Gaussian 09 GINC-KIMIK2023 CBGUSER 000275340 EM64L-G09RevD.01 26-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 295.9359999999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:19BrBrSO1O1CCC3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s8;s2s9;s6;s6;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1878.inp" -scrdir="/scratch/" chk=000275340.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 000275340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 6 6 6 7 7 7 8 8 9 10 10 11 11 10 11 4 5 6 7 8 12 13 9 14 15 9 10 11 16 17 18 19 1.9696 1.9696 1.4445 1.4445 1.7811 1.7811 1.4944 1.1119 1.109 1.4944 1.1119 1.109 1.3571 1.4812 1.4812 1.1066 1.1097 1.1066 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 9 9 14 6 6 9 7 7 8 1 1 1 8 8 16 2 2 2 9 9 18 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 9 10 10 8 11 11 8 16 17 16 17 17 9 18 19 18 19 19 119.1451 109.6883 109.4093 109.4094 109.6885 97.2932 105.2027 112.4317 112.2188 111.0136 112.0122 104.1447 105.2027 112.4318 112.2185 111.014 112.0117 104.1449 116.133 118.6913 125.1756 116.133 118.6912 125.1756 110.2766 106.5397 106.8492 112.7287 112.6639 107.4222 110.2766 106.5397 106.8492 112.7287 112.6639 107.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 12 12 13 13 3 3 14 14 15 15 6 6 10 10 6 6 6 9 9 9 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 1 16 17 1 16 17 2 18 19 2 18 19 114.2036 -6.7399 -123.7539 -113.3806 125.6759 8.6619 0.5239 -120.4195 122.5665 -113.387 125.6689 8.6549 114.1971 -6.747 -123.761 0.5174 -120.4268 122.5593 -1.6182 178.5227 120.2506 -59.6084 -123.7946 56.3463 -1.6134 178.5278 120.2559 -59.6029 -123.7892 56.352 2.2056 -177.9459 -177.9457 1.9028 98.1941 -20.7396 -142.5225 -81.6511 159.4152 37.6323 98.1939 -20.74 -142.5228 -81.6511 159.4151 37.6323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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 19 19 19 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= 3570 NPrTT= 16877 LenC2= 3478 LenP2D= 11969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 1.40D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00680 0.01014 0.01181 0.01268 0.01617 0.03617 0.05230 0.05934 0.06235 0.06497 0.06764 0.07015 0.07426 0.07433 0.07594 0.07691 0.07912 0.07955 0.09856 0.10780 0.12418 0.14564 0.15233 0.16000 0.16000 0.16001 0.16566 0.19749 0.21286 0.22246 0.24180 0.24357 0.24813 0.24999 0.27286 0.31961 0.32395 0.32398 0.32587 0.32629 0.32703 0.32722 0.32766 0.32958 0.33198 0.34428 0.37018 0.53503 0.59860 0.98455 RFO step: Lambda=-3.81401620D-07. 1 2 0.00074901 0.00000049 0.00000144 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.88954 3.88955 3.08537 3.08537 3.67893 3.67894 2.85067 2.08283 2.08272 2.85067 2.08282 2.08272 2.60180 2.82443 2.82442 2.07745 2.07445 2.07745 2.07445 2.12253 1.91856 1.90809 1.90811 1.91856 1.62252 1.83005 1.84754 1.83360 1.99079 1.99705 1.94650 1.83005 1.84752 1.83361 1.99081 1.99704 1.94650 2.07058 2.04670 2.16586 2.07058 2.04671 2.16585 1.93476 1.80270 1.82802 1.96687 1.99319 1.92377 1.93478 1.80269 1.82802 1.96686 1.99319 1.92377 1.96224 -0.14825 -2.20994 -1.94928 2.22341 0.16173 0.01109 -2.09940 2.12210 -1.94898 2.22371 0.16202 1.96255 -0.14795 -2.20964 0.01138 -2.09912 2.12238 -0.03582 3.09659 1.97728 -1.17350 -2.03523 1.09717 -0.03605 3.09626 1.97703 -1.17385 -2.03547 1.09683 0.05075 -3.08087 -3.08098 0.07058 1.43872 -0.57202 -2.78475 -1.71261 2.55984 0.34710 1.43870 -0.57203 -2.78475 -1.71274 2.55972 0.34699 0.00009 0.00009 -0.00026 -0.00026 0.00002 0.00002 -0.00006 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00011 -0.00011 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 0.00003 0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00043 0.00043 -0.00047 -0.00047 -0.00032 -0.00032 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00012 -0.00031 -0.00031 -0.00014 -0.00004 -0.00014 -0.00004 0.00002 -0.00013 0.00010 0.00010 -0.00013 0.00004 0.00001 0.00009 0.00031 -0.00028 -0.00006 0.00000 0.00001 0.00009 0.00031 -0.00028 -0.00007 0.00000 -0.00004 -0.00003 0.00008 -0.00004 -0.00003 0.00008 0.00024 -0.00066 -0.00063 0.00007 0.00025 0.00059 0.00024 -0.00066 -0.00063 0.00007 0.00025 0.00059 0.00014 0.00040 0.00022 0.00014 0.00041 0.00022 0.00004 0.00030 0.00012 0.00017 0.00044 0.00025 0.00016 0.00043 0.00024 0.00006 0.00033 0.00014 -0.00015 -0.00031 -0.00017 -0.00033 -0.00050 -0.00066 -0.00017 -0.00033 -0.00020 -0.00036 -0.00052 -0.00068 0.00022 0.00039 0.00038 0.00056 -0.00054 0.00009 -0.00100 -0.00070 -0.00007 -0.00117 -0.00056 0.00007 -0.00103 -0.00073 -0.00010 -0.00120 0.00070 0.00071 -0.00013 -0.00013 0.00020 0.00019 -0.00001 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00019 -0.00011 -0.00011 0.00011 -0.00006 0.00011 -0.00006 -0.00008 -0.00014 0.00014 0.00014 -0.00014 0.00012 -0.00014 -0.00017 0.00000 0.00008 0.00007 0.00010 -0.00014 -0.00017 0.00001 0.00008 0.00007 0.00010 0.00008 0.00004 -0.00011 0.00008 0.00004 -0.00011 -0.00027 -0.00002 -0.00007 0.00026 0.00018 -0.00013 -0.00027 -0.00002 -0.00007 0.00026 0.00018 -0.00013 0.00021 0.00027 0.00023 0.00011 0.00016 0.00013 0.00004 0.00009 0.00005 0.00017 0.00022 0.00019 0.00027 0.00033 0.00029 0.00010 0.00015 0.00011 -0.00019 -0.00009 -0.00044 -0.00033 -0.00014 -0.00004 -0.00024 -0.00014 -0.00049 -0.00039 -0.00019 -0.00009 0.00031 0.00020 0.00019 0.00008 -0.00054 -0.00050 -0.00070 -0.00042 -0.00038 -0.00058 -0.00056 -0.00052 -0.00071 -0.00045 -0.00041 -0.00061 0.00113 0.00113 -0.00060 -0.00060 -0.00013 -0.00013 -0.00006 0.00000 -0.00003 -0.00006 0.00000 -0.00003 0.00007 -0.00042 -0.00042 -0.00003 -0.00010 -0.00003 -0.00010 -0.00005 -0.00027 0.00024 0.00024 -0.00027 0.00016 -0.00012 -0.00008 0.00031 -0.00020 0.00001 0.00010 -0.00013 -0.00008 0.00032 -0.00019 0.00001 0.00010 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00004 -0.00068 -0.00069 0.00033 0.00043 0.00046 -0.00004 -0.00068 -0.00069 0.00033 0.00043 0.00046 0.00035 0.00067 0.00045 0.00025 0.00057 0.00035 0.00007 0.00040 0.00017 0.00034 0.00066 0.00044 0.00044 0.00076 0.00053 0.00016 0.00048 0.00026 -0.00034 -0.00039 -0.00061 -0.00066 -0.00064 -0.00069 -0.00041 -0.00047 -0.00069 -0.00074 -0.00072 -0.00078 0.00053 0.00059 0.00058 0.00064 -0.00108 -0.00041 -0.00170 -0.00113 -0.00045 -0.00175 -0.00112 -0.00045 -0.00174 -0.00118 -0.00051 -0.00181 3.89067 3.89068 3.08476 3.08476 3.67881 3.67882 2.85061 2.08283 2.08269 2.85061 2.08283 2.08269 2.60187 2.82401 2.82400 2.07742 2.07435 2.07742 2.07435 2.12247 1.91829 1.90834 1.90835 1.91830 1.62268 1.82992 1.84746 1.83391 1.99060 1.99706 1.94660 1.82992 1.84744 1.83393 1.99062 1.99704 1.94660 2.07062 2.04670 2.16582 2.07061 2.04672 2.16581 1.93473 1.80202 1.82733 1.96719 1.99363 1.92423 1.93475 1.80202 1.82733 1.96719 1.99362 1.92423 1.96259 -0.14758 -2.20950 -1.94903 2.22399 0.16207 0.01116 -2.09901 2.12227 -1.94864 2.22437 0.16246 1.96298 -0.14719 -2.20911 0.01154 -2.09864 2.12264 -0.03616 3.09620 1.97667 -1.17416 -2.03588 1.09648 -0.03645 3.09579 1.97635 -1.17459 -2.03619 1.09606 0.05128 -3.08027 -3.08040 0.07123 1.43764 -0.57242 -2.78645 -1.71374 2.55939 0.34536 1.43758 -0.57248 -2.78650 -1.71392 2.55921 0.34519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000046 0.002658 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.041602e-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 1 2 3 3 3 3 6 6 6 7 7 7 8 8 9 10 10 11 11 10 11 4 5 6 7 8 12 13 9 14 15 9 10 11 16 17 18 19 2.0583 2.0583 1.6327 1.6327 1.9468 1.9468 1.5085 1.1022 1.1021 1.5085 1.1022 1.1021 1.3768 1.4946 1.4946 1.0993 1.0978 1.0993 1.0978 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-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|-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 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 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 9 9 14 6 6 9 7 7 8 1 1 1 8 8 16 2 2 2 9 9 18 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 9 10 10 8 11 11 8 16 17 16 17 17 9 18 19 18 19 19 121.6119 109.9252 109.3257 109.3264 109.9257 92.9637 104.8541 105.8563 105.0575 114.064 114.4225 111.5261 104.854 105.8551 105.0582 114.0651 114.4217 111.5262 118.6358 117.2675 124.0945 118.6354 117.268 124.0943 110.8538 103.2874 104.7377 112.6933 114.2016 110.2238 110.8549 103.2867 104.738 112.693 114.2012 110.