Gaussian 09 GINC-KIMIK2032 CBGUSER 000297719 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.94919999999985 0 1 AuxInfo=1/0/N:12,13,11,9,10,17,15,7,8,16,6,14,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:31BrBrO1NNC3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s3s4s5;s5;s1s15;s2s16;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29661.inp" -scrdir="/scratch/" chk=000297719.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 000297719 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 79 16 14 14 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 78.9183361 15.9949146 14.0030740 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 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 3 0 2 2 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 17 16 17 14 6 14 20 14 15 28 7 8 9 12 10 13 11 18 11 19 21 22 23 24 25 26 27 16 29 30 17 31 1.9104 1.8893 1.2135 1.4513 1.414 1.0216 1.4451 1.4765 1.0232 1.4131 1.4139 1.4032 1.4919 1.4023 1.4939 1.395 1.0884 1.396 1.0882 1.0896 1.0968 1.1077 1.0973 1.1034 1.0974 1.098 1.5142 1.124 1.1149 1.3274 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 14 15 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 7 7 7 22 22 23 8 8 8 25 25 26 3 3 4 5 5 5 16 16 29 1 1 15 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 20 20 15 28 28 7 8 8 9 12 12 10 13 13 11 18 18 11 19 19 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 5 5 16 29 30 29 30 30 15 17 17 16 31 31 120.8676 113.3348 120.1975 115.5658 118.2524 113.2339 121.6394 117.5582 120.7958 118.8528 121.4931 119.6481 118.8588 121.5322 119.6062 120.5555 119.6615 119.7821 120.5498 119.7331 119.7138 120.3791 119.8298 119.7906 112.6108 109.9993 112.7686 107.26 107.118 106.7597 110.0503 112.1789 112.6225 108.0188 106.7695 106.9355 124.9896 121.0587 113.918 111.1614 109.144 108.6149 109.5701 111.2628 106.975 110.4983 124.8404 124.6556 124.6579 112.0616 123.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 20 6 6 20 20 15 15 28 28 14 14 14 28 28 28 4 4 8 8 4 4 7 7 6 6 12 12 6 6 6 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 18 18 8 8 19 19 5 5 29 29 30 30 1 1 15 15 4 4 4 4 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 6 6 6 6 14 14 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 7 8 7 8 3 5 3 5 3 4 3 4 16 29 30 16 29 30 9 12 9 12 10 13 10 13 11 18 11 18 22 23 24 22 23 24 11 19 11 19 25 26 27 25 26 27 10 21 10 21 9 21 9 21 1 17 1 17 1 17 2 31 2 31 -56.5901 124.3319 97.0513 -82.0266 -17.5399 164.5591 -169.3965 12.7025 -47.316 130.6766 173.7884 -8.219 -80.82 40.1497 156.4472 60.1134 -178.9169 -62.6193 -178.342 2.5519 0.7064 -178.3997 177.9774 -2.6329 -1.1088 178.2809 0.0008 -179.6532 179.1238 -0.5302 -48.8083 70.7705 -170.1807 132.0925 -108.3287 10.7201 0.8124 -179.8464 -178.5893 0.7519 -68.3685 51.9217 172.6303 111.0168 -128.693 -7.9844 -0.2932 179.97 179.3604 -0.3764 -0.1221 179.6148 -179.4634 0.2735 18.9277 -161.9021 -101.7913 77.3788 140.1209 -40.7089 -0.265 179.5687 -179.3179 0.5158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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= 8256 NPrTT= 40839 LenC2= 7629 LenP2D= 25014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 5.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00354 0.00580 0.00740 0.00877 0.01052 0.01148 0.01476 0.01510 0.01638 0.01787 0.01941 0.01949 0.02035 0.02094 0.02103 0.02128 0.02150 0.02824 0.03210 0.03377 0.05009 0.05810 0.06602 0.07113 0.07255 0.07276 0.07370 0.10033 0.13374 0.15134 0.15796 0.15894 0.15931 0.15996 0.16000 0.16000 0.16003 0.16005 0.16020 0.16055 0.16137 0.18110 0.19364 0.21369 0.22074 0.22299 0.22665 0.23398 0.23694 0.24844 0.24898 0.25031 0.25208 0.25491 0.26447 0.29790 0.31426 0.32074 0.32368 0.32682 0.33120 0.33294 0.33506 0.33907 0.33942 0.33977 0.34045 0.34574 0.34875 0.34951 0.35017 0.35456 0.37517 0.38340 0.41183 0.42426 0.43441 0.43866 0.44124 0.45150 0.45735 0.46273 0.48663 0.54819 0.61983 0.89259 RFO step: Lambda=-2.66576168D-07. 1 2 3 0.00118342 0.00000206 0.00000000 0.00000097 0.00000072 0.00000072 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 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 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 3.69092 3.65541 2.39129 2.71567 2.65145 1.93280 2.65582 2.76049 1.92873 2.69379 2.69820 2.67899 2.86164 2.67175 2.87130 2.66492 2.07177 2.66784 2.07166 2.07018 2.09025 2.08879 2.08488 2.09082 2.09754 2.08368 2.87656 2.09094 2.09565 2.55989 2.06864 2.18246 2.02372 2.04184 2.10304 2.10940 2.07070 2.11061 2.05293 2.11877 2.05789 2.13021 2.09496 2.07249 2.10779 2.10285 2.12039 2.07054 2.09213 2.10713 2.07966 2.09626 2.08936 2.09686 2.09695 1.94311 1.93118 1.93442 1.86203 1.89198 1.89894 1.94513 1.96245 1.93202 1.87314 1.88384 1.86323 2.17315 2.13435 1.97568 1.97827 1.84818 1.94225 1.93046 1.88633 1.87604 2.00311 2.14146 2.13853 2.21356 1.95675 2.11284 -1.00220 2.18364 2.43086 -0.66648 -0.05984 3.08024 2.78756 -0.35555 -0.13256 3.01052 2.99828 -0.14183 -2.14653 -0.02715 2.00622 1.00558 3.12497 -1.12485 -3.11970 0.00515 -0.02404 3.10081 3.10340 -0.04864 0.00627 3.13742 0.02181 -3.13658 -3.10339 0.02141 -0.72613 1.34143 -2.83355 2.39837 -1.81725 0.29095 0.01456 3.13850 -3.11661 0.00732 -0.89916 1.20493 -2.99600 2.23180 -1.94730 0.13496 -0.00180 3.13410 -3.12639 0.00950 -0.01690 3.13039 -3.14067 0.00663 1.04077 -2.11469 -1.03177 2.09596 -3.08111 0.04661 0.01974 -3.13123 -3.10688 0.02532 0.00001 0.00005 -0.00005 0.00008 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00003 