Gaussian 09 GINC-KIMIK2023 CBGUSER 000265031 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 414.8664999999998 0 1 AuxInfo=1/0/N:7,14,15,10,11,8,9,18,19,12,13,16,17,2,1,4,3,5,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s8;s3s9;s10;s11;s5s12;s6s13;s2s14s16;s4s15s17;s7;s7;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13834.inp" -scrdir="/scratch/" chk=000265031.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 000265031 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 79 79 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 0 0 0 0 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 17 12 18 13 19 16 24 25 17 26 27 8 9 20 21 10 12 11 13 11 14 15 16 17 18 22 19 23 18 19 1.888 1.8949 1.7167 1.7231 1.3751 1.0072 1.0077 1.3825 1.0041 1.0044 1.5078 1.5074 1.1105 1.1105 1.4334 1.378 1.4304 1.3798 1.4637 1.3893 1.3874 1.4257 1.428 1.3965 1.0912 1.3992 1.0907 1.4162 1.4183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 24 17 17 26 8 8 8 9 9 20 7 7 10 7 7 11 8 8 11 9 9 10 1 1 8 3 3 9 10 10 18 11 11 19 5 5 12 6 6 13 2 2 14 4 4 15 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 24 25 25 26 27 27 9 20 21 20 21 21 10 12 12 11 13 13 11 14 14 10 15 15 8 16 16 9 17 17 18 22 22 19 23 23 12 18 18 13 19 19 14 16 16 15 17 17 121.9566 122.0185 116.0248 121.3318 121.395 117.2722 102.6944 112.2397 112.2402 112.1858 112.1869 105.5029 110.4733 129.0343 120.4924 110.5791 128.6405 120.7804 108.0889 120.6689 131.2422 108.1643 120.2183 131.6174 122.7047 117.5308 119.7645 119.4563 120.2721 120.2717 118.3827 120.9374 120.6799 118.5337 121.2443 120.222 120.4368 121.1412 118.422 120.9357 121.7307 117.3336 121.3524 116.3782 122.2695 118.0448 119.093 122.8623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 24 24 25 25 26 26 27 27 9 9 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 1 1 8 8 3 3 9 9 10 10 22 22 11 11 23 23 5 5 12 12 6 6 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 12 18 12 18 13 19 13 19 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 1 16 1 16 10 15 10 15 3 17 3 17 9 15 9 15 18 22 18 22 19 23 19 23 5 18 5 18 6 19 6 19 2 16 2 16 4 17 4 17 2 14 2 14 4 15 4 15 -0.0406 179.968 -179.9678 0.0407 -0.2069 179.8303 -179.8325 0.2047 0.0004 -179.9994 -120.6828 59.3174 120.6851 -59.3146 -0.0004 179.998 120.7198 -59.2818 -120.7218 59.2766 -0.0002 -179.9995 179.9996 0.0003 0.0012 179.9996 -179.9985 -0.0002 0.0003 179.9993 -179.9983 0.0007 0.0008 179.9979 179.9991 -0.0039 0.0 -179.9989 179.9991 0.0002 -0.0005 179.9998 -179.9996 0.0008 -0.0006 -179.9998 179.9981 -0.001 0.007 179.9987 -179.9915 0.0002 0.0393 -179.9963 -179.9577 0.0067 179.9992 0.0006 -0.0012 -179.9998 -179.9988 0.0037 0.0004 -179.9971 -0.0075 179.9912 -179.9991 -0.0004 -0.0401 179.9574 179.9959 -0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 9316 NPrTT= 45541 LenC2= 8199 LenP2D= 26422. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 1.16D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00936 0.01353 0.01521 0.01588 0.01715 0.01777 0.01814 0.01854 0.01923 0.01924 0.01929 0.01966 0.01974 0.02002 0.02021 0.02021 0.02072 0.02092 0.02158 0.02175 0.02182 0.02185 0.04913 0.07132 0.08488 0.09280 0.13209 0.16000 0.16000 0.16000 0.16003 0.16035 0.17016 0.18680 0.20112 0.23539 0.23794 0.23860 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25111 0.25401 0.26086 0.29159 0.30597 0.30803 0.32550 0.32553 0.33562 0.34685 0.34753 0.35513 0.36295 0.38787 0.39987 0.41006 0.41958 0.43632 0.44511 0.45210 0.46388 0.46490 0.46555 0.46779 0.46935 0.47056 0.48513 0.48622 0.49289 0.50450 RFO step: Lambda=-8.42341305D-06. 1 2 3 0.00104806 0.00000120 0.00000000 0.00000091 0.00000039 0.00000039 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.72546 3.72707 3.46290 3.46257 2.61368 1.92206 1.92227 2.61460 1.92151 1.92190 2.87554 2.87354 2.09192 2.09192 2.70107 2.63681 2.70030 2.63331 2.77825 2.66587 2.66694 2.70904 2.70269 2.65504 2.06639 2.65174 2.06664 2.70690 2.70063 2.09637 2.09426 2.09255 2.09288 2.09098 2.09932 1.78827 1.95548 1.95548 1.95761 1.95761 1.85245 1.92522 2.26708 2.09089 1.92774 2.26653 2.08892 1.89309 2.09772 2.29237 1.89046 2.10005 2.29268 2.07884 2.07011 2.13423 2.09257 2.05572 2.13489 2.06856 2.12173 2.09289 2.06324 2.12834 2.09161 2.13116 2.13414 2.01788 2.13196 2.13266 2.01857 2.06247 2.06362 2.15709 2.07693 2.04554 2.16071 -0.00009 3.14152 -3.14152 0.00008 -0.00046 3.14121 -3.14125 0.00043 0.00000 3.14158 -2.10164 1.03995 2.10163 -1.03996 0.00001 -3.14158 2.10017 -1.04142 -2.10015 1.04144 0.00000 3.14157 -3.14159 -0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14155 3.14158 -0.00005 -0.00005 3.14158 3.14155 -0.00001 0.00001 -3.14154 -3.14157 0.00007 0.00002 -3.14157 3.14159 0.00000 0.00005 -3.14154 3.14159 0.00001 0.00004 -3.14157 -3.14156 0.00002 0.00018 -3.14149 -3.14145 0.00007 -3.14159 0.00000 0.00000 3.14159 -3.14155 0.00001 0.00004 -3.14159 -0.00004 3.14156 3.14157 -0.00002 -0.00018 3.14144 3.14149 -0.00007 -0.00047 -0.00049 0.00023 0.00004 -0.00041 -0.00016 -0.00013 -0.00064 -0.00019 -0.00021 -0.00027 -0.00024 0.00003 0.00003 0.00024 -0.00036 0.00031 -0.00052 -0.00007 -0.00028 -0.00003 0.00018 -0.00017 -0.00017 -0.00006 -0.00024 -0.00013 -0.00028 -0.00011 0.00010 0.00015 -0.00026 0.00001 0.00006 -0.00006 0.00011 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00018 -0.00018 -0.00004 0.00002 0.00002 -0.00008 -0.00009 0.00017 0.00028 -0.00009 -0.00018 -0.00040 -0.00012 0.00052 0.00002 -0.00009 0.00006 -0.00015 -0.00001 0.00016 0.00020 -0.00037 0.00017 0.00018 0.00035 -0.00053 0.00049 -0.00044 -0.00005 -0.00034 -0.00009 0.00043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00038 0.00206 0.00174 -0.00008 -0.00015 -0.00016 -0.00037 -0.00015 -0.00013 -0.00007 -0.00016 -0.00007 -0.00007 0.00000 -0.00026 0.00000 -0.00037 -0.00006 0.00009 0.00009 -0.00048 -0.00040 -0.00029 -0.00015 -0.00046 -0.00017 0.00011 -0.00004 -0.00033 -0.00034 0.00067 -0.00036 -0.00034 0.00070 -0.00005 -0.00003 -0.00003 -0.00016 -0.00016 0.00039 0.00008 0.00019 -0.00027 0.00004 0.00038 -0.00042 -0.00009 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00033 -0.00035 0.00068 -0.00055 -0.00055 0.00110 -0.00034 0.00023 0.00011 -0.00049 0.00010 0.00039 0.00030 0.00043 -0.00073 0.00080 0.00052 -0.00132 -0.00031 -0.00031 0.00062 -0.00038 -0.00073 0.00111 0.00002 0.00002 -0.00002 -0.00002 0.00011 0.00009 -0.00009 -0.00011 0.00000 0.00000 0.00023 0.00023 -0.00023 -0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00014 0.00014 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 0.00000 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 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00221 -0.00236 -0.00003 -0.00042 -0.00074 -0.00019 -0.00013 -0.00112 -0.00024 -0.00031 -0.00084 -0.00067 0.00014 0.00014 0.00063 -0.00046 0.00085 -0.00077 -0.00003 -0.00057 0.00005 0.00096 -0.00015 -0.00012 -0.00006 -0.00015 -0.00025 -0.00060 -0.00019 0.00081 0.00114 -0.00196 0.00022 0.00053 -0.00074 0.00050 0.00015 0.00015 -0.00002 -0.00002 -0.00071 -0.00012 -0.00022 0.00034 -0.00010 0.00059 -0.00049 -0.00001 -0.00002 0.00003 -0.00027 -0.00035 0.00062 0.00113 -0.00003 -0.00111 -0.00123 -0.00021 0.00144 0.00038 -0.00069 0.00031 -0.00020 -0.00031 0.00051 0.00072 -0.00182 0.00110 0.00030 0.00118 -0.00148 0.00212 -0.00143 -0.00069 -0.00109 0.00002 0.00108 0.00003 0.00002 -0.00002 -0.00003 0.00015 0.00011 -0.00009 -0.00013 0.00000 0.00000 -0.00035 -0.00035 0.00035 0.00035 0.00000 -0.00001 0.00047 0.00047 -0.00048 -0.00048 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00004 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 -0.00006 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00010 0.00008 0.00006 0.00004 -0.00180 -0.00198 0.00203 0.00132 -0.00082 -0.00035 -0.00029 -0.00149 -0.00039 -0.00044 -0.00091 -0.00083 0.00007 0.00007 0.00063 -0.00072 0.00086 -0.00114 -0.00009 -0.00048 0.00014 0.00048 -0.00055 -0.00041 -0.00021 -0.00061 -0.00042 -0.00049 -0.00023 0.00048 0.00080 -0.00129 -0.00014 0.00018 -0.00004 0.00046 0.00012 0.00012 -0.00018 -0.00018 -0.00032 -0.00004 -0.00002 0.00006 -0.00006 0.00097 -0.00091 -0.00010 0.00003 0.00007 -0.00026 -0.00034 0.00060 0.00080 -0.00037 -0.00043 -0.00178 -0.00076 0.00254 0.00004 -0.00046 0.00042 -0.00069 -0.00022 0.00090 0.00102 -0.00138 0.00037 0.00110 0.00169 -0.00279 0.00181 -0.00174 -0.00007 -0.00148 -0.00071 0.00219 0.00005 0.00004 -0.00004 -0.00005 0.00026 0.00021 -0.00019 -0.00024 0.00000 0.00000 -0.00012 -0.00012 0.00012 0.00012 0.00000 -0.00001 0.00033 0.00033 -0.00034 -0.00034 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00004 0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00012 -0.00007 -0.00010 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00001 0.00013 0.00010 0.00007 0.00005 3.72366 3.72509 3.46493 3.46389 2.61285 1.92172 1.92199 2.61311 1.92112 1.92146 2.87464 2.87270 2.09199 2.09199 2.70170 2.63609 2.70116 2.63217 2.77816 2.66539 2.66709 2.70952 2.70214 2.65463 2.06618 2.65113 2.06622 2.70641 2.70040 2.09686 2.09507 2.09126 2.09274 2.09117 2.09928 1.78872 1.95560 1.95560 1.95743 1.95743 1.85213 1.92518 2.26705 2.09095 1.92768 2.26750 2.08801 1.89299 2.09775 2.29244 1.89020 2.09971 2.29327 2.07964 2.06974 2.13380 2.09079 2.05497 2.13743 2.06860 2.12127 2.09331 2.06255 2.12812 2.09251 2.13218 2.13276 2.01825 2.13306 2.13435 2.01577 2.06428 2.06189 2.15702 2.07545 2.04483 2.16290 -0.00004 3.14156 -3.14156 0.00004 -0.00020 3.14142 -3.14143 0.00019 0.00000 3.14159 -2.10176 1.03983 2.10175 -1.03984 0.00000 -3.14159 2.10050 -1.04110 -2.10049 1.04111 0.00000 3.14159 -3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14158 -3.14158 0.00002 0.00001 -3.14158 3.14158 0.00000 0.00001 -3.14157 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00006 -3.14156 -3.14154 0.00002 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -0.00001 3.14158 3.14159 -0.00001 -0.00005 3.14154 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000636 0.000174 0.007643 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.231257e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 17 12 18 13 19 16 24 25 17 26 27 8 9 20 21 10 12 11 13 11 14 15 16 17 18 22 19 23 18 19 1.9714 1.9723 1.8325 1.8323 1.3831 1.0171 1.0172 