Gaussian 09 GINC-KIMIK2022 CBGUSER 000247050 EM64L-G09RevD.01 29-Jan-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 330.09139999999974 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,19,20,10,14,9,7,8,6,18,21,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31BrOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s5;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12032.inp" -scrdir="/scratch/" chk=000247050.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247050 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 5 18 21 21 14 18 6 8 22 7 10 9 11 9 12 13 14 23 15 24 16 25 17 26 15 27 17 28 29 19 20 30 21 31 1.9738 1.4159 1.4378 1.1897 1.4257 1.2797 1.5107 1.5089 1.1122 1.4296 1.3812 1.4701 1.3879 1.4305 1.3835 1.3862 1.4171 1.0879 1.403 1.0892 1.4082 1.0887 1.4076 1.0874 1.4046 1.092 1.3944 1.0896 1.0899 1.5027 1.3373 1.0817 1.4994 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 14 1 1 1 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 2 2 4 18 18 20 19 19 21 2 2 3 2 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 18 6 8 22 8 22 22 7 10 10 9 11 11 9 12 12 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 10 15 15 14 27 27 17 28 28 16 29 29 4 19 19 20 30 30 21 31 31 3 20 20 108.1202 124.3637 110.6745 111.3265 105.8105 103.4383 112.8821 112.8497 109.9265 128.7237 121.3496 108.3288 120.4046 131.2664 109.9192 129.1597 120.9181 108.3639 131.1652 120.4709 117.6197 121.2695 121.1057 118.9222 120.9386 120.1392 118.2552 121.1973 120.5445 118.3694 121.1648 120.4658 121.4377 117.0055 121.4296 120.2628 120.1272 119.6094 120.9524 119.1706 119.8767 121.0328 119.1714 119.7957 115.83 107.2781 136.8828 108.8949 121.27 129.8335 108.9372 130.4078 120.655 118.4401 106.7696 134.7903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 21 21 18 18 18 18 14 14 1 1 8 8 22 22 1 1 6 6 22 22 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 4 4 10 10 12 12 28 28 2 2 4 4 18 18 30 30 19 19 31 31 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 21 21 14 14 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 19 3 20 10 15 2 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 23 14 23 8 13 8 13 15 24 15 24 7 13 7 13 16 25 16 25 17 26 17 26 4 15 4 15 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 29 20 30 20 30 21 31 21 31 2 3 2 3 179.1094 0.0236 179.9424 -0.0712 -51.8884 132.1577 178.658 -2.6193 -120.8037 59.368 -1.4748 178.697 120.8143 -59.0139 120.3533 -60.2789 1.4739 -179.1582 -120.8368 58.5311 0.962 -178.9174 -179.1949 0.9258 179.522 0.3349 -0.2889 -179.476 -0.0004 -179.9844 179.8612 -0.1229 -0.5434 179.369 179.609 -0.4786 -0.9625 179.0236 179.6088 -0.4051 -178.9304 1.705 0.3769 -178.9877 -179.8458 0.0987 0.1718 -179.8838 -176.4817 -0.7069 2.7068 178.4817 -0.4373 179.2921 179.6496 -0.621 -0.1336 -179.9711 179.2353 -0.6022 0.0705 179.967 -179.8743 0.0221 177.042 -2.6888 1.0878 -178.643 -0.0923 -179.9882 179.744 -0.1518 0.0392 179.6203 -178.7568 0.8242 -0.0832 179.8166 -179.6169 0.283 0.0979 -179.9189 -179.8134 0.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 10585 NPrTT= 54741 LenC2= 9007 LenP2D= 29555. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 3.21D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.01053 0.01181 0.01328 0.01388 0.01534 0.01586 0.01705 0.01774 0.01820 0.01855 0.02038 0.02040 0.02047 0.02077 0.02084 0.02132 0.02139 0.02153 0.02157 0.02166 0.02184 0.02198 0.02937 0.03960 0.04690 0.05238 0.07164 0.09570 0.13441 0.14010 0.15574 0.15992 0.15994 0.15998 0.16000 0.16001 0.16004 0.16058 0.16102 0.21998 0.22354 0.22615 0.22770 0.23385 0.24063 0.24382 0.24518 0.24708 0.24910 0.24974 0.25180 0.27871 0.29807 0.30632 0.30857 0.32261 0.32318 0.34573 0.34674 0.34827 0.34852 0.34904 0.34933 0.34992 0.35149 0.35593 0.36116 0.36221 0.36485 0.38398 0.38769 0.40555 0.41588 0.41605 0.42927 0.43587 0.43871 0.44782 0.45591 0.46596 0.46918 0.48170 0.48892 0.56445 0.74661 0.98331 RFO step: Lambda=-9.52801748D-07. 1 2 3 0.00126404 0.00000170 0.00000000 0.00000113 0.00000024 0.00000024 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 R27 R28 R29 R30 R31 R32 R33 R34 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.92838 2.69737 2.75900 2.33941 2.66047 2.45148 2.86173 2.85885 2.08050 2.70175 2.64176 2.78764 2.66918 2.70257 2.65293 2.66524 2.70426 2.06986 2.66182 2.06896 2.67896 2.06981 2.67521 2.07000 2.69820 2.06729 2.67842 2.06952 2.07015 2.80019 2.58399 2.05957 2.80858 2.05847 1.87584 2.17232 1.93639 1.94799 1.75605 1.81636 2.00495 2.00657 1.90857 2.25345 2.12103 1.89553 2.09138 2.29551 1.90947 2.26166 2.11185 1.89479 2.28889 2.09938 2.07253 2.10745 2.10279 2.07879 2.11207 2.09221 2.07019 2.10866 2.10418 2.07121 2.11292 2.09906 2.15547 2.03897 2.08709 2.11406 2.11555 2.05348 2.10436 2.09075 2.08807 2.10938 2.08853 2.08527 2.05922 1.88604 2.33608 1.89702 2.15764 2.22758 1.90390 2.24642 2.13267 2.12275 1.86177 2.29862 3.09768 0.01230 3.13201 -0.01811 -0.67622 2.52762 3.01525 -0.20048 -2.10748 1.05137 -0.01018 -3.13452 2.19897 -0.92537 2.10020 -1.06384 0.01074 3.12988 -2.19738 0.92176 0.00606 -3.09802 3.13195 0.02786 3.12289 0.01205 0.00039 -3.11044 0.00090 -3.12305 