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00010 -0.00002 -0.00001 0.00007 0.00000 -0.00005 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00006 0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00002 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 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00014 -0.00006 -0.00004 0.00000 -0.00005 0.00000 0.00019 -0.00007 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00019 0.00018 -0.00002 0.00016 0.00018 0.00007 0.00003 -0.00015 0.00005 -0.00005 -0.00008 0.00000 0.00004 0.00004 0.00004 0.00006 0.00002 0.00007 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00008 0.00009 -0.00001 -0.00001 -0.00003 0.00001 -0.00029 -0.00020 -0.00022 0.00020 -0.00024 0.00001 -0.00014 0.00004 0.00011 0.00000 -0.00015 0.00016 -0.00006 0.00003 0.00003 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00005 0.00001 -0.00006 0.00007 -0.00001 0.00010 0.00012 -0.00004 -0.00002 -0.00011 -0.00008 0.00005 0.00012 -0.00017 0.00021 0.00017 0.00003 -0.00034 -0.00003 -0.00006 -0.00020 0.00013 0.00007 0.00001 0.00002 -0.00003 -0.00159 -0.00183 0.00133 0.00109 0.00271 0.00276 -0.00024 -0.00019 0.00147 0.00142 -0.00097 -0.00102 -0.00005 -0.00022 -0.00018 0.00234 0.00216 0.00221 -0.00012 -0.00001 0.00013 0.00024 0.00017 0.00010 -0.00007 -0.00014 -0.00011 -0.00001 -0.00022 -0.00011 0.00012 0.00004 0.00007 0.00023 0.00015 0.00018 -0.00001 0.00007 0.00006 0.00014 -0.00126 -0.00112 -0.00117 -0.00133 -0.00120 -0.00124 0.00003 0.00003 -0.00007 -0.00007 0.00003 0.00003 -0.00005 -0.00005 -0.00065 -0.00092 -0.00078 -0.00105 -0.00049 -0.00076 0.00023 0.00035 0.00052 0.00064 -0.00012 0.00003 -0.00007 0.00008 0.00008 0.00000 0.00000 -0.00017 -0.00001 -0.00002 0.00007 0.00004 0.00003 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00008 -0.00003 0.00003 0.00006 0.00001 -0.00014 0.00010 -0.00008 -0.00005 -0.00014 0.00017 -0.00015 0.00010 0.00004 -0.00004 0.00000 0.00005 -0.00003 0.00008 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00003 0.00004 0.00009 -0.00013 0.00009 -0.00026 0.00001 0.00022 0.00001 -0.00007 0.00036 -0.00014 -0.00022 -0.00003 -0.00002 0.00005 -0.00046 -0.00044 0.00006 0.00007 -0.00045 -0.00040 -0.00094 -0.00089 0.00057 0.00052 -0.00122 -0.00127 -0.00127 -0.00113 -0.00136 0.00048 0.00062 0.00039 -0.00009 -0.00004 -0.00011 -0.00005 0.00006 -0.00008 0.00009 -0.00006 0.00008 0.00001 0.00002 -0.00004 0.00030 0.00033 0.00030 0.00035 0.00039 0.00035 -0.00003 -0.00009 0.00012 0.00005 -0.00069 -0.00072 -0.00072 -0.00084 -0.00087 -0.00086 -0.00002 0.00001 0.00004 0.00008 0.00000 -0.00004 0.00006 0.00002 0.00012 -0.00008 0.00024 0.00005 0.00020 0.00000 -0.00028 -0.00059 -0.00007 -0.00038 0.00007 0.00021 -0.00009 0.00024 0.00026 0.00007 0.00003 -0.00033 0.00004 -0.00007 -0.00001 0.00004 0.00006 0.00009 0.00004 0.00008 0.00003 0.00006 0.00003 0.00002 0.00003 0.00000 0.00003 0.00004 0.00002 0.00005 0.00017 -0.00004 0.00002 0.00003 0.00001 -0.00044 -0.00011 -0.00030 0.00015 -0.00038 0.00018 -0.00028 0.00015 0.00015 -0.00005 -0.00016 0.00021 -0.00009 0.00011 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00011 0.00002 0.00000 0.00000 0.00010 -0.00001 0.00009 0.00012 -0.00008 -0.00004 -0.00006 -0.00005 0.00009 0.00021 -0.00030 0.00030 -0.00009 0.00004 -0.00012 -0.00002 -0.00014 0.00016 -0.00001 -0.00015 -0.00002 0.00000 0.00002 -0.00204 -0.00227 0.00139 0.00116 0.00226 0.00236 -0.00118 -0.00107 0.00204 0.00194 -0.00218 -0.00229 -0.00132 -0.00135 -0.00154 0.00282 0.00279 0.00260 -0.00021 -0.00005 0.00002 0.00019 0.00023 0.00002 0.00001 -0.00020 -0.00003 0.00000 -0.00019 -0.00015 0.00042 0.00037 0.00037 0.00059 0.00054 0.00053 -0.00004 -0.00002 0.00018 0.00020 -0.00195 -0.00185 -0.00189 -0.00217 -0.00207 -0.00211 0.00001 0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00053 -0.00100 -0.00053 -0.00100 -0.00029 -0.00075 -0.00004 -0.00024 0.00046 0.00026 3.69099 3.65562 2.39121 2.71591 2.65171 1.93287 2.65585 2.76016 1.92878 2.69373 2.69819 2.67903 2.86170 2.67183 2.87134 2.66499 2.07180 2.66790 2.07169 2.07020 2.09028 2.08878 2.08491 2.09086 2.09756 2.08373 2.87673 2.09090 2.09567 2.55992 2.06866 2.18202 2.02361 2.04154 2.10319 2.10902 2.07089 2.11033 2.05307 2.11892 2.05784 2.13005 2.09517 2.07240 2.10790 2.10284 2.12037 2.07055 2.09214 2.10712 2.07966 2.09627 2.08938 2.09686 2.09694 1.94301 1.93120 1.93441 1.86204 1.89208 1.89893 1.94522 1.96257 1.93194 1.87311 1.88378 1.86318 2.17324 2.13456 1.97538 1.97857 1.84810 1.94230 1.93034 1.88631 1.87590 2.00326 2.14145 2.13838 2.21354 1.95675 2.11286 -1.00425 2.18137 2.43225 -0.66532 -0.05758 3.08260 2.78638 -0.35662 -0.13051 3.01246 2.99610 -0.14412 -2.14785 -0.02850 2.00468 1.00840 3.12775 -1.12225 -3.11992 0.00510 -0.02402 3.10099 3.10363 -0.04863 0.00629 3.13722 0.02177 -3.13657 -3.10358 0.02125 -0.72571 1.34180 -2.83318 2.39896 -1.81671 0.29148 0.01453 3.13848 -3.11644 0.00752 -0.90111 1.20308 -2.99789 2.22963 -1.94936 0.13286 -0.00179 3.13414 -3.12642 0.00951 -0.01687 3.13038 -3.14066 0.00660 1.04024 -2.11568 -1.03230 2.09496 -3.08140 0.04586 0.01970 -3.13147 -3.10643 0.02558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000032 0.004608 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.480807e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 17 16 17 14 6 14 20 14 15 28 7 8 9 12 10 13 11 18 11 19 21 22 23 24 25 26 27 16 29 30 17 31 1.9531 1.9344 1.2654 1.4371 1.4031 1.0228 1.4054 1.4608 1.0206 1.4255 1.4278 1.4177 1.5143 1.4138 1.5194 1.4102 1.0963 1.4118 1.0963 