Gaussian 09 GINC-KIMIK2019 CBGUSER 000225465 EM64L-G09RevD.01 9-Dec-2017 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 164.11979999999994 0 1 AuxInfo=1/0/N:13,12,10,9,7,11,5,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s2s4;s5;s3s6;s4;s5;s7s8;s9;s10s12;s7;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7766.inp" -scrdir="/scratch/" chk=000225465.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 000225465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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 1 2 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 3 6 20 21 8 5 6 9 7 10 8 11 14 11 12 15 13 16 17 13 18 19 1.2082 1.368 1.0254 1.0055 1.4088 1.418 1.4582 1.4238 1.4387 1.4268 1.4236 1.3618 1.0878 1.4379 1.3773 1.0902 1.3764 1.0896 1.0948 1.419 1.0883 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 1 5 5 6 4 4 7 2 2 4 5 5 11 3 3 6 4 4 12 5 5 13 7 7 8 9 9 13 10 10 12 2 2 2 3 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 13 13 13 20 21 21 8 6 9 9 7 10 10 4 8 8 11 14 14 6 11 11 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 120.4731 122.0678 117.4591 119.418 118.6415 118.9591 122.3994 120.2883 119.1706 120.5412 120.2948 119.9199 119.7853 120.6994 118.2729 121.0277 126.4005 114.3971 119.2023 120.9328 119.5885 119.4787 120.6078 118.6812 120.7111 121.3833 121.3089 117.3078 120.022 120.8138 119.1641 120.3077 120.6925 118.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 1 1 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 2 2 4 4 5 5 14 14 3 3 6 6 4 4 15 15 5 5 16 16 9 9 18 18 2 2 2 2 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 6 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 8 4 8 6 11 7 10 7 10 2 8 2 8 12 15 12 15 11 14 11 14 13 16 13 16 3 11 3 11 8 17 8 17 7 17 7 17 13 18 13 18 12 19 12 19 10 19 10 19 179.9974 -0.0032 0.0277 -179.9728 -0.0015 179.9974 -0.0113 179.9898 179.9865 -0.0124 -179.9859 0.0146 0.0164 -179.9831 0.0101 -179.9861 -179.9922 0.0115 0.0032 -179.9956 -179.998 0.0033 0.0058 -179.9937 -179.993 0.0074 -0.0104 179.9908 179.9891 -0.0097 0.002 179.9999 -179.9993 -0.0014 -179.9975 0.0044 0.0014 -179.9966 -0.001 -179.9993 179.9953 -0.003 0.0034 -179.9952 -179.9971 0.0043 -0.0059 179.9927 179.9925 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4215 LenP2D= 15078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.12D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01519 0.01642 0.01663 0.01688 0.01722 0.01752 0.01952 0.01965 0.01968 0.02027 0.02043 0.02074 0.02108 0.02115 0.02158 0.02235 0.02253 0.10302 0.13006 0.14690 0.15979 0.16000 0.16001 0.16003 0.16016 0.16242 0.20249 0.22020 0.22457 0.22794 0.24361 0.24526 0.24938 0.28219 0.34133 0.34536 0.34757 0.34863 0.34885 0.35030 0.35121 0.36305 0.36963 0.37572 0.39450 0.39947 0.40513 0.42436 0.43190 0.43869 0.47104 0.47848 0.49969 0.51374 0.51639 0.59962 1.01205 RFO step: Lambda=-1.36930521D-07. 1 2 0.00011302 0.00000001 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.50147 2.57891 1.97918 1.92426 2.66917 2.72877 2.75828 2.70108 2.73241 2.70138 2.73529 2.60986 2.06894 2.72377 2.64603 2.07249 2.64535 2.07123 2.06872 2.69399 2.06877 2.06977 1.99352 2.13155 2.15811 2.03880 2.07487 2.07736 2.13095 2.10194 2.07175 2.10950 2.14210 2.06237 2.07872 2.10096 2.07263 2.10959 2.19790 1.99243 2.09285 2.11426 2.10558 2.06335 2.11553 2.07001 2.09764 2.11704 2.13459 2.03156 2.09203 2.09676 2.09439 2.09543 2.09748 2.09027 -3.14151 0.00008 0.00000 -3.14159 0.00011 3.14133 0.00034 -3.14133 -3.14140 0.00012 3.14149 -0.00010 0.00005 -3.14154 -0.00016 3.14144 3.14128 -0.00030 -0.00024 3.14141 