3.09903 -0.02492 -0.01187 3.11304 -3.10597 0.01894 -0.00752 3.11869 -3.12892 -0.00271 -3.11533 0.04568 0.00155 -3.12062 3.12544 -0.01308 0.00322 -3.13531 -3.12132 -0.04360 -0.01040 3.06732 -0.03192 3.12541 3.12616 0.00031 -0.00100 -3.13945 3.12123 -0.01723 -0.00269 3.13851 3.13586 -0.00612 -3.14104 -0.01464 0.06024 -3.09655 0.00160 -3.13960 3.14006 -0.00114 -0.00125 3.09689 -3.07398 0.02415 -0.01024 3.11038 -3.10614 0.01449 0.01774 -3.13358 -3.10452 0.02735 0.00013 0.00003 0.00013 0.00011 0.00004 -0.00021 0.00000 0.00003 -0.00004 -0.00006 0.00008 0.00001 0.00006 -0.00004 0.00002 0.00003 -0.00007 0.00004 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00006 -0.00018 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00022 0.00018 0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00013 0.00004 -0.00018 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00011 0.00001 -0.00012 -0.00004 0.00007 -0.00005 -0.00001 0.00002 0.00002 0.00018 0.00006 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00005 0.00001 0.00006 0.00009 0.00005 0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00004 -0.00013 -0.00006 -0.00010 0.00019 -0.00015 0.00011 -0.00007 -0.00008 0.00005 -0.00002 -0.00004 -0.00006 0.00001 -0.00006 0.00001 0.00002 -0.00002 -0.00003 -0.00011 -0.00003 -0.00010 -0.00003 -0.00012 -0.00004 0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00016 0.00010 -0.00004 -0.00026 -0.00006 -0.00009 -0.00007 0.00024 0.00027 -0.00021 0.00001 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0.00003 -0.00001 -0.00001 -0.00005 -0.00099 -0.00058 0.00078 0.00119 0.00064 0.00031 0.00020 -0.00013 -0.00008 -0.00036 0.00023 -0.00005 0.00106 0.00019 0.00046 -0.00035 0.00039 -0.00042 0.00012 0.00019 -0.00023 -0.00008 0.00018 0.00015 0.00005 0.00005 0.00000 -0.00001 -0.00006 0.00013 0.00026 0.00009 0.00027 0.00009 0.00030 0.00011 -0.00015 0.00001 -0.00002 0.00006 0.00006 0.00035 -0.00019 0.00011 0.00056 0.00015 0.00018 -0.00012 -0.00076 -0.00081 0.00021 -0.00002 0.00062 0.00065 0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00015 -0.00018 0.00010 0.00015 -0.00025 0.00005 0.00024 -0.00030 0.00005 0.00016 -0.00021 -0.00067 0.00056 0.00010 -0.00014 -0.00013 0.00027 -0.00004 -0.00023 0.00027 -0.00006 -0.00019 0.00025 0.00063 -0.00021 -0.00052 0.00023 -0.00049 0.00030 0.00005 0.00017 -0.00024 0.00069 -0.00026 -0.00043 0.00057 0.00203 -0.00141 -0.00100 -0.00321 -0.00290 0.00401 0.00211 0.00263 0.00228 0.00126 0.00092 0.00249 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0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00015 -0.00015 0.00007 0.00012 -0.00019 0.00004 0.00018 -0.00021 0.00003 0.00012 -0.00016 -0.00061 0.00050 0.00009 -0.00011 -0.00010 0.00022 -0.00004 -0.00016 0.00020 -0.00004 -0.00014 0.00018 0.00046 -0.00014 -0.00051 0.00017 -0.00033 0.00021 0.00003 0.00013 -0.00019 0.00054 -0.00016 -0.00037 0.00005 0.00295 -0.00170 -0.00154 -0.00185 -0.00156 0.00462 0.00082 0.00189 0.00163 0.00098 0.00071 0.00194 0.00168 -0.00184 -0.00167 -0.00094 -0.00077 -0.00189 -0.00172 -0.00067 -0.00052 -0.00043 -0.00028 0.00046 0.00014 0.00017 -0.00015 0.00006 0.00029 -0.00012 0.00011 0.00015 0.00009 0.00034 0.00028 0.00058 0.00037 0.00042 0.00022 -0.00036 -0.00034 -0.00018 -0.00016 -0.00038 -0.00016 -0.00013 0.00009 0.00034 0.00006 0.00066 0.00038 0.00008 -0.00022 0.00013 -0.00017 0.00005 0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00022 -0.00023 -0.00049 -0.00020 -0.00019 0.00011 0.00004 0.00005 0.00004 0.00005 -0.00338 -0.00216 0.00012 0.00135 0.00239 0.00104 0.00111 -0.00024 -0.00057 -0.00038 0.00067 0.00086 3.92930 2.69750 2.75937 2.33925 2.66071 2.45118 2.86177 2.85896 2.08033 2.70165 2.64190 2.78773 2.66924 2.70257 2.65294 2.66525 2.70418 2.06996 2.66197 2.06902 2.67913 2.06987 2.67539 2.07008 2.69811 2.06730 2.67843 2.06956 2.07019 2.80038 2.58390 2.05964 2.80888 2.05856 1.87593 2.17213 1.93588 1.94745 1.75604 1.81634 2.00543 2.00708 1.90860 2.25345 2.12101 1.89554 2.09135 2.29551 1.90945 2.26167 2.11186 1.89479 2.28888 2.09938 2.07254 2.10759 2.10264 2.07885 2.11219 2.09202 2.07022 2.10883 2.10396 2.07124 2.11304 2.09890 2.15486 2.03947 2.08718 2.11395 2.11545 2.05369 2.10432 2.09059 2.08827 2.10934 2.08839 2.08545 2.05968 1.88590 2.33557 1.89719 2.15731 2.22780 1.90393 2.24656 2.13249 2.12329 1.86161 2.29825 3.09772 0.01525 3.13031 -0.01965 -0.67807 2.52606 3.01987 -0.19966 -2.10559 1.05299 -0.00920 -3.13380 2.20090 -0.92370 2.09836 -1.06551 0.00980 3.12911 -2.19927 0.92004 0.00539 -3.09854 3.13152 0.02759 3.12335 0.01219 0.00056 -3.11060 0.00096 -3.12276 3.09891 -0.02481 -0.01172 3.11313 -3.10563 0.01922 -0.00694 3.11907 -3.12850 -0.00249 -3.11570 0.04534 0.00137 -3.12078 3.12506 -0.01324 0.00309 -3.13521 -3.12098 -0.04355 -0.00973 3.06770 -0.03184 3.12519 3.12629 0.00014 -0.00095 -3.13940 3.12126 -0.01720 -0.00269 3.13850 3.13564 -0.00636 -3.14153 -0.01484 0.06005 -3.09645 0.00164 -3.13955 3.14010 -0.00109 -0.00463 3.09473 -3.07386 0.02550 -0.00785 3.11142 -3.10502 0.01425 0.01717 -3.13396 -3.10385 0.02821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000049 0.006738 