Gaussian 09 GINC-KIMIK2108 CBGUSER 000031123 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.55479999999994 0 1 AuxInfo=1/0/N:13,6,7,9,10,12,5,8,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s6s8;s7s8;s3s4;s1s11;s2;s6;s7;s9;s10;s4;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1972.inp" -scrdir="/scratch/" chk=000031123.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000031123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 13 12 8 13 11 5 11 18 6 7 9 14 10 15 9 10 16 17 12 19 20 21 22 23 1.7706 1.3609 1.4269 1.2282 1.3951 1.4019 1.0175 1.3949 1.3949 1.3948 1.0872 1.3949 1.0809 1.395 1.395 1.0846 1.0867 1.5105 1.0925 1.0933 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 4 4 6 5 5 9 5 5 10 2 2 9 6 6 8 7 7 8 3 3 4 1 1 1 11 11 19 2 2 2 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 11 18 18 6 7 7 9 14 14 10 15 15 9 10 10 8 16 16 8 17 17 4 12 12 11 19 20 19 20 20 21 22 23 22 23 23 117.0748 128.1346 114.8899 116.9751 120.0164 119.9816 120.002 119.9953 120.7327 119.2719 120.0057 124.3801 115.6142 120.0093 119.9964 119.9942 120.0103 116.1649 123.8248 119.9925 119.7467 120.2608 126.8749 120.4457 112.6706 107.7576 108.4706 109.1592 112.844 109.3352 109.2064 111.5528 111.5457 107.1718 112.2746 106.9762 106.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 11 11 18 18 5 5 18 18 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 10 10 2 2 9 9 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 13 13 13 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 10 21 22 23 6 7 6 7 3 12 3 12 9 14 9 14 10 15 10 15 8 16 8 16 8 17 8 17 6 16 6 16 7 17 7 17 1 19 20 1 19 20 -0.0039 -179.9022 63.2058 -63.243 179.9895 179.9926 0.0597 -0.2432 179.8239 -1.0848 -179.999 179.1552 0.2411 -179.9278 0.0536 0.0051 179.9864 179.933 -0.1562 0.0001 179.9109 -0.0104 -179.9949 -179.9921 0.0234 0.0001 179.955 -179.9182 0.0366 -179.8876 0.0956 0.0107 179.9939 179.8928 -0.0618 -0.0055 -179.9601 -58.8286 -178.5571 59.699 120.1638 0.4353 -121.3086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4656 LenP2D= 15743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.66D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.01304 0.01590 0.01715 0.02017 0.02119 0.02151 0.02155 0.02156 0.02156 0.02159 0.02162 0.02170 0.02183 0.02277 0.03410 0.06398 0.06986 0.10163 0.10697 0.13417 0.14309 0.15406 0.16001 0.16002 0.16007 0.16035 0.16088 0.16132 0.16433 0.17605 0.21845 0.22763 0.23043 0.23541 0.23925 0.24715 0.24914 0.28274 0.31350 0.33719 0.34207 0.34271 0.34314 0.34580 0.34648 0.35154 0.35214 0.35923 0.36022 0.40001 0.41835 0.42332 0.44232 0.44743 0.45698 0.46453 0.46603 0.46781 0.47849 0.53486 0.56648 0.89755 RFO step: Lambda=-5.07072694D-07. 1 2 3 0.00087155 0.00000105 0.00000000 0.00000069 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.59905 2.65172 2.76701 2.40307 2.69839 2.59542 1.94092 2.67593 2.68867 2.66536 2.07391 2.65471 2.06261 2.67796 2.67821 2.06672 2.06765 2.89641 2.07819 2.07803 2.09317 2.09322 2.07825 2.04986 2.24003 2.03278 2.01038 2.05284 2.14588 2.08447 2.11094 2.09263 2.07961 2.08764 2.08791 2.10764 2.17685 2.01662 2.08971 2.08427 2.08050 2.11842 2.10934 2.10591 2.06794 2.20970 2.02283 2.05066 2.01914 1.84519 1.84593 1.91299 1.91310 1.92507 1.94310 1.94361 1.83535 1.91293 1.91383 1.91355 0.00024 -3.14112 1.06716 -1.07345 3.13848 -3.13989 0.00098 0.00241 -3.13991 -0.00019 3.14057 3.14071 -0.00172 3.14017 -0.00066 -0.00073 -3.14155 -3.14017 0.00193 0.00069 -3.14040 0.00003 -3.14074 3.14086 0.00009 0.00004 3.14156 3.14113 -0.00054 -3.14064 0.00011 0.00070 3.14146 3.14062 -0.00089 -0.00075 3.14093 -3.14094 1.05875 -1.05640 0.00140 -2.08209 2.08593 -0.00027 0.00011 0.00006 -0.00019 0.00000 0.00011 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00008 -0.00001 0.00009 