Gaussian 09 GINC-KIMIK2024 CBGUSER 000272763 EM64L-G09RevD.01 14-Mar-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 298.04799999999983 0 1 AuxInfo=1/0/N:15,13,14,17,10,11,16,18,7,8,6,12,9,1,5,4,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,18.1/rA:32BrOO1O1NCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s12;s16;s1s17;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s2;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18248.inp" -scrdir="/scratch/" chk=000272763.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 000272763 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 18 9 29 9 12 6 12 22 7 9 19 8 20 21 10 11 13 23 14 24 16 15 25 15 26 27 17 28 18 30 31 32 1.9637 1.3773 0.9952 1.2035 1.2221 1.4715 1.4035 1.0165 1.5401 1.5343 1.1363 1.5057 1.1126 1.1147 1.4019 1.4052 1.3977 1.0937 1.3968 1.0878 1.4856 1.3979 1.0896 1.3986 1.0888 1.0877 1.3395 1.089 1.4861 1.1004 1.1083 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 5 5 5 7 7 9 6 6 6 8 8 20 7 7 10 2 2 3 8 8 13 8 8 14 4 4 5 10 10 15 11 11 15 13 13 14 12 12 17 16 16 18 1 1 1 17 17 31 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 29 12 22 22 7 9 19 9 19 19 8 20 21 20 21 21 10 11 11 3 6 6 13 23 23 14 24 24 5 16 16 15 25 25 15 26 26 14 27 27 17 28 28 18 30 30 17 31 32 31 32 32 112.7067 120.3398 116.4831 122.9098 112.8545 108.764 108.9702 108.4179 110.1393 107.5469 114.3315 109.3909 109.0194 110.1479 108.1647 105.3911 121.9844 118.5245 119.4659 120.2842 110.6972 129.0055 120.0924 120.6591 119.2408 120.1693 120.2678 119.5627 120.1231 124.8537 115.0163 120.367 119.5677 120.0653 120.2366 119.8094 119.9539 119.6685 120.1766 120.1549 119.8673 117.3414 122.7886 123.2138 121.1199 115.6663 109.0669 106.9655 107.076 111.801 113.8848 107.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 12 12 12 22 22 22 6 6 22 22 5 5 5 9 9 9 19 19 19 5 5 7 7 19 19 6 6 20 20 21 21 7 7 11 11 7 7 10 10 8 8 23 23 8 8 24 24 4 4 5 5 10 10 25 25 11 11 26 26 12 12 28 28 16 16 16 30 30 30 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 3 6 7 9 19 7 9 19 4 16 4 16 8 20 21 8 20 21 8 20 21 2 3 2 3 2 3 10 11 10 11 10 11 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 17 28 17 28 14 27 14 27 13 27 13 27 18 30 18 30 1 31 32 1 31 32 -2.5164 178.6889 115.6913 -123.9577 -6.9908 -58.5405 61.8105 178.7773 3.0751 -177.8295 176.924 -3.9807 -60.8215 63.2282 177.9961 178.6295 -57.3208 57.4471 61.2052 -174.7452 -59.9773 -48.6442 132.6952 74.4125 -104.2481 -166.5163 14.8231 -32.4543 149.3829 -156.0983 25.739 89.1988 -88.9639 -178.1302 2.8915 0.0157 -178.9626 178.0887 -1.7384 -0.1214 -179.9485 0.1264 -179.8463 179.1191 -0.8536 0.086 -179.876 179.9142 -0.0477 18.1421 -161.2726 -160.9043 19.681 -0.1621 179.8324 179.8104 -0.195 0.0558 -179.9388 -179.9823 0.0231 -178.893 1.2402 0.4886 -179.3783 -109.1382 132.7778 10.389 70.7353 -47.3487 -169.7375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 9180 NPrTT= 46461 LenC2= 8283 LenP2D= 26785. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 9.44D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00305 0.00596 0.00665 0.00761 0.00943 0.01080 0.01580 0.01726 0.01766 0.01946 0.01995 0.02051 0.02079 0.02108 0.02112 0.02117 0.02120 0.02124 0.02193 0.02863 0.04015 0.04082 0.04661 0.04956 0.05436 0.05776 0.06300 0.06388 0.07507 0.09519 0.13004 0.14107 0.15134 0.15916 0.15972 0.15998 0.16000 0.16000 0.16002 0.16003 0.16010 0.16083 0.16361 0.17625 0.19144 0.21883 0.21997 0.22008 0.22042 0.22084 0.22181 0.22837 0.23697 0.24483 0.25037 0.25299 0.26537 0.27584 0.29551 0.30342 0.30671 0.32147 0.32344 0.32729 0.32987 0.33624 0.33916 0.34135 0.34212 0.34865 0.34922 0.34952 0.34996 0.35085 0.35255 0.37817 0.41568 0.41911 0.44898 0.45210 0.45800 0.45822 0.46093 0.47167 0.48656 0.49230 0.57537 0.83314 0.98158 RFO step: Lambda=-2.10191474D-08. 1 2 3 0.00168911 0.00000119 0.00000000 0.00000066 0.00000002 0.00000002 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 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 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 3.89922 2.65244 1.88090 2.35648 2.40563 2.76005 2.62951 1.93021 2.95686 2.89221 2.08845 2.88172 2.09330 2.09441 2.68106 2.68089 2.66983 2.07067 2.67002 2.07416 2.82200 2.67176 2.07055 2.67143 2.07106 2.07062 2.57406 2.07740 2.81149 2.07501 2.07869 2.07779 1.91031 2.12219 2.05942 2.09249 1.98309 1.96779 1.85504 1.87572 1.91100 1.86762 2.00693 1.90092 1.86022 1.91098 1.91967 1.85898 2.13546 2.07750 2.06907 2.13783 1.95659 2.18710 2.10343 2.10374 2.07576 2.11225 2.08476 2.08617 2.13336 2.15256 1.99726 2.10312 2.08472 2.09534 2.09433 2.09187 2.09698 2.08412 2.09971 2.09935 2.10877 2.06809 2.10632 2.15995 2.05949 2.06370 1.91910 1.79266 1.82448 1.97760 1.99021 1.94256 -0.02882 -3.11141 2.08612 -2.05741 -0.01660 -1.20009 0.93957 2.98037 -0.05018 3.09466 -3.04446 0.10037 -0.97871 1.17306 -3.11082 3.11487 -1.01655 0.98275 1.09216 -3.03925 -1.03995 -0.37782 2.82477 1.82091 -1.25969 -2.41115 0.79144 -0.65579 2.53832 -2.80219 0.39192 1.44391 -1.64516 -3.08077 0.08539 0.00855 -3.10847 3.08021 -0.05649 -0.01087 3.13561 -0.00018 -3.13685 3.11724 -0.01944 0.00477 -3.13831 3.14147 -0.00161 0.02744 -3.11391 -3.11743 0.02441 -0.00607 3.14028 3.13057 -0.00626 0.00379 3.14063 -3.13631 0.00053 -3.11475 0.01758 0.02659 -3.12426 -1.92325 2.36521 0.11906 1.22762 -0.76710 -3.01324 0.00000 0.00001 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0.00037 0.00056 0.00049 0.00024 0.00006 -0.00025 -0.00043 0.00033 0.00033 0.00034 0.00016 0.00016 0.00017 0.00013 0.00014 0.00014 0.00077 0.00080 0.00080 0.00083 0.00086 0.00089 -0.00090 -0.00100 -0.00097 -0.00107 -0.00089 -0.00099 -0.00008 -0.00010 0.00003 0.00001 0.00008 0.00012 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00005 -0.00002 -0.00054 -0.00056 -0.00036 -0.00038 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00003 0.00009 0.00007 0.00011 0.00009 -0.00041 -0.00046 -0.00038 -0.00040 -0.00045 -0.00037 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00010 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00005 -0.00003 0.00007 0.00000 0.00007 0.00015 -0.00011 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00001 -0.00010 0.00010 0.00000 -0.00001 0.00014 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-0.00046 -0.00056 0.00005 0.00001 0.00005 0.00001 -0.00007 -0.00003 -0.00004 0.00001 0.00006 0.00009 0.00016 0.00020 -0.00069 -0.00075 -0.00062 -0.00073 -0.00079 -0.00066 3.89915 2.65236 1.88090 2.35647 2.40561 2.76010 2.62950 1.93018 2.95676 2.89224 2.08845 2.88172 2.09332 2.09441 2.68108 2.68087 2.66980 2.07068 2.67006 2.07416 2.82201 2.67180 2.07055 2.67142 2.07106 2.07063 2.57407 2.07739 2.81150 2.07500 2.07872 2.07780 1.91036 2.12206 2.05950 2.09265 1.98303 1.96805 1.85483 1.87582 1.91095 1.86756 2.00676 1.90105 1.86031 1.91096 1.91973 1.85891 2.13528 2.07768 2.06907 2.13785 1.95678 2.18689 2.10345 2.10369 2.07578 2.11224 2.08477 2.08617 2.13328 2.15262 1.99728 2.10310 2.08475 2.09533 2.09433 2.09187 2.09698 2.08412 2.09970 2.09936 2.10877 2.06809 2.10632 2.15995 2.05951 2.06369 1.91908 1.79271 1.82454 1.97762 1.99022 1.94245 -0.02884 -3.11139 2.08611 -2.05712 -0.01638 -1.19926 0.94070 2.98144 -0.04983 3.09494 -3.04497 0.09980 -0.97803 1.17368 -3.11018 3.11516 -1.01631 0.98302 1.09251 -3.03896 -1.03964 -0.37709 2.82553 1.82182 -1.25875 -2.41027 0.79235 -0.65788 2.53619 -2.80431 0.38977 1.44187 -1.64724 -3.08085 0.08533 0.00851 -3.10850 3.08027 -0.05639 -0.01085 3.13567 -0.00017 -3.13684 3.11722 -0.01945 0.00481 -3.13831 3.14146 -0.00165 0.02693 -3.11453 -3.11788 0.02385 -0.00602 3.14028 3.13062 -0.00625 0.00372 3.14060 -3.13634 0.00053 -3.11470 0.01767 0.02676 -3.12406 -1.92394 2.36445 0.11844 1.22690 -0.76789 -3.01391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.008967 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.544768e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 18 9 29 9 12 6 12 22 7 9 19 8 20 21 10 11 13 23 14 24 16 15 25 15 26 27 17 28 18 30 31 32 2.0634 1.4036 0.9953 1.247 1.273 1.4606 1.3915 1.0214 1.5647 1.5305 1.1052 1.5249 1.1077 1.1083 1.4188 1.4187 1.4128 1.0958 1.4129 1.0976 1.4933 1.4138 1.0957 1.4137 1.096 1.0957 1.3621 1.0993 1.4878 1.098 1.1 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 12 5 5 5 7 7 9 6 6 6 8 8 20 7 7 10 2 2 3 8 8 13 8 8 14 4 4 5 10 10 15 11 11 15 13 13 14 12 12 17 16 16 18 1 1 1 17 17 31 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 29 12 22 22 7 9 19 9 19 19 8 20 21 20 21 21 10 11 11 3 6 6 13 23 23 14 24 24 5 16 16 15 25 25 15 26 26 14 27 27 17 28 28 18 30 30 17 31 32 31 32 32 109.4527 121.5923 117.9964 119.8911 113.6226 112.7459 106.2857 107.4707 109.4921 107.007 114.9888 108.9145 106.5826 109.4914 109.9893 106.5117 122.3529 119.0318 118.5489 122.4886 112.1043 125.3116 120.5177 120.5353 118.9323 121.0229 119.4479 119.5287 122.2326 123.3323 114.4348 120.5 119.4454 120.054 119.9963 119.8555 120.1481 119.411 120.3046 120.2838 120.8235 118.4931 120.6834 123.756 118.0004 118.2416 109.9564 102.7116 104.535 113.308 114.0306 111.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 12 12 12 22 22 22 6 6 22 22 5 5 5 9 9 9 19 19 19 5 5 7 7 19 19 6 6 20 20 21 21 7 7 11 11 7 7 10 10 8 8 23 23 8 8 24 24 4 4 5 5 10 10 25 25 11 11 26 26 12 12 28 28 16 16 16 30 30 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 3 6 7 9 19 7 9 19 4 16 4 16 8 20 21 8 20 21 8 20 21 2 3 2 3 2 3 10 11 10 11 10 11 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 17 28 17 28 14 27 14 27 13 27 13 27 18 30 18 30 1 31 32 1 31 -1.6515 -178.2707 119.526 -117.8807 -0.9511 -68.7601 53.8332 170.7628 -2.8748 177.3107 -174.4347 5.7509 -56.0759 67.2115 -178.2371 178.4687 -58.2439 56.3075 62.5763 -174.1362 -59.5848 -21.6473 161.8474 104.3302 -72.175 -138.1485 45.3463 -37.5742 145.4349 -160.5538 22.4553 82.7302 -94.2607 -176.5148 4.8928 0.49 -178.1024 176.4832 -3.2364 -0.623 179.6573 -0.0101 -179.7284 178.6047 -1.1137 0.2735 -179.8119 179.9928 -0.0925 1.5724 -178.4138 -178.6155 1.3984 -0.348 179.9247 179.3686 -0.3587 0.2172 179.9446 -179.6972 0.0302 -178.4621 1.007 1.5237 -179.0071 -110.1944 135.5164 6.8218 70.3377 -43.9516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.04799999999983 AuxInfo=1/0/N:15,13,14,17,10,11,16,18,7,8,6,12,9,1,5,4,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,18.1/rA:32BrOO1O1NCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s12;s16;s1s17;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s2;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.645033 0.000000 8.339295 2.239924 0.000000 5.449080 4.688286 4.493629 0.000000 5.903122 2.729714 3.497069 2.277065 0.000000 7.221640 2.396835 2.475317 2.769030 1.471523 0.000000 8.383398 3.011926 3.376677 3.856356 2.509489 1.540058 0.000000 8.486214 4.390483 4.738712 3.838994 3.061167 2.559274 1.505736 0.000000 7.690743 1.377284 1.203541 3.890283 2.443785 1.534330 2.493808 3.871956 0.000000 8.136001 5.218299 5.191261 3.177802 3.327616 2.979559 2.543372 1.401888 4.456272 0.000000 9.299503 5.204973 5.878362 5.075923 4.111399 3.791909 2.502496 1.405169 4.957481 2.424415 0.000000 4.973246 4.023663 4.411527 1.222138 1.403486 2.494311 3.562622 3.673056 3.562860 3.396518 4.762651 0.000000 8.647337 6.544915 6.585738 4.055309 4.497469 4.352134 3.819961 2.425608 