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.674946e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 5 18 21 21 14 18 6 8 22 7 10 9 11 9 12 13 14 23 15 24 16 25 17 26 15 27 17 28 29 19 20 30 21 31 2.0788 1.4274 1.46 1.238 1.4079 1.2973 1.5144 1.5128 1.101 1.4297 1.398 1.4752 1.4125 1.4301 1.4039 1.4104 1.431 1.0953 1.4086 1.0948 1.4176 1.0953 1.4157 1.0954 1.4278 1.094 1.4174 1.0951 1.0955 1.4818 1.3674 1.0899 1.4862 1.0893 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 14 1 1 1 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 2 2 4 18 18 20 19 19 21 2 2 3 2 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 18 6 8 22 8 22 22 7 10 10 9 11 11 9 12 12 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 10 15 15 14 27 27 17 28 28 16 29 29 4 19 19 20 30 30 21 31 31 3 20 20 107.478 124.465 110.9472 111.6117 100.6141 104.0696 114.8749 114.9682 109.3532 129.1133 121.5262 108.6057 119.8271 131.5229 109.4043 129.5833 121.0002 108.5633 131.1436 120.2857 118.7472 120.7478 120.4812 119.1056 121.0126 119.8749 118.6131 120.8171 120.5603 118.6715 121.0613 120.267 123.4992 116.8243 119.5815 121.1265 121.2122 117.6555 120.5708 119.7911 119.6379 120.8585 119.6642 119.4773 117.9846 108.0624 133.8476 108.6914 123.6236 127.6311 109.0854 128.7105 122.1931 121.6247 106.6718 131.7013 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 18 18 18 18 14 14 1 1 8 8 22 22 1 1 6 6 22 22 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 4 4 10 10 12 12 28 28 2 2 4 4 18 18 30 30 19 19 31 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 18 18 21 21 14 14 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 19 3 20 10 15 2 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 23 14 23 8 13 8 13 15 24 15 24 7 13 7 13 16 25 16 25 17 26 17 26 4 15 4 15 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 29 20 30 20 30 21 31 21 31 2 3 2 177.4837 0.7048 179.4512 -1.0375 -38.7443 144.8222 172.761 -11.4869 -120.7497 60.2389 -0.5832 -179.5946 125.9914 -53.02 120.3327 -60.9538 0.6156 179.3291 -125.9006 52.8129 0.3473 -177.5036 179.4474 1.5965 178.9283 0.6905 0.0225 -178.2152 0.0518 -178.9375 177.5614 -1.4279 -0.6799 178.3643 -177.9591 1.0851 -0.4307 178.6879 -179.274 -0.1554 -178.4955 2.6172 0.0888 -178.7985 179.0747 -0.7495 0.1843 -179.6399 -178.8385 -2.4984 -0.5958 175.7443 -1.829 179.0729 179.1157 0.0176 -0.0572 -179.8775 178.8331 -0.9873 -0.1541 179.8235 179.6715 -0.3509 -179.9682 -0.839 3.4515 -177.4194 0.0917 -179.886 179.9123 -0.0654 -0.0714 177.4387 -176.1263 1.3838 -0.5867 178.2119 -177.9686 0.83 1.0164 -179.541 -177.8759 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 0 0 0 0 330.09139999999974 AuxInfo=1/0/N:17,16,13,12,15,11,19,20,10,14,9,7,8,6,18,21,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31BrOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s5;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.172700 0.000000 8.614610 2.261013 0.000000 5.750645 2.285044 4.511891 0.000000 1.973840 6.933766 8.748718 5.079205 0.000000 2.878156 5.737778 7.706542 3.714109 1.510693 0.000000 3.875696 6.409507 8.495217 4.205226 2.407944 1.429636 0.000000 2.887773 8.097988 10.008849 6.069202 1.508919 2.370346 2.352129 0.000000 3.880098 7.831558 9.872376 5.654362 2.407046 2.350931 1.470094 1.430478 0.000000 3.460966 4.386160 6.352502 2.479583 2.607740 1.381162 2.450720 3.728889 3.666769 0.000000 5.052711 5.944475 8.102611 3.710658 3.722349 2.445124 1.387922 3.715925 2.603653 2.850748 0.000000 3.491190 9.437675 11.296258 7.443143 2.612948 3.732932 3.667531 1.383507 2.448287 5.066304 4.982594 0.000000 5.058902 8.986534 11.062747 6.768551 3.720016 3.712673 2.601043 2.445170 1.386188 4.980687 3.297949 2.844302 0.000000 4.742103 3.647672 5.802749 1.425698 3.850277 2.393861 2.782138 4.701498 4.230021 1.417106 2.434700 6.083271 5.356786 0.000000 5.408530 4.613211 6.796938 2.413353 4.283932 2.790016 2.403792 4.702198 3.828910 2.461119 1.403002 6.053913 4.678141 1.404637 0.000000 4.767924 10.417920 12.354832 8.319182 3.850684 4.703670 4.233206 2.396208 2.785199 6.082544 5.362525 1.408222 2.439104 6.909614 6.613801 0.000000 5.413008 10.219776 12.250168 8.030985 4.273036 4.695044 3.825814 2.780422 2.399398 6.047021 4.680967 2.438675 1.407604 6.607458 6.041148 1.394355 0.000000 5.848770 1.415934 3.420244 1.279691 5.593383 4.383396 5.081559 6.728439 6.479340 3.055604 4.732404 8.066482 7.657409 2.393705 3.495348 9.040680 8.863894 0.000000 5.266173 2.350937 3.482928 2.589043 5.531183 4.569400 5.438770 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2.172348 5.537325 4.594471 5.711131 6.341394 7.655278 7.999506 5.358424 5.052921 0.000000 3.459401 9.863553 11.564186 8.037783 2.938010 4.317061 4.535996 2.178532 3.462912 5.561769 5.924518 1.095297 3.959685 6.751437 6.885452 2.188231 3.456231 8.508329 8.206071 9.386648 10.378174 3.042951 5.800975 6.413183 0.000000 6.032699 9.181455 11.373287 6.874796 4.588556 4.283103 2.951215 3.463505 2.187078 5.416754 3.182469 3.959865 1.095399 5.542464 4.584112 3.455344 2.183391 7.881817 8.216830 9.579465 10.171649 5.365798 6.403939 2.676720 5.055048 0.000000 6.578071 4.673866 6.959833 2.586962 5.398816 3.901982 3.434602 