3.14143 -0.00010 -0.00001 -3.14159 3.14151 -0.00007 -0.00063 3.14136 3.14097 -0.00023 -0.00011 -3.14149 3.14142 0.00004 -3.14090 0.00050 0.00035 -3.14145 0.00009 -3.14155 -3.14151 0.00003 -0.00006 -3.14151 3.14152 0.00007 0.00002 3.14147 -3.14153 -0.00008 0.00006 0.00010 0.00009 -0.00002 -0.00010 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00013 0.00004 0.00001 0.00002 0.00004 0.00000 0.00004 0.00001 0.00001 0.00003 0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00007 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00012 -0.00001 0.00014 -0.00002 -0.00017 -0.00005 0.00000 -0.00003 0.00001 -0.00003 0.00002 -0.00005 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00009 -0.00011 0.00002 -0.00010 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00012 0.00015 0.00015 -0.00001 -0.00019 0.00009 -0.00005 0.00005 0.00001 0.00008 0.00036 0.00010 0.00006 0.00009 0.00011 0.00002 0.00010 0.00005 0.00002 0.00010 0.00006 0.00004 0.00007 0.00007 -0.00014 0.00005 0.00011 0.00002 -0.00013 0.00002 0.00006 -0.00008 0.00019 -0.00012 -0.00007 -0.00009 -0.00003 0.00011 -0.00009 0.00020 -0.00011 -0.00009 0.00007 0.00002 -0.00006 0.00001 0.00005 0.00014 0.00009 -0.00023 0.00009 0.00007 -0.00015 -0.00002 0.00012 -0.00010 0.00002 -0.00003 0.00007 0.00002 0.00009 0.00009 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00024 0.00013 0.00028 -0.00002 -0.00035 0.00004 -0.00005 0.00002 0.00002 0.00005 0.00038 0.00005 0.00004 0.00010 0.00008 0.00001 0.00008 0.00003 0.00002 0.00006 0.00005 0.00002 0.00016 -0.00005 -0.00012 -0.00006 0.00011 0.00003 -0.00015 0.00001 0.00004 -0.00005 0.00015 -0.00008 -0.00006 -0.00005 -0.00003 0.00009 -0.00005 0.00017 -0.00013 -0.00008 0.00003 0.00005 -0.00005 0.00002 0.00004 0.00012 0.00007 -0.00019 0.00007 0.00006 -0.00013 -0.00001 0.00010 -0.00009 0.00005 -0.00001 0.00007 0.00001 0.00012 0.00013 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 2.50171 2.57905 1.97946 1.92424 2.66882 2.72881 2.75823 2.70110 2.73243 2.70143 2.73567 2.60991 2.06897 2.72387 2.64612 2.07250 2.64543 2.07126 2.06874 2.69405 2.06882 2.06979 1.99368 2.13150 2.15800 2.03874 2.07498 2.07740 2.13081 2.10194 2.07180 2.10945 2.14225 2.06228 2.07865 2.10091 2.07260 2.10968 2.19786 1.99261 2.09272 2.11418 2.10560 2.06340 2.11548 2.07003 2.09768 2.11716 2.13465 2.03137 2.09210 2.09682 2.09426 2.09542 2.09758 2.09019 -3.14146 0.00007 0.00007 -3.14158 0.00023 3.14146 0.00033 -3.14134 -3.14143 0.00009 3.14146 -0.00007 0.00004 -3.14150 -0.00013 3.14147 3.14129 -0.00029 -0.00025 3.14140 3.14142 -0.00012 0.00000 -3.14159 3.14152 -0.00007 -0.00058 3.14139 3.14095 -0.00026 -0.00009 -3.14149 3.14144 0.00004 -3.14091 0.00050 0.00034 -3.14143 0.00008 -3.14155 -3.14152 0.00003 -0.00005 -3.14151 3.14154 0.00008 0.00001 3.14147 -3.14154 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000028 0.000401 0.000113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.195417e-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 1 2 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 3 6 20 21 8 5 6 9 7 10 8 11 14 11 12 15 13 16 17 13 18 19 1.3237 1.3647 1.0473 1.0183 1.4125 1.444 1.4596 1.4293 1.4459 1.4295 1.4475 1.3811 1.0948 1.4414 1.4002 1.0967 1.3999 1.096 1.0947 1.4256 1.0947 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 6 6 20 1 5 5 6 4 4 7 2 2 4 5 5 11 3 3 6 4 4 12 5 5 13 7 7 8 9 9 13 10 10 12 2 2 2 3 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 13 13 13 20 21 21 8 6 9 9 7 10 10 4 8 8 11 14 14 6 11 11 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 114.2203 122.1288 123.6508 116.8145 118.8813 119.0241 122.0946 