5.844932 1.397660 2.793915 4.326629 0.000000 9.748952 6.534677 7.138228 5.664079 5.104285 4.942850 3.793328 2.428660 6.234605 2.796775 1.396816 5.463612 2.417773 0.000000 9.446972 7.116091 7.445121 5.240539 5.269070 5.173154 4.312144 2.807275 6.612452 2.425516 2.423745 5.283275 1.397930 1.398556 0.000000 3.775172 4.860496 5.639053 2.403331 2.437289 3.813555 4.741633 4.715955 4.730209 4.475915 5.550596 1.485645 5.133668 6.092838 5.910833 0.000000 2.823373 6.018589 6.565452 2.875779 3.647027 4.918784 5.939950 5.825237 5.792562 5.346434 6.690143 2.446137 5.833753 7.084342 6.698302 1.339537 0.000000 1.963723 7.129866 7.896799 4.354150 4.907890 6.273004 7.214201 7.038314 7.085443 6.609605 7.738805 3.844554 6.940652 8.022680 7.651538 2.486725 1.486121 0.000000 7.318468 3.336966 2.651309 2.293504 2.131558 1.136259 2.206323 2.849807 2.167135 2.767685 4.233332 2.557281 4.113110 5.210934 5.167082 4.032341 4.919764 6.369478 0.000000 8.561977 2.680816 3.700463 4.604840 2.795231 2.178839 1.112569 2.158496 2.702408 3.420621 2.616387 4.048406 4.565101 4.000313 4.800286 5.001554 6.293189 7.442475 3.124440 0.000000 9.327613 3.400651 3.233292 4.554028 3.454064 2.175606 1.114706 2.134555 2.698480 3.039523 2.995104 4.461372 4.272041 4.240360 4.760496 5.743663 6.889124 8.217648 2.527563 1.771634 0.000000 5.931497 2.499175 3.901559 3.201216 1.016530 2.129040 2.803476 3.414979 2.745567 3.958991 4.188126 2.133868 5.047032 5.229550 5.600312 2.631666 3.937333 4.984852 3.033278 2.675514 3.809681 0.000000 7.678518 5.056279 4.688084 2.389509 3.079355 2.668380 2.778157 2.173744 4.099210 1.093702 3.422030 2.929919 2.154772 3.890288 3.410233 4.184075 4.923495 6.296718 2.086055 3.792024 3.195511 3.921660 0.000000 9.765553 5.028013 5.954717 5.804206 4.461266 4.110668 2.700078 2.167633 5.016306 3.413431 1.087779 5.340296 3.881662 2.152593 3.405808 6.069041 7.295911 8.291220 4.755075 2.380246 3.103522 4.329268 4.327342 0.000000 8.623373 7.290925 7.140787 4.123169 5.070813 4.991553 4.695768 3.410117 6.487448 2.154946 3.883553 4.621863 1.089646 3.406903 2.160507 5.366539 5.833191 6.911909 4.552140 5.523297 5.107084 5.723168 2.469649 4.971306 0.000000 10.512665 7.276059 8.032083 6.698760 6.009389 5.891510 4.657712 3.414064 7.105580 3.885581 2.156082 6.419759 3.405272 1.088807 2.159189 6.929034 7.927088 8.755421 6.242386 4.679387 5.059854 6.009916 4.979087 2.474765 4.307692 0.000000 10.008670 8.187241 8.511059 6.052280 6.255422 6.231278 5.399706 3.894936 7.687194 3.411020 3.409449 6.143402 2.160046 2.160380 1.087662 6.641048 7.304077 8.141693 6.174887 5.865580 5.823233 6.575819 4.305458 4.302773 2.490563 2.488578 0.000000 4.039391 4.765494 5.953850 3.314279 2.624759 4.083664 4.797772 4.788382 4.922361 4.811493 5.399969 2.208911 5.436724 5.964487 5.984688 1.089022 2.135489 2.762863 4.561051 4.820774 5.871720 2.393816 4.738162 5.769437 5.822150 6.681857 6.712621 0.000000 8.131497 0.995243 2.371881 5.509588 3.658500 3.293184 3.895036 5.325396 1.986369 6.163741 6.106424 4.882662 7.506890 7.460209 8.078364 5.660624 6.753307 7.815118 4.120678 3.520120 4.111392 3.405261 5.958573 5.848082 8.243992 8.169673 9.154108 5.557692 0.000000 3.161609 6.384763 6.556260 2.617798 4.014070 5.071800 6.195661 6.077843 5.941101 5.403005 7.079798 2.670755 5.882505 7.449919 6.912590 2.128132 1.100417 2.199116 4.827678 6.710306 7.038106 4.525647 4.796598 7.776290 5.720657 8.365687 7.498510 3.112963 7.095761 0.000000 2.520868 8.082285 8.723919 4.825118 5.707565 7.006925 7.887541 7.542188 7.936035 6.950262 8.208492 4.523839 7.088104 8.324514 7.795034 3.287276 2.158792 1.108333 6.987110 8.197075 8.872895 5.874283 6.640754 8.850769 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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 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21405 0.76746 1.11481 1.18332 1.35953 0.33022 0.38500 0.54906 0.02530 0.02211 0.02345 1.13228 0.85948 0.94715 0.87351 1.25576 1.09534 1.12133 0.50104 0.32078 0.33271 1.13246 0.85920 0.97682 0.82678 1.02632 1.18495 1.19817 0.35343 0.27799 0.34050 1.13241 0.85927 0.96736 0.84369 1.21766 1.13348 1.06825 0.41545 0.39971 0.21653 1.15917 0.83109 0.82153 0.74370 1.00438 1.10889 0.99352 0.22269 0.38076 0.15430 1.17430 0.81408 0.72734 0.62327 0.81080 0.83858 0.96072 0.00084 0.02802 0.18341 1.17424 0.81410 0.72175 0.69099 0.87817 0.89054 0.91862 0.15663 0.10993 0.22751 1.17437 0.81397 0.75736 0.36602 0.80257 0.89342 0.90430 0.10594 -0.13194 -0.22099 1.17461 0.81377 0.80905 0.22824 0.72778 0.94276 0.78515 0.17157 0.11757 0.08485 1.17434 0.81396 0.75181 0.55568 0.80340 0.92601 0.90738 0.20708 0.07528 0.17281 1.17435 0.81404 0.75156 0.53919 0.80183 0.92405 0.90725 0.22507 0.10148 0.20083 1.17449 0.81409 0.79651 0.19219 0.87111 0.78828 0.85727 0.08250 0.10618 0.03577 1.17438 0.81409 0.75518 0.52391 0.78692 0.92458 0.91022 0.20147 0.04816 0.12875 1.17439 0.81412 0.75568 0.51016 0.79323 0.92127 0.90724 0.22503 0.02428 0.10636 1.17438 0.81414 0.75521 0.52034 0.79295 0.93755 0.89230 0.19968 0.15327 0.01143 1.17438 0.81402 0.75979 0.50382 0.89272 0.79770 0.93592 0.09813 0.22443 0.12716 1.17446 0.81409 0.76453 0.46025 0.86924 0.75589 0.95912 -0.02179 0.14980 0.07921 1.17436 0.81416 0.72168 0.86625 0.80723 0.86519 0.96139 0.10610 0.19323 0.29151 0.49117 0.22143 0.50974 0.26092 0.50620 0.24797 0.49337 0.19517 0.51401 0.21387 0.52105 0.24219 0.51895 0.24489 0.51986 0.25108 0.51970 0.24728 0.51673 0.25186 0.46825 0.14119 0.50668 0.21397 0.50509 0.20140 0.50862 0.20851 -0.7856 -1.2200 4.5378 4.7642 -124.6394 -107.2171 -113.3261 -2.9559 -0.4146 10.1115 -9.5785 7.8437 1.7348 -2.9559 -0.4146 10.1115 -267.2685 -6.9668 