5.777732 4.797661 3.446367 2.185837 7.127434 5.491076 2.164591 1.093964 7.603626 6.896720 3.771260 4.776333 5.918747 5.923698 5.989739 4.350629 2.520864 7.940986 5.165803 0.000000 5.597279 11.545597 13.444898 9.469289 4.803311 5.788862 5.366740 3.420966 3.914477 7.177176 6.513570 2.179853 3.450488 8.078754 7.774823 1.095144 2.177945 10.155663 10.024047 11.299173 12.223339 5.142829 7.699901 6.588430 2.518715 4.351875 8.694867 0.000000 6.581053 11.258274 13.357498 9.000107 5.400595 5.771618 4.784758 3.906237 3.425480 7.117099 5.480523 3.449070 2.176973 7.605437 6.880211 2.176481 1.095477 9.896532 10.021088 11.371326 12.130501 6.006100 7.927535 5.155758 4.354254 2.509955 7.586474 2.497990 0.000000 4.207598 3.393518 4.575323 2.984186 4.643855 3.848329 4.824599 5.873337 5.954044 2.820575 4.990136 7.090593 7.236252 3.058180 4.238433 8.193090 8.253043 2.274225 1.089880 2.208496 3.388989 5.046767 2.448098 5.979238 7.332841 7.592232 4.824305 9.155243 9.251290 0.000000 6.433554 3.400023 2.890248 4.639989 7.161902 6.478612 7.504837 8.491033 8.657430 5.317566 7.546357 9.645228 9.949826 5.347343 6.570087 10.818833 10.951672 3.383152 2.217954 1.089294 2.262859 7.363772 4.679673 8.501151 9.748127 10.286663 6.893229 11.740491 11.957292 2.714131 0.000000 0.5094227 0.1250615 0.1026510 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10585 NPrTT= 54741 LenC2= 8997 LenP2D= 29448. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 3.36D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -870.943202581877 -871.035420198031 -0.092217616154 -871.128724062936 -0.093303864905 -870.500342098465 0.628381964470 -871.195458461110 -0.695116362645 -871.241134835978 -0.045676374868 -871.250287841020 -0.009153005042 -871.251192444977 -0.000904603957 -871.251252742331 -0.000060297354 -871.251268710090 -0.000015967759 -871.251272596198 -0.000003886108 -871.251272733267 -0.000000137069 -871.251272747264 -0.000000013997 -871.251272751161 -0.000000003897 -871.251272751592 -0.000000000430 -871.251272751675 -0.000000000084 -871.251272751647 0.000000000028 -871.251272752 17 8.590771612658e+02 -4.848628701177e+03 1.705633164382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 939524096 MDV= 580316424 LenX= 580316424 LenY= 580262622 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.15233572e+00 -3.54677214e-01 -7.36945515e-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 27 28 29 30 31 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005532724 -0.019829430 -0.013028195 0.005290801 0.004001898 0.003212046 -0.080512767 -0.008242011 0.003852137 0.021232641 0.009599290 -0.003417913 0.003891850 0.011551037 0.016938239 0.010158199 0.003311964 -0.000295414 0.008868352 -0.016415231 0.001181927 -0.007870680 0.007445751 0.001231450 -0.013262991 -0.011402283 0.004325394 -0.004289393 -0.000249902 0.000360009 -0.003493034 0.011608368 -0.003030518 0.005826315 -0.006434599 0.001370276 0.007058740 0.008580961 -0.002583994 -0.023457989 -0.005330353 0.005193598 0.003585132 0.011758432 0.000190674 0.009159816 -0.011266838 0.000735710 0.004273053 0.013140218 -0.003007687 -0.011190302 -0.009470531 -0.002516897 0.028355377 0.017021431 0.011129727 -0.028385833 -0.003324291 0.001280420 0.064339328 0.001182381 -0.007162826 -0.000823883 -0.000029540 -0.006472912 -0.003163299 -0.003495216 0.001657378 0.001245934 0.003590269 -0.000946239 0.000594235 -0.004395088 0.000453123 -0.000143806 0.005387536 -0.000888820 -0.002560924 -0.000390132 0.000865357 0.003933632 -0.000966586 -0.000361256 0.003476831 0.001768625 -0.000896963 0.003874843 -0.003559306 -0.004344802 -0.000477454 -0.005146825 -0.005023030 0.080512767 0.013670990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.264544337306 -871.264778333691 -0.000233996385 -871.264773082131 0.000005251560 -871.264781150256 -0.000008068125 -871.264781828653 -0.000000678398 -871.264782324520 -0.000000495867 -871.264782340534 -0.000000016014 -871.264782341927 -0.000000001393 -871.264782342200 -0.000000000273 -871.264782342189 0.000000000011 -871.264782342234 -0.000000000045 -871.264782342 11 8.582273485032e+02 -4.824273066198e+03 1.693869099167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 939524096 MDV= 580316424 LenX= 580316424 LenY= 580262622 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828222 -18.788268 -14.036131 -10.049917 -10.030546 -9.985023 -9.973758 -9.964576 -9.959612 -9.944410 -9.941793 -9.938952 -9.938689 -9.937483 -9.934005 -9.932077 -9.929544 -9.929541 -9.929238 -9.927711 -1.034150 -0.974821 -0.889046 -0.840529 -0.791538 -0.774888 -0.764916 -0.735143 -0.711396 -0.700206 -0.684469 -0.642137 -0.638228 -0.602415 -0.575990 -0.555138 -0.546292 -0.543100 -0.533478 -0.497635 -0.488895 -0.461327 -0.453115 -0.440912 -0.433767 -0.419968 -0.417857 -0.417201 -0.410527 -0.408940 -0.394878 -0.391142 -0.385180 -0.369870 -0.360912 -0.346402 -0.345721 -0.340553 -0.338313 -0.324680 -0.319275 -0.300431 -0.291772 -0.265882 -0.260660 -0.256530 -0.252883 -0.249386 -0.246182 -0.241106 -0.207830 -0.147024 -0.112540 -0.082226 -0.053741 -0.037295 -0.029516 -0.013648 0.009084 0.024668 0.031901 0.045037 0.054722 0.074054 0.080893 