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00003 -0.00005 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00010 0.00014 -0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 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 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00077 0.00008 0.00004 -0.00006 0.00005 0.00014 -0.00007 0.00000 0.00003 -0.00005 0.00000 -0.00009 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00015 -0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00021 0.00000 -0.00018 0.00018 -0.00012 0.00007 0.00005 0.00001 -0.00001 0.00000 -0.00006 -0.00025 0.00031 -0.00002 -0.00006 0.00008 -0.00007 0.00020 -0.00013 0.00000 0.00008 -0.00008 -0.00024 0.00045 -0.00020 0.00016 0.00028 -0.00013 -0.00023 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00018 0.00011 0.00009 0.00051 0.00038 -0.00075 -0.00050 -0.00061 0.00077 0.00088 -0.00043 -0.00032 -0.00001 0.00132 0.00118 0.00251 -0.00005 0.00006 -0.00016 -0.00005 0.00003 0.00009 0.00014 0.00020 0.00012 -0.00001 0.00001 -0.00012 -0.00008 0.00000 -0.00014 -0.00005 -0.00020 -0.00006 -0.00006 0.00008 0.00017 0.00008 0.00004 -0.00004 -0.00488 -0.00518 -0.00497 -0.00607 -0.00636 -0.00616 -0.00132 0.00019 0.00008 -0.00028 0.00001 0.00029 -0.00008 0.00005 0.00006 -0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00008 -0.00002 0.00009 0.00002 0.00003 -0.00003 0.00015 -0.00024 -0.00018 0.00042 -0.00009 0.00009 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00024 0.00027 0.00014 -0.00018 0.00003 -0.00005 0.00012 -0.00006 0.00003 0.00005 -0.00008 -0.00029 0.00076 -0.00047 -0.00008 0.00055 0.00014 -0.00001 -0.00033 -0.00025 0.00008 0.00000 -0.00005 -0.00013 0.00005 0.00005 0.00098 0.00105 -0.00079 -0.00068 -0.00072 -0.00007 0.00032 0.00005 0.00044 -0.00098 -0.00066 -0.00111 -0.00078 0.00084 0.00038 0.00046 0.00001 -0.00073 -0.00109 -0.00033 -0.00070 -0.00037 -0.00028 0.00007 0.00017 0.00013 -0.00010 0.00050 0.00027 0.00023 0.00014 0.00016 0.00006 -0.00011 0.00012 -0.00004 0.00018 0.00436 0.00371 0.00423 0.00407 0.00342 0.00394 -0.00209 0.00027 0.00012 -0.00033 0.00006 0.00042 -0.00015 0.00005 0.00008 -0.00009 0.00003 -0.00015 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00023 -0.00004 0.00012 0.00005 0.00007 -0.00008 -0.00005 -0.00024 -0.00036 0.00060 -0.00021 0.00017 0.00005 0.00004 -0.00004 0.00000 -0.00009 -0.00049 0.00058 0.00013 -0.00024 0.00011 -0.00012 0.00032 -0.00019 0.00002 0.00014 -0.00016 -0.00053 0.00121 -0.00068 0.00008 0.00083 0.00001 -0.00024 -0.00037 -0.00028 0.00007 -0.00001 -0.00003 -0.00031 0.00016 0.00014 0.00149 0.00143 -0.00154 -0.00118 -0.00132 0.00070 0.00120 -0.00037 0.00012 -0.00099 0.00066 0.00007 0.00172 0.00078 0.00044 0.00030 -0.00004 -0.00070 -0.00101 -0.00019 -0.00050 -0.00025 -0.00029 0.00009 0.00004 0.00005 -0.00009 0.00036 0.00022 0.00003 0.00007 0.00010 0.00014 0.00006 0.00020 0.00000 0.00014 -0.00052 -0.00147 -0.00074 -0.00200 -0.00295 -0.00221 3.59696 2.65199 2.76713 2.40273 2.69845 2.59584 1.94078 2.67598 2.68876 2.66527 2.07394 2.65456 2.06263 2.67795 2.67821 2.06669 2.06766 2.89664 2.07815 2.07815 2.09322 2.09329 2.07817 2.04981 2.23979 2.03242 2.01098 2.05263 2.14604 2.08451 2.11098 2.09259 2.07961 2.08755 2.08742 2.10822 2.17698 2.01638 2.08982 2.08415 2.08081 2.11823 2.10936 2.10605 2.06778 2.20916 2.02404 2.04998 2.01922 1.84602 1.84594 1.91275 1.91273 1.92479 1.94317 1.94360 1.83532 1.91262 1.91399 1.91369 0.00173 -3.13969 1.06562 -1.07463 3.13716 -3.13918 0.00218 0.00203 -3.13979 -0.00118 3.14123 3.14078 0.00001 3.14095 -0.00022 -0.00043 -3.14159 -3.14087 0.00092 0.00049 -3.14091 -0.00022 -3.14104 3.14094 0.00013 0.00009 3.14146 3.14149 -0.00033 -3.14061 0.00018 0.00080 -3.14159 3.14069 -0.00069 -0.00074 3.14106 -3.14146 1.05728 -1.05714 -0.00060 -2.08504 2.08372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000045 0.002852 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.650924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 13 12 8 13 11 5 11 18 6 7 9 14 10 15 9 10 16 17 12 19 20 21 22 23 1.9045 1.4032 1.4642 1.2716 1.4279 1.3734 1.0271 1.416 1.4228 1.4104 1.0975 1.4048 1.0915 1.4171 1.4172 1.0937 1.0942 1.5327 1.0997 1.0996 1.1077 1.1077 1.0998 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 5 5 11 4 4 6 5 5 9 5 5 10 2 2 9 6 6 8 7 7 8 3 3 4 1 1 1 11 11 19 2 2 2 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 11 18 18 6 7 7 9 14 14 10 15 15 9 10 10 8 16 16 8 17 17 4 12 12 11 19 20 19 20 20 21 22 23 22 23 23 117.4485 128.3442 116.4697 115.186 117.6191 122.9497 119.4311 120.9481 119.8991 119.1528 119.6132 119.6282 120.7587 124.7245 115.544 119.7315 119.4198 119.2037 121.3765 120.8562 120.6597 118.4841 126.6062 115.8995 117.4942 115.6882 105.7215 105.764 109.6065 109.6123 110.2986 111.3315 111.3608 105.1576 109.6027 109.6543 109.6383 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-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 13 13 8 8 8 11 11 18 18 5 5 18 18 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 10 10 2 2 9 9 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 8 8 13 13 13 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 9 10 21 22 23 6 7 6 7 3 12 3 12 9 14 9 14 10 15 10 15 8 16 8 16 8 17 8 17 6 16 6 16 7 17 7 17 1 19 20 1 19 0.0137 -179.9727 61.1437 -61.5039 179.8218 -179.9022 0.0563 0.138 -179.9036 -0.0109 179.9413 179.9494 -0.0984 179.9183 -0.0376 -0.0417 -179.9975 -179.9184 0.1104 0.0393 -179.9318 0.0017 -179.9512 179.9579 0.005 0.0025 179.998 179.9734 -0.0312 -179.9456 0.0063 0.0403 -180.0079 179.9444 -0.0511 -0.0427 179.9618 -179.9625 60.6621 -60.5275 0.0801 -119.2952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.55479999999994 AuxInfo=1/0/N:13,6,7,9,10,12,5,8,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s6s8;s7s8;s3s4;s1s11;s2;s6;s7;s9;s10;s4;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.842812 0.000000 3.043078 6.509174 0.000000 3.663482 5.545843 2.353696 0.000000 4.891522 4.150779 3.002573 1.395063 0.000000 5.951134 3.658608 4.382013 2.416356 1.394874 0.000000 5.364180 3.658481 2.852917 2.415998 1.394949 2.416081 0.000000 7.523358 1.360943 5.257050 4.184900 2.789837 2.416147 2.416041 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22405 0.97377 1.01213 1.08551 0.91818 1.79684 1.80223 1.78940 0.22788 0.22742 0.22827 0.84741 0.91659 0.75597 0.83519 0.93577 0.65037 1.13221 0.85947 0.93942 0.88024 0.99523 1.16841 1.31070 0.15099 0.32808 0.46838 1.13246 0.85922 0.97364 0.84293 1.32292 1.05676 1.02384 0.42567 0.19516 0.36746 1.15914 0.83109 0.82657 0.73484 0.98271 0.98764 1.15765 0.12419 0.16155 0.48529 1.17428 0.81407 0.76496 0.25903 0.82654 0.95709 0.83822 -0.10261 -0.22935 0.19553 1.17429 0.81404 0.74438 0.55287 0.92553 0.92729 0.79778 0.14616 0.14510 0.25730 1.17431 0.81406 0.75241 0.53803 0.94810 0.93721 0.76396 0.05407 0.10726 0.23098 1.17437 0.81401 0.77869 0.25483 0.79188 0.95820 0.82453 -0.05184 -0.09020 0.19052 1.17426 0.81412 0.74779 0.50596 0.93354 0.92415 0.80669 0.05893 0.10656 0.28231 1.17431 0.81406 0.74868 0.54808 0.92139 0.94169 0.78342 0.04281 0.15676 0.24535 1.17446 0.81418 0.78939 0.19129 0.88308 0.86954 0.76185 0.04591 0.03172 0.16041 1.17424 0.81409 0.72620 0.83622 0.87963 0.94836 0.85789 0.14928 0.22866 0.15714 1.17427 0.81430 0.74849 0.67911 0.86048 0.83554 0.97235 0.16730 0.13203 0.18082 0.52040 0.25530 0.51002 0.17545 0.51977 0.22803 0.51488 0.22935 0.50013 0.19982 0.51701 0.22884 0.50810 0.19766 0.51676 0.26135 0.51669 0.26084 0.51625 0.23175 2.8080 5.3239 1.3940 6.1784 -80.0958 -78.4148 -85.4169 -3.3188 -7.2223 1.3716 