120.432 118.7026 120.8654 122.7334 118.1649 119.1017 120.3763 118.753 120.8707 125.9306 114.158 119.9114 121.138 120.6406 118.2213 121.2111 118.6028 120.1861 121.2973 122.3028 116.3999 119.8646 120.1355 119.9998 120.0595 120.1765 119.7639 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 21 21 1 1 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 2 2 4 4 5 5 14 14 3 3 6 6 4 4 15 15 5 5 16 16 9 9 18 2 2 2 2 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 12 12 12 6 6 6 6 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 8 4 8 6 11 7 10 7 10 2 8 2 8 12 15 12 15 11 14 11 14 13 16 13 16 3 11 3 11 8 17 8 17 7 17 7 17 13 18 13 18 12 19 12 19 10 19 10 -179.9952 0.0048 0.0003 -179.9998 0.0064 179.9849 0.0195 -179.9849 -179.989 0.0066 179.9941 -0.0059 0.0028 -179.9972 -0.0091 179.9915 179.9821 -0.0173 -0.0137 179.9897 179.9908 -0.0058 -0.0004 -179.9998 179.9951 -0.0043 -0.0359 179.9867 179.964 -0.0133 -0.0062 -179.9941 179.9903 0.0024 -179.9601 0.0284 0.0198 -179.9916 0.0053 -179.9975 -179.9953 0.002 -0.0034 -179.9952 179.9959 0.0042 0.0011 179.9928 -179.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,9,7,11,5,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s2s4;s5;s3s6;s4;s5;s7s8;s9;s10s12;s7;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.662960 0.000000 1.208152 2.942417 0.000000 4.296131 2.451621 3.829037 0.000000 5.023126 3.725759 4.247211 1.417969 0.000000 2.848520 1.368017 2.528151 1.458208 2.473704 0.000000 4.687564 4.210665 3.664393 2.477513 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13251 0.85909 0.97486 0.90425 1.33424 1.06958 0.96476 0.44118 0.21399 0.36149 1.15906 0.83129 0.82045 0.76299 1.03073 0.96794 1.15361 0.25464 0.17161 0.51058 1.16007 0.82979 0.93479 0.76849 1.00984 1.05669 0.74650 0.17514 0.07949 0.21934 1.17425 0.81382 0.74899 0.45423 0.89678 0.92879 0.81653 -0.10441 -0.19740 0.22623 1.17435 0.81378 0.75987 0.43939 0.93428 0.92397 0.75512 -0.08541 -0.36271 0.19862 1.17443 0.81381 0.76972 0.34564 0.94564 0.85881 0.75257 -0.08239 -0.00866 0.17488 1.17429 0.81404 0.74728 0.53159 0.92727 0.92920 0.79364 0.15092 0.14448 0.26002 1.17426 0.81390 0.75909 0.37876 0.84798 0.92212 0.85712 0.04255 0.04209 0.25188 1.17433 0.81402 0.75231 0.51400 0.93328 0.93333 0.76719 0.05763 0.13940 0.24995 1.17435 0.81398 0.75418 0.54168 0.91985 0.95154 0.75905 0.07003 0.20065 0.24304 1.17439 0.81399 0.75506 0.55701 0.95824 0.92250 0.73600 0.06705 0.11608 0.22183 1.17437 0.81412 0.75339 0.52879 0.93646 0.92846 0.76160 0.07011 0.06964 0.23689 1.17439 0.81411 0.75691 0.52251 0.95206 0.92045 0.74657 0.14060 -0.03215 0.23505 0.51846 0.23782 0.52295 0.27409 0.51816 0.23131 0.51053 0.23415 0.51856 0.24340 0.51784 0.24539 0.46817 0.16699 0.50190 0.18494 5.0009 -1.6415 0.1480 5.2655 -85.0875 -59.6436 -79.1172 0.5912 -0.2647 -0.0773 -10.4714 14.9725 -4.5011 0.5912 -0.2647 -0.0773 109.9690 -9.8315 3.6028 1.5715 6.5511 5.1723 -10.7365 1.4220 1.2664 0.0601 -2372.6851 -664.1701 -85.6117 -62.5350 -33.7751 -16.2915 0.7342 -29.5202 1.8525 -464.1356 -399.1154 -167.3830 -0.9623 -8.1387 -8.3630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,9,7,11,5,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s2s4;s5;s3s6;s4;s5;s7s8;s9;s10s12;s7;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.569872 0.000000 1.323722 2.921052 0.000000 4.312117 2.479339 3.843079 0.000000 5.083359 3.768375 4.266816 1.444003 0.000000 2.858987 1.364703 2.547467 1.459621 2.500331 0.000000 4.783175 4.244783 3.685879 2.508186 1.445931 2.881551 0.000000 2.331127 2.412944 1.412463 2.506136 2.861054 1.447453 2.460300 0.000000 5.288527 