1.3836 1.0168 1.017 1.5217 1.5206 1.107 1.107 1.4293 1.3953 1.4289 1.3935 1.4702 1.4107 1.4113 1.4336 1.4302 1.405 1.0935 1.4032 1.0936 1.4324 1.4291 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 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 16 16 24 17 17 26 8 8 8 9 9 20 7 7 10 7 7 11 8 8 11 9 9 10 1 1 8 3 3 9 10 10 18 11 11 19 5 5 12 6 6 13 2 2 14 4 4 15 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 24 25 25 26 27 27 9 20 21 20 21 21 10 12 12 11 13 13 11 14 14 10 15 15 8 16 16 9 17 17 18 22 22 19 23 23 12 18 18 13 19 19 14 16 16 15 17 17 120.1133 119.9925 119.8943 119.9134 119.8045 120.2821 102.4601 112.0407 112.0406 112.1629 112.163 106.1374 110.307 129.894 119.799 110.4513 129.8626 119.6861 108.4662 120.1906 131.3433 108.3154 120.324 131.3606 119.109 118.6088 122.2823 119.8955 117.7844 122.3202 118.5199 121.5662 119.9139 118.2148 121.9448 119.8404 122.1067 122.2773 115.616 122.1522 122.1924 115.6553 118.1708 118.2369 123.5923 118.9993 117.2011 123.7996 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 24 24 25 25 26 26 27 27 9 9 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 1 1 8 8 3 3 9 9 10 10 22 22 11 11 23 23 5 5 12 12 6 6 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 12 18 12 18 13 19 13 19 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 1 16 1 16 10 15 10 15 3 17 3 17 9 15 9 15 18 22 18 22 19 23 19 23 5 18 5 18 6 19 6 19 2 16 2 16 4 17 4 17 2 14 2 14 4 15 4 -0.005 179.9957 -179.9959 0.0048 -0.0266 179.9783 -179.9802 0.0247 -0.0002 179.9995 -120.4152 59.5846 120.4148 -59.5854 0.0004 -179.9995 120.3308 -59.6691 -120.3298 59.6703 0.0 179.999 -179.9998 -0.0008 -0.0003 -180.0 179.9995 -0.0002 -0.0005 179.9973 179.9994 -0.0028 -0.0027 179.9992 179.9974 -0.0007 0.0003 -179.9971 -179.9985 0.0041 0.001 -179.9988 179.9997 -0.0001 0.0028 -179.9967 180.0 0.0004 0.002 -179.9986 -179.9982 0.0011 0.0103 -179.9943 -179.9915 0.0039 -179.9996 0.0 0.0002 179.9998 -179.9975 0.0006 0.002 180.0002 -0.0021 179.9983 179.9986 -0.001 -0.0103 179.9915 179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 414.8664999999998 AuxInfo=1/0/N:7,14,15,10,11,8,9,18,19,12,13,16,17,2,1,4,3,5,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s8;s3s9;s10;s11;s5s12;s6s13;s2s14s16;s4s15s17;s7;s7;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640333 0.000000 6.200675 9.119555 0.000000 9.130513 8.480380 5.440142 0.000000 3.034594 3.014499 8.213123 9.432566 0.000000 8.415348 9.654620 3.018753 3.001377 9.674875 0.000000 3.373608 6.171155 3.181151 5.989242 5.033093 5.045252 0.000000 2.876572 4.677523 4.625510 6.308878 3.680875 6.043252 1.507829 0.000000 4.822510 6.500129 2.679677 4.498724 6.022989 3.699377 1.507396 2.354725 0.000000 4.212161 4.162544 5.000229 5.282236 4.188157 5.652687 2.416636 1.433402 2.343923 0.000000 5.200508 5.477621 4.019520 3.969158 5.627560 4.214086 2.415373 2.345233 1.430386 1.463749 0.000000 1.887994 4.163509 5.783252 7.618331 2.431039 7.410245 2.605652 1.377971 3.712626 2.440893 3.652847 0.000000 5.970098 7.814683 1.716727 4.021846 7.391666 2.445450 2.602610 3.713173 1.379794 3.655084 2.443328 5.047011 0.000000 4.728305 2.879950 6.380457 5.878514 3.716510 6.781347 3.731670 2.452828 3.709692 1.389303 2.598844 2.841278 4.972282 0.000000 6.579400 6.076068 4.551326 2.682156 6.757612 3.736940 3.725574 3.710657 2.443015 2.600921 1.387362 4.970537 2.834780 3.301067 0.000000 2.843505 2.824992 7.040464 8.066770 1.375123 8.333809 3.875040 2.425288 4.718777 2.813088 4.254487 1.425706 6.096713 2.463210 5.388447 0.000000 7.243325 8.281291 2.730937 2.712411 8.326642 1.382474 3.880548 4.732603 2.435073 4.272375 2.831659 6.108799 1.428014 5.404751 2.474480 6.975964 0.000000 4.166527 1.894861 7.257517 7.273070 2.431206 8.025987 4.276354 2.784268 4.680954 2.392644 3.812369 2.441354 6.029267 1.396457 4.672347 1.416184 6.643524 0.000000 7.455561 7.473635 4.024029 1.723094 8.004343 2.446475 4.268830 4.682006 2.775650 3.816676 2.395230 6.028210 2.431205 4.675208 1.399217 6.629229 1.418299 6.025400 0.000000 3.333247 6.725945 3.161821 6.549709 5.337796 5.343647 1.110478 2.184990 2.183941 3.189182 3.187452 2.982738 2.976802 4.434355 4.426839 4.306618 4.306918 4.859233 4.848670 0.000000 3.333198 6.725942 3.161780 6.549703 5.337725 5.343940 1.110474 2.184993 2.183951 3.189198 3.187473 2.982729 2.976788 4.434366 4.426854 4.306612 4.306937 4.859237 4.848672 1.767916 0.000000 5.819356 3.016702 6.914957 5.463758 4.596504 6.846892 4.579138 3.448780 4.249666 2.163250 2.919906 3.932479 5.361743 1.091202 3.146195 3.450022 5.514805 2.166990 4.539482 5.301131 5.301146 0.000000 7.119194 5.662417 5.641987 2.818319 6.832949 4.609483 4.579258 4.259288 3.441991 2.929708 2.164272 5.369420 3.925389 3.154223 1.090678 5.508348 3.455355 4.544847 2.164188 5.299880 5.299898 2.645716 0.000000 2.560325 4.008432 8.328077 10.085637 1.007230 10.065759 5.198361 4.024346 6.369407 4.803405 6.182304 2.657017 7.700502 4.547670 7.403986 2.090848 8.754915 3.353208 8.577507 5.377066 5.377147 5.494812 7.588752 0.000000 4.028750 2.542560 9.106831 9.913442 1.007695 10.398552 5.928352 4.511167 6.808440 