1.2134 2.8943 -4.1077 -3.3188 -7.2223 1.3716 206.7438 0.0063 19.0709 36.8064 53.2527 32.3474 25.1836 -5.3080 6.9389 -6.4661 -4890.4919 -431.3579 -188.7658 77.0476 -232.6015 -22.7520 6.2362 -87.7797 1.0778 -937.4634 -856.3740 -119.1977 15.8596 -29.9444 10.5541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.55479999999994 AuxInfo=1/0/N:13,6,7,9,10,12,5,8,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s6s8;s7s8;s3s4;s1s11;s2;s6;s7;s9;s10;s4;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.560110 0.000000 4.082981 6.633317 0.000000 3.033497 5.662269 2.363549 0.000000 4.400715 4.234620 3.019225 1.427927 0.000000 4.933652 3.759932 4.411968 2.432883 1.416042 0.000000 5.524213 3.692438 2.941641 2.504659 1.422785 2.451422 0.000000 7.161910 1.403228 5.372097 4.261514 2.834826 2.441552 2.454456 0.000000 6.343937 2.498544 5.420103 3.739482 2.459421 1.410446 2.840658 1.417114 0.000000 6.802862 2.385943 4.295104 3.771905 2.444001 2.812798 1.404811 1.417247 2.451301 0.000000 2.916709 6.618378 1.271647 1.373436 2.521637 3.749711 3.056074 5.255143 4.970019 4.456409 0.000000 1.904536 8.067511 2.380965 2.485802 3.866588 4.889229 4.577135 6.681941 6.223923 5.970358 1.532716 0.000000 9.231420 1.464241 7.820894 6.526563 5.139302 4.297990 4.903731 2.450968 2.888544 3.725454 7.636170 9.001256 0.000000 4.484343 4.658614 4.918244 2.643765 2.181494 1.097464 3.447610 3.432803 2.168383 3.910256 4.015099 4.863810 4.952253 0.000000 5.566595 4.561115 2.225546 2.750374 2.179707 3.439104 1.091487 3.446428 3.932126 2.175592 2.772539 4.282902 5.866063 4.348026 0.000000 6.931851 2.794502 6.447692 4.598263 3.441804 2.165807 3.934160 2.195037 1.093661 3.452180 5.898700 7.049814 2.591058 2.478682 5.025580 0.000000 7.700280 2.562285 4.746486 4.674635 3.442516 3.906752 2.176763 2.164453 3.433000 1.094155 5.154879 6.687576 4.023094 5.004172 2.520975 4.346891 0.000000 2.391007 6.174358 3.225273 1.027093 2.097929 2.564206 3.397004 4.780053 3.972226 4.541731 2.035159 2.554594 6.853530 2.324594 3.761938 4.643966 5.520914 0.000000 2.443708 8.624110 2.694122 3.197334 4.505519 5.561157 5.097518 7.259708 6.863914 6.482955 2.165603 1.099729 9.594688 5.561675 4.700218 7.704032 7.133708 3.307732 0.000000 2.444264 8.627409 2.693272 3.198656 4.507145 5.563917 5.098357 7.262523 6.867112 6.484618 2.165617 1.099647 9.598825 5.564880 4.699378 7.707867 7.134917 3.308967 1.804904 0.000000 9.080645 2.133274 7.968639 6.514468 5.189736 4.220358 5.133774 2.774021 2.872449 4.093192 7.682963 8.982136 1.107656 4.741517 6.134877 2.382102 4.519989 6.745709 9.506437 9.680780 0.000000 9.087918 2.133660 7.974519 6.520656 5.195017 4.226082 5.137557 2.777035 2.877576 4.095624 7.689345 8.989359 1.107685 4.747917 6.138112 2.387940 4.520826 6.751997 9.684144 9.518044 1.810285 0.000000 10.291847 2.048315 8.665855 7.527534 6.118522 5.364449 5.724832 3.327840 3.961204 4.434065 8.579700 9.984387 1.099763 6.048765 6.609405 3.684697 4.491256 7.906509 10.557285 10.562064 1.804390 1.804236 0.000000 1.8860640 0.2658980 0.2337534 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4672 LenP2D= 15669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.41D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.17326266309 -1013.10827339040 0.064989272684 -1013.29712302923 -0.188849638829 -1013.34820993688 -0.051086907646 -1013.40434958349 -0.056139646614 -1013.40622810129 -0.001878517796 -1013.40671894898 -0.000490847689 -1013.40680499513 -0.000086046151 -1013.40681049641 -0.000005501287 -1013.40688326628 -0.000072769863 -1013.40688332982 -0.000000063548 -1013.40688342314 -0.000000093314 -1013.40688349054 -0.000000067399 -1013.40688349499 -0.000000004449 -1013.40688349573 -0.000000000745 -1013.40688349576 -0.000000000028 -1013.40688349574 0.000000000024 -1013.40688350 