2.957667 5.069354 1.429348 2.476081 2.527947 3.803821 3.830526 0.000000 6.493207 4.949692 5.695616 2.472117 1.429507 3.801437 2.501001 4.290556 2.824033 0.000000 3.604143 3.729978 2.395607 2.876221 2.453105 2.500668 1.381081 1.441357 4.304678 3.759042 0.000000 6.634916 4.357202 6.296582 2.464448 2.854723 3.808936 4.300652 4.970158 1.400219 2.447686 5.140447 0.000000 7.153133 5.188839 6.559789 2.849248 2.465160 4.308651 3.786378 5.154860 2.445593 1.399860 4.918070 1.425599 0.000000 5.737956 5.339617 4.553763 3.489010 2.193715 3.976250 1.094834 3.458240 4.667861 2.719114 2.158176 4.920641 4.115030 0.000000 5.205166 2.664962 5.263943 2.200835 3.478171 2.779299 4.703052 4.214904 1.096716 3.920402 4.977710 2.148429 3.429538 5.642344 0.000000 7.206321 5.906888 6.270412 3.460962 2.178300 4.675291 2.710404 4.912168 3.920078 1.096050 4.085789 3.443905 2.168841 2.466989 5.016441 0.000000 3.846257 4.574256 2.525043 3.969858 3.463526 3.466709 2.172945 2.163118 5.398771 4.669450 1.094719 6.216882 5.909697 2.527896 6.049718 4.818517 0.000000 7.441109 5.018391 7.227165 3.455460 3.949459 4.693087 5.395384 5.948682 2.167543 3.437336 6.211785 1.094746 2.188941 5.997122 2.468525 4.346155 7.294363 0.000000 8.247085 6.262255 7.631224 3.944505 3.456722 5.403923 4.667350 6.221821 3.434829 2.168094 5.887282 2.186828 1.095273 4.809455 4.325642 2.501521 6.830764 2.516694 0.000000 1.699542 1.047336 2.448321 3.382382 4.532856 2.032746 4.738150 2.498279 3.998739 5.814491 3.935219 5.396328 6.172508 5.814142 3.688584 6.707869 4.581356 6.064756 7.256395 0.000000 3.490793 1.018276 3.938427 2.720176 4.144954 2.092222 4.891737 3.358279 2.666556 5.121966 4.583081 4.022418 5.081666 5.973188 2.025353 6.159626 5.497837 4.490146 6.099003 1.820915 0.000000 1.8123962 0.5853932 0.4424761 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4211 LenP2D= 15030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.618713983436 -569.681223862456 -0.062509879019 -569.755780399832 -0.074556537376 -569.363567556033 0.392212843798 -569.754193457819 -0.390625901786 -569.796227791845 -0.042034334025 -569.797007792301 -0.000780000456 -569.797054607801 -0.000046815500 -569.797057660264 -0.000003052462 -569.797058829361 -0.000001169097 -569.797029850209 0.000028979152 -569.797029983717 -0.000000133507 -569.797029928022 0.000000055694 -569.797029997054 -0.000000069031 -569.797030004109 -0.000000007055 -569.797030004220 -0.000000000112 -569.797030004277 -0.000000000057 -569.797030004279 -0.000000000002 -569.797030004 18 5.677353042321e+02 -2.768537457166e+03 9.105447408234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96751131e+00 -6.45805701e-01 5.82097545e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.050782066 -0.120288026 -0.000624799 -0.007703745 -0.004968733 -0.000166105 0.032564500 0.118589440 0.000145291 -0.008252345 -0.008668141 -0.000164477 0.001970506 0.014202573 -0.000047357 0.003422289 -0.009584257 0.000148997 0.015752105 0.004745105 0.000403283 0.012932144 0.009069131 0.000308942 -0.014554734 -0.005636758 -0.000347055 -0.009314862 0.009539280 -0.000319250 -0.017982540 -0.001280395 -0.000473404 0.013737651 -0.001578278 0.000373444 0.014297627 -0.006355345 0.000424942 0.001289542 0.004781535 0.000003576 0.001524093 -0.004568725 0.000074222 0.000999608 0.004087899 -0.000003715 -0.001981646 -0.001640764 -0.000044241 0.002440354 -0.003886797 0.000086901 0.003134032 0.001373425 0.000074281 -0.003252033 0.008615508 -0.000160601 0.009759522 -0.006547676 0.000307124 0.120288026 0.023482625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -569.813258135707 -569.813356136388 -0.000098000681 -569.813226991629 0.000129144759 -569.813378528439 -0.000151536809 -569.813389852062 -0.000011323624 -569.813390528705 -0.000000676643 -569.813297172295 0.000093356410 -569.813297280867 -0.000000108572 -569.813297212183 0.000000068683 -569.813297303361 -0.000000091177 -569.813297317717 -0.000000014356 -569.813297318986 -0.000000001269 -569.813297319192 -0.000000000206 -569.813297319193 -0.000000000002 -569.813297319201 -0.000000000008 -569.813297319 15 5.670555985512e+02 -2.754391017626e+03 9.038837726871e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776079 -14.070146 -14.037456 -9.990710 -9.943146 -9.941346 -9.940050 -9.934205 -9.929302 -9.928010 -9.925221 -9.920382 -9.914461 -0.993939 -0.877366 -0.807718 -0.772478 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1.166410 1.196102 1.229329 1.295465 1.372068 1.414370 1.435700 1.458207 1.618351 22.229681 22.460179 22.550627 22.562634 22.594046 22.647992 22.667330 22.706978 22.745920 22.768402 31.467636 31.476664 41.485125 29.118122 22.047485 22.044955 15.955352 15.952621 15.953284 15.953819 15.954578 15.955702 15.955688 15.954222 15.954170 15.954217 2.483319 1.904936 1.553376 1.699369 1.819509 1.670685 1.723644 1.852192 1.499732 1.608213 1.558396 1.336428 1.467981 1.353399 1.670221 1.443341 1.443895 1.651937 1.127209 1.512725 1.432700 1.338903 1.403468 1.508699 1.394995 1.523196 1.987299 1.150554 1.288071 1.367043 1.529642 2.468507 2.066986 1.479917 1.627885 1.574427 1.370968 1.747854 1.287563 1.495512 1.251523 1.266139 1.881862 1.699392 1.381288 1.980924 1.803614 1.587650 1.352324 1.388975 1.200067 1.221859 1.682508 1.270012 1.421776 1.474578 1.702728 1.304555 1.400084 2.010039 2.050463 1.478284 1.863254 1.505544 1.426902 2.051190 1.745373 1.743195 1.745021 1.520870 1.580516 2.208458 2.409621 2.485139 1.531838 2.272510 2.091113 2.138194 2.213121 1.573154 2.005164 1.902780 2.337238 1.733172 2.792341 2.068946 2.444784 1.734333 3.294088 2.250190 2.908644 2.950509 2.535994 2.441503 1.998401 2.258197 2.212051 2.157362 2.694203 2.998370 2.915367 2.841493 2.971668 2.904795 2.893454 2.945352 2.858341 2.921438 2.712424 2.896131 2.676939 2.732569 2.972798 2.676702 2.881906 3.145069 3.598279 3.197235 3.378071 4.936826 57.415285 57.407882 57.401020 57.404355 57.412970 57.403007 57.401687 57.397763 57.391342 57.376575 80.065322 80.071324 105.847621 5.670555985512D+02 PT1019.700S Sat Dec 9 23:15:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.255971 -0.662905 0.019846 0.242180 0.448739 0.255547 -0.472743 -0.089744 -0.335437 -0.428361 -0.322157 -0.273828 -0.230501 0.243712 0.202959 0.250533 0.255322 0.238045 0.236761 0.364846 0.313159 0.00000 -9.94135 -9.94005 -9.93420 -9.92930 -9.92801 -9.92522 -9.92038 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13269 0.85901 0.98000 0.94009 1.31772 0.98709 0.99200 0.47730 0.22536 0.40642 1.15914 0.83119 0.82537 0.77982 1.04739 0.96320 1.11770 0.27366 0.16528 0.49000 1.16031 0.82963 0.94181 0.82781 1.00129 0.98325 0.74102 0.17565 0.09193 0.24427 1.17428 0.81384 0.74812 0.46688 0.89355 0.91923 0.81353 -0.11307 -0.21767 0.22803 1.17438 0.81381 0.75898 0.45655 0.93035 0.91350 0.75241 -0.09423 -0.35568 0.20187 1.17445 0.81381 0.76978 0.36482 0.94068 0.86095 0.74394 -0.09226 -0.00725 0.17764 1.17433 0.81406 0.74705 0.54971 0.91841 0.92573 0.78693 0.15207 0.13947 0.26129 1.17430 0.81394 0.75984 0.39836 0.84403 0.91923 0.84332 0.01349 0.05320 0.25040 1.17437 0.81404 0.75203 0.53459 0.92461 0.93036 0.75966 0.06411 0.13760 0.25096 1.17438 0.81400 0.75321 0.55970 0.91368 0.94484 0.75565 0.06435 0.19833 0.24682 