4.793645 6.256819 3.356641 8.187213 4.056293 7.274464 2.091840 9.030942 2.665883 8.583855 6.267809 6.267884 4.766752 7.209467 1.708984 0.000000 8.507906 10.295913 2.605020 4.001476 10.054587 1.004104 5.199662 6.377234 4.033732 6.195623 4.818297 7.706884 2.664139 7.416799 4.557744 8.750790 2.088807 8.588199 3.359357 5.372756 5.372219 7.592604 5.499478 10.356284 10.838116 0.000000 9.305317 10.124535 4.018912 2.591740 10.388700 1.004435 5.932501 6.820086 4.519518 6.272266 4.809219 8.197106 3.362210 7.287796 4.068051 9.028247 2.089705 8.594946 2.674501 6.267255 6.266813 7.212984 4.769933 10.839846 11.061160 1.715049 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-0.03282 -0.06363 -0.10750 -0.01045 -0.00012 0.20215 0.01232 0.29134 -0.00108 -0.00761 0.30432 -0.02106 -0.00029 -0.53260 -0.08990 -0.28984 0.00472 0.00093 -0.23807 -0.09285 -0.02753 -0.14563 0.00223 -0.02089 0.04217 -0.00114 0.28516 -0.00348 0.00293 -0.09452 -0.28143 0.16298 0.03663 -0.46714 -0.38920 0.54854 -0.00300 -0.22063 0.00227 -0.67690 0.95936 0.12987 -1.05273 0.11563 1.65315 1.21721 -0.84084 0.18297 -0.61430 -0.20581 -0.30793 0.21455 -0.21103 0.69804 0.22532 1.00021 -0.86591 -0.03517 0.30839 -0.00103 0.25493 0.04377 -0.22265 0.24194 -0.30360 -0.14355 -0.17598 -0.31498 0.18991 0.09148 0.66323 0.36969 0.24459 0.00004 0.00059 -0.02733 0.01846 0.18701 0.13760 -0.07296 -0.08469 -0.09978 0.04591 -0.02553 0.00317 0.00350 -0.00497 -0.00207 -0.01466 -0.01809 0.00764 0.03168 0.01505 -0.00957 -0.00488 -0.02101 -0.02136 0.00097 -0.02930 -0.00032 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21169 0.80088 1.32201 1.00062 1.35887 0.47651 0.20825 0.54316 0.02472 0.01206 0.02445 1.21170 0.79520 1.16539 1.15198 1.36144 0.35251 0.32989 0.55174 0.01661 0.01681 0.02330 0.74381 1.22405 0.97443 1.00939 1.08794 0.91881 1.80164 1.78495 1.80252 0.22686 0.22812 0.22747 0.91504 0.70384 0.91940 0.89974 0.56343 0.95881 0.74381 1.22406 0.97433 1.00977 1.08497 0.92817 1.79503 1.79142 1.80270 0.22743 0.22775 0.22761 0.83061 0.78463 0.92000 0.77062 0.69975 0.96928 1.15900 0.83135 0.81257 0.75483 0.95540 1.00723 1.21023 0.17977 0.24635 0.55333 1.15898 0.83143 0.81098 0.74319 0.95219 1.00333 1.21903 0.18975 0.22566 0.56050 1.17418 0.81410 0.72060 0.68856 0.85607 0.91876 0.93848 0.19358 0.14791 0.26718 1.17432 0.81369 0.75194 0.37941 0.91656 0.90875 0.78375 -0.19384 -0.15461 0.17471 1.17431 0.81370 0.75061 0.36244 0.91341 0.90909 0.78985 -0.20121 -0.11987 0.19167 1.17427 0.81373 0.75056 0.42479 0.90994 0.90974 0.81827 -0.03902 -0.19451 0.22590 1.17427 0.81373 0.75024 0.42742 0.90988 0.91539 0.81488 -0.07428 -0.24640 0.22165 1.17429 0.81387 0.71773 0.87638 0.94033 0.77386 0.89582 0.33080 -0.07290 0.31682 1.17420 0.81383 0.72318 0.80939 0.95143 0.78520 0.90623 0.28940 -0.02983 0.28521 1.17429 0.81397 0.74700 0.53136 0.90611 0.95631 0.78761 0.11566 0.15876 0.21934 1.17428 0.81397 0.74426 0.53373 0.90435 0.95450 0.79297 0.13586 0.18843 0.22912 1.17433 0.81399 0.76437 0.23820 0.84893 0.92424 0.81793 -0.04288 -0.63763 0.14393 1.17433 0.81398 0.76136 0.24559 0.84269 0.92128 0.82342 -0.05190 -0.52559 0.16307 1.17433 0.81397 0.72803 0.75603 0.87592 0.82370 0.89349 0.21803 -0.02299 0.30459 1.17425 0.81393 0.73309 0.70357 0.88742 0.83423 0.90162 0.18746 -0.03955 0.27755 0.50243 0.22554 0.50244 0.22555 0.51409 0.22841 0.51416 0.22291 0.49323 0.19030 0.49201 0.19163 0.49532 0.18610 0.49445 0.18633 -0.2920 -1.1309 -0.0070 1.1680 -112.9246 -140.3840 -147.1548 0.1827 0.0554 0.0033 20.5631 -6.8962 -13.6670 0.1827 0.0554 0.0033 -67.7668 9.0832 -0.0522 -15.8065 -35.7442 -0.2389 -24.9573 -0.1624 -0.0192 -0.0248 -7133.7952 -3143.1236 -179.1903 13.4194 2.0839 -18.4063 0.0526 0.5628 0.0502 -1970.4835 -1584.9825 -581.2099 0.1064 0.1897 -5.1329 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 0 414.8664999999998 AuxInfo=1/0/N:7,14,15,10,11,8,9,18,19,12,13,16,17,2,1,4,3,5,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s8;s3s9;s10;s11;s5s12;s6s13;s2s14s16;s4s15s17;s7;s7;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.861704 0.000000 6.291846 9.333387 0.000000 9.300797 8.595422 5.583295 0.000000 3.162474 3.155725 8.412917 9.632033 0.000000 8.471368 9.734621 3.054021 3.038650 9.793980 0.000000 3.376261 6.276575 3.308424 6.133201 5.106111 5.101255 0.000000 2.917174 4.772594 4.766295 6.453805 3.744216 6.100725 1.521673 0.000000 4.845439 6.581728 2.800948 4.628387 6.103861 3.740967 1.520611 2.371966 0.000000 4.262690 4.234107 5.129047 5.421416 4.254536 5.696361 2.422434 1.429346 2.350247 0.000000 5.239825 5.537284 4.134786 4.105493 5.701695 4.249568 2.423338 2.352807 1.428939 1.470187 0.000000 1.971430 4.253769 5.948288 7.772362 2.464898 7.488066 2.643111 1.395340 3.750079 2.443828 3.672573 0.000000 6.008479 7.893221 1.832489 4.104666 7.489412 2.462910 2.640142 3.748245 1.393489 3.668067 2.440484 5.106238 0.000000 4.803587 2.912091 6.530040 6.021026 3.763936 6.839642 3.757115 2.461944 3.736878 1.410719 2.625194 2.832204 5.002340 0.000000 6.643687 6.112678 4.664080 2.796328 6.844741 3.761019 3.758872 3.739806 2.463727 2.625888 1.411285 5.007084 2.831613 3.334636 