152897 2.172934 3.439501 2.570745 0.000000 2.968057 5.022241 5.309540 3.445271 3.926030 3.448605 2.168079 4.683988 2.177313 1.093457 5.887252 6.107032 2.505229 4.880602 0.000000 8.073637 6.330630 3.408257 3.453837 3.884061 5.332747 4.693479 2.178469 6.145876 5.893581 1.093619 2.187487 4.903363 2.530696 6.842913 0.000000 7.418380 4.779376 2.080503 3.898591 3.328814 4.500990 5.326466 3.432080 5.734736 6.086177 2.199700 1.095382 5.991852 4.355793 7.170597 2.526965 0.000000 4.663083 1.423738 1.905823 3.858847 2.420855 2.247290 4.792027 4.618630 3.614235 4.692615 4.341602 3.125606 5.844545 5.699065 5.693665 5.283312 3.444933 0.000000 C9H6BrNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.0719999999999 AuxInfo=1/0/N:11,8,7,10,12,4,9,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18BrSN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1s6;s7s9;s8;s3s11;s7;s8;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;; 1.3042942 0.3730664 0.2900917 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= 3828 NPrTT= 18975 LenC2= 3647 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.83D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -811.999860693251 -812.018326675820 -0.018465982569 -812.089582689924 -0.071256014104 -812.093048723869 -0.003466033945 -812.123191919986 -0.030143196116 -812.124814534893 -0.001622614908 -812.124969641292 -0.000155106399 -812.125017367570 -0.000047726278 -812.125018891907 -0.000001524336 -812.125019808500 -0.000000916594 -812.125019855444 -0.000000046944 -812.125019858683 -0.000000003240 -812.125019858841 -0.000000000157 -812.125019858897 -0.000000000057 -812.125019858909 -0.000000000011 -812.125019859 15 8.001544165825e+02 -3.272693602006e+03 9.753772088369e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626788. IVT= 80149 IEndB= 80149 NGot= 939524096 MDV= 889328882 LenX= 889328882 LenY= 889308560 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= 10011 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= 939523771 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51552289. 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= 10011 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= 7.58D-15 1.75D-09 XBig12= 6.07D+02 1.47D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.58D-15 1.75D-09 XBig12= 1.25D+02 1.87D+00. 54 vectors produced by pass 2 Test12= 7.58D-15 1.75D-09 XBig12= 1.52D+00 2.82D-01. 54 vectors produced by pass 3 Test12= 7.58D-15 1.75D-09 XBig12= 2.33D-03 7.12D-03. 49 vectors produced by pass 4 Test12= 7.58D-15 1.75D-09 XBig12= 6.23D-07 8.44D-05. 11 vectors produced by pass 5 Test12= 7.58D-15 1.75D-09 XBig12= 3.90D-11 1.05D-06. 2 vectors produced by pass 6 Test12= 7.58D-15 1.75D-09 XBig12= 3.48D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.211 1.753 152.578 -0.003 0.001 48.208 453.423 -1.207 361.689 -0.003 0.002 69.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.600S 2017-06-16T00:50:01.000+02:00 -88.08501 -14.02941 -9.97312 -9.96885 -9.96259 -9.96015 -9.94697 -9.94496 -9.93692 -9.93511 -9.92846 -7.68748 -5.70990 -5.70525 -5.69742 -0.89483 -0.81050 -0.76932 -0.75033 -0.72023 -0.69424 -0.65198 -0.60568 -0.58993 -0.55001 -0.49498 -0.47856 -0.47615 -0.42985 -0.41197 -0.39865 -0.39586 -0.38433 -0.37969 -0.35432 -0.34063 -0.33708 -0.30650 -0.30426 -0.27806 -0.25791 -0.25277 -0.23643 -0.23308 -0.19317 -0.10485 -0.07044 -0.05368 -0.03718 0.01726 0.02227 0.04121 0.05760 0.06033 0.06713 0.09602 0.10533 0.10705 0.11077 0.11858 0.14911 0.16538 0.17424 0.20201 0.21201 0.22122 0.23926 0.24308 0.24486 0.28533 0.28708 0.30542 0.31284 0.32021 0.32658 0.33939 0.34142 0.34329 0.35184 0.35826 0.37262 0.38340 0.39513 0.40118 0.40882 0.41012 0.41469 0.42898 0.44413 0.45958 0.46416 0.46476 0.48818 0.51969 0.52551 0.53508 0.56688 0.57797 0.60766 0.61042 0.62556 0.65323 0.65973 0.69753 0.72350 0.75281 0.77397 0.78518 