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 12 12 13 13 3 3 14 14 15 15 6 6 10 10 6 6 6 9 9 9 7 7 7 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 1 16 17 1 16 17 2 18 19 2 18 112.4279 -8.4943 -126.6203 -111.6855 127.3923 9.2662 0.6353 -120.2869 121.5871 -111.6681 127.4091 9.2831 112.4456 -8.4772 -126.6031 0.6521 -120.2707 121.6034 -2.0521 177.4216 113.2897 -67.2366 -116.6103 62.8634 -2.0652 177.4025 113.2756 -67.2567 -116.6239 62.8438 2.9079 -176.5207 -176.5272 4.0442 82.4324 -32.7741 -159.5545 -98.1254 146.6681 19.8876 82.4314 -32.7749 -159.5547 -98.1328 146.6609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.9359999999999 AuxInfo=1/0/N:10,11,6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:19BrBrSO1O1CCC3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s8;s2s9;s6;s6;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.953606 0.000000 5.111660 5.111604 0.000000 5.512106 6.255602 1.444463 0.000000 6.255592 5.511937 1.444462 2.491036 0.000000 3.758186 4.840488 1.781132 2.644327 2.639858 0.000000 4.840490 3.758181 1.781133 2.639859 2.644329 2.674009 0.000000 2.845256 3.567247 2.608001 3.551239 3.540287 1.494403 2.421030 0.000000 3.567246 2.845255 2.608001 3.540344 3.551184 2.421030 1.494404 1.357072 0.000000 1.969600 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-0.13524 0.24341 0.18683 0.29127 0.37023 0.15401 0.18794 0.67043 -0.41051 0.25822 -0.18041 0.20795 -0.23495 -0.01797 0.17720 -0.00331 0.15739 -0.22599 -0.36511 0.17796 -0.69931 0.55396 -1.17908 -1.56871 -0.33040 0.84702 0.84388 -0.49445 -1.45615 1.36382 0.40750 0.51537 1.26881 -0.31638 0.05983 -0.01744 -0.01812 0.05368 0.07576 0.00496 0.02131 -0.07031 -0.05940 -0.09194 -0.08626 0.05019 -0.07414 -0.01280 0.00865 0.00192 -0.01338 -0.00002 -0.00002 0.00001 0.00000 -0.00025 -0.00026 0.00005 0.00003 -0.00012 -0.00028 -0.00009 -0.00007 0.00002 0.00049 -0.00039 0.02309 -0.03680 0.03832 0.00296 -0.02490 -0.06891 0.07958 0.03776 -0.08756 0.00019 0.03320 -0.02457 -0.12892 -0.05003 -0.05481 0.12955 0.07846 -0.08411 -0.07184 0.06084 0.01046 -0.04341 -0.00174 -0.06218 -0.02976 0.01807 0.06894 -0.04178 -0.03597 -0.00285 0.02654 0.01981 -0.05110 -0.03190 -0.02757 -0.00379 0.02875 -0.03897 0.01778 -0.00261 0.00398 -0.01616 -0.00773 -0.02040 0.00848 0.02768 -0.08047 -0.04836 0.07321 -0.03776 -0.06162 -0.01646 0.08456 0.06048 -0.00208 -0.00551 0.04025 0.00715 0.01300 -0.04525 -0.09079 -0.00965 -0.02430 -0.00215 0.07493 -0.00656 -0.01184 -0.05073 0.07533 0.00333 0.02305 0.00579 -0.00343 0.05348 0.03240 -0.00150 0.01240 0.04719 -0.11902 0.04963 -0.10154 -0.02729 -0.16273 0.01570 -0.05802 -0.01479 -0.06606 -0.04566 0.01872 -0.01460 0.17128 -0.10910 0.25802 0.19919 -0.10881 0.45388 0.49993 -0.33625 -0.52418 0.51325 -0.70094 -0.30127 -0.67416 -0.00685 0.06251 0.02256 0.01210 -0.00360 0.01230 0.13455 -0.06949 0.01981 0.01712 0.00089 0.00602 -0.00268 0.00163 0.00238 0.00216 -0.00050 0.00477 0.00010 0.00021 -0.00010 -0.00187 0.00274 0.00050 -0.00112 -0.00001 0.00058 0.00139 0.00070 0.00017 -0.00030 -0.00306 0.00407 -0.01941 0.01067 -0.00328 0.00085 -0.00214 -0.00973 0.01656 -0.00671 -0.02340 -0.00308 0.01851 -0.01959 -0.04684 -0.01479 -0.02865 0.05242 0.05478 -0.07501 -0.03538 0.02775 0.02923 0.00201 -0.00727 -0.13627 -0.05721 0.02117 0.09263 -0.04795 -0.03809 0.00173 0.07133 0.01187 -0.22443 -0.10208 -0.16160 0.18304 0.19433 -0.16284 0.17520 0.02223 0.09174 -0.10188 -0.17355 -0.16156 0.11798 0.98044 -0.91805 -0.47089 0.80112 -0.07644 -0.69145 -0.30123 1.20854 0.99347 -0.08556 0.33714 0.79840 0.40740 0.36796 -0.62670 -0.82275 -0.62885 0.75791 0.45861 0.71507 0.50822 -0.35668 -0.55822 -0.13740 0.06547 0.34500 -0.34371 0.02912 0.11720 0.46110 -0.34676 -0.00338 -0.18084 -0.37461 0.00070 -0.21236 -0.11975 -0.40050 0.04349 -0.07074 0.01464 0.21258 0.02088 0.07818 0.31164 -0.88651 0.72472 -0.95311 -1.06147 -0.06541 -0.90319 -1.21635 0.54722 1.20327 -1.34624 