0.085476 0.103601 0.106417 0.110587 0.111857 0.112899 0.114206 0.121123 0.133204 0.134356 0.141939 0.153137 0.159018 0.166549 0.172754 0.183939 0.199559 0.205376 0.211897 0.221400 0.230253 0.235578 0.237823 0.250700 0.258244 0.263005 0.270080 0.276779 0.284341 0.290370 0.293189 0.301253 0.304173 0.307014 0.318320 0.318682 0.322070 0.327246 0.330409 0.334281 0.340446 0.345476 0.354299 0.357453 0.361375 0.363952 0.372172 0.375555 0.378598 0.385704 0.390333 0.397958 0.402641 0.406202 0.409329 0.413268 0.419367 0.423036 0.428219 0.432595 0.441494 0.443111 0.451708 0.479505 0.485024 0.495809 0.500475 0.504668 0.513313 0.518268 0.537660 0.548741 0.563908 0.573019 0.586568 0.589352 0.596747 0.603991 0.624388 0.629197 0.647561 0.662534 0.683093 0.687727 0.706663 0.713507 0.725338 0.744596 0.760093 0.767973 0.785460 0.799077 0.811301 0.819452 0.833972 0.889772 0.901754 0.912199 0.916306 0.934770 0.945864 0.962413 0.977728 0.980845 0.985090 0.994312 1.016215 1.056719 1.123259 1.139584 1.146349 1.153976 1.178687 1.186296 1.195408 1.228516 1.265922 1.319303 1.329578 1.370174 1.413298 1.450292 1.460304 1.635083 1.697415 6.483957 22.243121 22.330373 22.418433 22.427166 22.475235 22.495237 22.554368 22.569839 22.593893 22.614728 22.642408 22.658124 22.684219 22.709911 22.717855 22.767355 22.792799 31.530370 41.488775 41.514286 29.115175 29.116730 22.044582 15.956827 15.956547 15.957815 15.956099 15.954228 15.954307 15.952122 15.952164 15.952340 15.952412 15.952931 15.954405 15.954522 15.954479 15.954782 15.955692 15.956129 2.425094 2.708504 2.037071 1.448627 1.547011 1.758628 1.230272 1.299704 1.351269 1.617757 1.765821 1.658545 1.680120 1.582454 1.569882 1.547443 1.442285 1.726194 1.493039 1.543953 1.114289 1.361190 1.424791 1.378604 1.435618 1.379203 1.364878 1.228537 1.253280 1.377114 1.378444 2.182907 1.282626 1.395786 1.509126 1.423878 1.739803 1.539804 1.317824 1.459904 1.422904 1.390313 1.615254 0.949122 1.864273 1.998859 0.807631 1.169616 1.628237 1.255631 1.526268 1.752496 1.340979 1.464596 1.482574 1.813403 1.434020 1.977091 1.781855 0.651259 0.518361 0.456541 2.435344 1.293129 1.471954 1.323149 1.730251 1.308137 1.458891 1.622370 1.389981 1.532770 1.179131 1.364813 1.555336 1.395521 1.539628 1.359546 1.462995 1.477481 1.713306 1.426984 1.376331 1.236822 1.430505 1.528528 1.473376 1.324314 1.425231 1.354515 1.402334 1.562695 1.455233 1.511765 1.877458 1.680067 1.450191 1.500131 1.246888 1.668903 1.717203 1.759527 1.806603 1.596723 1.972622 1.599476 1.632074 1.961107 1.471505 1.637917 1.728832 1.784468 1.724357 2.048830 1.691264 1.874030 1.776674 1.728360 2.127602 2.125238 1.362995 1.618951 1.855276 2.125219 1.534216 1.880108 1.526835 2.010159 2.865685 1.996552 2.129174 1.653324 1.659833 1.885810 2.413576 1.981273 1.962378 1.879754 2.244323 2.409561 2.636495 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0.05311 -0.05586 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21623 0.77117 1.33319 1.14303 1.16190 0.55418 0.38254 0.38766 0.03313 0.02423 0.02521 1.13251 0.85911 0.96688 0.89344 1.00020 1.17250 1.21657 0.18194 0.36916 0.42428 1.13257 0.85908 0.98662 0.84343 1.05765 1.19997 1.10401 0.19902 0.40030 0.37361 1.15961 0.83043 0.87552 0.73780 0.95406 1.07399 0.93176 -0.09208 0.20803 0.28643 1.17448 0.81389 0.71448 0.91688 0.89097 0.83256 0.83296 0.23266 0.14518 0.26776 1.17435 0.81371 0.75250 0.41727 0.92664 0.88312 0.78936 -0.13566 -0.18805 0.18154 1.17435 0.81371 0.75500 0.47037 0.90744 0.92486 0.77408 -0.05873 -0.14451 0.19624 1.17436 0.81375 0.75366 0.40648 0.90327 0.90241 0.79129 -0.11583 -0.16384 0.18863 1.17435 0.81372 0.75490 0.45157 0.91452 0.91425 0.77912 -0.07397 -0.13203 0.20352 1.17432 0.81390 0.74629 0.59779 0.92864 0.91696 0.78535 0.13396 0.19494 0.23798 1.17436 0.81402 0.74966 0.55542 0.91971 0.93459 0.76679 0.10321 0.11702 0.23841 1.17437 0.81400 0.75198 0.57356 0.91359 0.94665 0.75655 0.03416 0.18861 0.22735 1.17436 0.81403 0.75031 0.55562 0.91166 0.93944 0.76710 0.04931 0.19365 0.23598 1.17438 0.81408 0.76367 0.37890 0.83661 0.93657 0.80630 -0.03880 -0.09776 0.20228 1.17440 0.81401 0.75494 0.56869 0.91960 0.92731 0.75644 0.05842 0.16666 0.22406 1.17442 0.81415 0.75661 0.52881 0.93464 0.90913 0.75682 0.12667 -0.00110 0.23458 1.17443 0.81412 0.75741 0.52765 0.92916 0.91604 0.75188 0.09049 0.02555 0.23558 1.17443 0.81417 0.77916 0.37831 0.79938 0.87682 0.84231 -0.06822 0.16212 0.18180 1.17443 0.81409 0.76802 0.50886 0.96317 0.82860 0.81110 0.08030 0.10224 0.17287 1.17442 0.81411 0.76190 0.54195 0.90265 0.87854 0.82315 0.00524 0.19718 0.19601 1.17464 0.81398 0.80426 0.27074 0.87275 0.78712 0.78291 0.05174 0.14761 0.15444 0.50637 0.16630 0.51320 0.20496 0.51465 0.23527 0.51390 0.22985 0.51525 0.23922 0.51124 0.22218 0.51488 0.25050 0.51508 0.25170 0.50712 0.20069 0.50608 0.21442 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 27 28 29 30 31 Br O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.032485 -0.216589 -0.156250 0.034457 -0.821826 0.385217 0.187190 0.345817 0.200040 -0.530132 -0.373202 -0.380822 -0.391470 0.223780 -0.364540 -0.234731 -0.222317 0.059720 -0.223675 -0.295144 0.139813 0.327325 