0.000000 2.940769 2.935132 7.231680 8.259088 1.383099 8.443391 3.937284 2.477653 4.790381 2.871458 4.320701 1.433562 6.183083 2.500566 5.467833 0.000000 7.301086 8.363362 2.801226 2.791721 8.442698 1.383589 3.931773 4.786538 2.473534 4.314821 2.866013 6.181072 1.430201 5.462332 2.498518 7.083062 0.000000 4.256258 1.972279 7.416455 7.424570 2.465927 8.094751 4.307290 2.800334 4.716288 2.420085 3.845318 2.425396 6.072417 1.404985 4.714911 1.432429 6.711162 0.000000 7.508710 7.515188 4.110125 1.832312 8.095604 2.462428 4.302348 4.713561 2.796163 3.841203 2.415235 6.071772 2.420267 4.711912 1.403239 6.712505 1.429112 6.071049 0.000000 3.319787 6.830365 3.281757 6.687100 5.403726 5.400987 1.106995 2.192073 2.192652 3.187905 3.189257 3.017784 3.017326 4.451593 4.454193 4.359017 4.355603 4.882083 4.878553 0.000000 3.319801 6.830378 3.281733 6.687048 5.403716 5.401057 1.106995 2.192071 2.192653 3.187901 3.189251 3.017786 3.017334 4.451597 4.454165 4.359017 4.355615 4.882088 4.878533 1.769767 0.000000 5.896939 2.987978 7.071679 5.609250 4.633507 6.913789 4.613160 3.463664 4.286868 2.191094 2.959307 3.925516 5.397468 1.093486 3.189357 3.479526 5.581182 2.168415 4.587287 5.326662 5.326671 0.000000 7.202059 5.685662 5.757351 2.910142 6.925133 4.628004 4.618697 4.295060 3.467475 2.966611 2.195673 5.408059 3.924975 3.197008 1.093621 5.592641 3.476226 4.596083 2.166168 5.332522 5.332478 2.699117 0.000000 2.660500 4.164948 8.497262 10.270218 1.017111 10.163733 5.244864 4.064803 6.426386 4.848932 6.234945 2.676312 7.777504 4.584254 7.474162 2.087836 8.849427 3.382114 8.650027 5.417850 5.417859 5.526407 7.667185 0.000000 4.172069 2.651717 9.297907 10.081868 1.017223 10.496138 5.992168 4.560877 6.873019 4.840259 6.310174 3.381063 8.266369 4.077281 7.335029 2.086697 9.125614 2.676964 8.649818 6.328142 6.328151 4.771483 7.272552 1.760846 0.000000 8.536825 10.378444 2.583604 4.050711 10.161000 1.016820 5.236973 6.420402 4.058992 6.227162 4.842040 7.773142 2.672171 7.466671 4.580205 8.847511 2.086004 8.647072 3.377076 5.412158 5.412137 7.653895 5.520372 10.439013 10.926812 0.000000 9.361531 10.170670 4.066693 2.564189 10.493182 1.017026 5.985458 6.867353 4.555293 6.301709 4.831816 8.262554 3.377240 7.326556 4.069675 9.123226 2.085061 8.645207 2.670557 6.323904 6.323881 7.257430 4.760027 10.926772 11.139838 1.763860 0.000000 0.2474808 0.1104292 0.0763939 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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 9316 NPrTT= 45541 LenC2= 8171 LenP2D= 26225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 1.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1555.28266764685 -1555.30253075040 -0.019863103557 -1555.52226879510 -0.219738044693 -1555.47843517211 0.043833622989 -1555.60021233362 -0.121777161513 -1555.60370638395 -0.003494050331 -1555.60415003583 -0.000443651875 -1555.60420100977 -0.000050973945 -1555.60420315324 -0.000002143465 -1555.60420407522 -0.000000921978 -1555.60420410541 -0.000000030195 -1555.60420410938 -0.000000003964 -1555.60420411020 -0.000000000824 -1555.60420411032 -0.000000000123 -1555.60420411031 0.000000000009 -1555.60420411 15 1.533174369366e+03 -6.657805530584e+03 2.067296338245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399620. IVT= 171820 IEndB= 171820 NGot= 939524096 MDV= 621819677 LenX= 621819677 LenY= 621769060 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.14900422e-01 -4.44937547e-01 -2.73748241e-03 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 35 35 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003683674 -0.028959427 0.000000447 0.013955005 0.024913108 -0.000002344 -0.018476965 -0.048214835 0.000001284 -0.034621092 0.035283377 0.000000427 0.009565934 -0.001564144 0.000014479 0.000811759 0.000932399 -0.000052487 -0.000442212 -0.008120026 0.000001787 -0.010175247 0.002540032 0.000001757 0.008923752 0.007075801 -0.000005550 -0.007486542 -0.013713947 0.000000496 0.007605482 -0.014384123 0.000002039 0.001708217 0.022158680 0.000001159 0.008275788 0.042520886 -0.000002091 0.001626264 0.012407438 0.000000776 -0.000980602 0.007969243 -0.000004149 0.008102269 -0.005366988 -0.000011910 -0.004525423 -0.004794298 0.000040334 -0.008720536 -0.011080601 0.000003352 0.025511521 -0.024640450 -0.000002621 0.000271019 0.000901816 -0.001010182 0.000271350 0.000901064 0.001008255 0.000627685 0.002224470 -0.000000215 -0.000800843 0.002632167 -0.000000828 -0.001656665 -0.009855861 -0.000004186 0.002089262 0.009412150 -0.000005454 -0.000288415 -0.012013578 0.000012085 -0.004854439 0.010835647 0.000013340 0.048214835 0.012357122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1555.62259319663 -1555.62270444484 -0.000111248210 -1555.62267332778 0.000031117060 -1555.62272852483 -0.000055197046 -1555.62272969059 -0.000001165764 -1555.62272984164 -0.000000151041 -1555.62272986852 -0.000000026884 -1555.62272986853 -0.000000000011 -1555.62272986893 -0.000000000404 -1555.62272986889 0.000000000046 -1555.62272986891 -0.000000000026 -1555.62272987 11 1.532194561965e+03 -6.606928638234e+03 