1.17440 0.81401 0.75520 0.56495 0.95247 0.91745 0.73601 0.06820 0.10843 0.22547 1.17440 0.81414 0.75358 0.53837 0.92681 0.92415 0.75719 0.06942 0.06657 0.24071 1.17443 0.81413 0.75744 0.53345 0.94649 0.91382 0.73969 0.13802 -0.02563 0.23709 0.51462 0.24240 0.51886 0.27592 0.51517 0.23775 0.50988 0.23245 0.51538 0.24884 0.51522 0.24947 0.45000 0.17974 0.49420 0.19016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.317676 -0.652732 0.003048 0.273271 0.448062 0.253437 -0.469060 -0.070112 -0.342325 -0.424960 -0.316596 -0.265348 -0.228935 0.242987 0.205212 0.247078 0.257675 0.235776 0.235302 0.370259 0.315636 0.00000 2.26544843e+00 -4.79484512e-01 6.56088333e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7582 -1.2187 0.1668 5.8881 -87.3628 -59.7359 -79.6457 -1.0244 -0.3242 -0.1326 -11.7813 15.8456 -4.0642 -1.0244 -0.3242 -0.1326 124.0160 -5.7693 3.6727 4.5376 12.8291 5.5474 -10.1066 2.0301 1.3310 0.2255 -2442.6890 -679.8868 -86.5889 -90.6311 -35.0756 -33.7008 0.2211 -30.4000 1.5933 -477.3228 -410.0820 -170.7241 -1.6908 -8.4119 -11.6967 0 -569.8132973 4.329E-9 4.891E-5 -8.7591387,11.7808034,-3.0216647,-0.7615944,-0.2410083,-0.0986203 C01 [X(C10H8N2O1)] 2.2654484 -0.4794845 0.0656088 @ 0.000006760 -0.000084378 0.000013659 0.000037596 -0.000034335 0.000004564 0.000100238 0.000050494 -0.000001380 -0.000039166 0.000042066 -0.000001587 -0.000017452 -0.000003035 -0.000002537 0.000188887 -0.000074709 0.000011516 0.000018863 0.000025226 -0.000001574 -0.000227225 0.000090555 -0.000003711 -0.000040830 -0.000039805 -0.000001318 -0.000010501 0.000046090 -0.000003610 0.000025870 -0.000012670 0.000001719 0.000002013 0.000009438 -0.000001563 0.000035257 0.000022730 -0.000002891 -0.000001386 0.000009115 -0.000002370 0.000010028 0.000001050 0.000000527 -0.000010451 0.000020969 -0.000005299 -0.000031333 -0.000021698 -0.000000096 0.000031174 0.000012602 -0.000001290 0.000010018 0.000004029 -0.000004475 -0.000078919 -0.000064968 -0.000003057 -0.000009440 0.000001233 0.000004771 164.11979999999994 AuxInfo=1/0/N:13,12,10,9,7,11,5,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s2s4;s5;s3s6;s4;s5;s7s8;s9;s10s12;s7;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000225465 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,12,10,9,7,11,5,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s2s4;s5;s3s6;s4;s5;s7s8;s9;s10s12;s7;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5401.inp" -scrdir="/scratch/" chk=000225465-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 000225465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000309 0.000081 0.002272 0.000630 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.986315e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.6383625298 146 344 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,9,7,11,5,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s2s4;s5;s3s6;s4;s5;s7s8;s9;s10s12;s7;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.569873 0.000000 1.323721 2.921052 0.000000 4.312118 2.479339 3.843079 0.000000 5.083359 3.768374 4.266816 1.444002 0.000000 2.858987 1.364703 2.547468 1.459620 2.500330 0.000000 4.783175 4.244783 3.685879 2.508186 1.445931 2.881551 0.000000 2.331128 2.412944 1.412464 2.506135 2.861053 1.447453 2.460300 0.000000 5.288528 2.957667 5.069354 1.429349 2.476081 2.527947 3.803822 3.830526 0.000000 6.493207 4.949691 5.695616 2.472117 1.429507 3.801437 2.501002 4.290556 2.824032 0.000000 3.604143 3.729978 2.395607 2.876221 2.453105 2.500667 1.381081 1.441357 4.304679 3.759043 0.000000 6.634916 4.357201 6.296582 2.464448 2.854723 3.808936 4.300652 