0.281837 0.250076 0.256248 0.245533 0.266589 0.234619 0.233223 0.292193 0.279503 0.00000 2.58715624e+00 -1.72299845e-01 -5.17169007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5759 -0.4379 -1.3145 6.7203 -150.7452 -122.0179 -132.1521 12.5924 11.8240 -4.8135 -15.7735 12.9539 2.8196 12.5924 11.8240 -4.8135 383.4897 90.0037 57.0267 -2.6956 -6.0642 -40.6706 -37.7256 7.8047 11.6516 -16.4477 -11453.8587 -1762.0186 -369.0088 45.7619 252.9687 69.6655 -162.7174 99.8248 -148.7820 -1833.5490 -1768.3285 -360.9507 -79.6950 61.2561 21.3524 0 -871.2647823 4.484E-9 7.963E-5 -11.7272135,9.6308901,2.0963234,9.3621611,8.7908666,-3.578753 C01 [X(C17H10Br1N1O2)] 2.5871562 -0.1722998 -0.517169 @ -0.000029069 -0.000088528 -0.000090946 0.000029102 0.000179584 -0.000081260 -0.000101788 -0.000112317 -0.000006715 -0.000143996 -0.000269179 0.000039633 0.000016151 0.000100725 0.000219446 0.000115960 0.000078764 -0.000043989 -0.000019026 -0.000113112 0.000004466 0.000009387 0.000064403 -0.000049797 -0.000011901 -0.000060184 0.000014104 -0.000136674 0.000012677 0.000039125 0.000006646 0.000004877 -0.000001308 -0.000048408 -0.000020007 0.000015470 -0.000025885 0.000006155 -0.000006138 0.000129935 0.000139783 -0.000165953 -0.000030022 -0.000015926 -0.000009411 0.000042946 0.000006618 0.000001140 0.000030621 -0.000003766 -0.000000837 0.000126929 -0.000011675 0.000357647 0.000002921 0.000073372 -0.000134112 0.000026380 -0.000098911 0.000066939 0.000014939 0.000116432 -0.000084985 -0.000013685 -0.000025571 -0.000067312 -0.000053533 -0.000015618 -0.000011125 -0.000012414 0.000025476 -0.000006582 0.000022670 -0.000014277 0.000003813 0.000017301 0.000020426 -0.000001033 0.000022997 0.000018152 0.000000232 0.000000167 -0.000024592 0.000005195 -0.000000960 0.000017986 -0.000005088 0.000033908 0.000026607 -0.000010064 -0.000021597 -0.000018373 0.000009444 330.09139999999974 AuxInfo=1/0/N:17,16,13,12,15,11,19,20,10,14,9,7,8,6,18,21,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31BrOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s5;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247050 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.09139999999974 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,19,20,10,14,9,7,8,6,18,21,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31BrOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s5;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7039.inp" -scrdir="/scratch/" chk=000247050-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 000247050 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000361 0.000084 0.027953 0.007245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.789458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.9118369549 231 539 231 71 71 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 31 31 31 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 0 0 0 0 0 330.09139999999974 AuxInfo=1/0/N:17,16,13,12,15,11,19,20,10,14,9,7,8,6,18,21,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31BrOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s5;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.213273 0.000000 8.574790 2.357886 0.000000 5.854560 2.336256 4.644648 0.000000 2.078809 6.936208 8.724340 5.122052 0.000000 2.977525 5.760324 7.738566 3.748938 1.514362 0.000000 3.965711 6.477413 8.605993 4.239405 2.402566 1.429704 0.000000 2.987768 8.136142 10.040340 6.119261 1.512839 2.386598 2.358947 0.000000 3.971200 7.897217 9.968078 5.694830 2.402416 2.359222 1.475156 1.430140 0.000000 3.565287 4.381459 6.364503 2.500767 2.630330 1.397957 2.467486 3.762076 3.691910 0.000000 5.165814 6.037289 8.280323 3.722003 3.738934 2.459263 1.412471 3.746952 2.633191 2.863616 0.000000 3.597714 9.490909 11.330988 7.513845 2.639345 3.769667 3.694320 1.403871 2.466633 5.119953 5.032670 0.000000 5.168869 9.090459 11.215706 6.824816 3.739646 3.743961 2.627363 2.463519 1.410384 5.027293 3.339577 2.864503 0.000000 4.859378 3.671155 5.892558 1.407860 3.892777 2.434423 2.834009 4.761069 4.287188 1.431031 2.470234 6.163020 5.433066 0.000000 5.527100 4.714929 6.997679 2.415568 4.305541 2.808798 2.432013 4.737506 3.861360 2.470607 1.408573 6.108783 4.724992 1.427826 0.000000 4.880188 10.502112 12.441671 8.397910 3.884839 4.750564 4.273075 2.426260 2.819412 6.146216 5.424169 1.417643 2.464011 7.002141 6.679809 0.000000 5.532172 10.322641 12.387132 8.098974 4.306253 4.737802 3.860148 2.810846 2.430879 6.105565 4.731167 2.462216 1.415659 6.693720 6.096786 1.417361 0.000000 5.892821 1.427387 3.503664 1.297267 5.583979 4.386876 5.125591 6.753580 6.524655 3.028621 4.798272 8.110894 7.738991 2.394174 3.571951 9.112780 8.948584 0.000000 5.184457 2.354727 3.537421 2.557716 5.407218 4.471683 5.407277 6.668971 6.661401 3.229406 5.369854 7.938927 7.938738 3.129788 4.375285 9.034356 9.031469 1.481796 0.000000 6.227556 2.363376 2.487858 3.593888 6.649149 5.803405 6.773532 7.962901 8.016361 4.546688 6.706398 9.195121 9.300528 4.415497 5.642912 10.331867 10.375646 2.316060 1.367389 0.000000 7.414792 1.460003 1.237964 3.544424 7.526563 6.522376 7.391150 8.822266 8.743401 5.158745 7.109903 10.119612 