2.042340012810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399620. IVT= 171820 IEndB= 171820 NGot= 939524096 MDV= 621819677 LenX= 621819677 LenY= 621769060 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V 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0.07125 -0.31940 0.21040 0.30033 -0.13500 0.09204 0.22804 -0.27561 0.12834 0.62141 0.50692 0.22495 0.00002 -0.00007 -0.03690 0.05633 0.18690 0.12965 -0.06250 -0.00447 -0.17853 -0.00969 -0.02471 0.00024 0.00133 0.00566 0.00132 -0.01554 0.01927 0.00662 0.02351 0.02464 -0.01019 -0.00428 -0.01965 -0.01888 0.00099 -0.03582 0.00669 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21403 0.79152 1.32962 0.97285 1.35823 0.50439 0.21616 0.55664 0.02580 0.01177 0.02498 1.21400 0.78783 1.18717 1.10956 1.36175 0.39075 0.32535 0.56143 0.01769 0.01633 0.02376 0.74383 1.22402 0.97478 1.00981 1.08796 0.92899 1.80071 1.78408 1.80267 0.22733 0.22882 0.22780 0.89821 0.68461 0.91715 0.91637 0.62010 0.97892 0.74383 1.22402 0.97467 1.01013 1.08638 0.93279 1.79369 1.79101 1.80282 0.22797 0.22828 0.22789 0.80803 0.77299 0.91812 0.79272 0.74316 0.98595 1.15902 0.83137 0.81192 0.76367 0.94664 1.00139 1.21128 0.18143 0.23831 0.54825 1.15901 0.83141 0.81142 0.75207 0.94520 1.00065 1.21393 0.18797 0.22788 0.55180 1.17420 0.81411 0.72201 0.68959 0.84254 0.91583 0.94476 0.18888 0.14493 0.26290 1.17435 0.81372 0.75182 0.39929 0.90893 0.90642 0.78197 -0.18799 -0.13325 0.18350 1.17434 0.81373 0.75115 0.38194 0.90834 0.90714 0.78566 -0.19852 -0.11921 0.19631 1.17430 0.81376 0.74979 0.44483 0.90237 0.90635 0.81613 -0.04336 -0.20528 0.22834 1.17429 0.81376 0.74858 0.45283 0.90234 0.90716 0.81686 -0.06481 -0.23025 0.22772 1.17440 0.81387 0.72056 0.86598 0.92593 0.73850 0.89148 0.29535 -0.03311 0.30503 1.17435 0.81384 0.72027 0.85339 0.93203 0.73515 0.90048 0.22738 -0.02005 0.27926 1.17432 0.81398 0.74821 0.53983 0.89671 0.95255 0.78333 0.10201 0.15966 0.22312 1.17431 0.81401 0.74576 0.54214 0.89611 0.95236 0.78706 0.14971 0.18492 0.22961 1.17436 0.81403 0.76358 0.27558 0.85115 0.91179 0.81559 -0.04400 -0.56197 0.15494 1.17434 0.81401 0.76262 0.26163 0.84991 0.91368 0.81818 -0.04835 -0.49750 0.17178 1.17444 0.81396 0.73113 0.75342 0.86082 0.79573 0.88447 0.22432 -0.02742 0.29680 1.17440 0.81393 0.73128 0.73916 0.86139 0.79843 0.89241 0.15135 -0.06532 0.27466 0.50307 0.22004 0.50307 0.22004 0.51212 0.22930 0.51125 0.22448 0.48753 0.18892 0.48677 0.18935 0.48763 0.18949 0.48693 0.18956 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 Br Br Cl Cl N N C C C C C C C C C C C C C H H H H H H H H -0.006006 0.004397 -0.056181 -0.064462 -0.693265 -0.681338 -0.699736 0.401231 0.399124 0.212770 0.251518 -0.697975 -0.616106 -0.393726 -0.475985 0.844967 0.779688 -0.507668 -0.371686 0.276890 0.276889 0.258576 0.264268 0.323549 0.323877 0.322882 0.323509 0.00000 -8.32377425e-03 -3.50177502e-01 -2.81213440e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0212 -0.8901 -0.0007 0.8903 -114.8587 -142.3130 -148.0380 0.2391 0.0042 0.0002 20.2112 -7.2431 -12.9681 0.2391 0.0042 0.0002 -56.1035 10.9496 -0.0223 -10.6571 -35.4363 -0.0277 -22.8874 -0.2702 -0.0078 -0.0011 -7364.3515 -3324.0612 -180.8797 6.8233 0.3009 -24.3239 0.0316 0.2531 0.0339 -2062.0267 -1631.2185 -614.8052 0.0168 0.0799 -9.0266 0 -1555.6227299 3.485E-9 3.581E-4 15.0265503,-5.3850961,-9.6414542,0.1777844,0.0030863,0.000164 C01 [X(C13H8Br2Cl2N2)] -0.0083238 -0.3501775 -0.0002812 @ -0.000049877 0.000474723 -0.000000279 -0.000129543 -0.000535580 -0.000000278 0.000003472 -0.000239496 0.000001451 0.000027841 0.000080026 0.000001446 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AuxInfo=1/0/N:7,14,15,10,11,8,9,18,19,12,13,16,17,2,1,4,3,5,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s8;s3s9;s10;s11;s5s12;s6s13;s2s14s16;s4s15s17;s7;s7;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265031 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8Br2Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.8664999999998 0 1 AuxInfo=1/0/N:7,14,15,10,11,8,9,18,19,12,13,16,17,2,1,4,3,5,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s8;s3s9;s10;s11;s5s12;s6s13;s2s14s16;s4s15s17;s7;s7;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14233.inp" -scrdir="/scratch/" chk=000265031-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 000265031 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 79 79 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 0 0 0 0 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 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| 0.001289 0.000360 0.007229 0.001535 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.113234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.7713650358 224 502 224 74 74 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 27 27 27 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 0 414.8664999999998 AuxInfo=1/0/N:7,14,15,10,11,8,9,18,19,12,13,16,17,2,1,4,3,5,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s8;s3s9;s10;s11;s5s12;s6s13;s2s14s16;s4s15s17;s7;s7;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.861704 0.000000 6.291846 9.333386 0.000000 9.300797 