Gaussian 09 GINC-KIMIK2063 CBGUSER 000293466 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.01649999999984 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,8,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:26BrOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s2;s1s5;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s4;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4521.inp" -scrdir="/scratch/" chk=000293466.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 000293466 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 9 6 8 7 5 7 19 9 15 16 7 17 18 10 11 20 21 12 22 13 23 14 24 14 25 26 1.9647 1.4404 1.3887 1.2208 1.477 1.3857 1.0211 1.5295 1.1188 1.1121 1.5296 1.1054 1.1114 1.3975 1.4081 1.1001 1.1059 1.4002 1.0865 1.3922 1.087 1.3964 1.0904 1.4029 1.0902 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 5 5 7 4 4 4 9 9 15 2 2 2 7 7 17 3 3 4 2 2 10 1 1 1 5 5 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 7 19 19 9 15 16 15 16 16 7 17 18 17 18 18 4 6 6 10 11 11 5 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 118.3411 120.6124 118.2103 121.1505 108.8617 109.8964 109.1539 109.8621 111.3353 107.7169 112.4247 111.3716 101.8109 111.0573 110.4573 109.3345 122.7412 121.549 115.7045 125.382 112.2149 122.3962 107.2968 108.508 106.7947 113.1278 111.9552 108.8999 118.0125 121.9344 120.0525 118.2189 119.854 121.9262 120.7662 119.2606 119.9732 120.5403 119.6736 119.786 120.0658 120.1122 119.822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 8 6 6 7 7 7 19 19 19 5 5 19 19 4 4 4 15 15 15 16 16 16 2 2 17 17 18 18 2 2 11 11 2 2 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 17 18 10 11 9 15 16 9 15 16 3 6 3 6 1 20 21 1 20 21 1 20 21 3 4 3 4 3 4 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 78.7549 -46.6172 -163.0437 -7.1117 173.8316 -85.0549 35.3079 153.2323 93.0852 -146.552 -28.6276 -2.8028 176.3658 179.1123 -1.7191 -30.4379 -150.0768 86.4229 -150.8218 89.5393 -33.961 89.9382 -29.7007 -153.201 -156.9729 23.8477 -31.4294 149.3912 90.0556 -89.1238 -179.1495 0.5846 -0.1837 179.5504 179.1848 -1.1624 0.0956 179.7484 0.1644 -179.911 -179.5749 0.3497 0.0143 179.8987 -179.6309 0.2535 -0.0614 -179.9904 -179.9855 0.0855 -0.0305 179.8987 -179.9148 0.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5778 NPrTT= 28995 LenC2= 5401 LenP2D= 18258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 9.23D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00198 0.00405 0.00698 0.00997 0.01936 0.02019 0.02064 0.02077 0.02087 0.02105 0.02109 0.02122 0.02141 0.02163 0.02491 0.03565 0.04230 0.04939 0.05475 0.05869 0.06075 0.07004 0.09857 0.12005 0.12564 0.14250 0.15168 0.15401 0.15738 0.15977 0.15993 0.15999 0.16042 0.16073 0.16357 0.18399 0.20905 0.21997 0.22037 0.22582 0.23352 0.23661 0.24804 0.25257 0.26168 0.28782 0.30053 0.32156 0.32309 0.32600 0.32988 0.33315 0.33720 0.34573 0.34740 0.34771 0.34831 0.35145 0.35210 0.35466 0.40053 0.41403 0.41965 0.44237 0.45368 0.45779 0.45850 0.47374 0.47630 0.49084 0.85370 RFO step: Lambda=-5.31811856D-08. 1 2 0.00108265 0.00000073 0.00000066 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.85007 2.77411 2.68120 2.39823 2.76722 2.60234 1.93538 2.89488 2.09356 2.08749 2.91084 2.08739 2.08537 2.67496 2.67397 2.07986 2.07797 2.67441 2.06808 2.66355 2.06813 2.66829 2.07056 2.67697 2.07027 2.06902 2.05658 2.12929 2.09125 2.06260 1.98369 1.86349 1.91771 1.87946 1.92235 1.89394 1.98628 1.95634 1.82889 1.89778 1.89585 1.89509 2.16913 2.10966 2.00383 2.17032 2.00390 2.10895 1.94097 1.82752 1.83437 1.95118 1.96139 1.94047 2.07515 2.12335 2.08461 2.08548 2.07520 2.12249 2.11002 2.07772 2.09544 2.10264 2.08392 2.09662 2.08412 2.09935 2.09972 1.43584 -0.72682 -2.77878 -0.14777 3.00077 -1.80258 0.26706 2.31767 1.32860 -2.88495 -0.83434 0.01197 3.11754 -3.11937 -0.01381 -1.15307 3.09424 0.89799 3.06967 1.03379 -1.16245 1.00735 -1.02853 3.05841 -2.84212 0.33416 -0.64810 2.52817 1.41126 -1.69565 -3.13932 -0.01073 -0.00507 3.12352 3.13607 -0.01162 0.00117 3.13665 0.00466 3.14123 -3.12422 0.01234 0.00325 3.13963 -3.13207 0.00431 -0.00035 3.14040 -3.13687 0.00389 -0.00365 3.13877 -3.13999 0.00244 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00007 -0.00002 -0.00001 -0.00003 -0.00004 