9.994638 4.719529 5.867531 11.216705 11.158364 2.328271 2.325438 1.486236 0.000000 2.525206 7.100734 8.813832 5.438843 1.100954 2.215402 3.226362 2.215154 3.226503 3.007788 4.485283 3.018348 4.491925 4.342500 4.916408 4.336209 4.925237 5.845573 5.704085 6.858286 7.668205 0.000000 3.439551 4.121112 5.851516 2.773255 2.922679 2.172492 3.461865 4.303138 4.529356 1.095325 3.958347 5.555659 5.915513 2.199495 3.466244 6.728968 6.876436 2.876664 2.806597 3.987572 4.681613 3.011177 0.000000 6.038580 6.878331 9.141139 4.587429 4.589230 3.459651 2.187987 4.288907 2.959201 3.958364 1.094845 5.423367 3.185572 3.458692 2.172348 5.537325 4.594471 5.711132 6.341394 7.655279 7.999507 5.358424 5.052921 0.000000 3.459400 9.863553 11.564186 8.037783 2.938011 4.317061 4.535997 2.178532 3.462912 5.561769 5.924518 1.095297 3.959685 6.751437 6.885452 2.188231 3.456231 8.508329 8.206070 9.386648 10.378174 3.042951 5.800975 6.413184 0.000000 6.032698 9.181455 11.373287 6.874796 4.588556 4.283103 2.951215 3.463504 2.187077 5.416754 3.182469 3.959865 1.095398 5.542463 4.584112 3.455344 2.183391 7.881817 8.216829 9.579464 10.171649 5.365797 6.403938 2.676720 5.055048 0.000000 6.578071 4.673866 6.959833 2.586962 5.398816 3.901983 3.434602 5.777733 4.797661 3.446367 2.185837 7.127435 5.491076 2.164591 1.093965 7.603627 6.896720 3.771260 4.776333 5.918747 5.923699 5.989740 4.350629 2.520864 7.940986 5.165804 0.000000 5.597279 11.545597 13.444898 9.469289 4.803311 5.788863 5.366741 3.420966 3.914476 7.177176 6.513571 2.179853 3.450489 8.078753 7.774823 1.095144 2.177945 10.155663 10.024047 11.299173 12.223340 5.142829 7.699900 6.588430 2.518715 4.351875 8.694867 0.000000 6.581052 11.258274 13.357498 9.000107 5.400595 5.771618 4.784758 3.906237 3.425479 7.117099 5.480524 3.449070 2.176973 7.605437 6.880211 2.176481 1.095477 9.896533 10.021088 11.371326 12.130501 6.006100 7.927535 5.155758 4.354254 2.509955 7.586474 2.497990 0.000000 4.207598 3.393518 4.575323 2.984186 4.643855 3.848330 4.824599 5.873337 5.954045 2.820575 4.990136 7.090593 7.236252 3.058181 4.238434 8.193091 8.253043 2.274225 1.089879 2.208496 3.388989 5.046767 2.448098 5.979239 7.332841 7.592232 4.824305 9.155243 9.251290 0.000000 6.433554 3.400022 2.890248 4.639989 7.161901 6.478611 7.504836 8.491032 8.657430 5.317565 7.546356 9.645228 9.949826 5.347343 6.570087 10.818833 10.951671 3.383151 2.217954 1.089294 2.262858 7.363771 4.679673 8.501151 9.748126 10.286662 6.893228 11.740490 11.957291 2.714130 0.000000 C17H10BrNO2 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 0 0 0 0 0 330.09139999999974 AuxInfo=1/0/N:17,16,13,12,15,11,19,20,10,14,9,7,8,6,18,21,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31BrOO1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s5;s10;s11;s12;s13;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5094227 0.1250614 0.1026510 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= 10585 NPrTT= 54741 LenC2= 8997 LenP2D= 29448. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 3.36D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -870.969967891446 -871.046908174457 -0.076940283011 -871.108518820759 -0.061610646302 -870.541355410297 0.567163410462 -871.217586231394 -0.676230821097 -871.228182975651 -0.010596744257 -871.263125096315 -0.034942120664 -871.264578591399 -0.001453495085 -871.264776104458 -0.000197513059 -871.264809662870 -0.000033558412 -871.264816055683 -0.000006392813 -871.264816670246 -0.000000614562 -871.264816697647 -0.000000027401 -871.264816702704 -0.000000005057 -871.264816703854 -0.000000001150 -871.264816703997 -0.000000000144 -871.264816704015 -0.000000000017 -871.264816704 17 8.582273621753e+02 -4.824272995978e+03 1.693868980144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=365451517. IVT= 181843 IEndB= 181843 NGot= 939524096 MDV= 580316048 LenX= 580316048 LenY= 580262246 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=365279189. 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 1.18D-14 1.04D-09 XBig12= 2.80D+03 4.37D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.18D-14 1.04D-09 XBig12= 5.52D+02 5.63D+00. 93 vectors produced by pass 2 Test12= 1.18D-14 1.04D-09 XBig12= 3.57D+00 1.90D-01. 93 vectors produced by pass 3 Test12= 1.18D-14 1.04D-09 XBig12= 2.91D-03 5.93D-03. 85 vectors produced by pass 4 Test12= 1.18D-14 1.04D-09 XBig12= 1.14D-06 9.94D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.04D-09 XBig12= 9.10D-11 9.17D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.04D-09 XBig12= 1.77D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.178 44.404 224.361 -0.156 6.795 100.484 1087.248 168.296 518.398 1.323 24.372 178.