0.95013 0.31832 0.89400 0.00621 -0.25035 -0.10551 -0.02893 0.04066 -0.07515 -0.50433 0.46672 -0.08332 -0.07864 -0.05668 -0.08560 0.05815 -0.04235 -0.05967 -0.01824 0.00606 -0.02152 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21472 0.77290 1.30680 1.22104 1.12744 0.49584 0.41363 0.34017 0.02663 0.02314 0.02122 1.21472 0.77290 1.30713 1.22076 1.12739 0.49610 0.41341 0.34013 0.02663 0.02313 0.02122 0.74090 1.22758 0.97449 1.00716 1.15341 0.40864 1.80011 1.80014 1.80064 0.20827 0.20816 0.20742 0.74867 0.75452 0.76071 0.40014 0.40267 0.25265 1.13252 0.85908 0.95482 1.02768 1.15754 1.17882 1.07912 0.40526 0.42878 0.35635 1.13252 0.85908 0.95482 1.02768 1.15734 1.17900 1.07913 0.40510 0.42892 0.35636 1.17410 0.81406 0.71324 0.82432 0.86881 0.92860 0.95709 0.04911 0.17333 0.24086 1.17410 0.81406 0.71324 0.82432 0.86889 0.92851 0.95709 0.04917 0.17327 0.24084 1.17437 0.81399 0.75326 0.33905 0.87866 0.87910 0.83338 -0.17573 -0.00328 0.12232 1.17437 0.81399 0.75326 0.33905 0.87865 0.87911 0.83338 -0.17575 -0.00328 0.12235 1.17433 0.81412 0.71348 0.93920 0.90847 0.89084 0.84180 0.18583 0.23962 0.17893 1.17433 0.81412 0.71348 0.93920 0.90872 0.89060 0.84178 0.18618 0.23926 0.17893 0.49420 0.20061 0.49687 0.20459 0.49420 0.20061 0.49687 0.20459 0.50703 0.19465 0.50210 0.18309 0.50703 0.19465 0.50210 0.18309 4.1372 -0.0029 -0.0001 4.1372 -114.5091 -92.9372 -89.6769 0.0156 -0.0049 -10.5067 -15.4680 6.1039 9.3641 0.0156 -0.0049 -10.5067 -53.4813 0.0553 -0.0553 -50.5505 -0.0569 -0.0078 -13.5424 -0.0141 -0.0363 10.8825 -2624.8501 -1502.0346 -369.2992 0.3879 -0.0099 0.3660 -51.0675 0.0216 -71.6773 -686.4619 -478.1975 -282.6217 -45.2884 0.0539 0.1432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9359999999999 AuxInfo=1/0/N:10,11,6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:19BrBrSO1O1CCC3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s8;s2s9;s6;s6;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.682422 0.000000 5.256216 5.256460 0.000000 5.681351 6.511181 1.632706 0.000000 6.511186 5.682006 1.632706 2.850615 0.000000 3.651787 5.078416 1.946807 2.936368 2.925692 0.000000 5.078289 3.651802 1.946813 2.925683 2.936380 2.823483 0.000000 2.942883 3.822936 2.751618 3.813363 3.797256 1.508510 2.482319 0.000000 3.822845 2.942900 2.751620 3.797079 3.813540 2.482323 1.508510 1.376815 0.000000 2.058258 4.137044 4.189223 5.166156 5.115514 2.564257 3.896883 1.494622 2.537040 0.000000 4.136878 2.058259 4.189215 5.115215 5.166428 3.896878 2.564260 2.537034 1.494618 3.053706 0.000000 3.383791 5.969874 2.485440 2.850534 3.640941 1.102185 3.535425 2.201440 3.207400 2.954145 4.541127 0.000000 4.258725 5.414241 2.473777 3.635845 2.821684 1.102131 3.539334 2.205701 3.230965 2.927936 4.591362 1.822347 0.000000 5.969757 3.383951 2.485427 3.641023 2.850503 3.535270 1.102183 3.207321 2.201451 4.541105 2.954311 4.396008 4.001455 0.000000 5.414142 4.258503 2.473793 2.821713 3.635756 3.539481 1.102130 3.231033 2.205692 4.591392 2.927792 4.001834 4.397776 1.822347 0.000000 2.546583 4.838903 4.533860 5.579106 5.223746 2.711285 4.603349 2.170313 3.391155 1.099341 4.045452 3.068725 2.674195 5.158339 5.400425 0.000000 2.567310 3.487722 4.909666 5.972527 5.755494 3.501965 4.224497 2.187278 2.744896 1.097754 2.715722 4.002825 3.822523 4.723932 4.911885 1.802213 0.000000 4.838627 2.546574 4.533774 5.223339 5.579272 4.603309 2.711289 3.391124 2.170305 4.045410 1.099341 5.158351 5.400351 3.068994 2.673981 5.073538 3.753706 0.000000 3.487537 2.567314 4.909606 5.755090 5.972768 4.224461 3.501963 2.744866 2.187269 2.715673 1.097753 4.723882 4.911870 4.002958 3.822424 3.753680 2.163695 1.802211 0.000000 0.3940583 0.3393874 0.1974757 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= 135 135 135 135 135 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3570 NPrTT= 16877 LenC2= 3452 LenP2D= 11743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 1.68D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -807.445436694362 -807.414120117885 0.031316576477 -807.781388677273 -0.367268559388 -807.802680879513 -0.021292202240 -807.881486873915 -0.078805994403 -807.884237671460 -0.002750797545 -807.884500335519 -0.000262664059 -807.884514960300 -0.000014624781 -807.884515077443 -0.000000117143 -807.884515108433 -0.000000030990 -807.884515108321 0.000000000111 -807.884515109123 -0.000000000802 -807.884515109142 -0.000000000019 -807.884515109146 -0.000000000005 -807.884515109 14 7.889438755206e+02 -3.305745893857e+03 1.001555693596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759902. IVT= 75708 IEndB= 75708 NGot= 939524096 MDV= 896049803 LenX= 896049803 LenY= 896030866 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.62768646e+00 -1.14218770e-03 -4.95889464e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010324996 0.015251929 0.014321899 0.010300724 -0.015267492 -0.014324178 0.109765179 -0.000073670 -0.000001021 -0.098200418 0.090599947 0.145788235 -0.098340912 -0.090463240 -0.145782708 0.038340305 0.047623927 -0.027462351 0.038275659 -0.047677571 0.027461275 0.001864905 0.004516021 -0.004772830 0.001860161 -0.004519482 0.004771376 0.005170091 -0.010360721 -0.023093145 0.005188944 0.010355652 0.023091894 -0.004511480 -0.006766785 0.005476296 -0.004390931 -0.008345747 0.002561569 -0.004502196 0.006772940 -0.005476901 -0.004378936 0.008351127 -0.002561642 -0.000452166 -0.000932618 0.004467090 -0.002928125 0.002932278 0.004233040 -0.000452567 0.000932265 -0.004465984 -0.002933232 -0.002928760 -0.004231913 0.145788235 0.042355675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.968647716538 -807.968790052642 -0.000142336104 -807.968790354739 -0.000000302096 -807.968791162555 -0.000000807816 -807.968791521363 -0.000000358808 -807.968791593017 -0.000000071655 -807.968791594493 -0.000000001475 -807.968791594905 -0.000000000412 -807.968791595122 -0.000000000218 -807.968791595132 -0.000000000010 -807.968791595 10 7.873248656640e+02 -3.232424440661e+03 9.662082699356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759902. IVT= 75708 IEndB= 75708 NGot= 939524096 MDV= 896049803 LenX= 896049803 LenY= 896030866 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= 9316 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 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 -88.298848 -18.771172 -18.771171 -9.994031 -9.994021 -9.986324 -9.985903 -9.974875 -9.974868 -7.891419 -5.911229 -5.909598 -5.908234 -0.975074 -0.883524 -0.840104 -0.783440 -0.769161 -0.728359 -0.712523 -0.661206 -0.629001 -0.593646 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2.562454 2.742131 2.505497 3.086641 3.096631 3.043406 3.136654 3.220796 2.643174 3.063936 2.733453 2.678254 2.705878 2.694793 2.558337 3.058947 2.596992 4.949148 4.698811 13.882446 13.886165 13.804039 2.973548 3.179091 29.625768 57.406499 57.401316 57.382626 57.398511 57.396447 57.393959 105.858483 105.856816 495.306046 7.873248656640D+02 PT875S 2018-04-26T03:44:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br S O O C C C C C C H H H H H H H H 0.036473 0.036474 1.143710 -0.579967 -0.579962 -0.743496 -0.743495 0.384882 0.384881 -0.886608 -0.886609 0.305189 0.298542 0.305188 0.298542 0.298318 0.314809 0.298319 0.314808 0.00000 -9.98632 -9.98590 -9.97488 -9.97487 -7.89142 -5.91123 -5.90960 -5.90823 -0.97507 -0.88352 -0.84010 -0.78344 -0.76916 -0.72836 -0.71252 -0.66121 -0.62900 -0.59365 -0.52625 -0.48291 -0.47465 -0.46987 -0.43869 -0.43479 -0.41603 -0.41513 -0.40296 -0.39360 -0.39059 -0.37981 -0.37814 -0.28036 -0.27232 -0.27034 -0.26715 -0.26154 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4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21669 0.77087 1.33105 1.12257 1.18555 0.54134 0.35020 0.40606 0.02659 0.02548 0.02246 1.21669 0.77087 1.33130 1.12228 1.18559 0.54153 0.34998 0.40609 0.02660 0.02548 0.02246 0.74104 1.22737 0.97758 1.00586 1.14110 0.58829 1.79704 1.79763 1.79681 0.20935 0.20951 0.20833 0.69771 0.70448 0.70628 0.45292 0.47218 0.31058 1.13289 0.85891 0.97981 1.02190 1.14521 1.14772 0.96056 0.45489 0.46916 0.37099 1.13289 0.85891 0.97981 1.02190 1.14481 1.14799 0.96069 0.45466 0.46931 