16.2577 -45.9562 -21.1678 19.4802 -68.5318 -1.4601 43.2988 -1.7852 -7675.5324 -2414.9186 -616.5266 -125.6720 284.0891 56.0335 230.5855 304.7767 0.7658 -1478.0106 -1212.7030 -506.1824 -28.4566 54.6539 -8.2370 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 0 298.04799999999983 AuxInfo=1/0/N:15,13,14,17,10,11,16,18,7,8,6,12,9,1,5,4,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,18.1/rA:32BrOO1O1NCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s12;s16;s1s17;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s2;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.577863 0.000000 9.008582 2.324955 0.000000 5.468013 4.504087 4.743050 0.000000 6.155262 2.670457 3.658477 2.333730 0.000000 7.438401 2.435004 2.470572 2.841111 1.460553 0.000000 8.643929 3.357450 3.120465 3.964394 2.532395 1.564704 0.000000 8.691305 4.696619 4.548377 3.983548 3.073102 2.605703 1.524939 0.000000 8.002746 1.403613 1.246997 3.943223 2.490822 1.530489 2.495716 3.898234 0.000000 8.308946 5.440998 5.122278 3.365497 3.383059 3.070406 2.579502 1.418753 4.523293 0.000000 9.506375 5.590902 5.641726 5.227848 4.115528 3.835303 2.537285 1.418668 4.985077 2.439118 0.000000 5.111861 3.789468 4.608897 1.273006 1.391479 2.489736 3.614894 3.758893 3.563305 3.539667 4.849400 0.000000 8.801465 6.787518 6.527878 4.272573 4.567615 4.455477 3.871239 2.458581 5.926861 1.412813 2.814351 4.506311 0.000000 9.944330 6.911295 6.945362 5.857951 5.138432 5.017310 3.847180 2.464764 6.289408 2.825146 1.412915 5.599136 2.441386 0.000000 9.617533 7.434542 7.328976 5.460174 5.331970 5.273172 4.373981 2.850840 6.691596 2.454092 2.447843 5.458552 1.413836 1.413662 0.000000 3.905967 4.569972 5.859275 2.437173 2.425982 3.804266 4.805715 4.817255 4.724314 4.636977 5.654366 1.493338 5.348016 6.255815 6.124114 0.000000 2.926862 5.801538 6.958676 2.892909 3.686694 4.962213 5.991779 5.845090 5.898346 5.397749 6.683802 2.483953 5.892208 7.094203 6.737474 1.362134 0.000000 2.063378 6.885230 8.281259 4.380067 4.939566 6.305919 7.268136 7.068344 7.174084 6.678290 7.740214 3.882292 7.024475 8.045773 7.713445 2.514166 1.487777 0.000000 7.431018 3.244838 2.696091 2.317025 2.063951 1.105159 2.196291 2.883363 2.133828 2.855848 4.271743 2.502591 4.221333 5.287121 5.271521 3.980582 4.922921 6.365921 0.000000 8.907895 3.159548 3.408012 4.729644 2.845662 2.190675 1.107727 2.163276 2.701669 3.453938 2.628099 4.121523 4.611887 4.034178 4.850368 5.092335 6.378064 7.529245 3.100215 0.000000 9.528020 3.755359 2.800333 4.591803 3.441366 2.160214 1.108315 2.170095 2.648966 3.049109 3.087934 4.458088 4.307784 4.338233 4.835953 5.760186 6.900349 8.235037 2.480869 1.775748 0.000000 6.160187 2.460188 4.020909 3.239691 1.021422 2.139417 2.919137 3.530252 2.777241 4.096762 4.302923 2.096693 5.202120 5.370427 5.761169 2.564831 3.923025 4.957155 2.981550 2.835834 3.892206 0.000000 7.835426 5.197270 4.717035 2.574257 3.153098 2.776606 2.814258 2.189342 4.186069 1.095750 3.440277 3.073572 2.166695 3.920474 3.437683 4.335274 4.996476 6.383604 2.203168 3.832769 3.177548 4.050315 0.000000 9.986436 5.461767 5.655485 5.933026 4.442247 4.127880 2.725357 2.179085 5.019278 3.434983 1.097600 5.393904 3.911938 2.174792 3.439258 6.132213 7.271284 8.266799 4.770147 2.371898 3.216842 4.416491 4.351942 0.000000 8.747030 7.483120 7.141622 4.347609 5.155087 5.104498 4.749038 3.446096 6.581269 2.172222 3.909986 4.819737 1.095687 3.436579 2.179705 5.607222 5.914506 7.024803 4.675303 5.576459 5.130330 5.879186 2.481618 5.007575 0.000000 10.711124 7.682288 7.809973 6.893022 6.037728 5.960711 4.713217 3.453527 7.154724 3.921076 2.176964 6.550979 3.437506 1.095957 2.180781 7.087725 7.926075 8.764532 6.316364 4.711470 5.173805 6.144368 5.016397 2.499464 4.346893 0.000000 10.165596 8.506790 8.409838 6.283986 6.328682 6.340790 5.469513 3.946565 7.776167 3.447130 3.442543 6.335521 2.182423 2.182044 1.095727 6.879424 7.350676 8.215202 6.292083 5.924465 5.906453 6.744483 4.339628 4.345531 2.515483 2.516650 0.000000 4.141412 4.419320 6.060279 3.391564 2.610878 4.070937 4.928900 5.022889 4.847413 5.118038 5.665478 2.237153 5.834974 6.325543 6.407397 1.099313 2.142927 2.765363 4.512676 4.972882 5.954012 2.300873 4.997372 5.970812 6.241241 7.044057 7.174162 0.000000 8.201454 0.995329 2.407727 5.360565 3.655173 3.300401 4.129626 5.552071 1.972645 6.331283 6.412427 4.715254 7.699443 7.768904 8.339678 5.457300 6.644005 7.683470 4.012805 3.867811 4.341918 3.424823 6.060445 6.196385 8.396520 8.509465 9.421322 5.279383 0.000000 3.284443 6.192895 7.015590 2.547570 4.028480 5.094396 6.170828 5.968617 6.076232 5.292571 6.931017 2.661351 5.738625 7.282355 6.746116 2.113173 1.098048 2.228283 4.812497 6.725579 6.972636 4.499639 4.727845 7.632269 5.585180 8.186999 7.323070 3.100565 7.022135 0.000000 2.542910 7.846886 9.117257 4.900474 5.720299 7.039377 7.906845 7.521946 8.030143 6.983403 8.131388 4.583448 7.122820 8.256458 7.778705 3.334282 2.172223 1.099997 7.011930 8.229929 8.866703 5.817162 6.718486 8.741786 6.990790 8.943387 8.145199 3.673675 8.678433 2.552555 0.000000 2.570067 6.794344 8.421942 4.936964 4.995781 6.436099 7.293185 7.126165 7.248221 6.931147 7.649869 4.184687 7.292644 7.983750 7.818513 2.698448 2.180535 1.099520 6.678043 7.394228 8.320466 4.793127 6.776224 8.056305 7.431159 8.607530 8.332993 2.492383 7.579142 3.146211 1.815940 0.000000 0.4125793 0.1242803 0.1017344 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= 203 203 203 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9180 NPrTT= 46461 LenC2= 8246 LenP2D= 26577. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 1.03D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -796.207582474953 -796.101342196497 0.106240278456 -796.410570558290 -0.309228361793 -796.458094920812 -0.047524362521 -796.574472126062 -0.116377205251 -796.578756496005 -0.004284369942 -796.579146037648 -0.000389541643 -796.579319321554 -0.000173283906 -796.579326914024 -0.000007592470 -796.579327632956 -0.000000718933 -796.579327823926 -0.000000190970 -796.579327836784 -0.000000012858 -796.579327837421 -0.000000000638 -796.579327837642 -0.000000000221 -796.579327837641 0.000000000001 -796.579327838 15 7.846793576388e+02 -4.299427450215e+03 1.495526115525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585045. IVT= 152165 IEndB= 152165 NGot= 939524096 MDV= 698569447 LenX= 698569447 LenY= 698525325 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.09083077e-01 -4.79996136e-01 1.78530510e+00 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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020201019 0.013070444 -0.002756365 0.010199742 -0.003096449 0.029948436 -0.018608312 0.044204565 -0.052746881 -0.009685082 -0.011332393 -0.067869985 -0.005501289 -0.006873396 -0.006178155 0.002311143 0.007416201 -0.014039995 -0.009046310 0.007208322 0.006011426 0.001385410 0.005928426 0.004723234 0.009717969 -0.037592132 0.024473590 0.003320011 0.003951692 -0.008575360 -0.000662610 0.000680705 0.002138646 0.003480554 0.016864756 0.059086631 0.002331237 -0.004937568 -0.009071525 -0.005401056 -0.005521195 0.008238805 -0.001680048 -0.009841649 -0.001010481 -0.016837437 0.007282183 0.004719721 0.015329645 -0.009937092 -0.010371715 -0.010780001 -0.023145486 0.007174326 0.005902600 0.003830417 0.020241969 0.000836561 -0.000922578 -0.003310011 0.003899465 0.001685481 -0.000527264 0.003922538 0.000516439 0.003671473 0.000253127 -0.000772030 -0.000437002 -0.001075095 0.003865817 0.004928223 0.001236701 -0.002051200 -0.003374994 -0.002208524 -0.002637929 0.003739706 -0.000863254 -0.005502364 -0.000316732 0.003494702 -0.000218652 0.005870213 -0.001675615 -0.001923646 -0.003797828 -0.004121524 0.001611380 0.002283870 0.001183690 0.004802519 -0.000248347 -0.000859956 0.003386414 -0.002617629 0.067869985 0.014693038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.596028616529 -796.596044866116 -0.000016249587 -796.596044886077 -0.000000019961 -796.596044927004 -0.000000040927 -796.596044961957 -0.000000034953 -796.596044965113 -0.000000003156 -796.596044965315 -0.000000000203 -796.596044965309 0.000000000007 -796.596044965344 -0.000000000036 -796.596044965 9 7.838913533311e+02 -4.265857033584e+03 1.479126439713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585045. IVT= 152165 IEndB= 152165 NGot= 939524096 MDV= 698569447 LenX= 698569447 LenY= 698525325 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= 21945 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 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 -18.832798 -18.786745 -18.742677 -14.043485 -10.056806 -10.015256 -9.974538 -9.968206 -9.939817 -9.935696 -9.925401 -9.922048 -9.909486 -9.908625 -9.907669 -9.906875 -9.903341 -1.037485 -0.958303 -0.956365 -0.864717 -0.781998 -0.771497 -0.740200 -0.719722 -0.686922 -0.675609 -0.645200 -0.620935 -0.581623 -0.566108 -0.546058 -0.535501 -0.520910 -0.497107 -0.470697 -0.462300 -0.434794 -0.431224 -0.428180 -0.422036 -0.406815 -0.398203 -0.392345 -0.387679 -0.373585 -0.372516 -0.370690 -0.362057 -0.358244 -0.350844 -0.341511 -0.337447 -0.318690 -0.304881 -0.299976 -0.294181 -0.265696 -0.256071 -0.245473 -0.242637 -0.228025 -0.227670 -0.221342 -0.218342 -0.108472 -0.071939 -0.043285 -0.040325 -0.038571 0.014215 0.022869 0.037431 0.043750 0.052792 0.060442 0.084256 0.093605 0.098471 0.101111 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5.953350 22.295657 22.331702 22.428001 22.482053 22.533712 22.553794 22.568435 22.591955 22.630309 22.670027 22.682456 22.694918 22.777754 31.508249 41.434246 41.517321 41.571092 29.116293 29.116817 29.117517 22.044684 15.956290 15.958028 15.957340 15.958071 15.955796 15.954549 15.956226 15.955873 15.955841 15.954998 15.956089 15.955789 15.954228 2.508644 2.796846 2.480544 2.105481 1.490358 1.201242 1.449681 1.213146 1.601606 1.605846 1.426915 1.657430 1.713185 1.558519 1.482489 1.460741 1.462973 1.352656 1.393926 1.086490 1.513916 1.909688 1.660773 1.201019 1.342400 1.340417 1.445693 1.431577 1.473593 1.271910 1.725388 1.432046 1.391902 1.738229 1.472003 1.557152 1.006524 1.536783 1.585433 2.110361 1.964772 1.407273 0.728836 0.966860 1.603591 1.540991 1.411505 2.301897 1.490761 2.301311 1.534122 1.371268 1.462437 1.536092 1.732483 0.422938 0.559328 0.727930 0.841987 1.422801 1.379545 1.519636 1.235919 1.790868 1.423789 1.472535 1.356754 1.201676 1.190000 1.202255 1.369745 1.361241 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57.399827 57.396015 57.384239 57.394670 57.393465 57.381493 80.073144 105.853300 105.842114 105.843064 7.838913533311D+02 PT3518.500S 2018-03-14T06:31:24.000+01:00 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 32 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.025682 -0.439380 -0.176604 -0.253802 -0.420021 -0.161355 -0.582486 0.534970 0.144636 -0.387749 -0.439657 0.281599 -0.267655 -0.231752 -0.251261 -0.328074 -0.004813 -0.801104 0.287400 0.229334 0.245824 0.311460 0.272119 0.236760 0.236155 0.229052 0.233022 0.231407 0.390564 0.279356 0.293504 0.282868 0.00000 -10.01526 -9.97454 -9.96821 -9.93982 -9.93570 -9.92540 -9.92205 -9.90949 -9.90863 -9.90767 -9.90688 -9.90334 -1.03748 -0.95830 -0.95637 -0.86472 -0.78200 -0.77150 -0.74020 -0.71972 -0.68692 -0.67561 -0.64520 -0.62094 -0.58162 -0.56611 -0.54606 -0.53550 -0.52091 -0.49711 -0.47070 -0.46230 -0.43479 -0.43122 -0.42818 -0.42204 -0.40681 -0.39820 -0.39234 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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 -18.83280 -18.78674 -18.74268 -14.04348 -10.05681 -10.01526 -9.97454 -9.96821 -9.93982 -9.93570 -9.92540 -9.92205 -9.90949 -9.90863 -9.90767 -9.90688 -9.90334 -1.03748 -0.95830 -0.95637 -0.86472 -0.78200 -0.77150 -0.74020 -0.71972 -0.68692 -0.67561 -0.64520 -0.62094 -0.58162 -0.56611 -0.54606 -0.53550 -0.52091 -0.49711 -0.47070 -0.46230 -0.43479 -0.43122 -0.42818 -0.42204 -0.40681 -0.39820 -0.39234 -0.38768 -0.37358 -0.37252 -0.37069 -0.36206 -0.35824 -0.35084 -0.34151 -0.33745 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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 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21598 0.76686 1.07774 1.23859 1.32382 0.33191 0.45578 0.53684 0.02465 0.02469 0.02535 1.13236 0.85939 0.95387 0.88355 1.20429 1.07918 1.16235 0.43858 0.30504 0.41012 1.13255 0.85912 0.97941 0.85332 1.06814 1.19296 1.11072 0.33278 0.32199 0.36248 1.13251 0.85919 0.97092 0.86574 1.23638 1.11239 1.02943 0.44004 0.41400 0.23166 1.15915 0.83109 0.82175 0.73830 1.00302 1.11508 0.99453 0.19911 0.38225 0.15764 1.17429 0.81408 0.73057 0.60188 0.81576 0.83565 0.97015 0.00601 0.02115 0.18170 1.17427 0.81410 0.72269 0.69666 0.86777 0.88445 0.92040 0.14828 0.11523 0.22127 1.17441 0.81401 0.75636 0.39177 0.79658 0.88333 0.89848 0.11390 -0.12906 -0.22182 1.17470 0.81378 0.81109 0.25190 0.75193 0.92041 0.74345 0.12499 0.12383 0.12676 1.17437 0.81400 0.75172 0.56881 0.79714 0.91787 0.90254 0.21327 0.07426 0.16691 1.17439 0.81406 0.75148 0.55458 0.79391 0.91506 0.90355 0.22858 0.09889 0.19678 1.17454 0.81414 0.79520 0.19989 0.86468 0.77596 0.84917 0.08011 0.12737 0.02254 1.17442 0.81412 0.75529 0.53290 0.78156 0.91421 0.90764 0.20400 0.04159 0.12754 1.17442 0.81415 0.75548 0.52138 0.78742 0.91173 0.90412 0.22843 0.03101 0.09858 1.17442 0.81417 0.75518 0.53432 0.78504 0.93072 0.88704 0.20398 0.14889 0.01184 1.17443 0.81403 0.76036 0.52288 0.87971 0.79887 0.92275 0.10187 0.21304 0.13704 1.17448 0.81411 0.76576 0.46860 0.84894 0.76624 0.95772 -0.01872 0.13000 0.08536 1.17444 0.81415 0.72788 0.85606 0.77882 0.87906 0.93924 0.11454 0.22456 0.25461 0.50180 0.20471 0.51294 0.27301 0.50708 0.23257 0.49183 0.19587 0.51343 0.22500 0.51684 0.25488 0.51593 0.25215 0.51622 0.25778 0.51586 0.25468 0.51332 0.27002 0.46995 0.13862 0.50608 0.21628 0.50734 0.19668 0.51044 0.21074 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 32 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.022191 -0.428736 -0.213470 -0.292262 -0.401929 -0.151234 -0.565134 0.522033 0.157151 -0.380883 -0.431275 0.296401 -0.253274 -0.226703 -0.245597 -0.324976 0.007499 -0.763356 0.293487 0.214055 0.260346 0.312299 0.261567 0.228283 0.231915 0.226001 0.229460 0.216664 0.391423 0.277639 0.295975 0.278823 0.00000 -3.56438041e-01 -3.79327063e-01 1.92704897e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9060 -0.9642 4.8981 5.0736 -131.9329 -105.4127 -112.8820 1.2676 2.2928 8.8490 -15.1904 11.3298 3.8605 1.2676 2.2928 8.8490 -292.9445 6.8848 27.9184 -34.9921 -26.5509 39.7514 -73.9530 3.7757 35.0612 -3.2848 -8208.1068 -2421.1767 -620.0180 -27.5841 407.3234 176.5240 156.2665 372.2921 -27.7468 -1601.8188 -1270.2893 -510.5230 -49.9173 77.5916 7.1015 0 -796.596045 6.296E-9 1.116E-5 -11.2936717,8.4234628,2.8702089,0.9424109,1.7046216,6.5790389 C01 [X(C13H14Br1N1O3)] -0.356438 -0.3793271 1.927049 @ -0.000000924 -0.000000467 -0.000000970 -0.000004591 0.000006724 0.000004679 0.000008655 -0.000038908 0.000012828 -0.000004353 0.000012429 0.000019017 0.000031764 -0.000005963 -0.000007677 0.000005914 -0.000015615 -0.000011676 0.000006137 0.000030008 -0.000014771 -0.000007428 -0.000012715 0.000025979 -0.000008969 0.000050255 -0.000020808 -0.000005502 0.000001482 -0.000009167 0.000010529 0.000006392 -0.000003961 -0.000020332 -0.000008075 -0.000024059 0.000005794 0.000005883 -0.000010283 -0.000004120 -0.000009257 -0.000002822 -0.000001707 -0.000004852 0.000009146 0.000000766 -0.000000424 0.000014346 0.000003429 -0.000004387 0.000000194 -0.000002811 0.000003688 -0.000005925 0.000001126 -0.000004044 0.000008977 -0.000011295 -0.000003331 0.000005479 0.000000704 -0.000004042 -0.000001879 -0.000013709 -0.000010808 -0.000001144 -0.000000483 0.000005970 -0.000001931 -0.000001894 0.000000935 0.000003702 -0.000000073 -0.000001991 -0.000002104 -0.000001275 -0.000000669 0.000002495 0.000000384 -0.000003133 -0.000001358 0.000003465 0.000007273 -0.000000768 0.000001096 -0.000002411 0.000005099 0.000005215 0.000006387 -0.000000282 0.000001871 -0.000004776 0.000006641 0.000002618 -0.000001558 0.000003001 298.04799999999983 AuxInfo=1/0/N:15,13,14,17,10,11,16,18,7,8,6,12,9,1,5,4,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,18.1/rA:32BrOO1O1NCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s12;s16;s1s17;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s2;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000272763 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.04799999999983 0 1 AuxInfo=1/0/N:15,13,14,17,10,11,16,18,7,8,6,12,9,1,5,4,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,18.1/rA:32BrOO1O1NCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s12;s16;s1s17;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s2;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27028.inp" -scrdir="/scratch/" chk=000272763-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 000272763 