0.84642 0.88422 0.89871 0.92718 0.95355 0.96925 0.97006 1.01744 1.05471 1.10509 1.11844 1.16058 1.18317 1.21748 1.37020 1.39099 1.45709 5.10473 5.15623 5.16567 7.34684 7.92201 22.25221 22.43507 22.51764 22.55087 22.57298 22.63494 22.68929 22.70208 22.76683 31.51585 191.72109 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 N C C C C C C C C C H H H H H H 0.035550 0.044749 -0.106953 0.467547 0.191332 -0.311831 -0.417343 -0.311539 -0.228610 -0.209640 -0.179037 -0.359820 0.243469 0.251083 0.253268 0.236295 0.251132 0.150347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S N C C C C C C C C C 0.035550 0.195096 -0.106953 0.467547 0.191332 -0.311831 -0.173874 -0.060456 -0.228610 0.043628 0.057258 -0.108688 0.00000 -1.71451934e+00 -1.07997195e+00 3.38813094e-04 2.21210534e+02 1.75317059e+00 1.52577924e+02 -3.47558069e-03 8.03741272e-04 4.82083470e+01 -8.7172 -6.8699 -0.0022 -0.0017 -0.0015 2.2100 70.8222 124.7955 140.6527 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 70.8212 124.7954 140.6494 183.3603 217.7957 253.5861 266.1637 409.4779 422.4583 460.8765 503.9410 538.5093 547.4826 582.0923 583.4650 655.8280 656.9687 777.7329 793.2872 796.6201 829.3809 843.5644 863.2804 943.0477 957.7631 974.1393 988.9742 1040.4531 1114.1039 1136.4011 1171.0479 1220.9643 1238.1332 1315.0636 1356.1627 1402.5297 1412.9986 1422.4309 1479.5084 1543.8141 1577.7437 1598.6816 2086.5550 3136.2280 3141.5579 3142.6036 3173.8081 3176.2579 8.2092 5.9267 15.0070 5.3469 4.3110 15.6862 5.6705 11.3674 3.5998 4.6583 3.6030 7.5119 2.6888 7.0882 1.2330 4.5610 7.4419 1.2774 1.8342 2.9943 6.3684 1.8024 2.6285 1.3920 1.3579 5.4850 1.3841 2.4751 2.1730 1.6103 1.5278 1.9292 1.8592 3.6011 3.2454 1.8836 5.6837 2.8132 3.7342 8.0236 6.1576 6.6807 1.0372 1.0884 1.0908 1.0905 1.0963 1.0989 0.0243 0.0544 0.1749 0.1059 0.1205 0.5943 0.2367 1.1230 0.3785 0.5830 0.5391 1.2835 0.4748 1.4150 0.2473 1.1558 1.8924 0.4552 0.6801 1.1196 2.5810 0.7557 1.1541 0.7294 0.7339 3.0667 0.7976 1.5786 1.5891 1.2252 1.2344 1.6945 1.6793 3.6693 3.5168 2.1831 6.6860 3.3536 4.8159 11.2671 9.0310 10.0600 2.6607 6.3074 6.3432 6.3455 6.5064 6.5322 0.3771 1.4008 7.2668 17.8030 5.3843 1.0567 1.5615 0.1137 2.3071 15.2722 0.3193 0.2471 12.2911 3.1304 12.5939 9.3356 11.1873 0.6640 31.3239 36.9930 2.7475 69.1635 148.7666 0.2744 0.2608 44.3609 1.2952 1.0924 28.2500 0.6127 5.5584 6.1865 2.8799 23.7803 56.2513 3.3613 33.0322 39.9740 61.2673 13.7029 13.2921 13.4912 129.1024 3.3552 5.0911 14.9564 8.0134 24.1288 35 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.27 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.26 0.00 0.00 0.27 0.00 0.00 0.26 0.00 0.00 -0.34 0.00 0.00 0.05 0.00 0.00 -0.30 0.00 0.00 0.43 0.00 0.00 0.41 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.33 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 -0.18 0.00 0.00 0.07 0.00 0.00 0.54 0.00 0.00 -0.18 0.00 0.00 0.42 0.00 0.00 -0.35 0.00 0.00 -0.06 -0.14 0.21 0.00 0.43 -0.28 0.00 0.02 0.00 0.00 -0.04 -0.04 0.00 -0.02 -0.03 0.00 -0.02 -0.15 0.00 -0.07 -0.08 0.00 -0.04 -0.01 0.00 -0.05 -0.16 0.00 -0.05 -0.15 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 -0.12 -0.06 0.00 -0.07 0.00 0.00 -0.08 -0.18 0.00 -0.02 0.04 0.00 0.03 0.01 0.00 0.66 0.30 0.00 -0.01 -0.07 0.00 0.19 0.09 0.00 -0.18 0.03 0.00 0.03 0.07 0.00 -0.07 0.11 0.00 -0.05 0.13 0.00 0.04 0.09 0.00 0.06 -0.10 0.00 -0.04 0.13 0.00 0.02 0.12 0.00 -0.05 -0.20 0.00 -0.16 -0.15 0.00 0.05 0.09 0.00 0.19 -0.15 0.00 0.05 0.15 0.00 -0.04 -0.30 0.00 -0.26 -0.22 0.00 0.39 0.52 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.22 0.00 0.00 0.24 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 0.00 0.21 0.00 0.00 -0.56 0.00 0.00 -0.31 0.00 0.00 -0.44 0.00 0.00 -0.02 0.32 0.06 0.00 0.01 -0.17 0.00 -0.23 0.00 0.00 -0.26 0.01 0.00 -0.21 -0.01 0.00 -0.13 -0.09 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