1.0955 1.1061 1.1053 1.1033 1.1064 1.11 1.1026 1.5222 1.1065 1.109 1.3546 1.0947 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 6 6 14 14 14 15 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 7 7 7 22 22 23 8 8 8 25 25 26 3 3 4 5 5 5 16 16 29 1 1 15 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 20 20 15 28 28 7 8 8 9 12 12 10 13 13 11 18 18 11 19 19 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 5 5 16 29 30 29 30 30 15 17 17 16 31 31 125.0457 115.9503 116.989 120.4952 120.8595 118.6425 120.9293 117.624 121.3968 117.9083 122.0521 120.0326 118.745 120.7677 120.4846 121.4895 118.6331 119.8704 120.7296 119.1558 120.1069 119.7113 120.1415 120.1464 111.3323 110.6484 110.8339 106.6866 108.4026 108.8014 111.4478 112.4401 110.6968 107.3232 107.936 106.7555 124.5123 122.2893 113.1984 113.3466 105.893 111.2828 110.6074 108.079 107.4892 114.7697 122.6966 122.5287 126.8275 112.1137 121.0569 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 14 14 20 20 6 6 20 20 15 15 28 28 14 14 14 28 28 28 4 4 8 8 4 4 7 7 6 6 12 12 6 6 6 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 18 18 8 8 19 19 5 5 29 29 30 30 1 1 15 4 4 4 4 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 6 6 6 6 14 14 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 7 8 7 8 3 5 3 5 3 4 3 4 16 29 30 16 29 30 9 12 9 12 10 13 10 13 11 18 11 18 22 23 24 22 23 24 11 19 11 19 25 26 27 25 26 27 10 21 10 21 9 21 9 21 1 17 1 17 1 17 2 31 2 -57.422 125.1133 139.2782 -38.1865 -3.4283 176.4846 159.7155 -20.3716 -7.595 172.4899 171.7888 -8.1263 -122.9872 -1.5554 114.948 57.6156 179.0473 -64.4492 -178.7458 0.2949 -1.3775 177.6632 177.8116 -2.787 0.3594 179.7609 1.2496 -179.7126 -177.8113 1.2265 -41.6044 76.8582 -162.3506 137.4165 -104.1209 16.6703 0.8344 179.8227 -178.5687 0.4195 -51.5182 69.0372 -171.6583 127.8728 -111.5718 7.7327 -0.1029 179.5704 -179.129 0.5443 -0.9684 179.3583 -179.947 0.3796 59.632 -121.1627 -59.1158 120.0895 -176.5349 2.6705 1.1313 -179.4065 -178.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.94919999999985 AuxInfo=1/0/N:12,13,11,9,10,17,15,7,8,16,6,14,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:31BrBrO1NNC3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s3s4s5;s5;s1s15;s2s16;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.493225 0.000000 3.614738 6.300343 0.000000 2.820446 6.247041 2.332385 0.000000 2.795385 5.288771 2.317443 2.396853 0.000000 3.958343 7.396186 2.885550 1.451253 3.741880 0.000000 5.222581 8.612187 3.229783 2.500948 4.379120 1.413147 0.000000 4.163963 7.488259 3.899191 2.450264 4.785727 1.413876 2.458031 0.000000 6.358658 9.742028 4.406802 3.768800 5.764765 2.424774 1.403153 2.814208 0.000000 5.535930 8.780808 4.914361 3.735118 6.074979 2.424721 2.814325 1.402274 2.421666 0.000000 6.488273 9.815855 5.121907 4.244867 6.482160 2.794516 2.430054 2.430023 1.395029 1.395953 0.000000 5.669425 8.908781 3.099725 2.954571 4.047342 2.534883 1.491939 3.832477 2.503164 4.306003 3.789969 0.000000 3.412147 6.482414 4.410578 2.867223 4.906561 2.537748 3.834524 1.493928 4.307776 2.503617 3.791587 5.071896 0.000000 2.857167 5.861677 1.213504 1.414035 1.445142 2.492255 3.134872 3.574099 4.469037 4.783888 5.142932 3.071256 3.939076 0.000000 2.822786 4.299254 2.883192 3.569555 1.476537 4.877354 5.599894 5.742768 6.937421 7.052790 7.565721 5.312527 5.618245 2.471896 0.000000 1.910365 2.860733 3.695062 3.878419 2.467203 5.178746 6.193102 5.709325 7.458104 7.068737 7.834269 6.233385 5.193424 3.179878 1.514180 0.000000 2.882532 1.889284 4.879635 5.184485 3.714572 6.455484 7.496800 6.878940 8.737368 8.222834 9.055034 7.539577 6.205793 4.483952 2.518073 1.327425 0.000000 7.324951 10.687050 5.031388 4.655193 6.446156 3.413386 2.159824 3.902492 1.088359 3.405225 2.153813 2.702666 5.395900 5.200822 7.635479 8.296506 9.584744 0.000000 6.025030 9.090646 5.807496 4.607536 6.934490 3.413788 3.902483 2.159681 3.404478 1.088212 2.153793 5.394046 2.703348 5.677318 7.822202 7.669092 8.741031 4.298138 0.000000 2.900038 6.297064 3.221475 1.021640 2.562848 2.079532 3.057797 2.902641 4.283844 4.173466 4.726848 3.419338 3.130117 2.120493 3.826396 4.040933 5.313580 5.149014 4.986033 0.000000 7.525524 10.808353 6.119708 5.334342 7.561435 3.884094 3.414960 3.414529 2.155331 2.155743 1.089578 4.657577 4.658371 6.210805 8.632306 8.892801 10.096890 2.477611 2.476686 5.796504 0.000000 5.438256 8.647756 3.337354 2.800817 3.591388 2.811125 2.164966 4.175040 3.311751 4.848387 4.505517 1.096789 5.245193 2.953351 4.977560 5.934903 7.242565 3.577017 5.920596 2.968350 5.419107 0.000000 5.508552 8.525706 2.383273 3.089483 3.695876 2.918271 2.140894 4.218345 3.153991 4.793503 4.368147 1.107739 5.337700 2.713296 4.762902 5.800308 7.055645 3.345948 5.859177 3.749448 5.237833 1.775108 0.000000 6.765547 9.997257 4.067084 4.029311 5.059443 3.453484 2.167282 4.622458 2.627162 4.829265 4.018390 1.097302 5.967616 4.146115 6.309936 7.298691 8.596830 2.367416 5.894792 4.428841 4.693372 1.765079 1.769794 0.000000 2.897778 5.729316 3.991114 2.967644 4.633162 2.902809 4.207362 2.139964 4.791687 3.169583 4.378354 5.318811 1.103351 3.684037 5.086283 4.553557 5.478524 5.856524 3.374367 3.434821 5.252603 5.545465 5.356738 6.277230 0.000000 2.985974 6.095622 4.645811 2.737520 4.600459 2.825666 4.183165 2.161940 4.846137 3.291409 4.491548 5.258663 1.097432 3.906643 5.359768 4.855271 5.857224 5.919075 3.547292 2.645315 5.399626 5.201304 5.593615 6.197585 1.780686 0.000000 4.284988 7.066171 5.439293 3.948835 5.992943 