0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 0.00006 -0.00005 -0.00002 0.00020 -0.00002 -0.00017 -0.00007 -0.00007 0.00014 0.00017 0.00003 -0.00008 -0.00004 0.00000 -0.00010 -0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00006 0.00010 0.00002 0.00002 -0.00020 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00014 0.00001 0.00086 0.00076 0.00164 0.00165 0.00172 0.00092 0.00094 0.00100 -0.00004 -0.00039 0.00066 0.00031 -0.00048 -0.00058 -0.00034 -0.00053 -0.00063 -0.00038 -0.00061 -0.00071 -0.00047 0.00000 0.00034 0.00013 0.00047 -0.00001 0.00033 -0.00003 -0.00002 0.00007 0.00009 0.00001 0.00005 -0.00009 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00008 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 -0.00006 0.00004 -0.00007 0.00017 -0.00005 -0.00020 0.00012 0.00006 0.00007 -0.00012 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00010 0.00006 0.00003 -0.00010 0.00015 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00105 -0.00111 -0.00107 0.00120 0.00095 -0.00090 -0.00099 -0.00080 -0.00134 -0.00143 -0.00124 -0.00042 -0.00038 0.00001 0.00006 0.00042 0.00047 0.00048 0.00052 0.00057 0.00058 0.00052 0.00057 0.00058 0.00026 0.00021 0.00037 0.00032 0.00035 0.00031 -0.00025 -0.00016 0.00002 0.00010 0.00020 0.00020 -0.00004 -0.00004 0.00002 0.00003 -0.00007 -0.00005 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00009 -0.00013 -0.00007 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00019 -0.00012 -0.00008 0.00024 -0.00009 0.00000 -0.00012 -0.00027 0.00026 0.00023 0.00010 -0.00019 -0.00007 0.00002 -0.00010 -0.00001 -0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00009 0.00013 0.00013 -0.00009 0.00016 -0.00024 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00109 -0.00125 -0.00106 0.00206 0.00171 0.00074 0.00066 0.00092 -0.00041 -0.00049 -0.00023 -0.00046 -0.00077 0.00068 0.00036 -0.00006 -0.00012 0.00015 -0.00001 -0.00006 0.00020 -0.00010 -0.00015 0.00011 0.00025 0.00055 0.00050 0.00079 0.00034 0.00064 -0.00028 -0.00018 0.00009 0.00019 0.00021 0.00025 -0.00012 -0.00009 0.00000 0.00003 -0.00009 -0.00006 0.00006 0.00003 0.00003 0.00000 -0.00006 0.00000 -0.00009 -0.00003 0.00003 -0.00004 0.00006 -0.00001 3.84998 2.77397 2.68113 2.39824 2.76723 2.60238 1.93537 2.89490 2.09351 2.08750 2.91082 2.08743 2.08538 2.67495 2.67400 2.07988 2.07798 2.67442 2.06807 2.66352 2.06813 2.66827 2.07055 2.67698 2.07027 2.06902 2.05664 2.12948 2.09113 2.06252 1.98393 1.86340 1.91771 1.87934 1.92208 1.89420 1.98651 1.95644 1.82870 1.89770 1.89587 1.89499 2.16912 2.10963 2.00385 2.17036 2.00388 2.10892 1.94088 1.82765 1.83450 1.95110 1.96156 1.94023 2.07516 2.12336 2.08460 2.08550 2.07516 2.12251 2.11003 2.07771 2.09544 2.10263 2.08394 2.09660 2.08411 2.09937 2.09971 1.43475 -0.72807 -2.77984 -0.14571 3.00248 -1.80184 0.26772 2.31859 1.32819 -2.88544 -0.83457 0.01151 3.11676 -3.11870 -0.01345 -1.15313 3.09412 0.89814 3.06966 1.03373 -1.16225 1.00725 -1.02868 3.05852 -2.84187 0.33471 -0.64761 2.52897 1.41160 -1.69501 -3.13960 -0.01091 -0.00498 3.12370 3.13629 -0.01137 0.00104 3.13657 0.00466 3.14126 -3.12432 0.01228 0.00332 3.13966 -3.13204 0.00431 -0.00041 3.14041 -3.13696 0.00386 -0.00363 3.13874 -3.13994 0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.004146 0.001082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 9 6 8 7 5 7 19 9 15 16 7 17 18 10 11 20 21 12 22 13 23 14 24 14 25 26 2.0374 1.468 1.4188 1.2691 1.4643 1.3771 1.0242 1.5319 1.1079 1.1047 1.5404 1.1046 1.1035 1.4155 1.415 1.1006 1.0996 1.4152 1.0944 1.4095 1.0944 1.412 1.0957 1.4166 1.0955 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 5 5 7 4 4 4 9 9 15 2 2 2 7 7 17 3 3 4 2 2 10 1 1 1 5 5 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 7 19 19 9 15 16 15 16 16 7 17 18 17 18 18 4 6 6 10 11 11 5 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 117.8332 121.9994 119.82 118.178 113.657 106.7702 109.8765 107.6854 110.1424 108.515 113.8052 112.0902 104.7878 108.7346 108.6241 108.5807 124.2821 120.8744 114.811 124.3499 114.8151 120.8338 111.2094 104.709 105.1018 111.7946 112.3797 111.1805 118.8976 121.6588 119.4394 119.4892 118.9 121.6099 120.8952 119.0444 120.0598 120.4721 119.3998 120.1274 119.4111 120.2837 120.3052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 