4.970157 1.400219 2.447686 5.140447 0.000000 7.153133 5.188839 6.559789 2.849247 2.465160 4.308651 3.786378 5.154859 2.445592 1.399859 4.918070 1.425598 0.000000 5.737955 5.339617 4.553763 3.489010 2.193715 3.976250 1.094834 3.458239 4.667860 2.719114 2.158176 4.920641 4.115030 0.000000 5.205167 2.664962 5.263944 2.200835 3.478171 2.779299 4.703052 4.214904 1.096716 3.920402 4.977710 2.148429 3.429537 5.642343 0.000000 7.206321 5.906888 6.270413 3.460962 2.178300 4.675292 2.710404 4.912169 3.920079 1.096050 4.085790 3.443905 2.168841 2.466989 5.016441 0.000000 3.846257 4.574255 2.525043 3.969858 3.463527 3.466708 2.172945 2.163118 5.398771 4.669451 1.094719 6.216881 5.909697 2.527896 6.049718 4.818518 0.000000 7.441109 5.018391 7.227165 3.455460 3.949459 4.693087 5.395384 5.948681 2.167543 3.437335 6.211785 1.094746 2.188940 5.997122 2.468524 4.346155 7.294363 0.000000 8.247086 6.262255 7.631224 3.944505 3.456722 5.403923 4.667350 6.221821 3.434829 2.168094 5.887283 2.186828 1.095273 4.809456 4.325642 2.501521 6.830764 2.516694 0.000000 1.699542 1.047336 2.448321 3.382382 4.532857 2.032747 4.738151 2.498280 3.998740 5.814492 3.935219 5.396328 6.172508 5.814142 3.688584 6.707870 4.581356 6.064756 7.256395 0.000000 3.490793 1.018276 3.938427 2.720176 4.144954 2.092222 4.891737 3.358279 2.666556 5.121966 4.583081 4.022417 5.081666 5.973187 2.025353 6.159626 5.497837 4.490145 6.099003 1.820916 0.000000 C10H8N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,12,10,9,7,11,5,4,8,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s2s4;s5;s3s6;s4;s5;s7s8;s9;s10s12;s7;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8123965 0.5853932 0.4424761 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= 4465 NPrTT= 23302 LenC2= 4211 LenP2D= 15030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.640617727040 -569.694192278767 -0.053574551727 -569.701290781139 -0.007098502372 -569.391883017233 0.309407763906 -569.788478122885 -0.396595105652 -569.810132333234 -0.021654210349 -569.812948579658 -0.002816246425 -569.813117776813 -0.000169197155 -569.813152654035 -0.000034877222 -569.813164360937 -0.000011706902 -569.813230086168 -0.000065725230 -569.813228254242 0.000001831926 -569.813230411199 -0.000002156957 -569.813230351467 0.000000059732 -569.813230436023 -0.000000084556 -569.813230437889 -0.000000001866 -569.813230438118 -0.000000000229 -569.813230438159 -0.000000000041 -569.813230438155 0.000000000003 -569.813230438 19 5.670560374979e+02 -2.754391969449e+03 9.038843389835e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 1.16D+03 2.21D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 4.01D+02 3.75D+00. 63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 1.63D+00 1.65D-01. 63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 1.92D-03 5.24D-03. 52 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 4.54D-07 6.11D-05. 13 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 3.80D-11 5.63D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 2.81D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.290 -3.219 140.961 -0.003 -0.001 48.795 573.048 -10.875 333.331 0.021 -0.007 72.