3.457589 4.624400 2.167799 4.828545 2.621722 4.015225 5.968548 1.098000 5.029884 6.651646 6.110486 7.022686 5.894275 2.358438 4.147660 4.687862 6.196281 6.287960 6.785201 1.766937 1.764077 0.000000 2.807337 5.329424 3.207292 2.537898 1.023205 3.952477 4.668773 4.934758 6.053799 6.256967 6.726103 4.389102 4.954183 2.129617 2.102162 2.728401 3.910875 6.764176 7.085638 2.278618 7.811575 3.731111 4.270321 5.380254 4.841457 4.434273 6.009936 0.000000 3.413190 4.725922 2.506381 3.908061 2.128857 5.013682 5.604122 5.878882 6.866167 7.091419 7.517448 5.285300 5.868332 2.608784 1.123989 2.167082 2.967695 7.503224 7.867816 4.409473 8.542845 5.154251 4.543159 6.232355 5.217780 5.814355 6.885495 3.010795 0.000000 3.718885 4.625361 3.788636 4.455036 2.115225 5.799826 6.421151 6.745049 7.792083 8.057956 8.512393 5.942632 6.641704 3.372467 1.114919 2.181791 2.774623 8.422757 8.856976 4.565380 9.582897 5.478277 5.390344 6.870655 6.159049 6.294028 7.678880 2.467111 1.799480 0.000000 3.906838 2.512350 5.367372 5.969657 4.188594 7.259804 8.191845 7.793594 9.463194 9.127519 9.878305 8.075213 7.215519 5.090768 2.807492 2.132040 1.092065 10.247125 9.693221 6.122750 10.922988 7.761058 7.496707 9.091362 6.471311 6.892355 8.060903 4.449905 3.096490 2.702366 0.000000 0.7617629 0.1365514 0.1199374 -9.96313 -9.96148 -9.93735 -9.91229 -9.91188 -9.89894 -9.89556 -9.89529 -9.88990 -9.88089 -0.98831 -0.87150 -0.84859 -0.80404 -0.77753 -0.76402 -0.71578 -0.70635 -0.68446 -0.64092 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4.300616 2.197327 4.893268 3.245564 4.484893 5.424218 1.109972 4.151801 5.980379 6.316344 7.380920 5.969707 3.434056 2.361006 5.368685 5.299847 5.880921 6.282991 1.785370 0.000000 6.263430 9.405113 5.542635 3.956331 5.772787 3.469934 4.654689 2.169953 4.851369 2.637347 4.044321 6.019797 1.102635 4.994290 6.959360 7.257840 8.435278 5.927031 2.370733 3.708305 4.727307 6.205451 6.371591 6.808626 1.786434 1.775813 0.000000 3.680661 5.263230 3.248502 2.520340 1.020642 3.952194 4.798519 4.824239 6.172727 6.192170 6.768768 4.662855 4.686443 2.118580 2.145915 2.816692 3.651432 6.939086 6.967931 2.265203 7.863287 3.970147 4.636994 5.675056 4.254686 4.394917 5.749736 0.000000 3.128080 4.984258 2.295728 3.861782 2.059959 4.942710 5.400805 5.949439 6.694225 7.144059 7.467636 4.964482 6.072279 2.481518 1.106479 2.174176 3.245475 7.266573 7.985426 4.303099 8.496724 4.716218 4.269445 5.927838 5.322553 6.295640 7.036253 2.986164 0.000000 3.898256 4.528986 3.509271 4.366556 2.130663 5.646497 6.081261 6.752280 7.475740 8.023980 8.341904 5.425732 6.830811 3.198175 1.108972 2.143518 2.596765 8.012554 8.901721 4.570184 9.407142 4.828110 4.942286 6.314977 6.212511 6.775220 7.876088 2.570251 1.786516 0.000000 3.938386 2.556234 5.589117 6.157244 3.831955 7.548863 8.216379 8.442981 9.614999 9.807754 10.335515 7.709320 8.156058 5.141800 2.759767 2.136206 1.094680 10.245592 10.561088 6.055427 11.421295 7.050347 7.274872 8.628011 7.418835 7.952187 9.121504 3.859682 3.530022 2.364853 0.000000 0.7889822 0.0969538 0.0906031 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= 196 196 196 196 196 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 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= 8256 NPrTT= 40839 LenC2= 7493 LenP2D= 24315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 5.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -675.897490548784 -675.839470693007 0.058019855777 -676.109211131321 -0.269740438314 -676.187365452280 -0.078154320959 -676.251719839573 -0.064354387293 -676.253346179794 -0.001626340221 -676.253613197799 -0.000267018005 -676.253678786709 -0.000065588911 -676.253681877118 -0.000003090409 -676.253682505206 -0.000000628087 -676.253682532486 -0.000000027281 -676.253682538997 -0.000000006511 -676.253682540168 -0.000000001171 -676.253682540220 -0.000000000052 -676.253682540253 -0.000000000033 -676.253682540249 0.000000000004 -676.253682540 16 6.559625460598e+02 -3.804441956878e+03 1.352301303164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216262. IVT= 141012 IEndB= 141012 NGot= 939524096 MDV= 737368035 LenX= 737368035 LenY= 737327594 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24248532e-01 4.77478872e-01 1.17414913e+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 35 35 8 7 7 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 0.018959250 -0.038628177 0.005381635 0.011023129 -0.018254685 0.002124407 -0.013595383 0.001267900 -0.064292567 -0.025014731 0.024904555 -0.005237393 -0.004524225 0.001726443 -0.008913118 0.003806534 -0.003421142 -0.000871419 0.000944392 0.003775923 0.000520649 -0.001985193 -0.000524265 0.002366484 -0.003631885 0.002398313 -0.001877405 -0.001788361 -0.005115636 0.000346504 -0.011542254 -0.003784989 -0.002740530 0.003781473 0.012536763 -0.006817154 0.007889295 -0.007611456 -0.001812010 0.016451325 0.001564115 0.070816361 -0.006253392 0.024204628 -0.008926894 -0.009989820 0.007649271 0.003622166 0.019054889 0.002996054 -0.005520162 -0.002901232 0.004126023 -0.000719939 -0.000242973 -0.005266395 0.000397552 0.008225348 -0.001159237 0.000731765 -0.004204746 -0.001351371 -0.000722613 0.004616403 0.001600334 0.004258078 0.000485343 0.000496132 0.001943574 -0.005077387 -0.000225113 0.000523072 0.002978238 0.000159906 0.000232554 0.004334995 0.000730581 0.003975193 -0.003783522 -0.002364031 0.000176477 -0.002516774 0.000308858 0.001315525 -0.002541469 -0.000089174 0.012297155 -0.001830211 -0.005893671 -0.002303490 -0.001127059 0.003243542 -0.000274457 0.070816361 0.012994755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.302590584239 -676.302602489898 -0.000011905659 -676.302602335308 0.000000154589 -676.302602621304 -0.000000285996 -676.302602642865 -0.000000021560 -676.302602650608 -0.000000007743 -676.302602650861 -0.000000000254 -676.302602650904 -0.000000000042 -676.302602650915 -0.000000000012 -676.302602651 9 6.552359652210e+02 -3.717266088131e+03 1.309087256542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216262. IVT= 141012 IEndB= 141012 NGot= 939524096 MDV= 737368035 LenX= 737368035 LenY= 737327594 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= 20100 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 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 -18.734510 -14.036130 -14.036024 -10.033580 -9.984396 -9.974688 -9.965675 -9.943957 -9.916463 -9.913349 -9.900475 -9.900331 -9.899795 -9.897614 -9.879735 -0.964899 -0.867563 -0.851475 -0.800940 -0.771617 -0.761128 -0.710539 -0.708780 -0.682162 -0.647675 -0.623636 -0.610268 -0.568213 -0.535356 -0.535170 -0.516669 -0.505564 -0.479912 -0.449300 -0.447029 -0.425053 -0.418582 -0.411049 -0.386122 -0.376702 -0.374663 -0.369704 -0.360442 -0.357793 -0.356681 -0.350991 -0.348541 -0.326939 -0.325183 -0.303677 -0.301505 -0.299504 -0.279656 -0.274407 -0.255425 -0.252322 -0.232520 -0.227362 -0.217401 -0.210391 -0.197289 -0.075924 -0.062068 -0.037333 -0.034604 -0.028615 0.001754 0.009871 0.024390 0.040995 0.049359 0.053550 0.068191 0.080419 0.084340 0.092344 0.100183 0.110508 0.116171 0.121758 0.128999 0.133048 0.139227 0.144362 0.148933 0.155311 0.159607 0.170713 0.172524 0.179540 0.185304 0.191268 0.204661 0.206615 0.231387 0.239732 0.244066 0.246619 0.257565 0.270953 0.273185 0.277443 0.290742 0.307902 0.309466 0.317257 0.320963 0.328501 0.338145 0.342622 0.350749 0.352944 0.360651 0.366360 0.376490 0.381223 0.385225 0.394140 0.398082 0.401692 0.404009 0.414720 0.422737 0.424359 0.430985 0.435868 0.442547 0.449979 0.452419 0.458754 0.474960 0.482821 0.498893 0.501576 0.508924 0.536889 0.543134 0.548719 0.574718 0.588150 0.600059 0.631355 0.634526 0.660670 0.679075 0.687302 0.695555 0.707554 0.744624 0.769863 0.792034 0.801630 0.821156 0.838145 0.857216 0.877040 0.914295 0.935841 0.940081 0.946304 0.960136 0.963962 1.011651 1.026281 1.036279 1.074891 1.084576 1.103393 1.110641 1.126438 1.142774 1.152236 1.169934 1.184089 1.209835 1.251668 1.261387 1.295292 1.336864 1.397812 1.443914 1.486945 1.711548 6.583041 8.208334 22.302965 22.334737 22.408557 22.558071 22.573333 22.599099 22.626302 22.646908 22.652497 22.687900 22.697267 22.798754 31.468945 31.512188 41.562000 29.117508 22.045406 22.046266 15.959652 15.957631 15.957293 15.957920 15.955702 15.955313 15.955441 15.955946 15.955552 15.955180 15.954954 15.955458 2.331889 2.199760 1.833909 1.055622 1.484807 0.723078 1.414210 1.294089 1.576302 1.531498 1.538512 1.512404 1.666545 1.401684 1.502547 1.328764 1.485036 1.335368 1.299768 1.164736 1.234239 1.136320 1.355722 1.184894 1.137339 1.330774 1.468307 1.078826 1.126470 1.235649 1.722533 1.343741 1.187608 0.948102 1.225830 1.292663 1.416735 0.730232 0.739597 0.805309 1.511960 1.194513 1.975589 2.139407 1.213947 1.515930 1.368209 1.492327 1.560887 1.382288 1.435398 2.127680 0.831328 0.367409 0.387406 0.466437 0.504894 0.490495 0.681846 1.142088 1.612495 1.426892 1.010628 1.189946 1.286196 1.175807 1.382165 1.117490 1.197976 1.461045 1.205773 1.030695 1.184756 1.175706 1.075640 1.216789 0.996741 1.734997 1.767031 1.078324 1.061661 1.144604 1.282488 1.296939 1.501837 1.556700 1.748108 1.691187 1.479429 1.576789 1.460853 1.423164 1.974107 1.653569 1.661920 1.897928 1.987389 1.474151 1.630428 2.240564 1.595752 2.172665 1.673628 1.714925 1.762684 1.663031 1.832949 1.797770 2.190921 1.663808 1.398926 1.269594 1.842345 2.118343 1.612241 1.607339 1.396477 2.340705 2.267484 2.625648 2.106844 1.955252 2.309274 1.981844 2.275678 1.929235 3.136107 2.344501 2.272901 2.005942 1.906558 2.169903 2.574856 2.394370 2.295413 2.398331 2.666395 2.821051 2.895626 2.993127 2.660331 3.005653 2.982567 2.963475 2.947420 2.993322 3.057264 2.857830 2.767619 2.815466 2.666568 2.656501 2.620956 2.667317 2.672055 2.696931 2.595417 3.011281 2.671802 2.949391 2.783729 2.696202 2.692375 2.761993 3.589960 2.961176 3.795193 5.146400 3.116109 3.522947 57.405280 57.396621 57.395005 57.410076 57.397082 57.410591 57.398866 57.391451 57.389957 57.394974 57.390824 57.383410 80.072437 80.072547 105.845428 6.552359652210D+02 PT3653.100S 2018-04-21T12:17:23.000+02:00 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 Br Br O N N 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 0.077319 0.086192 -0.194030 -0.498604 -0.377297 0.061573 0.442238 0.429561 -0.451798 -0.460926 -0.220269 -0.846208 -0.819178 0.182689 -0.482317 0.089600 -0.575963 0.239742 0.241069 0.307488 0.228723 0.213421 0.283901 0.228094 0.259964 0.214871 0.230338 0.289739 0.289559 0.252720 0.277787 0.00000 -9.97469 -9.96568 -9.94396 -9.91646 -9.91335 -9.90048 -9.90033 -9.89979 -9.89761 -9.87973 -0.96490 -0.86756 -0.85147 -0.80094 -0.77162 -0.76113 -0.71054 -0.70878 -0.68216 -0.64767 -0.62364 -0.61027 -0.56821 -0.53536 -0.53517 -0.51667 -0.50556 -0.47991 -0.44930 -0.44703 -0.42505 -0.41858 -0.41105 -0.38612 -0.37670 -0.37466 -0.36970 -0.36044 -0.35779 -0.35668 -0.35099 -0.34854 -0.32694 -0.32518 -0.30368 -0.30150 -0.29950 -0.27966 -0.27441 -0.25542 -0.25232 -0.23252 -0.22736 -0.21740 -0.21039 -0.19729 -0.07592 -0.06207 -0.03733 -0.03460 -0.02861 0.00175 0.00987 0.02439 0.04099 0.04936 0.05355 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0.88814 0.62618 0.45169 -0.14547 -0.60816 -0.03877 0.18632 -0.10012 -1.01392 -0.32106 -0.08712 0.79912 0.75059 0.23949 -0.41811 -0.04517 0.15954 0.06540 0.14816 0.00544 0.09305 0.11406 0.29235 0.24255 0.04498 0.29097 0.17293 -0.10170 -0.08142 0.13916 -0.17144 -0.04480 -0.22439 -0.40372 -0.13790 0.19470 0.59550 0.35888 -0.44434 -0.02755 0.19895 -0.60947 0.67417 1.57856 1.43219 -0.90732 0.07349 0.45878 -0.59637 -0.11911 -0.08667 -0.07632 -0.39990 0.22768 0.65654 -0.74013 -0.90321 1.18762 -0.02112 0.38699 -0.42701 -0.95138 -0.57355 0.10842 0.20941 0.61156 -1.22096 -1.18377 1.31921 -0.91600 -1.20427 0.12894 0.29027 1.78015 0.84144 0.54644 -0.10677 0.92652 0.05962 0.21089 0.19258 -0.40259 1.04417 -0.03187 -0.03227 0.00303 0.00511 -0.03764 -0.00175 -0.00486 -0.04836 0.06183 0.00618 0.00356 0.00394 0.01091 -0.00380 0.01137 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21546 0.79127 1.36136 0.98192 1.31332 0.50870 0.20990 0.51062 0.02489 0.01820 0.02149 1.21495 0.78181 1.05996 1.23907 1.35325 0.27743 0.40877 0.54556 0.00836 0.01459 0.01628 1.13250 0.85921 0.97089 0.86144 1.26241 1.10225 1.02177 0.42820 0.40050 0.23559 1.15910 0.83119 0.81398 0.75836 0.96344 1.14684 1.01756 0.17186 0.41990 0.23270 1.15911 0.83126 0.81779 0.70331 0.95103 1.20298 0.96854 0.12733 0.48314 0.15850 1.17436 0.81389 0.75422 0.40306 0.79430 0.93179 0.84742 -0.02381 -0.05037 0.18598 1.17441 0.81391 0.75967 0.38188 0.90651 0.89289 0.77389 -0.11399 -0.13135 0.17393 1.17439 0.81395 0.75523 0.38383 0.91329 0.88139 0.78771 -0.09419 -0.15711 0.20582 1.17439 0.81406 0.75230 0.54856 0.90978 0.92106 0.78239 0.09838 0.16093 0.24955 1.17439 0.81407 0.75170 0.54870 0.90427 0.92544 0.78552 0.07256 0.19836 0.24471 1.17441 0.81415 0.75501 0.51778 0.92993 0.90640 0.77149 0.14545 -0.00522 0.22533 1.17417 0.81428 0.72139 0.73964 0.93411 0.86578 0.93807 0.23143 0.16369 0.24492 1.17419 0.81430 0.72042 0.74313 0.91962 0.89724 0.91362 0.23972 0.20672 0.21487 1.17449 0.81435 0.79244 0.13044 0.84417 0.79292 0.85212 0.10304 0.13407 0.06617 1.17427 0.81423 0.73044 0.67529 0.82857 0.89407 0.93090 0.09216 0.11938 0.18544 1.17462 0.81397 0.75837 0.50412 0.91954 0.76537 0.81080 -0.04389 -0.05520 0.21443 1.17450 0.81417 0.74141 0.76077 0.83050 0.87979 0.84169 0.04882 0.19805 0.27190 0.51646 0.25208 0.51671 0.25177 0.49715 0.20822 0.51618 0.25869 0.50870 0.27401 0.50210 0.21328 0.51234 0.26994 0.50693 0.24021 0.50915 0.27296 0.51109 0.24965 0.49620 0.20750 0.49765 0.21065 0.51097 0.25219 0.50467 0.22598 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 Br O N N 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 0.042866 0.079973 -0.274757 -0.514923 -0.402978 0.169165 0.368250 0.335693 -0.411403 -0.419729 -0.234717 -0.827484 -0.843838 0.295782 -0.444750 0.137861 -0.561592 0.231461 0.231526 0.294630 0.225126 0.217286 0.284622 0.217724 0.252864 0.217889 0.239260 0.296298 0.291703 0.236839 0.269354 0.00000 6.93622976e-02 3.07424664e-01 1.55572699e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1763 0.7814 3.9543 4.0346 -119.8302 -110.4311 -123.6481 9.5609 4.2793 -0.5195 -1.8604 7.5387 -5.6783 9.5609 4.2793 -0.5195 -360.3832 32.4474 65.2732 -94.1446 43.6662 15.5759 -85.2397 10.3977 18.6905 7.8430 -10105.4910 -1288.1327 -464.2641 153.0557 430.6546 106.8338 66.5741 314.9303 71.1597 -1762.9092 -1862.0849 -305.8413 6.1659 92.5421 20.7684 0 -676.3026027 5.051E-9 3.554E-5 -1.3831783,5.6048215,-4.2216432,7.1082974,3.1815695,-0.3862488 C01 [X(C12H14Br2N2O1)] 0.0693623 0.3074247 1.555727 @ 0.000066145 -0.000026321 -0.000005767 0.000040922 -0.000029875 0.000004093 0.000000003 -0.000027416 0.000046418 0.000035554 0.000054784 0.000086363 0.000064291 -0.000041538 -0.000085843 -0.000127216 -0.000027718 -0.000027620 0.000031869 0.000012684 0.000026402 0.000058628 -0.000002983 0.000006303 -0.000016419 -0.000004137 -0.000002317 -0.000018044 -0.000015581 -0.000029423 -0.000016723 -0.000004766 -0.000003092 0.000032761 0.000021522 -0.000022004 0.000000640 -0.000010207 0.000002802 -0.000035034 0.000069082 -0.000090904 -0.000008749 0.000052573 0.000093585 -0.000064088 -0.000091733 -0.000069874 0.000018556 0.000049266 0.000038123 -0.000006764 0.000012967 -0.000000164 -0.000004533 -0.000012870 -0.000000353 0.000014316 -0.000005892 0.000008667 -0.000008774 0.000000455 -0.000003776 0.000010988 -0.000004861 0.000020324 -0.000000690 0.000004897 0.000008384 -0.000010390 0.000001617 0.000000924 0.000002318 -0.000007613 -0.000010168 0.000022453 0.000005261 -0.000011397 -0.000019687 -0.000007189 0.000002662 -0.000035781 0.000001719 0.000020978 -0.000012818 0.000024314 0.000030131 -0.000016330 -0.000000165 -0.000011460 0.000002593 0.000009724 -0.000021997 347.94919999999985 AuxInfo=1/0/N:12,13,11,9,10,17,15,7,8,16,6,14,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:31BrBrO1NNC3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s3s4s5;s5;s1s15;s2s16;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000297719 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.94919999999985 0 1 AuxInfo=1/0/N:12,13,11,9,10,17,15,7,8,16,6,14,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:31BrBrO1NNC3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s3s4s5;s5;s1s15;s2s16;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8323.inp" -scrdir="/scratch/" chk=000297719-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297719 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 