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2551.100S 2018-01-29T01:18:34.000+01:00 -18.82822 -18.78827 -14.03613 -10.04992 -10.03055 -9.98502 -9.97375 -9.96459 -9.95963 -9.94441 -9.94180 -9.93894 -9.93868 -9.93748 -9.93401 -9.93208 -9.92954 -9.92954 -9.92923 -9.92770 -1.03415 -0.97482 -0.88905 -0.84053 -0.79153 -0.77490 -0.76491 -0.73514 -0.71140 -0.70020 -0.68447 -0.64214 -0.63823 -0.60242 -0.57599 -0.55514 -0.54629 -0.54310 -0.53348 -0.49763 -0.48889 -0.46133 -0.45312 -0.44091 -0.43377 -0.41997 -0.41786 -0.41720 -0.41053 -0.40894 -0.39488 -0.39114 -0.38518 -0.36987 -0.36091 -0.34640 -0.34572 -0.34055 -0.33831 -0.32468 -0.31927 -0.30043 -0.29178 -0.26589 -0.26066 -0.25653 -0.25289 -0.24939 -0.24618 -0.24111 -0.20783 -0.14703 -0.11254 -0.08222 -0.05374 -0.03730 -0.02951 -0.01365 0.00908 0.02474 0.03186 0.04508 0.05471 0.07406 0.08090 0.08548 0.10360 0.10642 0.11060 0.11186 0.11290 0.11421 0.12112 0.13320 0.13435 0.14196 0.15314 0.15902 0.16656 0.17276 0.18394 0.19956 0.20537 0.21189 0.22137 0.23026 0.23557 0.23780 0.25066 0.25823 0.26302 0.27007 0.27676 0.28432 0.29038 0.29320 0.30126 0.30417 0.30703 0.31832 0.31869 0.32207 0.32726 0.33041 0.33429 0.34045 0.34545 0.35428 0.35747 0.36137 0.36397 0.37214 0.37556 0.37860 0.38573 0.39034 0.39796 0.40264 0.40622 0.40934 0.41329 0.41938 0.42305 0.42822 0.43261 0.44147 0.44304 0.45173 0.47950 0.48499 0.49581 0.50046 0.50465 0.51332 0.51829 0.53765 0.54872 0.56391 0.57301 0.58660 0.58936 0.59674 0.60400 0.62441 0.62919 0.64755 0.66252 0.68309 0.68772 0.70666 0.71351 0.72534 0.74460 0.76009 0.76798 0.78547 0.79907 0.81131 0.81948 0.83398 0.88975 0.90176 0.91221 0.91631 0.93476 0.94584 0.96242 0.97774 0.98081 0.98507 0.99430 1.01621 1.05671 1.12325 1.13957 1.14632 1.15398 1.17872 1.18629 1.19541 1.22853 1.26594 1.31930 1.32956 1.37021 1.41329 1.45028 1.46033 1.63508 1.69737 6.48395 22.24312 22.33036 22.41843 22.42717 22.47523 22.49524 22.55437 22.56984 22.59390 22.61473 22.64241 22.65811 22.68422 22.70991 22.71786 22.76736 22.79280 31.53037 41.48877 41.51428 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 27 28 29 30 31 Br O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.032473 -0.216533 -0.156263 0.034406 -0.821755 0.385109 0.187026 0.345764 0.200053 -0.530049 -0.373099 -0.380806 -0.391415 0.223858 -0.364503 -0.234736 -0.222358 0.059639 -0.223590 -0.295082 0.139800 0.327325 0.281778 0.250085 0.256247 0.245496 0.266589 0.234624 0.233235 0.292141 0.279487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O N C C C C C C C C C C C C C C C C C -0.032473 -0.216533 -0.156263 0.034406 -0.494430 0.385109 0.187026 0.345764 0.200053 -0.248272 -0.123014 -0.124559 -0.145920 0.223858 -0.097914 -0.000112 0.010877 0.059639 0.068551 -0.015595 0.139800 0.00000 -2.60403706e+00 1.88112786e-01 -4.16585410e-01 4.98177681e+02 4.44036922e+01 2.24361192e+02 -1.56481948e-01 6.79463004e+00 1.00484498e+02 -3.1093 -0.0002 0.0004 0.0007 2.8391 6.3411 25.3575 39.1087 52.9751 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2543 39.0890 52.9717 67.5670 92.5681 100.6674 138.3214 149.5257 189.3611 231.0822 235.3351 267.8147 288.4818 340.5126 387.6218 407.3318 415.9107 448.2402 480.1571 491.1705 520.2796 558.0307 585.6061 593.2347 607.2604 626.7466 657.4524 670.9639 690.8010 705.8092 721.3342 744.8001 756.9668 766.9979 785.8106 816.9081 818.9654 840.9487 846.6465 862.0423 885.6660 900.2296 947.7035 949.5861 956.1410 971.0109 992.7493 994.9563 1025.9539 1036.8741 1064.7871 1094.5295 1115.7105 1120.1574 1148.0181 1170.4764 1178.8739 1185.9757 1201.0948 1223.5602 1260.5900 1288.7767 1302.8090 1312.7209 1354.8787 1390.0378 1443.1917 1449.4204 1456.5739 1482.1055 1556.8259 1574.5587 1592.5441 1598.7260 1618.1020 1637.9865 1708.4347 3080.9716 3131.6721 3139.8827 3143.2192 3144.5788 3151.6755 3168.8364 3173.7711 3208.2158 3234.5764 7.9230 10.7086 6.0825 5.6350 7.8331 8.6693 5.2662 5.3444 7.3595 8.2679 7.7512 6.3789 4.5245 4.9548 5.6341 7.8434 3.7519 3.0684 4.7906 6.6504 4.6736 5.1488 4.2730 3.7983 5.6189 6.5913 6.2701 4.7714 6.8906 6.2385 5.8294 2.3840 4.6263 2.9496 2.1768 6.0628 1.6504 4.2983 1.7767 4.5649 1.5179 1.5089 2.2486 1.5748 1.4280 1.3739 1.4993 4.3015 2.0979 2.8440 1.4198 2.1845 1.7216 1.1561 1.3949 1.3294 1.3358 3.7121 2.0761 2.1936 2.9225 1.5083 1.7151 2.0057 6.2043 4.1493 2.4064 4.4162 2.8354 4.1788 6.5675 7.3106 6.6007 8.1181 7.3271 9.8382 12.2568 1.0874 1.0860 1.0897 1.0914 1.0904 1.0951 1.1003 1.0961 1.0904 1.1084 0.0030 0.0096 0.0101 0.0152 0.0395 0.0518 0.0594 0.0704 0.1555 0.2601 0.2529 0.2696 0.2218 0.3385 0.4988 0.7667 0.3824 0.3632 0.6507 0.9453 0.7454 0.9447 0.8634 0.7876 1.2208 1.5255 1.5968 1.2656 1.9374 1.8311 1.7871 0.7792 1.5619 1.0224 0.7920 2.3838 0.6522 1.7910 0.7504 1.9987 0.7015 0.7205 1.1899 0.8366 0.7692 0.7632 0.8706 2.5089 1.3010 1.8015 0.9484 1.5419 1.2627 0.8547 1.0832 1.0731 1.0938 3.0762 1.7647 1.9349 2.7362 1.4761 1.7151 2.0364 6.7103 4.7236 2.9530 5.4662 3.5443 5.4083 9.3785 10.6788 9.8633 12.2251 11.3029 15.5519 21.0777 6.0813 6.2751 6.3299 6.3532 6.3525 6.4088 6.5099 6.5050 6.6125 6.8326 0.8328 0.3023 10.7820 0.9950 0.4915 3.6842 1.3010 1.3083 0.5224 0.7853 3.5631 1.3939 7.2200 5.4630 5.2962 5.2859 10.5072 6.2798 15.6396 7.2732 0.1176 1.5471 8.6564 8.4507 6.8557 16.7109 15.4032 11.9109 28.3665 3.8228 16.8312 62.8893 101.6248 2.7564 24.5582 80.2277 64.5171 13.7872 30.1348 11.5826 0.6885 33.1835 5.9659 1.9443 1.2623 0.2424 0.4063 3.8754 2.1350 54.8913 44.2639 1.2791 4.6141 27.2650 4.3119 8.0840 2.8424 216.6008 6.4677 9.1689 10.9219 0.2117 0.3853 3.4336 0.1415 10.5902 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