0.37107 1.17431 0.81404 0.71920 0.83076 0.81619 0.89289 0.94737 0.05946 0.18156 0.24789 1.17431 0.81404 0.71920 0.83075 0.81638 0.89266 0.94741 0.05950 0.18149 0.24792 1.17443 0.81401 0.75638 0.37209 0.87414 0.87639 0.81426 -0.17064 0.00678 0.11087 1.17443 0.81401 0.75638 0.37209 0.87415 0.87639 0.81426 -0.17065 0.00679 0.11085 1.17441 0.81411 0.72082 0.91232 0.91800 0.83082 0.85625 0.18315 0.21626 0.22665 1.17441 0.81411 0.72081 0.91233 0.91822 0.83058 0.85628 0.18341 0.21597 0.22667 0.49860 0.18922 0.50056 0.20109 0.49860 0.18921 0.50056 0.20110 0.50761 0.18822 0.50934 0.17730 0.50761 0.18822 0.50934 0.17730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br S O O C C C C C C H H H H H H H H 0.001139 0.001132 0.955968 -0.542025 -0.542032 -0.683656 -0.683652 0.371288 0.371311 -0.852786 -0.852783 0.312183 0.298342 0.312190 0.298331 0.304169 0.313356 0.304170 0.313356 0.00000 1.83312867e+00 -1.40825365e-03 -4.70253924e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6593 -0.0036 -0.0012 4.6593 -115.0426 -96.0151 -91.3813 0.0154 -0.0037 -9.9592 -14.2296 4.7979 9.4317 0.0154 -0.0037 -9.9592 -19.4167 0.0491 -0.0812 -49.4828 -0.0779 -0.0173 -6.9198 -0.0216 -0.0454 10.0561 -2642.6236 -1904.2558 -373.4211 0.2797 -0.0567 0.2863 -27.2430 0.0282 -77.7971 -762.6190 -496.5239 -351.3651 -52.9225 0.0779 0.1327 0 -807.9687916 7.04E-9 8.692E-5 -10.5793837,3.5671293,7.0122544,0.0114457,-0.0027823,-7.4044502 C01 [X(C6H8Br2O2S1)] 1.8331287 -0.0014083 -0.0004703 @ 0.000028115 0.000069014 0.000055781 0.000028205 -0.000069005 -0.000055667 -0.000226990 -0.000000248 -0.000000437 0.000119680 -0.000091573 -0.000209333 0.000119608 0.000091465 0.000209384 0.000043387 0.000045108 -0.000025402 0.000042889 -0.000045044 0.000025368 0.000015198 0.000092647 0.000002568 0.000015039 -0.000093023 -0.000002508 -0.000138449 -0.000246657 -0.000112995 -0.000138239 0.000247679 0.000114033 0.000003218 -0.000008087 0.000022917 0.000012861 0.000003290 0.000007331 0.000003181 0.000008530 -0.000023768 0.000012945 -0.000004416 -0.000007468 0.000014107 0.000044363 0.000027053 0.000015577 0.000049174 0.000038445 0.000014045 -0.000043991 -0.000026654 0.000015622 -0.000049226 -0.000038648 295.9359999999999 AuxInfo=1/0/N:10,11,6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:19BrBrSO1O1CCC3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s8;s2s9;s6;s6;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000275340 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8Br2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.9359999999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:19BrBrSO1O1CCC3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s8;s2s9;s6;s6;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2381.inp" -scrdir="/scratch/" chk=000275340-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 000275340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000351 0.000093 0.034311 0.013716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.9225595013 136 298 136 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9359999999999 AuxInfo=1/0/N:10,11,6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:19BrBrSO1O1CCC3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s8;s2s9;s6;s6;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.682422 0.000000 5.256216 5.256460 0.000000 5.681351 6.511180 1.632705 0.000000 6.511186 5.682005 1.632706 2.850614 0.000000 3.651787 5.078416 1.946807 2.936367 2.925692 0.000000 5.078289 3.651801 1.946813 2.925683 2.936380 2.823483 0.000000 2.942883 3.822937 2.751617 3.813363 3.797255 1.508510 2.482319 0.000000 3.822846 2.942901 2.751619 3.797078 3.813539 2.482323 1.508509 1.376816 0.000000 2.058258 4.137043 4.189222 5.166156 5.115514 2.564258 3.896882 1.494622 2.537040 0.000000 4.136878 2.058258 4.189215 5.115215 5.166428 3.896878 2.564260 2.537035 1.494619 3.053706 0.000000 3.383791 5.969874 2.485440 2.850534 3.640940 1.102185 3.535425 2.201439 3.207400 2.954146 4.541127 0.000000 4.258725 5.414240 2.473776 3.635844 2.821683 1.102130 3.539333 2.205700 3.230964 