79 16 14 14 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 78.9183361 15.9949146 14.0030740 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 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 3 0 2 2 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 (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| 0.000256 0.000053 0.047304 0.014385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.307333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.6403020300 200 454 200 61 61 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 0 347.94919999999985 AuxInfo=1/0/N:12,13,11,9,10,17,15,7,8,16,6,14,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:31BrBrO1NNC3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s3s4s5;s5;s1s15;s2s16;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.570594 0.000000 4.264634 6.961298 0.000000 4.721825 7.374774 2.362597 0.000000 3.325962 5.292030 2.340189 2.344638 0.000000 5.833813 8.729729 2.949044 1.437071 3.718297 0.000000 6.876229 9.666822 3.228907 2.490586 4.456353 1.425495 0.000000 6.199053 9.294350 4.048294 2.450844 4.697908 1.427824 2.488252 0.000000 8.042378 10.991837 4.440574 3.764663 5.840742 2.435889 1.417657 2.833242 0.000000 7.491649 10.675808 5.067379 3.742677 6.026812 2.445243 2.850479 1.413826 2.440339 0.000000 8.320158 11.453971 5.231113 4.258387 6.510687 2.822193 2.467181 2.455976 1.410213 1.411761 0.000000 7.059277 9.482005 3.042363 2.968192 4.245862 2.572223 1.514315 3.885506 2.540039 4.364099 3.846604 0.000000 5.555131 8.629166 4.598270 2.872288 4.713246 2.562608 3.879595 1.519427 4.352569 2.546991 3.848270 5.133885 0.000000 3.932343 6.498320 1.265419 1.403087 1.405401 2.519823 3.186747 3.609638 4.533337 4.840768 5.218156 3.157916 3.947355 0.000000 2.936531 4.372975 2.833172 3.708509 1.460787 4.992587 5.596732 5.976034 6.964202 7.271827 7.701152 5.188343 5.951616 2.488512 0.000000 1.953150 2.952647 4.019715 4.641735 2.492677 5.964733 6.788763 6.706916 8.120333 8.058628 8.685354 6.575471 6.347796 3.602168 1.522211 0.000000 2.916901 1.934361 5.268303 5.810434 3.562972 7.185629 7.984706 7.946295 9.348874 9.320278 9.950982 7.660877 7.529834 4.816761 2.523842 1.354636 0.000000 8.898755 11.768267 5.034375 4.652250 6.564784 3.427889 2.168241 3.929562 1.096334 3.434013 2.175006 2.723452 5.448902 5.271244 7.601547 8.853814 10.056228 0.000000 7.990019 11.232831 5.988887 4.618590 6.853698 3.438277 3.946756 2.170473 3.435353 1.096278 2.178893 5.460307 2.741440 5.732437 8.092434 8.746873 10.003469 4.341705 0.000000 4.620718 7.098961 3.221626 1.022795 2.480426 2.097058 3.300898 2.665106 4.471662 4.034100 4.771535 3.843930 2.614765 2.077809 3.913492 4.600981 5.672390 5.411826 4.760585 0.000000 9.336508 12.522926 6.235380 5.353835 7.600058 3.917674 3.455965 3.447127 2.177218 2.178665 1.095490 4.716454 4.724291 6.294054 8.770872 9.756360 11.031660 2.506336 2.511845 5.848081 0.000000 6.822075 8.935791 3.161874 2.737292 3.718554 2.793851 2.176072 4.170259 3.365574 4.872168 4.560327 1.106113 5.224850 2.924701 4.723860 6.119320 7.094227 3.644609 5.947419 3.446124 5.487978 0.000000 6.608420 9.043715 2.385794 3.183653 4.006912 3.006671 2.166891 4.329060 3.166481 4.886611 4.424930 1.105339 5.476856 2.904071 4.690833 6.107068 7.211951 3.313446 5.965161 4.159579 5.285420 1.774086 0.000000 8.148148 10.502608 4.058739 4.022861 5.292992 3.462654 2.167662 4.639878 2.643772 4.849931 4.042397 1.103272 5.996793 4.253027 6.179833 7.606874 8.651117 2.381186 5.923658 4.848320 4.722243 1.791983 1.795839 0.000000 4.532969 7.739134 4.089969 2.765164 4.164933 2.835343 4.201017 2.182252 4.860954 3.325899 4.525952 5.293642 1.106414 3.496543 5.244911 5.498848 6.708998 5.937096 3.584559 2.560013 5.442402 5.370765 5.425074 6.261091 0.000000 5.690652 8.438578 5.041357 2.972263 4.661580 2.967303 4.300615 2.197327 4.893267 3.245563 4.484892 5.424217 1.109972 4.151800 5.980378 6.316344 7.380920 5.969707 3.434055 2.361006 5.368684 5.299846 5.880921 6.282990 1.785370 0.000000 6.263430 9.405113 5.542635 3.956331 5.772786 3.469934 4.654688 2.169952 4.851368 2.637347 4.044320 6.019797 1.102635 4.994290 6.959359 7.257840 8.435277 5.927031 2.370733 3.708305 4.727306 6.205451 6.371591 6.808625 1.786433 1.775812 0.000000 3.680661 5.263231 3.248503 2.520340 1.020642 3.952193 4.798519 4.824239 6.172727 6.192169 6.768767 4.662855 4.686443 2.118580 2.145915 2.816692 3.651433 6.939086 6.967931 2.265203 7.863286 3.970146 4.636994 5.675055 4.254686 4.394916 5.749735 0.000000 3.128080 4.984258 2.295728 3.861781 2.059959 4.942710 5.400805 5.949439 6.694224 7.144058 7.467635 4.964482 6.072278 2.481518 1.106479 2.174175 3.245476 7.266573 7.985426 4.303098 8.496723 4.716217 4.269444 5.927838 5.322553 6.295639 7.036252 2.986163 0.000000 3.898256 4.528986 3.509272 4.366556 2.130664 5.646497 6.081262 6.752280 7.475740 8.023980 8.341904 5.425732 6.830812 3.198176 1.108973 2.143518 2.596765 8.012555 8.901722 4.570184 9.407142 4.828110 4.942287 6.314977 6.212512 6.775221 7.876088 2.570252 1.786517 0.000000 3.938385 2.556233 5.589117 6.157244 3.831955 7.548863 8.216379 8.442981 9.614999 9.807754 10.335515 7.709320 8.156058 5.141800 2.759767 2.136206 1.094680 10.245592 10.561088 6.055427 11.421295 7.050347 7.274872 8.628012 7.418836 7.952187 9.121504 3.859682 3.530022 2.364852 0.000000 C12H14Br2N2O 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 0 347.94919999999985 AuxInfo=1/0/N:12,13,11,9,10,17,15,7,8,16,6,14,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:31BrBrO1NNC3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s3s4s5;s5;s1s15;s2s16;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7889822 0.0969538 0.0906031 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= 8256 NPrTT= 40839 LenC2= 7493 LenP2D= 24315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 5.