17 1.010434710823e+03 -4.040198965692e+03 1.188955450752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10475937e+00 2.09459669e+00 5.48454667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.029618428 -0.007157343 -0.032504159 0.018650480 -0.030121196 -0.001876237 0.007278757 -0.048090214 0.000178766 -0.020409444 0.003478441 0.002809983 -0.007254507 -0.006457195 0.000364297 0.000730128 0.006152505 0.000115824 0.014582019 -0.022933912 -0.001279394 -0.001734362 0.012427793 0.000491250 -0.010451056 0.019536363 0.001108743 0.000117596 -0.008301788 -0.000043765 0.008307086 0.044948523 0.003131136 0.014095002 0.012938850 0.024691765 0.019885240 0.000577126 -0.001437721 -0.002734921 0.006502947 0.000271103 -0.010777222 0.001479994 0.000521285 0.006360198 0.000724920 -0.000454378 0.003311860 -0.004111069 -0.000332394 -0.003893311 0.003439578 -0.000418405 -0.000618361 0.006548332 0.000940136 -0.003525236 -0.001933141 0.003281600 -0.002228955 0.007983982 0.004465758 -0.002862912 0.008103318 -0.003722521 0.002790350 -0.005736813 -0.000302673 0.048090214 0.013001399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.43327802614 -1013.43336988801 -0.000091861862 -1013.43336703062 0.000002857391 -1013.43337065192 -0.000003621302 -1013.43344766481 -0.000077012893 -1013.43344760974 0.000000055075 -1013.43344775546 -0.000000145721 -1013.43344782420 -0.000000068749 -1013.43344786489 -0.000000040690 -1013.43344786605 -0.000000001155 -1013.43344786606 -0.000000000011 -1013.43344786606 0.000000000001 -1013.43344786608 -0.000000000019 -1013.43344787 13 1.009491909312e+03 -4.015565198769e+03 1.177146824147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.05105 -0.01299 0.01420 -0.01442 -0.04635 0.04799 0.00438 0.00285 -0.00807 0.00046 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22403 0.97421 1.01180 1.08377 0.92685 1.80183 1.78324 1.80217 0.22778 0.22927 0.22792 0.90628 0.67019 0.91008 0.98475 0.60574 0.96935 1.13233 0.85936 0.94564 0.90173 0.97186 1.15710 1.29987 0.17409 0.35199 0.46823 1.13254 0.85917 0.97505 0.86665 1.29695 1.02554 1.04753 0.44111 0.22673 0.38295 1.15913 0.83112 0.82535 0.73502 0.97149 1.01610 1.13708 0.12184 0.18296 0.45241 1.17435 0.81414 0.76194 0.30907 0.80195 0.93974 0.83997 -0.10716 -0.20671 0.18063 1.17434 0.81408 0.74535 0.57163 0.91492 0.91493 0.79523 0.13414 0.14066 0.24803 1.17436 0.81409 0.75236 0.55007 0.93741 0.91492 0.77017 0.06341 0.11501 0.23045 1.17446 0.81405 0.77601 0.31266 0.76971 0.93957 0.82128 -0.04905 -0.06731 0.18348 1.17431 0.81415 0.74674 0.51995 0.92139 0.90676 0.80953 0.05567 0.10345 0.27297 1.17435 0.81408 0.74964 0.56114 0.91501 0.92522 0.78533 0.03727 0.15074 0.23883 1.17450 0.81423 0.79095 0.22227 0.88314 0.85167 0.75939 0.06435 0.04344 0.15377 1.17449 0.81398 0.73673 0.83580 0.92959 0.68541 0.97522 0.18221 0.07626 0.25722 1.17435 0.81432 0.74817 0.68742 0.83843 0.84549 0.95156 0.15553 0.14225 0.18058 0.51503 0.26044 0.50586 0.18750 0.51537 0.24162 0.51086 0.23632 0.48507 0.19471 0.50433 0.19860 0.50436 0.19861 0.51170 0.26774 0.51167 0.26766 0.51284 0.24005 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 Cl O O N C C C C C C C C C H H H H H H H H H H -0.083074 -0.262198 -0.254225 -0.432519 0.492077 -0.453317 -0.322243 0.325124 -0.324933 -0.351614 0.242294 -0.666919 -0.538109 0.224528 0.306636 0.243011 0.252826 0.320223 0.297063 0.297035 0.220557 0.220672 0.247106 0.00000 7.78551943e-01 1.17475546e+00 -3.42700773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9789 2.9859 -0.8711 3.6865 -70.0312 -85.0855 -85.6267 5.9745 -2.2918 -0.1026 10.2166 -4.8377 -5.3789 5.9745 -2.2918 -0.1026 125.4091 -82.1316 -22.8177 52.0448 -11.0743 -15.4814 16.8500 -28.0043 -11.9449 -9.6360 -4104.1365 -821.3185 -150.0756 536.6042 20.1483 324.2502 40.5063 