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000090 0.000028 0.095569 0.018418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.626549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.2432239793 209 483 209 65 65 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 32 32 32 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 0 298.04799999999983 AuxInfo=1/0/N:15,13,14,17,10,11,16,18,7,8,6,12,9,1,5,4,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,18.1/rA:32BrOO1O1NCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s12;s16;s1s17;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s2;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.577863 0.000000 9.008582 2.324954 0.000000 5.468013 4.504087 4.743050 0.000000 6.155262 2.670457 3.658476 2.333730 0.000000 7.438401 2.435003 2.470572 2.841111 1.460553 0.000000 8.643929 3.357450 3.120465 3.964394 2.532395 1.564704 0.000000 8.691305 4.696619 4.548376 3.983548 3.073102 2.605703 1.524939 0.000000 8.002746 1.403613 1.246996 3.943223 2.490822 1.530489 2.495716 3.898234 0.000000 8.308946 5.440998 5.122278 3.365497 3.383060 3.070406 2.579502 1.418754 4.523294 0.000000 9.506376 5.590902 5.641726 5.227849 4.115528 3.835303 2.537285 1.418669 4.985077 2.439119 0.000000 5.111861 3.789467 4.608897 1.273007 1.391479 2.489736 3.614894 3.758892 3.563305 3.539667 4.849400 0.000000 8.801465 6.787517 6.527878 4.272573 4.567615 4.455477 3.871238 2.458581 5.926861 1.412812 2.814351 4.506311 0.000000 9.944331 6.911295 6.945362 5.857951 5.138433 5.017310 3.847180 2.464765 6.289408 2.825146 1.412915 5.599136 2.441386 0.000000 9.617533 7.434542 7.328975 5.460174 5.331970 5.273171 4.373981 2.850840 6.691596 2.454092 2.447843 5.458552 1.413836 1.413662 0.000000 3.905967 4.569972 5.859275 2.437173 2.425983 3.804267 4.805715 4.817254 4.724314 4.636977 5.654366 1.493338 5.348015 6.255814 6.124113 0.000000 2.926863 5.801537 6.958675 2.892908 3.686693 4.962213 5.991778 5.845089 5.898346 5.397748 6.683801 2.483953 5.892208 7.094202 6.737474 1.362134 0.000000 2.063379 6.885230 8.281259 4.380067 4.939566 6.305919 7.268135 7.068344 7.174084 6.678290 7.740214 3.882292 7.024475 8.045773 7.713445 2.514165 1.487777 0.000000 7.431019 3.244837 2.696091 2.317025 2.063951 1.105159 2.196291 2.883362 2.133828 2.855848 4.271743 2.502591 4.221333 5.287121 5.271521 3.980583 4.922921 6.365921 0.000000 8.907895 3.159547 3.408011 4.729644 2.845663 2.190674 1.107726 2.163276 2.701669 3.453938 2.628099 4.121523 4.611887 4.034179 4.850367 5.092335 6.378064 7.529245 3.100214 0.000000 9.528020 3.755360 2.800333 4.591803 3.441367 2.160214 1.108315 2.170094 2.648967 3.049110 3.087934 4.458089 4.307784 4.338233 4.835953 5.760186 6.900349 8.235037 2.480868 1.775747 0.000000 6.160188 2.460187 4.020908 3.239691 1.021422 2.139416 2.919136 3.530251 2.777241 4.096762 4.302923 2.096693 5.202120 5.370427 5.761168 2.564831 3.923025 4.957156 2.981550 2.835833 3.892206 0.000000 7.835426 5.197270 4.717035 2.574258 3.153099 2.776607 2.814258 2.189342 4.186070 1.095750 3.440278 3.073573 2.166694 3.920474 3.437683 4.335275 4.996476 6.383604 2.203169 3.832770 3.177549 4.050315 0.000000 9.986436 5.461767 5.655485 5.933026 4.442248 4.127879 2.725356 2.179086 5.019278 3.434983 1.097599 5.393904 3.911938 2.174792 3.439257 6.132213 7.271284 8.266799 4.770147 2.371899 3.216842 4.416490 4.351943 0.000000 8.747030 7.483119 7.141622 4.347608 5.155087 5.104498 4.749038 3.446096 6.581269 2.172221 3.909986 4.819737 1.095688 3.436579 2.179705 5.607222 5.914506 7.024802 4.675303 5.576459 5.130330 5.879185 2.481618 5.007575 0.000000 10.711124 7.682289 7.809973 6.893023 6.037729 5.960712 4.713218 3.453528 7.154725 3.921077 2.176965 6.550979 3.437506 1.095957 2.180781 7.087726 7.926075 8.764532 6.316364 4.711470 5.173805 6.144369 5.016398 2.499465 4.346893 0.000000 10.165596 8.506790 8.409838 6.283986 6.328682 6.340790 5.469513 3.946565 7.776167 3.447129 3.442543 6.335521 2.182423 2.182043 1.095727 6.879423 7.350675 8.215201 6.292082 5.924465 5.906453 6.744483 4.339628 4.345531 2.515483 2.516649 0.000000 4.141412 4.419320 6.060278 3.391564 2.610878 4.070937 4.928899 5.022889 4.847413 5.118038 5.665478 2.237152 5.834973 6.325543 6.407396 1.099312 2.142927 2.765363 4.512676 4.972882 5.954012 2.300874 4.997372 5.970812 6.241240 7.044058 7.174162 0.000000 8.201454 0.995329 2.407727 5.360565 3.655173 3.300401 4.129626 5.552071 1.972645 6.331284 6.412427 4.715254 7.699443 7.768905 8.339678 5.457300 6.644005 7.683470 4.012804 3.867811 4.341918 3.424823 6.060446 6.196385 8.396520 8.509466 9.421322 5.279383 0.000000 3.284443 6.192896 7.015590 2.547570 4.028480 5.094396 6.170829 5.968617 6.076232 5.292571 6.931018 2.661352 5.738624 7.282355 6.746116 2.113174 1.098048 2.228283 4.812497 6.725579 6.972637 4.499640 4.727845 7.632269 5.585179 8.187000 7.323070 3.100565 7.022135 0.000000 2.542911 7.846885 9.117257 4.900474 5.720299 7.039377 7.906845 7.521946 8.030143 6.983403 8.131387 4.583447 7.122819 8.256458 7.778705 3.334281 2.172223 1.099997 7.011931 8.229928 8.866703 5.817163 6.718486 8.741786 6.990789 8.943387 8.145198 3.673674 8.678433 2.552554 0.000000 2.570068 6.794345 8.421943 4.936964 4.995782 6.436100 7.293185 7.126165 7.248222 6.931147 7.649870 4.184688 7.292644 7.983750 7.818513 2.698448 2.180535 1.099519 6.678044 7.394228 8.320467 4.793129 6.776225 8.056305 7.431159 8.607531 8.332993 2.492383 7.579143 3.146212 1.815940 0.000000 C13H14BrNO3 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 0 298.04799999999983 AuxInfo=1/0/N:15,13,14,17,10,11,16,18,7,8,6,12,9,1,5,4,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,18.1/rA:32BrOO1O1NCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s12;s16;s1s17;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s2;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4125793 0.1242803 0.1017344 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= 9180 NPrTT= 46461 LenC2= 8246 LenP2D= 26577. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 1.03D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 202 202 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -796.230299687188 -795.686546777342 0.543752909847 -796.202526848110 -0.515980070768 -796.410724727417 -0.208197879307 -796.572022971162 -0.161298243744 -796.588343293269 -0.016320322107 -796.594994222430 -0.006650929161 -796.595966601971 -0.000972379541 -796.596053514490 -0.000086912519 -796.596060801828 -0.000007287338 -796.596061579862 -0.000000778034 -796.596061666189 -0.000000086328 -796.596061678234 -0.000000012045 -796.596061680332 -0.000000002098 -796.596061680841 -0.000000000509 -796.596061680889 -0.000000000048 -796.596061680903 -0.000000000013 -796.596061681 17 7.838913396825e+02 -4.265857083727e+03 1.479126458384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585389. IVT= 152509 IEndB= 152509 NGot= 939524096 MDV= 698569103 LenX= 698569103 LenY= 698524981 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523563 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245442579. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 9.45D-15 1.01D-09 XBig12= 3.95D+02 1.01D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.45D-15 1.01D-09 XBig12= 1.07D+02 2.89D+00. 96 vectors produced by pass 2 Test12= 9.45D-15 1.01D-09 XBig12= 3.09D-01 7.04D-02. 96 vectors produced by pass 3 Test12= 9.45D-15 1.01D-09 XBig12= 1.55D-04 1.13D-03. 74 vectors produced by pass 4 Test12= 9.45D-15 1.01D-09 XBig12= 2.51D-08 1.49D-05. 9 vectors produced by pass 5 Test12= 9.45D-15 1.01D-09 XBig12= 2.76D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.01D-09 XBig12= 7.69D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.19D-15 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.561 1.393 181.250 -18.247 -4.446 133.521 347.111 17.017 312.911 -54.021 -18.065 293.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2227S 2018-03-14T06:40:45.000+01:00 -18.83280 -18.78675 -18.74269 -14.04349 -10.05681 -10.01526 -9.97453 -9.96821 -9.93981 -9.93569 -9.92540 -9.92204 -9.90948 -9.90861 -9.90766 -9.90687 -9.90334 -1.03749 -0.95831 -0.95637 -0.86472 -0.78199 -0.77150 -0.74020 -0.71973 -0.68692 -0.67561 -0.64520 -0.62093 -0.58162 -0.56611 -0.54605 -0.53550 -0.52091 -0.49711 -0.47070 -0.46229 -0.43479 -0.43122 -0.42818 -0.42204 -0.40681 -0.39821 -0.39234 -0.38768 -0.37359 -0.37251 -0.37069 -0.36206 -0.35825 -0.35085 -0.34151 -0.33745 -0.31868 -0.30488 -0.29997 -0.29418 -0.26570 -0.25608 -0.24549 -0.24265 -0.22803 -0.22767 -0.22134 -0.21835 -0.10848 -0.07194 -0.04329 -0.04032 -0.03857 0.01421 0.02287 0.03738 0.04378 0.05279 0.06046 0.08427 0.09362 0.09848 0.10111 0.10824 0.11299 0.11371 0.12963 0.13120 0.13689 0.13961 0.15243 0.15742 0.16096 0.17071 0.17467 0.18771 0.19620 0.20764 0.22006 0.22902 0.23202 0.23562 0.24260 0.25583 0.26303 0.27313 0.27642 0.28431 0.29006 0.29074 0.29958 0.31002 0.31349 0.32743 0.33296 0.33676 0.34514 0.35371 0.35978 0.36486 0.36803 0.37635 0.38691 0.38854 0.39944 0.40223 0.40502 0.40836 0.41989 0.42126 0.43120 0.44130 0.44675 0.45654 0.46009 0.46223 0.47514 0.49025 0.49465 0.49902 0.51043 0.53575 0.54487 0.55299 0.57190 0.57675 0.59751 0.60622 0.61622 0.62489 0.65255 0.65822 0.68194 0.70635 0.71985 0.73059 0.74491 0.76323 0.78778 0.79124 0.79632 0.82670 0.83454 0.84118 0.87263 0.89436 0.90306 0.90926 0.91288 0.93196 0.94789 0.95506 0.99113 1.00124 1.01863 1.05248 1.05563 1.07691 1.10268 1.11966 1.13467 1.16147 1.18526 1.23045 1.27991 1.29452 1.32275 1.33716 1.39845 1.48371 1.53303 1.60633 1.68235 1.73085 5.95331 22.29566 22.33170 22.42800 22.48205 22.53372 22.55380 22.56843 22.59196 22.63032 22.67003 22.68246 22.69492 22.77776 31.50824 41.43424 41.51732 41.57108 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 32 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.022200 -0.428743 -0.213453 -0.292227 -0.401857 -0.151412 -0.564957 0.521924 0.157149 -0.380763 -0.431262 0.296269 -0.253284 -0.226712 -0.245602 -0.325020 0.007587 -0.763371 0.293540 0.214032 0.260338 0.312309 0.261548 0.228238 0.231914 0.226004 0.229461 0.216720 0.391430 0.277601 0.295973 0.278828 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 Br O O O N C C C C C C C C C C C C C -0.022200 -0.037313 -0.213453 -0.292227 -0.089548 0.142128 -0.090588 0.521924 0.157149 -0.119215 -0.203024 0.296269 -0.021370 -0.000708 -0.016141 -0.108301 0.285188 -0.188571 0.00000 5.57707497e-01 -3.10883614e-01 -1.89118027e+00 2.19561063e+02 1.39268784e+00 1.81249799e+02 -1.82472958e+01 -4.44626836e+00 1.33521438e+02 -7.1658 0.0003 0.0004 0.0005 1.8947 3.8745 14.6260 25.6738 30.5221 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 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|A|A|A 14.2235 25.6481 30.5192 35.6855 46.5261 67.4686 77.0655 98.3007 107.4665 153.1399 173.0484 206.9282 226.0220 245.4283 291.0603 315.4073 376.6429 377.3761 404.7006 422.5826 468.0159 528.6236 536.5981 547.9292 556.4846 597.2176 615.2629 621.0859 691.1405 695.3227 703.3783 721.4507 740.6732 800.7916 845.5877 854.1541 871.7144 878.7431 890.9126 926.7743 967.6078 977.2677 988.9738 990.6584 997.0790 1021.7600 1032.4662 1064.0326 1079.0505 1092.7015 1113.3721 1143.2108 1173.1381 1191.8079 1197.2844 1206.4436 1213.5471 1231.0014 1273.0010 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