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -675.958236721252 -675.418049135792 0.540187585460 -675.991800290185 -0.573751154393 -676.285015678270 -0.293215388085 -676.291785104419 -0.006769426149 -676.301909516810 -0.010124412392 -676.302524894160 -0.000615377350 -676.302609175726 -0.000084281566 -676.302621727818 -0.000012552092 -676.302630113958 -0.000008386140 -676.302634439485 -0.000004325527 -676.302635440406 -0.000001000921 -676.302635527546 -0.000000087140 -676.302635532957 -0.000000005411 -676.302635533689 -0.000000000732 -676.302635533761 -0.000000000072 -676.302635533767 -0.000000000007 -676.302635534 17 6.552358618160e+02 -3.717265954237e+03 1.309087154857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216590. IVT= 141340 IEndB= 141340 NGot= 402653184 MDV= 200496795 LenX= 200496795 LenY= 200456354 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= 20100 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= 402652670 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084642. 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= 20100 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= 8.83D-15 1.04D-09 XBig12= 4.31D+02 9.81D+00. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.83D-15 1.04D-09 XBig12= 8.95D+01 2.34D+00. 93 vectors produced by pass 2 Test12= 8.83D-15 1.04D-09 XBig12= 4.90D-01 1.10D-01. 93 vectors produced by pass 3 Test12= 8.83D-15 1.04D-09 XBig12= 2.25D-04 1.60D-03. 65 vectors produced by pass 4 Test12= 8.83D-15 1.04D-09 XBig12= 3.89D-08 2.44D-05. 8 vectors produced by pass 5 Test12= 8.83D-15 1.04D-09 XBig12= 3.78D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.04D-09 XBig12= 1.21D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.953 -7.938 178.333 -25.152 -0.734 104.598 414.808 -15.255 333.031 -63.515 -4.899 196.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1946S 2018-04-21T12:25:42.000+02:00 -18.73451 -14.03613 -14.03601 -10.03357 -9.98440 -9.97470 -9.96568 -9.94396 -9.91646 -9.91335 -9.90047 -9.90033 -9.89979 -9.89762 -9.87974 -0.96489 -0.86756 -0.85147 -0.80095 -0.77162 -0.76114 -0.71054 -0.70879 -0.68216 -0.64768 -0.62364 -0.61027 -0.56821 -0.53535 -0.53517 -0.51667 -0.50556 -0.47991 -0.44930 -0.44703 -0.42505 -0.41859 -0.41105 -0.38612 -0.37670 -0.37466 -0.36970 -0.36044 -0.35779 -0.35668 -0.35099 -0.34854 -0.32694 -0.32519 -0.30368 -0.30151 -0.29950 -0.27967 -0.27442 -0.25545 -0.25232 -0.23253 -0.22736 -0.21740 -0.21038 -0.19729 -0.07593 -0.06207 -0.03733 -0.03461 -0.02861 0.00176 0.00989 0.02439 0.04101 0.04937 0.05357 0.06821 0.08043 0.08434 0.09233 0.10018 0.11051 0.11617 0.12175 0.12901 0.13305 0.13923 0.14436 0.14893 0.15531 0.15961 0.17071 0.17252 0.17954 0.18530 0.19127 0.20467 0.20662 0.23141 0.23973 0.24408 0.24663 0.25756 0.27095 0.27319 0.27745 0.29077 0.30786 0.30945 0.31727 0.32099 0.32850 0.33810 0.34262 0.35075 0.35295 0.36065 0.36634 0.37649 0.38122 0.38522 0.39416 0.39807 0.40171 0.40403 0.41466 0.42271 0.42437 0.43100 0.43587 0.44256 0.44998 0.45244 0.45876 0.47500 0.48285 0.49890 0.50155 0.50891 0.53689 0.54312 0.54873 0.57470 0.58813 0.60009 0.63137 0.63455 0.66070 0.67906 0.68729 0.69556 0.70757 0.74464 0.76987 0.79205 0.80165 0.82117 0.83815 0.85722 0.87703 0.91429 0.93584 0.94008 0.94631 0.96013 0.96397 1.01163 1.02629 1.03629 1.07490 1.08458 1.10340 1.11065 1.12644 1.14277 1.15222 1.16996 1.18409 1.20989 1.25166 1.26139 1.29528 1.33689 1.39784 1.44392 1.48697 1.71155 6.58302 8.20831 22.30296 22.33473 22.40856 22.55807 22.57333 22.59910 22.62630 22.64690 22.65249 22.68790 22.69727 22.79875 31.46896 31.51219 41.56200 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 Br O N N 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 0.042760 0.079989 -0.274830 -0.514969 -0.403094 0.169187 0.368241 0.335789 -0.411476 -0.419716 -0.234737 -0.827530 -0.843788 0.295954 -0.444676 0.137889 -0.561558 0.231501 0.231526 0.294626 0.225126 0.217303 0.284634 0.217740 0.252840 0.217876 0.239241 0.296293 0.291670 0.236845 0.269344 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 Br Br O N N C C C C C C C C C C C C 0.042760 0.079989 -0.274830 -0.220344 -0.106800 0.169187 0.368241 0.335789 -0.179975 -0.188189 -0.009611 -0.107853 -0.133831 0.295954 0.083839 0.137889 -0.292215 0.00000 -2.11595605e-02 -1.82380272e-01 -1.57672601e+00 2.68953068e+02 -7.93767996e+00 1.78332699e+02 -2.51522491e+01 -7.33544549e-01 1.04597933e+02 -6.5239 -3.2776 -0.0006 -0.0003 0.0002 3.7532 12.5878 19.4015 30.3254 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 11.9955 19.3777 30.2627 52.0740 66.3245 94.0464 106.2426 138.9528 160.0546 169.2556 181.3243 198.3516 215.4095 230.1596 278.2415 287.8160 312.4551 326.4085 363.0506 406.4810 420.9819 466.4391 474.7384 509.0065 515.3044 530.0808 539.0393 562.9768 579.4876 680.4771 695.4862 715.8696 722.8874 759.0125 766.3353 777.2729 841.8540 898.4728 915.4846 944.3091 973.4834 985.6796 1017.3315 1038.4045 1043.7456 1050.4285 1052.8857 1094.7450 1129.2867 1176.8083 1199.4907 1211.3095 1236.5868 1246.5743 1261.0021 1282.7288 1340.1849 1368.6123 1397.1175 1398.4528 1436.4099 1450.4111 1458.0531 1460.3734 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