8 6 6 7 7 7 19 19 19 5 5 19 19 4 4 4 15 15 15 16 16 16 2 2 17 17 18 18 2 2 11 11 2 2 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 17 18 10 11 9 15 16 9 15 16 3 6 3 6 1 20 21 1 20 21 1 20 21 3 4 3 4 3 4 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 82.2675 -41.6439 -159.2121 -8.4668 171.9314 -103.2802 15.3012 132.7926 76.1233 -165.2952 -47.8039 0.6859 178.6216 -178.727 -0.7913 -66.0661 177.2867 51.451 175.8792 59.2319 -66.6037 57.7168 -58.9304 175.234 -162.8415 19.1458 -37.1335 144.8537 80.859 -97.1538 -179.8697 -0.6147 -0.2907 178.9643 179.6838 -0.6659 0.0668 179.7171 0.2671 179.979 -179.0047 0.7071 0.1863 179.8873 -179.4542 0.2468 -0.0203 179.9318 -179.7293 0.2228 -0.2094 179.8385 -179.9083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.01649999999984 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,8,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:26BrOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s2;s1s5;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s4;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.497185 0.000000 4.086217 3.576546 0.000000 2.768623 2.733803 2.289222 0.000000 2.826015 4.198268 2.809318 1.477001 0.000000 4.203154 1.440388 2.405063 2.469527 3.854794 0.000000 3.494825 2.468882 1.220837 1.385705 2.487202 1.529616 0.000000 5.543713 1.388655 4.137582 3.323359 4.633642 2.429434 3.165143 0.000000 1.964737 5.025649 3.380039 2.445693 1.529466 4.510504 3.222776 5.761729 0.000000 6.216716 2.475616 3.903966 3.626792 4.714618 2.888322 3.265794 1.397487 6.009260 0.000000 6.230169 2.321559 5.477747 4.303958 5.543270 3.657528 4.425945 1.408088 6.653608 2.458504 0.000000 7.413898 3.712642 5.141200 4.779830 5.690762 4.284131 4.584297 2.398253 7.098235 1.400212 2.809928 0.000000 7.419010 3.609239 6.398745 5.300561 6.380724 4.824906 5.456242 2.403061 7.638894 2.815488 1.392178 2.425047 0.000000 7.947729 4.153361 6.262427 5.504554 6.449182 5.080281 5.525702 2.771056 7.840182 2.431192 2.427194 1.396354 1.402920 0.000000 3.780436 4.685607 2.531540 2.134934 1.118787 4.148824 2.655610 4.954935 2.180298 4.716941 5.999915 5.614927 6.711144 6.546774 0.000000 3.305964 4.598293 3.815582 2.120434 1.112121 4.569094 3.354561 4.835339 2.194032 4.953035 5.519450 5.730922 6.216620 6.314898 1.801602 0.000000 5.232021 2.111161 2.626226 3.351103 4.633448 1.105376 2.185542 2.662184 5.362606 2.735006 3.960177 4.066639 4.959504 5.006796 4.704501 5.377484 0.000000 3.923928 1.991283 2.950621 2.991523 4.322000 1.111381 2.182479 3.261306 4.629409 3.935360 4.283839 5.313485 5.568051 5.998977 4.753945 5.090452 1.808450 0.000000 2.802231 2.355857 3.199835 1.021080 2.156376 2.626436 2.103953 2.957632 3.011203 3.597896 3.666975 4.679955 4.727884 5.158839 2.995591 2.378544 3.616150 3.056588 0.000000 2.538218 5.983601 4.403656 3.372975 2.207073 5.574501 4.280580 6.647293 1.100077 6.885700 7.437730 7.879127 8.354229 8.557640 2.756262 2.423784 6.438594 5.694351 3.808412 0.000000 2.517677 5.390185 3.060210 2.947041 2.197029 4.590610 3.267399 6.190185 1.105858 6.319207 7.230895 7.474714 8.244301 8.356443 2.401131 3.087517 5.304630 4.642877 3.704180 1.794770 0.000000 6.050810 2.784202 3.095669 3.412111 4.396435 2.620610 2.749538 2.177068 5.637562 1.086471 3.448250 2.159796 3.901917 3.413022 4.204202 4.827575 2.272382 3.716490 3.684399 6.558878 5.777023 0.000000 6.044595 2.497962 5.944774 4.571823 5.841605 3.933197 4.799986 2.165230 6.773014 3.432923 1.087030 3.896649 2.172644 3.423826 6.461436 5.799948 4.399875 4.301838 3.777320 7.528598 7.403163 4.334798 0.000000 8.095792 4.617299 5.417731 5.368049 6.109366 4.957546 5.085974 3.388268 7.554322 2.154595 3.900368 1.090450 3.413353 2.158774 5.838782 6.168822 4.600187 6.030518 5.428368 8.307549 7.847476 2.477333 4.987095 0.000000 8.108686 4.472468 7.429286 6.179922 7.223589 5.776795 6.439933 3.396382 8.443897 3.905691 2.151644 3.410826 1.090234 2.162498 7.626063 6.958118 5.959753 6.429545 5.505509 9.099362 9.119201 4.992097 2.506883 4.310646 0.000000 8.949741 5.239972 7.217555 6.485354 7.327800 6.149547 6.541035 3.858348 8.761964 3.414818 3.408492 2.157639 2.160454 1.087294 7.365839 7.110700 6.026479 7.080258 6.150307 9.425732 9.295463 4.307991 4.321334 2.486631 2.485226 