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822S Sat Dec 9 23:19:03 2017 -18.77609 -14.07014 -14.03745 -9.99070 -9.94314 -9.94132 -9.94003 -9.93419 -9.92929 -9.92800 -9.92521 -9.92037 -9.91445 -0.99394 -0.87736 -0.80771 -0.77247 -0.72277 -0.71073 -0.67205 -0.63695 -0.58430 -0.56203 -0.55614 -0.51412 -0.49611 -0.46089 -0.44281 -0.44133 -0.40940 -0.40484 -0.39449 -0.39411 -0.38162 -0.35611 -0.35587 -0.32665 -0.32391 -0.32105 -0.29930 -0.29553 -0.25004 -0.24351 -0.19694 -0.16657 -0.12571 -0.07809 -0.04707 -0.01562 0.03803 0.04131 0.09166 0.10139 0.11019 0.11791 0.12041 0.12992 0.14021 0.15217 0.17351 0.17424 0.19182 0.20432 0.21072 0.22419 0.23019 0.24633 0.24810 0.25812 0.28170 0.28284 0.28925 0.32702 0.33047 0.33585 0.33596 0.34464 0.34586 0.35474 0.36072 0.37054 0.37808 0.38806 0.39400 0.39736 0.40134 0.41359 0.41726 0.41915 0.43775 0.44733 0.46375 0.48441 0.48999 0.50722 0.55178 0.55264 0.56387 0.57290 0.59411 0.60526 0.61910 0.63113 0.64426 0.69336 0.69604 0.71132 0.76790 0.77224 0.77959 0.80973 0.85911 0.89575 0.92674 0.94725 0.96151 0.97427 0.98803 1.00410 1.05466 1.09054 1.10867 1.14757 1.15721 1.16642 1.19615 1.22934 1.29551 1.37207 1.41436 1.43569 1.45821 1.61835 22.22970 22.46019 22.55064 22.56265 22.59406 22.64801 22.66735 22.70700 22.74593 22.76842 31.46763 31.47667 41.48512 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 O N N C C C C C C C C C C H H H H H H H H -0.317676 -0.652832 0.003044 0.273052 0.448112 0.253623 -0.468977 -0.070051 -0.342295 -0.424899 -0.316638 -0.265348 -0.228984 0.242973 0.205176 0.247053 0.257667 0.235761 0.235310 0.370279 0.315649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.317676 0.033096 0.003044 0.273052 0.448112 0.253623 -0.226004 -0.070051 -0.137119 -0.177846 -0.058971 -0.029588 0.006327 0.00000 2.21891022e+00 -6.64801531e-01 7.77566404e-04 2.16289723e+02 -3.21897196e+00 1.40961393e+02 -2.82105511e-03 -9.82695906e-04 4.87952234e+01 -13.3007 -10.2400 0.0003 0.0006 0.0009 5.7558 85.2015 109.1655 216.5063 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 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 85.1959 109.1592 216.5062 240.7432 252.8123 316.9073 356.1545 367.8156 415.2906 457.9127 475.8481 493.9292 555.0592 558.5128 600.6326 618.8352 683.7556 688.9228 747.2111 753.2421 803.3402 822.5690 866.8600 885.9690 901.7762 925.4171 955.1490 980.4198 996.6346 1035.8645 1096.6086 1134.0425 1156.5039 1179.8721 1198.4928 1212.0064 1235.9984 1265.2701 1290.4434 1395.8850 1412.5986 1418.7040 1454.1456 1468.1406 1502.5563 1546.6475 1584.9156 1614.7365 1625.5315 3072.2249 3116.5842 3130.7140 3142.3980 3148.2689 3167.4597 3168.6988 3604.3380 6.6938 3.9004 5.5782 6.6359 4.7480 3.5283 4.0291 8.6064 2.8831 4.3349 2.7362 6.2709 7.3148 2.1692 2.0656 6.7276 3.4460 6.2002 6.5226 1.2959 2.7932 1.4388 4.0907 1.7564 3.4560 1.1480 1.3821 1.3294 1.3695 2.3624 2.1694 2.2595 1.4939 1.1749 3.1256 2.9730 1.8694 1.7031 1.9859 5.6682 2.7270 2.2938 2.9000 3.4475 2.3631 3.8971 2.3355 6.2968 6.4733 1.0693 1.0875 1.0876 1.0875 1.0939 1.1000 1.0981 1.0846 0.0286 0.0274 0.1541 0.2266 0.1788 0.2088 0.3011 0.6860 0.2930 0.5355 0.3650 0.9014 1.3278 0.3987 0.4391 1.5180 0.9492 1.7338 2.1456 0.4332 1.0621 0.5736 1.8111 0.8123 1.6559 0.5793 0.7429 0.7529 0.8015 1.4935 1.5370 1.7120 1.1773 0.9636 2.6452 2.5731 1.6826 1.6065 1.9485 6.5072 3.2060 2.7201 3.6129 4.3782 3.1433 5.4926 3.4566 9.6733 10.0778 5.9465 6.2237 6.2809 6.3268 6.3879 6.5021 6.4959 8.3015 2.5328 0.5304 2.8844 3.8717 3.1562 3.7018 6.7160 2.0531 3.3171 2.3022 15.1343 0.9255 8.1043 12.0663 90.1329 7.6410 0.1881 0.8351 12.0656 38.5409 1.8326 95.7593 4.9407 10.2669 1.7800 135.3046 7.5989 0.0091 0.9709 5.3648 30.8330 153.7553 10.3876 7.8823 22.8326 154.9497 42.9090 9.5633 1.8102 33.6969 5.7499 9.6755 4.6986 58.5814 5.0206 62.5625 212.6878 30.9333 87.7461 68.4982 9.3215 0.7213 1.7472 23.8738 27.8997 10.9108 31.2070 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 -0.35 0.00 0.00 0.26 0.00 0.00 -0.13 0.00 0.00 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