2.927937 4.591361 1.822347 0.000000 5.969757 3.383951 2.485427 3.641023 2.850502 3.535270 1.102183 3.207321 2.201451 4.541104 2.954311 4.396009 4.001455 0.000000 5.414142 4.258503 2.473792 2.821712 3.635756 3.539481 1.102130 3.231033 2.205691 4.591392 2.927792 4.001833 4.397775 1.822347 0.000000 2.546583 4.838902 4.533860 5.579105 5.223745 2.711285 4.603349 2.170312 3.391155 1.099341 4.045452 3.068725 2.674196 5.158339 5.400425 0.000000 2.567309 3.487722 4.909666 5.972527 5.755494 3.501966 4.224497 2.187279 2.744897 1.097754 2.715722 4.002825 3.822524 4.723932 4.911885 1.802213 0.000000 4.838627 2.546575 4.533774 5.223339 5.579272 4.603309 2.711289 3.391124 2.170305 4.045410 1.099341 5.158351 5.400351 3.068994 2.673981 5.073538 3.753706 0.000000 3.487537 2.567313 4.909606 5.755090 5.972768 4.224461 3.501962 2.744866 2.187270 2.715673 1.097753 4.723882 4.911870 4.002957 3.822423 3.753679 2.163695 1.802211 0.000000 C6H8Br2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9359999999999 AuxInfo=1/0/N:10,11,6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:19BrBrSO1O1CCC3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s8;s2s9;s6;s6;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.3940583 0.3393875 0.1974758 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= 3570 NPrTT= 16877 LenC2= 3452 LenP2D= 11743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 1.68D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -807.497013301587 -806.545855560925 0.951157740662 -807.267340127689 -0.721484566764 -807.562591734279 -0.295251606591 -807.917689183779 -0.355097449500 -807.963416308452 -0.045727124673 -807.967415201956 -0.003998893504 -807.968768097966 -0.001352896010 -807.968777866527 -0.000009768561 -807.968788782619 -0.000010916092 -807.968797476564 -0.000008693945 -807.968797669981 -0.000000193417 -807.968797701237 -0.000000031256 -807.968797702684 -0.000000001447 -807.968797703028 -0.000000000344 -807.968797703067 -0.000000000038 -807.968797703069 -0.000000000003 -807.968797703 17 7.873249488470e+02 -3.232424515270e+03 9.662082092184e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760122. IVT= 75928 IEndB= 75928 NGot= 939524096 MDV= 896049583 LenX= 896049583 LenY= 896030646 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523766 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690078. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 6.83D-15 1.67D-09 XBig12= 4.16D+02 1.15D+01. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.83D-15 1.67D-09 XBig12= 1.71D+02 3.56D+00. 57 vectors produced by pass 2 Test12= 6.83D-15 1.67D-09 XBig12= 4.29D-01 1.37D-01. 57 vectors produced by pass 3 Test12= 6.83D-15 1.67D-09 XBig12= 5.95D-04 5.48D-03. 45 vectors produced by pass 4 Test12= 6.83D-15 1.67D-09 XBig12= 1.24D-07 4.91D-05. 8 vectors produced by pass 5 Test12= 6.83D-15 1.67D-09 XBig12= 1.42D-11 5.63D-07. 2 vectors produced by pass 6 Test12= 6.83D-15 1.67D-09 XBig12= 1.56D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.652 0.007 129.933 9.085 0.009 96.918 339.807 0.061 217.799 37.689 0.025 225.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710S 2018-04-26T03:48:12.000+02:00 -88.29885 -18.77117 -18.77117 -9.99403 -9.99402 -9.98631 -9.98589 -9.97488 -9.97487 -7.89142 -5.91123 -5.90960 -5.90824 -0.97508 -0.88353 -0.84010 -0.78344 -0.76917 -0.72836 -0.71252 -0.66121 -0.62900 -0.59365 -0.52625 -0.48291 -0.47465 -0.46987 -0.43870 -0.43479 -0.41603 -0.41513 -0.40296 -0.39360 -0.39060 -0.37981 -0.37814 -0.28037 -0.27232 -0.27035 -0.26716 -0.26154 -0.25532 -0.24666 -0.24330 -0.24258 -0.13463 -0.09117 -0.08166 -0.05291 -0.04181 -0.02854 -0.00292 0.01233 0.02034 0.03236 0.03933 0.04007 0.04296 0.07879 0.09147 0.09960 0.10882 0.11221 0.11877 0.12800 0.14275 0.16616 0.16715 0.17550 0.18741 0.22692 0.24141 0.26308 0.26575 0.27730 0.29184 0.30127 0.30211 0.32908 0.33416 0.35556 0.37753 0.38814 0.39423 0.41582 0.42112 0.42352 0.43129 0.44062 0.45121 0.47369 0.48783 0.48928 0.49699 0.50717 0.53982 0.58923 0.62449 0.63704 0.71561 0.72596 0.72857 0.75102 0.76743 0.78308 