0.000000 1.0825804 0.2301966 0.2173312 -9.96659 -9.95827 -9.95524 -9.90974 -9.90820 -9.90815 -9.90420 -9.90136 -0.99672 -0.97761 -0.85761 -0.78650 -0.76518 -0.71005 -0.68746 -0.68103 -0.64758 -0.58588 -0.55988 -0.54681 -0.53439 -0.50325 -0.47938 -0.44872 -0.44146 -0.43007 -0.42336 -0.41222 -0.40097 -0.38957 -0.38126 -0.37015 -0.35808 -0.35218 -0.34252 -0.33031 -0.32709 -0.31424 -0.29471 -0.29160 -0.25570 -0.24799 -0.23488 -0.22225 -0.21690 -0.19747 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80158 -18.74340 -14.03007 -10.00726 -9.96714 -9.96659 -9.95827 -9.95524 -9.90974 -9.90820 -9.90815 -9.90420 -9.90136 -0.99672 -0.97761 -0.85761 -0.78650 -0.76518 -0.71005 -0.68746 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6.485602 4.906736 5.604622 2.439765 7.653386 2.834393 1.409490 2.442328 0.000000 8.048970 4.239825 6.495495 5.627373 6.554247 5.153295 5.671567 2.824443 7.893794 2.459424 2.453261 1.411996 1.416591 0.000000 3.938243 4.690155 2.409555 2.075539 1.107867 4.054072 2.533419 5.100197 2.145985 4.906820 6.207549 5.901305 7.008595 6.883222 0.000000 3.098088 4.564268 3.748979 2.112942 1.104653 4.499949 3.270269 4.756209 2.175417 4.765144 5.531765 5.555555 6.216909 6.235513 1.795793 0.000000 6.453095 2.143539 2.635901 3.303157 4.587751 1.104599 2.164669 2.680266 5.589854 2.708557 4.001400 4.044953 4.996910 5.022596 4.583793 5.201015 0.000000 5.470889 2.049328 2.896574 3.014245 4.341832 1.103529 2.162443 3.321760 4.893616 3.955799 4.399264 5.352402 5.683705 6.087701 4.591819 5.126840 1.792967 0.000000 3.199350 2.282033 3.231252 1.024160 2.164436 2.555615 2.068163 2.919304 2.976547 3.546243 3.709262 4.679953 4.800401 5.216625 2.999541 2.479425 3.512729 3.061356 0.000000 2.549696 6.121858 4.478169 3.460235 2.193186 5.727391 4.373995 6.756164 1.100614 6.931471 7.594715 7.916986 8.494443 8.648659 2.498005 2.532336 6.534866 5.939770 3.969846 0.000000 2.554878 5.096759 3.508001 2.752339 2.199684 4.517626 3.345373 6.033500 1.099616 6.388236 6.971491 7.590053 8.078656 8.361737 2.554722 3.105570 5.382453 4.472894 3.289978 1.815228 0.000000 6.678000 2.800807 3.253885 3.397033 4.383334 2.620028 2.800277 2.197166 5.781652 1.094379 3.461133 2.173257 3.928549 3.443557 4.320853 4.558654 2.221755 3.698766 3.587869 6.557937 5.977002 0.000000 6.294835 2.560729 6.130193 4.687293 5.921056 4.018560 4.929327 2.167205 6.759723 3.442427 1.094408 3.918947 2.191209 3.454442 6.636711 5.887768 4.466386 4.448982 3.841879 7.733519 7.009081 4.354127 0.000000 8.348226 4.667889 5.604478 5.421656 6.160358 4.979183 5.175001 3.427966 7.655783 2.170043 3.920481 1.095691 3.437947 2.178114 6.132048 5.932612 4.555331 6.041114 5.413422 8.295377 8.080890 2.485103 5.014565 0.000000 8.056501 4.555655 7.658767 6.324869 7.342593 5.863320 6.593893 3.430610 8.429695 3.929919 2.168621 3.437532 1.095539 2.182851 7.943068 7.007721 6.005336 6.557586 5.600665 9.260186 8.886994 5.024084 2.521008 4.347365 0.000000 8.951388 5.334371 7.458283 6.619319 7.447583 6.226544 6.692825 3.919322 8.812472 3.450447 3.445135 2.179839 2.184210 1.094880 7.743032 7.034363 6.042036 7.171994 6.225288 9.507872 9.338472 4.344005 4.362764 2.512964 2.518954 0.000000 0.7848245 0.2169703 0.1905176 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5778 NPrTT= 28995 LenC2= 5389 LenP2D= 18067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 9.72D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -605.815108736932 -605.759163039823 0.055945697108 -605.972740873891 -0.213577834068 -605.927316828712 0.045424045179 -606.041157507686 -0.113840678974 -606.061270636285 -0.020113128599 -606.061519492077 -0.000248855792 -606.061690068760 -0.000170576683 -606.061694252370 -0.000004183611 -606.061694517694 -0.000000265324 -606.061694614518 -0.000000096824 -606.061694618150 -0.000000003631 -606.061694619029 -0.000000000879 -606.061694619046 -0.000000000018 -606.061694619063 -0.000000000016 -606.061694619 15 5.948617636172e+02 -3.092615575019e+03 1.049667075911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172682. IVT= 102257 IEndB= 102257 NGot= 402653184 MDV= 308767568 LenX= 308767568 LenY= 308739902 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.88385218e-01 -8.90904656e-01 -3.37237674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018105200 -0.002647018 0.027680960 -0.003083360 -0.001757143 0.012248783 -0.031629647 0.039620506 -0.047759079 0.012834201 -0.002156524 -0.019061166 0.013317969 -0.000630630 -0.004931669 -0.004408762 0.005059470 0.012062291 0.024683928 -0.037363806 0.036170155 0.000654682 -0.006127355 0.011951012 -0.013032102 0.003857224 -0.015719417 -0.003443563 0.004695910 -0.003298588 0.001536410 -0.000204023 -0.002126121 0.002606338 0.002068052 -0.010251532 0.007803610 -0.007629208 0.005342424 0.008765627 -0.004543402 -0.005054748 0.000725381 -0.001150520 0.009095362 -0.000212886 0.005298441 0.002639351 -0.003551843 0.000509721 -0.002606611 -0.002808332 0.002589199 -0.007846917 0.002648295 0.004036955 -0.000096081 0.000078764 -0.001207542 0.001440623 0.002834832 -0.001674645 0.002963860 -0.003362051 0.002875284 -0.002610243 -0.002028825 0.000175863 0.004062647 0.000574043 0.000674025 -0.003468265 0.002456379 -0.002276945 0.001895448 0.004146113 -0.002091891 -0.002722479 0.047759079 0.012284316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.083951841761 -606.083965382697 -0.000013540936 -606.083964698197 0.000000684500 -606.083965512881 -0.000000814684 -606.083965520283 -0.000000007402 -606.083965523474 -0.000000003191 -606.083965523717 -0.000000000243 -606.083965523716 0.000000000000 -606.083965523712 0.000000000004 -606.083965524 9 5.942696898290e+02 -3.052345741474e+03 1.029762137771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172682. IVT= 102257 IEndB= 102257 NGot= 402653184 MDV= 308767568 LenX= 308767568 LenY= 308739902 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808618 -18.746521 -14.040052 -10.013953 -9.974744 -9.973105 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-0.01474 -0.07489 -0.01181 0.01052 0.13768 -0.01487 -0.05350 -0.00099 -0.00574 -0.01354 -0.04985 -0.00149 -0.00886 -0.02175 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21371 0.76721 1.35125 1.21219 1.09044 0.56452 0.43462 0.32433 0.02568 0.02350 0.02477 1.13233 0.85936 0.94155 0.91771 1.09765 1.14516 1.18489 0.30574 0.32631 0.38607 1.13253 0.85919 0.97323 0.85864 1.14326 1.18613 1.04622 0.38280 0.37954 0.30637 1.15915 0.83120 0.82609 0.69240 1.06185 0.98933 1.06507 0.30651 0.11226 0.29808 1.17428 0.81431 0.73339 0.61531 0.81932 0.93642 0.89275 0.05037 0.17899 0.13285 1.17438 0.81407 0.74570 0.66372 0.85764 0.83003 0.91723 0.11794 0.12927 0.18782 1.17456 0.81416 0.79316 0.24176 0.82626 0.83909 0.81513 0.11643 0.07629 0.10586 1.17449 0.81405 0.77791 0.29773 0.78388 0.83126 0.90873 0.03633 0.07853 -0.07558 1.17449 0.81416 0.73352 0.78889 0.91720 0.87866 0.78094 0.14067 0.24223 0.15704 1.17433 0.81416 0.74929 0.51696 0.88914 0.85135 0.89515 0.13226 0.23715 0.07769 1.17435 0.81413 0.75038 0.54686 0.86437 0.82893 0.93362 0.10996 0.17400 0.18680 1.17443 0.81413 0.75587 0.53554 0.85439 0.81148 0.93359 0.06551 0.13696 0.14256 1.17443 0.81418 0.75768 0.51559 0.86502 0.82048 0.91405 0.12161 0.20073 0.00928 1.17440 0.81420 0.75329 0.52963 0.87875 0.82779 0.90355 0.17556 0.18425 0.01393 0.50228 0.23017 0.51073 0.23293 0.50810 0.24596 0.50894 0.22618 0.48343 0.15623 0.50904 0.20776 0.50847 0.19531 0.51423 0.23028 0.51143 0.23326 0.51557 0.25584 0.51563 0.25341 0.51538 0.25327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O N C C C C C C C C C C H H H H H H H H H H H H -0.032218 -0.296788 -0.267917 -0.341935 -0.347984 -0.437789 0.197303 0.372679 -0.627797 -0.337468 -0.383392 -0.224456 -0.193046 -0.255351 0.267551 0.256338 0.245946 0.264876 0.360343 0.283199 0.296218 0.255487 0.255309 0.228586 0.230958 0.231349 0.00000 3.83915049e-01 -4.30319168e-01 -2.43481336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9758 -1.0938 -0.6189 1.5911 -88.3059 -97.2547 -92.7472 -1.7314 2.5462 6.1308 4.4633 -4.4854 0.0221 -1.7314 2.5462 6.1308 142.6392 23.1421 -112.8194 72.0571 -11.4595 -67.7692 68.1920 -0.2498 -22.9048 -30.9395 -4355.1892 -1049.8878 -782.2279 -351.5690 367.6416 -183.2390 200.6305 248.1178 144.0505 -988.6194 -894.6226 -302.8428 123.3283 70.7179 -76.3067 0 -606.0839655 3.375E-9 1.907E-5 3.3183809,-3.3348117,0.0164308,-1.2872273,1.893015,4.558096 C01 [X(C10H12Br1N1O2)] 0.383915 -0.4303192 -0.2434813 @ -0.000002051 -0.000000663 -0.000007302 0.000009960 0.000058567 -0.000002030 -0.000001189 -0.000007318 0.000005153 0.000029815 -0.000008117 -0.000075282 -0.000004538 -0.000022709 0.000011256 0.000006204 -0.000077042 0.000019259 0.000015565 0.000039444 -0.000022204 -0.000042657 -0.000005520 0.000013374 0.000026810 0.000001433 -0.000007847 0.000003806 0.000002660 0.000002939 0.000016605 -0.000004999 -0.000004280 0.000008332 -0.000003845 0.000002647 -0.000010201 0.000001011 0.000017909 0.000001137 0.000000274 -0.000003047 -0.000010484 0.000014413 0.000031823 -0.000013838 -0.000019239 0.000022834 -0.000003703 0.000017363 -0.000012864 0.000005786 -0.000002306 0.000004885 -0.000016706 0.000014475 0.000007805 -0.000002199 0.000007465 -0.000015823 -0.000022632 -0.000009620 -0.000017583 0.000005420 0.000000772 0.000001702 -0.000007450 0.000005613 0.000005810 0.000003366 -0.000001406 0.000003979 0.000000643 0.000001433 0.000006941 0.000004199 -0.000002138 0.000009944 246.01649999999984 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,8,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:26BrOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s2;s1s5;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s4;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000293466 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.01649999999984 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,8,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:26BrOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s2;s1s5;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s4;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5731.inp" -scrdir="/scratch/" chk=000293466-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293466 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000044 0.125977 0.033793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.568893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.2299664772 165 379 165 51 51 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.01649999999984 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,8,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:26BrOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s2;s1s5;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s4;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.280248 0.000000 5.299737 3.679326 0.000000 3.391104 2.746366 2.340043 0.000000 2.959031 4.192975 2.874446 1.464349 0.000000 5.414901 1.467994 2.447357 2.459537 3.847803 0.000000 4.589046 2.520532 1.269089 1.377101 2.485540 1.540351 0.000000 6.025781 1.418829 4.312174 3.377283 4.666042 2.472453 3.264814 0.000000 2.037371 5.084123 3.761197 2.508246 1.531904 4.718576 3.460474 5.814400 0.000000 6.686089 2.506643 4.089355 3.663734 4.742620 2.911511 3.355948 1.415530 6.109360 0.000000 6.483464 2.387570 5.671967 4.410049 5.617404 3.730429 4.553532 1.415003 6.664295 2.461547 0.000000 7.676301 3.770957 5.346083 4.854231 5.755094 4.323354 4.694697 2.437787 7.184199 1.415237 2.824806 0.000000 7.496788 3.692833 6.624043 5.431998 6.485601 4.906736 5.604623 2.439765 7.653385 2.834392 1.409490 2.442328 0.000000 8.048970 4.239824 6.495495 5.627372 6.554247 5.153295 5.671567 2.824443 7.893793 2.459424 2.453261 1.411995 1.416591 0.000000 3.938243 4.690155 2.409555 2.075539 1.107867 4.054073 2.533419 5.100197 2.145985 4.906819 6.207549 5.901304 7.008595 6.883221 0.000000 3.098089 4.564269 3.748980 2.112943 1.104653 4.499950 3.270270 4.756210 2.175416 4.765144 5.531765 5.555555 6.216910 6.235513 1.795793 0.000000 6.453095 2.143540 2.635900 3.303156 4.587750 1.104599 2.164668 2.680266 5.589853 2.708557 4.001400 4.044953 4.996910 5.022596 4.583793 5.201015 0.000000 5.470889 2.049328 2.896573 3.014245 4.341832 1.103529 2.162442 3.321760 4.893616 3.955799 4.399263 5.352401 5.683705 6.087700 4.591819 5.126840 1.792967 0.000000 3.199350 2.282034 3.231253 1.024160 2.164436 2.555616 2.068164 2.919304 2.976547 3.546243 3.709262 4.679953 4.800400 5.216624 2.999541 2.479426 3.512729 3.061356 0.000000 2.549696 6.121858 4.478169 3.460235 2.193187 5.727391 4.373995 6.756164 1.100614 6.931471 7.594714 7.916986 8.494443 8.648658 2.498006 2.532336 6.534866 5.939770 3.969846 0.000000 2.554878 5.096760 3.508001 2.752340 2.199685 4.517626 3.345373 6.033500 1.099617 6.388236 6.971491 