8.595421 5.583295 0.000000 3.162474 3.155726 8.412916 9.632033 0.000000 8.471367 9.734621 3.054020 3.038650 9.793980 0.000000 3.376261 6.276575 3.308424 6.133201 5.106111 5.101255 0.000000 2.917174 4.772594 4.766295 6.453804 3.744216 6.100725 1.521673 0.000000 4.845439 6.581728 2.800947 4.628387 6.103861 3.740966 1.520611 2.371966 0.000000 4.262690 4.234106 5.129047 5.421416 4.254536 5.696361 2.422435 1.429346 2.350248 0.000000 5.239825 5.537285 4.134785 4.105493 5.701696 4.249567 2.423337 2.352807 1.428939 1.470187 0.000000 1.971431 4.253768 5.948288 7.772362 2.464898 7.488066 2.643111 1.395340 3.750079 2.443828 3.672573 0.000000 6.008480 7.893221 1.832488 4.104666 7.489413 2.462909 2.640142 3.748245 1.393489 3.668068 2.440484 5.106238 0.000000 4.803587 2.912091 6.530040 6.021026 3.763937 6.839642 3.757115 2.461944 3.736878 1.410719 2.625194 2.832204 5.002341 0.000000 6.643687 6.112678 4.664079 2.796327 6.844741 3.761018 3.758872 3.739806 2.463727 2.625888 1.411286 5.007085 2.831613 3.334636 0.000000 2.940768 2.935133 7.231679 8.259088 1.383100 8.443390 3.937284 2.477652 4.790380 2.871458 4.320701 1.433561 6.183083 2.500566 5.467833 0.000000 7.301086 8.363361 2.801225 2.791722 8.442698 1.383588 3.931773 4.786538 2.473534 4.314822 2.866012 6.181072 1.430201 5.462332 2.498518 7.083061 0.000000 4.256258 1.972279 7.416455 7.424570 2.465928 8.094751 4.307290 2.800334 4.716288 2.420085 3.845318 2.425396 6.072417 1.404985 4.714912 1.432429 6.711163 0.000000 7.508711 7.515188 4.110125 1.832312 8.095604 2.462428 4.302348 4.713561 2.796163 3.841203 2.415235 6.071771 2.420267 4.711913 1.403238 6.712505 1.429112 6.071049 0.000000 3.319787 6.830365 3.281756 6.687100 5.403726 5.400986 1.106995 2.192073 2.192652 3.187905 3.189256 3.017784 3.017326 4.451593 4.454192 4.359017 4.355603 4.882083 4.878553 0.000000 3.319801 6.830378 3.281733 6.687048 5.403716 5.401057 1.106995 2.192071 2.192653 3.187901 3.189251 3.017786 3.017334 4.451597 4.454165 4.359016 4.355615 4.882088 4.878533 1.769767 0.000000 5.896939 2.987978 7.071679 5.609250 4.633507 6.913789 4.613160 3.463664 4.286868 2.191093 2.959308 3.925516 5.397469 1.093486 3.189358 3.479526 5.581182 2.168415 4.587287 5.326662 5.326670 0.000000 7.202059 5.685662 5.757350 2.910142 6.925133 4.628004 4.618696 4.295059 3.467475 2.966611 2.195672 5.408058 3.924976 3.197008 1.093621 5.592641 3.476227 4.596083 2.166168 5.332521 5.332477 2.699117 0.000000 2.660499 4.164948 8.497262 10.270218 1.017111 10.163733 5.244864 4.064803 6.426386 4.848932 6.234945 2.676312 7.777505 4.584255 7.474162 2.087836 8.849427 3.382114 8.650028 5.417850 5.417859 5.526407 7.667185 0.000000 4.172069 2.651717 9.297907 10.081868 1.017224 10.496138 5.992169 4.560877 6.873020 4.840259 6.310175 3.381063 8.266370 4.077282 7.335030 2.086699 9.125614 2.676964 8.649819 6.328143 6.328151 4.771483 7.272552 1.760847 0.000000 8.536826 10.378444 2.583604 4.050711 10.161001 1.016820 5.236973 6.420403 4.058992 6.227162 4.842040 7.773142 2.672171 7.466671 4.580205 8.847511 2.086004 8.647073 3.377077 5.412158 5.412137 7.653896 5.520372 10.439013 10.926813 0.000000 9.361532 10.170671 4.066693 2.564190 10.493182 1.017027 5.985458 6.867353 4.555293 6.301709 4.831816 8.262555 3.377240 7.326557 4.069675 9.123226 2.085062 8.645208 2.670558 6.323904 6.323881 7.257431 4.760027 10.926773 11.139838 1.763860 0.000000 C13H8Br2Cl2N2 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 0 414.8664999999998 AuxInfo=1/0/N:7,14,15,10,11,8,9,18,19,12,13,16,17,2,1,4,3,5,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27BrBrClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s8;s3s9;s10;s11;s5s12;s6s13;s2s14s16;s4s15s17;s7;s7;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474808 0.1104292 0.0763939 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= 9316 NPrTT= 45541 LenC2= 8171 LenP2D= 26225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 1.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1555.33597903126 -1555.33233842584 0.003640605417 -1555.53730668695 -0.204968261112 -1555.48011793762 0.057188749331 -1555.61744022760 -0.137322289977 -1555.62211298456 -0.004672756963 -1555.62265562676 -0.000542642196 -1555.62275002124 -0.000094394483 -1555.62275275814 -0.000002736893 -1555.62275386534 -0.000001107209 -1555.62275393844 -0.000000073092 -1555.62275394534 -0.000000006900 -1555.62275394684 -0.000000001501 -1555.62275394705 -0.000000000217 -1555.62275394709 -0.000000000032 -1555.62275395 15 1.532194534210e+03 -6.606928668766e+03 2.042340015573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399980. IVT= 172180 IEndB= 172180 NGot= 939524096 MDV= 621819317 LenX= 621819317 LenY= 621768700 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523598 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236244. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.32D-14 1.19D-09 XBig12= 1.10D+03 2.42D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.32D-14 1.19D-09 XBig12= 1.66D+02 3.42D+00. 81 vectors produced by pass 2 Test12= 1.32D-14 1.19D-09 XBig12= 1.13D+00 1.31D-01. 