92.4067 58.1043 -1025.4638 -790.9459 -173.3904 34.4134 48.9624 107.2227 0 -1013.4334479 3.911E-9 9.062E-5 7.5957977,-3.5966875,-3.9991102,4.441898,-1.7038852,-0.0762475 C01 [X(C9H10Cl1N1O2)] 0.7785519 1.1747555 -0.3427008 @ 0.000004315 -0.000266603 0.000040527 0.000054966 -0.000114869 -0.000024317 0.000091740 0.000178519 -0.000075204 0.000003363 0.000133610 -0.000093707 -0.000035324 -0.000027367 0.000031957 0.000033437 -0.000005224 0.000023729 0.000102936 -0.000083134 -0.000017042 -0.000105702 0.000069676 0.000020780 -0.000036167 0.000043831 -0.000025810 -0.000042771 0.000010317 -0.000005982 -0.000152240 -0.000346717 0.000158556 0.000004328 0.000412055 -0.000046701 0.000081836 0.000015595 0.000022630 -0.000002991 0.000009226 0.000003399 -0.000049915 0.000031786 0.000016615 0.000013249 -0.000021721 0.000002775 0.000013583 0.000001091 -0.000002247 0.000059834 -0.000015559 0.000004278 0.000002778 -0.000037646 -0.000012096 -0.000005272 -0.000010981 -0.000018112 -0.000010467 0.000016709 -0.000007722 -0.000007423 0.000012575 -0.000004353 -0.000018093 -0.000005170 0.000008047 189.55479999999994 AuxInfo=1/0/N:13,6,7,9,10,12,5,8,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s6s8;s7s8;s3s4;s1s11;s2;s6;s7;s9;s10;s4;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000031123 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.55479999999994 0 1 AuxInfo=1/0/N:13,6,7,9,10,12,5,8,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s6s8;s7s8;s3s4;s1s11;s2;s6;s7;s9;s10;s4;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31571.inp" -scrdir="/scratch/" chk=000031123-Freq.chk nprocshared=8 mem=21GB #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 000031123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000457 0.000098 0.012799 0.003442 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.416014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.4930263977 158 364 158 52 52 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 23 23 23 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 0 189.55479999999994 AuxInfo=1/0/N:13,6,7,9,10,12,5,8,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s6s8;s7s8;s3s4;s1s11;s2;s6;s7;s9;s10;s4;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.560109 0.000000 4.082981 6.633316 0.000000 3.033496 5.662269 2.363549 0.000000 4.400715 4.234619 3.019226 1.427927 0.000000 4.933652 3.759931 4.411968 2.432884 1.416042 0.000000 5.524213 3.692437 2.941641 2.504659 1.422785 2.451422 0.000000 7.161910 1.403228 5.372096 4.261514 2.834826 2.441551 2.454456 0.000000 6.343937 2.498544 5.420103 3.739482 2.459421 1.410446 2.840658 1.417113 0.000000 6.802862 2.385943 4.295104 3.771906 2.444001 2.812798 1.404811 1.417247 2.451302 0.000000 2.916709 6.618378 1.271648 1.373436 2.521638 3.749712 3.056074 5.255143 4.970020 4.456409 0.000000 1.904536 8.067510 2.380965 2.485801 3.866588 4.889229 4.577135 6.681941 6.223923 5.970358 1.532716 0.000000 9.231421 1.464241 7.820894 6.526564 5.139302 4.297990 4.903731 2.450969 2.888545 3.725455 7.636170 9.001256 0.000000 4.484343 4.658613 4.918244 2.643765 2.181493 1.097465 3.447610 3.432802 2.168384 3.910256 4.015098 4.863810 4.952254 0.000000 5.566595 4.561115 2.225546 2.750374 2.179707 3.439104 1.091487 3.446428 3.932126 2.175592 2.772539 4.282902 5.866063 4.348026 0.000000 6.931851 2.794502 6.447691 4.598263 3.441804 2.165806 3.934160 2.195036 1.093661 3.452181 5.898700 7.049813 2.591059 2.478682 5.025579 0.000000 7.700280 2.562284 4.746485 4.674635 3.442516 3.906752 2.176763 2.164453 3.433000 1.094154 5.154879 6.687576 4.023094 5.004171 2.520975 4.346891 0.000000 2.391007 6.174357 3.225273 1.027092 2.097929 2.564206 3.397004 4.780052 3.972226 4.541731 2.035159 2.554594 6.853530 2.324593 3.761937 4.643965 5.520913 0.000000 