7.590053 8.078656 8.361738 2.554723 3.105570 5.382453 4.472895 3.289979 1.815228 0.000000 6.678000 2.800808 3.253885 3.397032 4.383334 2.620028 2.800277 2.197167 5.781652 1.094379 3.461133 2.173257 3.928549 3.443557 4.320853 4.558654 2.221755 3.698766 3.587869 6.557937 5.977002 0.000000 6.294836 2.560728 6.130193 4.687293 5.921056 4.018559 4.929327 2.167204 6.759723 3.442426 1.094408 3.918946 2.191209 3.454442 6.636711 5.887768 4.466386 4.448982 3.841878 7.733518 7.009081 4.354127 0.000000 8.348226 4.667889 5.604479 5.421656 6.160359 4.979183 5.175002 3.427966 7.655783 2.170043 3.920481 1.095691 3.437947 2.178113 6.132048 5.932613 4.555331 6.041114 5.413423 8.295378 8.080891 2.485104 5.014565 0.000000 8.056501 4.555654 7.658768 6.324869 7.342593 5.863320 6.593894 3.430610 8.429694 3.929919 2.168621 3.437532 1.095539 2.182852 7.943067 7.007722 6.005336 6.557586 5.600664 9.260186 8.886995 5.024085 2.521008 4.347364 0.000000 8.951388 5.334371 7.458283 6.619318 7.447582 6.226544 6.692825 3.919322 8.812471 3.450446 3.445135 2.179839 2.184210 1.094879 7.743031 7.034363 6.042036 7.171993 6.225287 9.507872 9.338472 4.344005 4.362764 2.512963 2.518954 0.000000 C10H12BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.01649999999984 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,8,7,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,13.1/rA:26BrOO1NCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s2;s1s5;s8;s8;s10;s11;s12s13;s5;s5;s6;s6;s4;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7848245 0.2169703 0.1905176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5778 NPrTT= 28995 LenC2= 5389 LenP2D= 18067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 9.72D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -605.844049628500 -605.734827806415 0.109221822085 -605.987749251451 -0.252921445036 -605.955217883517 0.032531367934 -606.051220576804 -0.096002693287 -606.083413619776 -0.032193042972 -606.083787518510 -0.000373898734 -606.084000193453 -0.000212674943 -606.084021249867 -0.000021056414 -606.084023024267 -0.000001774400 -606.084023194655 -0.000000170388 -606.084023204166 -0.000000009511 -606.084023206938 -0.000000002772 -606.084023207211 -0.000000000273 -606.084023207221 -0.000000000010 -606.084023207231 -0.000000000010 -606.084023207 16 5.942694430956e+02 -3.052345610660e+03 1.029762177880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172954. IVT= 102529 IEndB= 102529 NGot= 402653184 MDV= 308767296 LenX= 308767296 LenY= 308739630 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652755 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96078304. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 7.18D-15 1.23D-09 XBig12= 2.67D+02 6.16D+00. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.18D-15 1.23D-09 XBig12= 7.92D+01 1.58D+00. 78 vectors produced by pass 2 Test12= 7.18D-15 1.23D-09 XBig12= 2.79D-01 5.94D-02. 78 vectors produced by pass 3 Test12= 7.18D-15 1.23D-09 XBig12= 8.85D-05 8.14D-04. 54 vectors produced by pass 4 Test12= 7.18D-15 1.23D-09 XBig12= 1.86D-08 1.79D-05. 3 vectors produced by pass 5 Test12= 7.18D-15 1.23D-09 XBig12= 2.24D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.23D-09 XBig12= 6.42D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.798 -11.650 147.317 -18.745 -12.198 105.692 194.440 -20.667 300.239 -51.510 -41.370 196.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.300S 2018-04-23T20:55:40.000+02:00 -18.80862 -18.74651 -14.04005 -10.01395 -9.97475 -9.97311 -9.96558 -9.95979 -9.91672 -9.91595 -9.91587 -9.91225 -9.90960 -0.98441 -0.95668 -0.86112 -0.78289 -0.76122 -0.71039 -0.68672 -0.68406 -0.65206 -0.59132 -0.56027 -0.54979 -0.54062 -0.50124 -0.48351 -0.45016 -0.44207 -0.43160 -0.41523 -0.41165 -0.40362 -0.39251 -0.38217 -0.37324 -0.36558 -0.35228 -0.33767 -0.33120 -0.32786 -0.31745 -0.29526 -0.29433 -0.25376 -0.24984 -0.23632 -0.23259 -0.22166 -0.20267 -0.06396 -0.04818 -0.03682 -0.03578 0.02495 0.03376 0.04367 0.04711 0.08081 0.08948 0.09419 0.09701 0.11008 0.11910 0.12440 0.12814 0.13578 0.14240 0.15212 0.15456 0.15775 0.16972 0.17555 0.18347 0.18834 0.21159 0.22419 0.23237 0.23973 0.25500 0.26589 0.27404 0.27838 0.28264 0.29008 0.29949 0.30733 0.32067 0.32390 0.33701 0.35193 