81 vectors produced by pass 3 Test12= 1.32D-14 1.19D-09 XBig12= 2.29D-03 5.38D-03. 76 vectors produced by pass 4 Test12= 1.32D-14 1.19D-09 XBig12= 1.17D-06 9.32D-05. 26 vectors produced by pass 5 Test12= 1.32D-14 1.19D-09 XBig12= 1.21D-10 9.70D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.19D-09 XBig12= 1.46D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 429 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.007 -1.313 259.814 0.018 0.013 75.543 688.919 -2.934 516.050 0.041 0.007 114.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110.900S Mon Mar 5 16:59:09 2018 -100.71933 -100.71552 -14.02444 -14.02362 -9.98329 -9.98148 -9.97317 -9.97258 -9.96954 -9.96889 -9.93426 -9.93330 -9.92636 -9.92582 -9.92573 -9.92558 -9.92537 -9.19820 -9.19445 -7.02367 -7.02002 -7.01035 -7.01009 -7.00660 -7.00624 -0.87247 -0.86950 -0.82553 -0.79900 -0.79780 -0.77829 -0.77201 -0.74500 -0.72364 -0.69453 -0.67271 -0.65669 -0.63184 -0.59350 -0.55875 -0.55320 -0.53423 -0.50886 -0.49385 -0.47836 -0.47708 -0.45123 -0.43606 -0.41820 -0.40926 -0.40643 -0.40063 -0.39202 -0.38057 -0.37712 -0.36935 -0.36806 -0.35090 -0.32557 -0.32073 -0.32070 -0.31330 -0.29878 -0.28981 -0.28761 -0.28278 -0.27861 -0.27410 -0.26796 -0.26611 -0.22630 -0.22239 -0.20764 -0.17115 -0.07399 -0.06392 -0.05554 -0.04621 -0.04449 -0.04045 -0.00385 -0.00040 0.01665 0.03752 0.03962 0.04449 0.04920 0.05305 0.06572 0.07318 0.08575 0.09130 0.11077 0.11654 0.12237 0.12943 0.14286 0.15717 0.16984 0.18247 0.19090 0.20237 0.20683 0.21239 0.21514 0.21819 0.22954 0.24385 0.25487 0.26077 0.27182 0.28813 0.29242 0.30285 0.30455 0.31857 0.32153 0.32903 0.33425 0.34277 0.35211 0.35251 0.36232 0.36687 0.36696 0.37846 0.38713 0.38973 0.39122 0.39699 0.40310 0.40923 0.41723 0.42072 0.42486 0.42669 0.43480 0.43792 0.44617 0.45486 0.45975 0.46965 0.48142 0.49414 0.49585 0.51573 0.51983 0.52914 0.54061 0.54647 0.55397 0.55624 0.57285 0.57684 0.60019 0.64014 0.64753 0.65519 0.66985 0.67767 0.68982 0.69564 0.70322 0.72610 0.75086 0.76401 0.77541 0.79384 0.82936 0.84577 0.85821 0.88516 0.90027 0.92114 0.94174 0.95760 0.96969 0.97968 1.01285 1.03434 1.04122 1.05355 1.07565 1.09239 1.09758 1.13434 1.15015 1.15675 1.17734 1.20036 1.22808 1.29811 1.29902 1.38336 1.42823 1.45448 1.46927 5.86595 5.86864 5.89796 5.90737 5.91684 5.93618 7.73581 8.49643 8.82219 8.88230 22.24061 22.42580 22.53148 22.55976 22.56902 22.61487 22.63809 22.66722 22.70901 22.72151 22.74291 22.79377 22.83097 31.48191 31.49549 217.71164 217.77881 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 Br Br Cl Cl N N C C C C C C C C C C C C C H H H H H H H H -0.005959 0.004348 -0.056218 -0.064418 -0.693263 -0.681361 -0.699761 0.401220 0.399182 0.212693 0.251405 -0.698101 -0.616029 -0.393629 -0.475929 0.845011 0.779679 -0.507574 -0.371751 0.276890 0.276889 0.258580 0.264266 0.323557 0.323885 0.322879 0.323511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl Cl N N C C C C C C C C C C C C C -0.005959 0.004348 -0.056218 -0.064418 -0.045821 -0.034971 -0.145983 0.401220 0.399182 0.212693 0.251405 -0.698101 -0.616029 -0.135050 -0.211663 0.845011 0.779679 -0.507574 -0.371751 0.00000 2.34220458e-02 3.49455106e-01 -2.80861899e-04 3.70007027e+02 -1.31308703e+00 2.59813541e+02 1.80705104e-02 1.31507920e-02 7.55427607e+01 -0.0009 0.0014 0.0019 3.0386 5.1438 5.9238 36.5330 53.2821 73.1599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5310 53.2773 73.1584 84.1347 102.3455 117.1227 151.0083 166.7156 167.0368 177.4421 225.0906 268.3032 272.7299 282.3815 289.5438 302.7112 319.1216 345.6079 364.6255 386.0527 436.2076 453.3155 458.3402 462.2563 464.0452 497.5485 500.6232 558.0473 571.7454 575.4728 614.5848 654.2682 669.6000 703.1016 737.9415 751.5417 757.9256 771.6440 830.3329 869.4096 876.2057 936.6581 972.7764 981.9579 1030.2943 1061.5332 1074.0061 1136.8633 1147.8292 1183.2646 1236.5476 1237.0214 1284.1601 1341.3084 1363.9407 1371.3343 1422.7094 1443.5708 1457.7928 1464.9666 1485.3811 1551.0368 1570.3517 1605.2558 1606.6365 1633.2960 1640.2809 2994.0688 3037.4557 3161.9672 3163.8289 3536.4722 3543.9865 3680.6051 3690.1521 27.7238 7.9012 21.5907 6.7158 8.3113 34.4096 3.6551 23.8727 6.8262 25.5686 20.8599 4.5731 5.7150 2.7540 5.2513 5.6036 8.6561 8.1696 7.7084 5.6001 4.4906 1.0265 1.1726 1.2389 1.0761 4.9595 5.0685 4.1994 9.2831 4.1810 3.9408 7.0134 6.5547 7.3907 6.3428 5.2723 6.3811 6.1730 9.2126 1.4189 1.5565 2.3122 2.8407 3.3565 9.4133 1.8161 1.7016 1.1281 5.4896 2.3416 1.5448 1.5734 2.7482 5.5594 5.8421 5.3846 1.1830 5.5685 6.0562 5.7240 5.9311 7.9820 6.0290 1.9975 1.6466 2.2887 3.3948 1.0612 1.0989 1.0926 1.0927 1.0448 1.0444 1.1043 1.1046 0.0218 0.0132 0.0681 0.0280 0.0513 0.2781 0.0491 0.3909 0.1122 0.4743 0.6227 0.1940 0.2505 0.1294 0.2594 0.3025 0.5194 0.5749 0.6038 0.4917 0.5034 0.1243 0.1451 0.1560 0.1365 0.7234 0.7484 0.7705 1.7879 0.8158 0.8770 1.7689 1.7315 2.1526 2.0351 1.7545 2.1597 2.1656 3.7423 0.6319 0.7041 1.1952 1.5838 1.9069 5.8873 1.2057 1.1564 0.8590 4.2614 1.9316 1.3917 1.4185 2.6702 5.8930 6.4034 5.9661 1.4108 6.8370 7.5830 7.2378 7.7101 11.3137 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