2.443708 8.624109 2.694122 3.197333 4.505519 5.561157 5.097518 7.259707 6.863914 6.482955 2.165603 1.099728 9.594688 5.561675 4.700218 7.704031 7.133707 3.307732 0.000000 2.444265 8.627408 2.693272 3.198656 4.507145 5.563918 5.098357 7.262522 6.867112 6.484618 2.165616 1.099647 9.598825 5.564880 4.699378 7.707867 7.134916 3.308967 1.804904 0.000000 9.080645 2.133274 7.968638 6.514468 5.189736 4.220357 5.133774 2.774021 2.872448 4.093191 7.682963 8.982135 1.107657 4.741517 6.134876 2.382102 4.519988 6.745709 9.506436 9.680779 0.000000 9.087917 2.133659 7.974519 6.520656 5.195016 4.226081 5.137556 2.777034 2.877576 4.095624 7.689344 8.989359 1.107685 4.747917 6.138111 2.387941 4.520826 6.751996 9.684143 9.518043 1.810285 0.000000 10.291847 2.048316 8.665855 7.527535 6.118522 5.364448 5.724832 3.327841 3.961204 4.434065 8.579701 9.984387 1.099763 6.048766 6.609405 3.684698 4.491257 7.906508 10.557285 10.562064 1.804390 1.804237 0.000000 C9H10ClNO2 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 0 189.55479999999994 AuxInfo=1/0/N:13,6,7,9,10,12,5,8,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s6s8;s7s8;s3s4;s1s11;s2;s6;s7;s9;s10;s4;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8860640 0.2658980 0.2337535 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= 5253 NPrTT= 26408 LenC2= 4672 LenP2D= 15669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.41D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.20505020952 -1012.82017541194 0.384874797585 -1013.25515187835 -0.434976466415 -1013.42197497120 -0.166823092852 -1013.43002883452 -0.008053863315 -1013.43251217376 -0.002483339236 -1013.43313289195 -0.000620718193 -1013.43340625481 -0.000273362858 -1013.43344159135 -0.000035336548 -1013.43345278126 -0.000011189905 -1013.43344059891 0.000012182352 -1013.43344060280 -0.000000003892 -1013.43344071248 -0.000000109682 -1013.43344085632 -0.000000143839 -1013.43344088633 -0.000000030014 -1013.43344088784 -0.000000001507 -1013.43344088794 -0.000000000100 -1013.43344088795 -0.000000000006 -1013.43344089 18 1.009491850225e+03 -4.015565162406e+03 1.177146844895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 2818572288 MDV= 2739580688 LenX= 2739580688 LenY= 2739555283 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912370. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 4.16D+02 1.59D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 1.33D+02 3.23D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 7.21D-01 8.48D-02. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 6.96D-04 4.17D-03. 54 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 2.14D-07 5.25D-05. 9 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 1.60D-11 3.61D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 1.94D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.630 7.739 127.104 0.000 0.023 56.342 329.153 13.222 292.726 -0.025 0.085 83.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT624.900S Mon May 1 11:29:29 2017 -100.71085 -18.79685 -18.75417 -14.05573 -10.02388 -9.97651 -9.96898 -9.95854 -9.95548 -9.92102 -9.91699 -9.90895 -9.90856 -9.18945 -7.01489 -7.00223 -7.00109 -0.97256 -0.96668 -0.87788 -0.79042 -0.77549 -0.69964 -0.68793 -0.66182 -0.63780 -0.57934 -0.56704 -0.52570 -0.50255 -0.47868 -0.44718 -0.44262 -0.42782 -0.41732 -0.40609 -0.39118 -0.38669 -0.37564 -0.37500 -0.36500 -0.35401 -0.33848 -0.32309 -0.30007 -0.28751 -0.28549 -0.27306 -0.25052 -0.23527 -0.22159 -0.18693 -0.05747 -0.05065 -0.04611 -0.00373 0.03895 0.06447 0.07496 0.08806 0.10026 0.10276 0.12996 0.14156 0.14734 0.15736 0.16372 0.17079 0.17187 0.17901 0.18661 0.19397 0.21687 0.22657 0.24753 0.25651 0.26587 0.26985 0.27632 0.28324 0.29249 0.29867 0.30623 0.32303 0.33066 0.33878 0.35084 0.36117 0.37262 0.37401 