0.35444 0.36158 0.36772 0.37738 0.38371 0.39256 0.40030 0.41120 0.41714 0.42232 0.43224 0.43789 0.44679 0.46100 0.46766 0.47226 0.48584 0.49697 0.50025 0.52065 0.59126 0.60341 0.61875 0.62509 0.63657 0.63979 0.65307 0.67251 0.69986 0.74607 0.77815 0.84144 0.85086 0.86357 0.87248 0.88509 0.91356 0.92121 0.93636 0.94737 0.95436 0.99067 1.00255 1.03796 1.05983 1.08554 1.08890 1.10384 1.12629 1.14316 1.18024 1.21870 1.25563 1.29681 1.31884 1.39655 1.48911 1.67882 1.79037 6.06333 22.26256 22.40080 22.46765 22.52023 22.54687 22.56338 22.58640 22.62209 22.66372 22.76240 31.46179 41.54357 41.55201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O N C C C C C C C C C C H H H H H H H H H H H H -0.032175 -0.296615 -0.267973 -0.341978 -0.347978 -0.437881 0.197360 0.372034 -0.627835 -0.337105 -0.383303 -0.224486 -0.193064 -0.255300 0.267541 0.256360 0.245979 0.264918 0.360384 0.283203 0.296214 0.255493 0.255299 0.228593 0.230982 0.231330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O N C C C C C C C C C C -0.032175 -0.296615 -0.267973 0.018406 0.175924 0.073017 0.197360 0.372034 -0.048418 -0.081612 -0.128004 0.004107 0.037918 -0.023969 0.00000 3.22317157e-01 -3.33175531e-01 -4.20676223e-01 1.34798023e+02 -1.16501523e+01 1.47316837e+02 -1.87452206e+01 -1.21975999e+01 1.05691636e+02 -0.0005 0.0004 0.0008 2.5905 6.9126 8.5890 12.5289 37.5991 41.1081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7638 37.5805 41.0877 47.1306 66.2124 119.0504 160.9665 189.5905 247.4010 268.7959 326.2978 356.0056 411.0583 442.7986 499.9287 508.9598 527.9747 550.2533 567.9983 610.6374 650.1194 682.1282 693.3660 756.6328 758.7265 791.5441 828.4595 894.1851 897.3599 963.9821 964.9608 981.5030 986.0618 990.1811 1005.0292 1016.0101 1025.4643 1085.7456 1116.1313 1158.8932 1167.2452 1180.6772 1192.5863 1217.1436 1234.5204 1245.7105 1296.9942 1316.8514 1327.2141 1366.4848 1386.7287 1433.9952 1438.6439 1441.6366 1455.4854 1474.3406 1503.5854 1594.4845 1609.4519 1622.5019 2997.0857 3022.4383 3058.3418 3067.7023 3090.9014 3131.1478 3139.7284 3152.6404 3155.4753 3163.4463 3173.7259 3524.6563 7.8040 4.5109 5.2962 7.1645 6.1657 3.3092 5.2166 5.8808 3.8068 3.7189 2.8596 4.0577 2.9362 2.7910 3.5308 4.2201 3.6440 4.8359 4.5946 6.3508 3.7359 1.1308 2.1819 4.7921 1.6022 2.1952 1.2458 2.2040 1.4520 2.6708 1.3676 5.2145 1.3081 4.9929 2.1619 1.7897 2.0290 1.5452 3.9770 1.3395 1.1395 1.4968 1.4515 1.3046 1.3470 1.7597 1.1887 1.3217 1.2708 1.3168 8.5715 1.1022 1.0996 2.0425 1.1476 2.1793 2.0379 6.2770 6.3900 7.9872 1.0599 1.0582 1.0727 1.0857 1.1057 1.0849 1.0889 1.1113 1.0925 1.0960 1.1010 1.0775 0.0006 0.0038 0.0053 0.0094 0.0159 0.0276 0.0796 0.1245 0.1373 0.1583 0.1794 0.3030 0.2923 0.3224 0.5199 0.6441 0.5985 0.8627 0.8734 1.3952 0.9303 0.3100 0.6180 1.6164 0.5434 0.8104 0.5038 1.0383 0.6889 1.4623 0.7503 2.9597 0.7494 2.8843 1.2866 1.0885 1.2571 1.0732 2.9190 1.0600 0.9147 1.2293 1.2163 1.1387 1.2095 1.6089 1.1782 1.3504 1.3189 1.4487 9.7115 1.3354 1.3409 2.5010 1.4324 2.7910 2.7145 9.4024 9.7523 12.3884 5.6092 5.6953 5.9118 6.0201 6.2237 6.2668 6.3244 6.5078 6.4089 6.4621 6.5342 7.8866 0.6890 0.2265 0.3912 4.7798 6.7542 1.9037 7.3447 4.7477 5.1520 9.7902 19.2116 9.9933 0.0115 3.8251 5.0325 6.3291 12.4714 5.2166 15.2417 1.6611 18.6638 161.4783 26.4380 13.5044 94.4094 19.9024 0.1394 5.1421 8.8577 22.7307 0.0669 15.8033 0.6813 33.0663 6.6848 7.4515 22.2006 12.7229 9.0959 9.3815 21.0325 92.2635 41.1932 20.6155 87.3544 56.0851 35.9763 1.9293 5.8215 12.0278 6.3867 8.5052 35.3849 5.5210 33.0102 124.4582 174.2771 24.1017 66.5692 196.6260 25.5826 21.0913 9.1759 13.5214 7.8866 1.7202 9.8096 7.7302 25.1638 15.5891 7.2382 38.4551 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.15 0.09 0.05 0.03 -0.12 -0.04 -0.06 -0.15 0.00 0.03 -0.16 -0.07 0.05 -0.16 -0.08 -0.04 -0.14 0.00 -0.02 -0.15 -0.02 0.08 -0.03 -0.02 0.03 0.00 -0.09 0.07 0.04 0.02 0.16 0.00 -0.04 0.13 0.13 0.05 0.22 0.09 -0.02 0.21 0.16 0.03 0.13 -0.21 -0.17 0.00 -0.24 -0.01 -0.07 -0.09 0.05 -0.08 -0.20 -0.01 0.04 -0.16 -0.08 0.05 0.01 -0.11 0.08 0.09 -0.15 0.01 0.02 0.04 0.17 -0.05 -0.07 0.12 0.18 0.08 0.28 0.11 -0.03 0.26 0.23 0.04 0.00 0.02 0.00 0.06 0.05 0.15 0.05 -0.07 -0.05 0.08 -0.08 0.07 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