0.86819 0.88394 0.92517 0.93255 0.94812 1.03022 1.05930 1.07327 1.08698 1.10335 1.14187 1.14457 1.23078 1.23344 1.32554 1.46694 5.06321 5.08324 5.10012 5.76608 6.75390 7.31987 22.30272 22.52658 22.55601 22.56643 22.57281 22.67335 41.40028 41.41860 191.54550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br S O O C C C C C C H H H H H H H H 0.001102 0.001095 0.956087 -0.542065 -0.542072 -0.683660 -0.683657 0.371231 0.371255 -0.852695 -0.852692 0.312191 0.298335 0.312199 0.298324 0.304153 0.313359 0.304153 0.313359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br S O O C C C C C C 0.001102 0.001095 0.956087 -0.542065 -0.542072 -0.073135 -0.073135 0.371231 0.371255 -0.235184 -0.235179 0.00000 1.05450845e-03 -1.83294877e+00 3.39595677e-04 1.62652081e+02 6.84983577e-03 1.29933222e+02 9.08506991e+00 8.66760438e-03 9.69176583e+01 -27.5353 -5.1279 0.0014 0.0016 0.0016 4.9320 5.2839 26.0740 45.7492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.4091 26.0400 45.7357 64.1163 93.3746 133.9185 217.4143 234.0344 249.1574 263.1427 320.7852 331.6934 393.8513 430.1917 469.4482 518.7969 558.4086 596.9754 644.0419 684.4863 739.4504 807.4676 821.3951 857.1936 873.8767 885.6333 953.7254 1009.6268 1090.6729 1092.3187 1107.8382 1127.3613 1185.6975 1197.0536 1212.3811 1215.8045 1241.1514 1319.2527 1407.7900 1409.7012 1449.7712 1486.7762 1631.3609 3033.9543 3034.7272 3073.2947 3076.3812 3119.2431 3119.5549 3153.8990 3159.2248 7.6882 19.3186 4.7178 6.7486 7.8630 16.5035 3.3639 5.0139 3.2865 6.4326 4.6534 2.6136 3.6740 8.6895 6.0024 4.6883 4.9897 4.7730 3.5519 6.0471 3.7684 16.1975 1.9865 1.6395 1.3913 1.5262 4.5476 1.8783 1.1530 1.1918 1.1860 1.5490 1.5082 1.3929 1.1517 1.2108 2.4742 4.0618 1.1139 1.0954 1.1433 1.1047 7.3500 1.0552 1.0558 1.0578 1.0585 1.1094 1.1091 1.1109 1.1091 0.0034 0.0077 0.0058 0.0163 0.0404 0.1744 0.0937 0.1618 0.1202 0.2624 0.2821 0.1694 0.3358 0.9475 0.7794 0.7435 0.9167 1.0022 0.8680 1.6693 1.2140 6.2223 0.7897 0.7098 0.6260 0.7053 2.4372 1.1280 0.8081 0.8378 0.8576 1.1599 1.2493 1.1760 0.9974 1.0545 2.2456 4.1651 1.3007 1.2826 1.4159 1.4387 11.5249 5.7225 5.7287 5.8868 5.9021 6.3597 6.3591 6.5108 6.5219 7.3104 0.4728 6.3374 0.5988 3.5818 0.5030 0.3288 3.0990 3.3457 12.3577 23.5400 4.6591 12.2031 19.8880 3.3242 2.1416 82.8446 6.5035 7.7342 50.3459 2.6019 104.0559 6.1108 4.2894 2.5395 0.7790 72.1524 0.3822 0.0697 9.5551 2.3553 20.8870 9.3851 1.6672 69.4590 2.3286 4.9722 2.5732 14.7359 22.3975 12.8098 19.9398 30.6946 0.2031 0.9847 9.6620 1.8438 0.5974 0.0282 0.1210 3.0946 35 35 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 -0.08 0.04 -0.02 0.08 0.04 0.06 0.00 -0.01 0.17 0.29 0.11 0.17 -0.29 0.11 -0.10 0.02 -0.21 -0.10 -0.02 -0.21 -0.06 0.01 -0.11 -0.06 -0.01 -0.11 -0.01 0.03 -0.02 -0.01 -0.03 -0.02 -0.03 0.05 -0.39 -0.30 0.01 -0.19 -0.03 -0.05 -0.39 -0.30 -0.01 -0.19 0.01 0.08 -0.02 0.01 0.04 0.02 0.01 -0.08 -0.02 0.01 -0.04 0.02 0.27 -0.14 -0.03 -0.27 -0.14 0.03 0.00 0.15 0.00 -0.09 0.16 0.07 0.09 0.16 -0.07 0.06 0.15 0.09 -0.06 0.15 -0.09 0.03 0.16 0.04 -0.03 0.16 -0.04 0.11 0.14 0.09 -0.11 0.14 -0.09 0.03 0.15 0.17 0.15 0.15 0.08 -0.03 0.15 -0.17 -0.15 0.15 -0.08 0.01 0.17 0.04 0.21 0.20 0.21 -0.01 0.17 -0.04 -0.21 0.20 -0.21 -0.02 0.05 0.06 -0.02 -0.05 0.06 -0.05 0.00 0.00 -0.09 0.02 0.04 -0.09 -0.02 0.04 0.02 -0.10 -0.07 0.02 0.10 -0.07 0.09 -0.05 -0.13 0.09 0.05 -0.13 0.17 -0.10 -0.16 0.17 0.10 -0.16 0.01 -0.13 -0.07 0.00 -0.15 -0.06 0.01 0.13 -0.07 0.00 0.15 -0.06 0.34 -0.20 -0.08 0.16 -0.10 -0.36 0.34 0.20 -0.08 0.16 0.10 -0.36 0.02 0.07 -0.06 -0.02 0.07 0.06 0.00 -0.08 0.00 -0.23 -0.08 0.16 0.23 -0.08 -0.16 0.14 -0.07 0.18 -0.14 -0.07 -0.18 0.04 -0.07 0.05 -0.04 -0.07 -0.06 0.02 -0.07 0.02 -0.02 -0.07 -0.02 0.07 -0.04 0.38 0.34 -0.11 0.18 -0.07 -0.04 -0.38 -0.34 -0.11 -0.18 0.00 -0.11 0.02 -0.02 -0.10 -0.01 0.00 -0.11 -0.02 0.02 -0.10 0.01 0.09 0.11 -0.02 0.09 -0.11 -0.02 -0.15 0.00 -0.05 -0.12 0.15 0.03 -0.12 -0.15 0.03 -0.17 0.01 -0.11 -0.17 -0.01 -0.11 -0.01 0.01 0.10 -0.01 -0.01 0.10 -0.01 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