0.38939 0.39867 0.40284 0.41921 0.43034 0.43948 0.45455 0.47229 0.48479 0.49215 0.50949 0.55612 0.57022 0.59126 0.60788 0.62370 0.63269 0.64809 0.66759 0.68675 0.72015 0.73751 0.75482 0.77330 0.77891 0.81341 0.82322 0.84968 0.87341 0.90196 0.90664 0.93761 0.95474 0.96850 1.01063 1.02213 1.03720 1.03951 1.06127 1.06279 1.07911 1.13153 1.15951 1.21920 1.23879 1.30840 1.34688 1.39520 1.46231 1.67207 1.78436 5.87803 5.89860 5.91517 8.68183 22.27334 22.38792 22.50789 22.53114 22.56304 22.56871 22.61819 22.70164 22.76795 31.48561 41.53149 41.55421 217.56056 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 Cl O O N C C C C C C C C C H H H H H H H H H H -0.083075 -0.262217 -0.254318 -0.432613 0.492131 -0.453276 -0.322315 0.325175 -0.324977 -0.351636 0.242521 -0.666940 -0.538099 0.224529 0.306616 0.243009 0.252840 0.320229 0.297057 0.297032 0.220562 0.220672 0.247094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N C C C C C C C C C -0.083075 -0.262217 -0.254318 -0.112385 0.492131 -0.228746 -0.015700 0.325175 -0.081968 -0.098796 0.242521 -0.072851 0.150229 0.00000 -6.03492304e-01 -1.31883215e+00 8.02328693e-04 2.01630377e+02 7.73885063e+00 1.27103940e+02 2.19013518e-04 2.27979553e-02 5.63417342e+01 -4.0086 0.0031 0.0031 0.0033 2.2201 5.7335 39.9608 52.9739 80.0461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9025 52.9289 80.0427 90.5209 108.8863 173.5766 180.3777 221.7757 246.8179 334.2786 364.2877 375.0211 414.8653 416.9674 484.3407 517.9089 565.5496 596.3871 630.8445 673.2305 721.0389 730.8910 750.7090 806.3975 845.7626 849.7279 902.6489 924.3021 944.6763 983.0506 987.7393 1001.8965 1113.9058 1119.6370 1147.3296 1157.8940 1182.9127 1210.1083 1226.9780 1255.5895 1273.5036 1308.8086 1379.4241 1418.7853 1427.8237 1438.1771 1468.3899 1473.6165 1503.2496 1532.0986 1596.0794 1604.7318 1630.5592 2958.3503 3045.7131 3070.0981 3118.2919 3125.8887 3152.6797 3163.4338 3166.5548 3193.2480 3459.2519 4.9663 4.4864 3.1504 8.4971 3.6529 9.3645 3.1285 3.9470 1.2195 6.8692 7.9749 5.0283 3.0171 7.2101 4.3334 2.5087 3.0608 5.4525 7.0079 6.4210 2.0016 1.5571 5.6735 1.3651 5.7905 1.5143 1.7033 1.3935 6.6381 1.3189 8.4131 2.6629 1.2591 1.3215 1.1102 1.3230 1.2296 3.4619 2.7595 1.1927 2.2945 1.3807 6.3733 1.1534 3.3753 1.1719 1.0499 1.0762 2.4091 2.3219 4.9098 6.5599 6.4362 1.0331 1.1039 1.0564 1.0900 1.0992 1.1096 1.0905 1.0935 1.0959 1.0764 0.0047 0.0074 0.0119 0.0410 0.0255 0.1662 0.0600 0.1144 0.0438 0.4522 0.6235 0.4167 0.3060 0.7386 0.5989 0.3965 0.5768 1.1426 1.6432 1.7147 0.6131 0.4901 1.8839 0.5230 2.4404 0.6442 0.8177 0.7014 3.4903 0.7510 4.8360 1.5749 0.9205 0.9760 0.8610 1.0450 1.0137 2.9869 2.4477 1.1078 2.1925 1.3935 7.1451 1.3679 4.0543 1.4282 1.3338 1.3769 3.2075 3.2113 7.3693 9.9530 10.0822 5.3272 6.0333 5.8664 6.2446 6.3281 6.4980 6.4295 6.4599 6.5839 7.5891 2.1615 0.0658 16.0112 0.5580 5.7032 5.3644 1.7547 7.7301 0.1217 1.6120 8.1221 2.0719 0.0055 17.3349 22.2326 24.7226 3.6039 5.8681 4.4420 89.1821 19.8094 21.4272 9.8182 49.7135 1.0647 75.4043 10.3710 3.0684 1.1002 1.7394 45.0688 17.2028 0.1994 22.4128 0.4827 2.5371 56.2484 6.7215 201.9667 21.1854 20.5443 1.1019 68.0356 26.2639 0.7590 12.2094 13.7636 86.1146 139.7828 328.7454 131.8576 253.6648 3.0701 74.3280 50.8226 5.7942 19.3641 20.6521 0.9993 4.7856 10.1674 4.6099 68.8203 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.42 0.00 0.00 0.24 0.00 0.00 -0.31 0.00 0.00 0.37 0.00 0.00 -0.12 0.05 0.17 -0.23 -0.05 -0.17 -0.23 0.05 -0.14 -0.11 -0.04 0.14 -0.11 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 0.30 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 -0.23 -0.08 -0.06 0.21 0.08 0.06 0.21 0.14 0.08 0.33 -0.14 -0.08 0.33 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 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