Gaussian 09 GINC-KIMIK2028 CBGUSER 000201474 EM64L-G09RevD.01 3-Nov-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 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,10,7,9,8,5,6,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s5;s4;s6s8;s7s8;s1s3s5;s1;s12;s7;s9;s10;s12;s12;s13;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18350.inp" -scrdir="/scratch/" chk=000201474.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 000201474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 12 12 12 13 13 13 11 12 6 24 11 8 22 23 6 7 11 9 10 14 9 10 15 16 13 17 18 19 20 21 1.3676 1.4748 1.348 1.0381 1.2313 1.3831 1.0027 1.0037 1.4245 1.4143 1.4472 1.4001 1.3784 1.0955 1.4071 1.4308 1.0852 1.0844 1.5126 1.1036 1.1036 1.0967 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 11 6 8 8 22 6 6 7 2 2 5 5 5 10 4 4 9 6 6 8 7 7 8 1 1 3 1 1 1 13 13 17 12 12 12 19 19 20 1 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 12 24 22 23 23 7 11 11 5 9 9 10 14 14 9 10 10 8 15 15 8 16 16 3 5 5 13 17 18 17 18 18 19 20 21 20 21 21 116.2626 112.9693 121.5461 121.349 117.1047 118.1139 119.2496 122.6365 122.4896 115.8268 121.6836 121.4541 118.0394 120.5065 119.9296 119.4541 120.6163 118.5972 119.0668 122.336 119.5348 120.4966 119.9686 120.5333 113.91 125.5566 103.5598 107.5622 107.5661 113.8239 113.8244 109.9377 111.1561 111.4428 111.4513 107.9535 107.9557 106.6765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 24 24 22 22 23 23 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 14 14 4 4 10 10 4 4 9 9 1 1 1 17 17 17 18 18 18 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 3 5 13 17 18 5 9 9 10 9 10 2 9 2 9 10 14 10 14 1 3 1 3 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 19 20 21 19 20 21 19 20 21 0.0026 -179.9926 179.9672 -59.2253 59.1572 0.0139 -179.9877 179.9349 -0.072 0.0654 -179.9415 179.9879 -0.0104 -0.0065 179.9952 -0.0002 179.9947 179.994 -0.0112 179.9908 -0.0042 -0.0033 -179.9983 -179.9966 0.0001 0.0019 179.9986 0.0187 -179.9632 -179.976 0.0422 -179.9899 0.0135 0.0171 -179.9795 179.9795 -0.0386 -0.0275 179.9545 -179.8442 -59.3737 59.6768 63.6813 -175.8483 -56.7978 -63.3648 57.1057 176.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4638 LenP2D= 15898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.10D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00676 0.01520 0.01725 0.01794 0.01835 0.01910 0.01915 0.01916 0.01983 0.02021 0.02041 0.02109 0.02119 0.02159 0.02189 0.05187 0.05498 0.05705 0.05851 0.08748 0.10810 0.13472 0.14269 0.15991 0.16000 0.16000 0.16000 0.16000 0.16020 0.16099 0.17678 0.22080 0.22320 0.22632 0.23501 0.24663 0.24991 0.25041 0.26614 0.27961 0.31181 0.33272 0.33316 0.33670 0.33807 0.34051 0.34148 0.34643 0.35295 0.35506 0.37156 0.37528 0.39726 0.40551 0.41033 0.44271 0.45178 0.47108 0.47432 0.48482 0.50167 0.51017 0.57264 0.67924 0.72887 RFO step: Lambda=-4.14771534D-06. 1 2 3 0.00263572 0.00000569 0.00000000 0.00000233 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.62245 2.82583 2.60925 1.93848 2.43042 2.62436 1.91977 1.92012 2.72730 2.69232 2.75105 2.66006 2.63691 2.06748 2.68110 2.71476 2.06837 2.07087 2.88225 2.08766 2.08759 2.08872 2.08502 2.08494 2.02665 1.87756 2.10849 2.10979 2.06491 2.06556 2.07076 2.14686 2.11973 2.06153 2.10193 2.11958 2.06276 2.10084 2.10370 2.09153 2.08796 2.09930 2.06523 2.11866 2.09204 2.10211 2.08904 2.11499 2.01058 2.15761 1.86049 1.89138 1.89137 1.96610 1.96615 1.88578 1.91278 1.93679 1.93668 1.89073 1.89087 1.89478 0.00307 3.14081 -3.13674 -1.01630 1.02596 -0.00188 3.13909 3.14138 -0.00035 0.00004 3.14150 3.14053 -0.00043 -0.00094 3.14129 0.00016 -3.14139 -3.14156 0.00007 -3.13999 -0.00236 0.00173 3.13936 -3.14057 0.00062 0.00041 -3.14159 0.00013 3.14153 -3.14151 -0.00011 3.14134 0.00017 -0.00011 -3.14129 3.14157 0.00017 -0.00016 -3.14156 -3.14140 -1.05398 1.05426 1.06957 -3.12620 -1.01796 -1.06916 1.01826 3.12650 -0.00018 -0.00019 -0.00071 -0.00024 -0.00016 0.00012 0.00010 0.00011 0.00035 0.00016 0.00067 0.00034 0.00006 0.00000 -0.00008 0.00006 0.00001 0.00003 -0.00009 0.00003 0.00006 0.00004 0.00003 0.00004 0.00009 -0.00049 0.00004 0.00003 -0.00008 -0.00015 0.00034 -0.00020 0.00018 -0.00015 -0.00002 0.00010 -0.00007 -0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00008 -0.00036 0.00044 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00008 0.00015 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 -0.00015 0.00013 -0.00001 -0.00002 0.00004 0.00015 0.00020 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00003 0.00011 0.00006 -0.00002 0.00000 -0.00005 -0.00003 -0.00008 0.00020 -0.00005 0.00023 -0.00007 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 0.00004 0.00010 -0.00001 -0.00006 0.00000 -0.00011 0.00087 -0.00008 0.00003 -0.00185 -0.00112 0.00009 0.00008 0.00009 -0.00021 -0.00008 0.00113 0.00019 0.00001 -0.00003 -0.00024 0.00005 0.00005 0.00004 -0.00008 0.00001 0.00001 -0.00020 0.00019 0.00020 -0.00053 -0.00063 0.00009 0.00021 -0.00030 -0.00008 -0.00015 0.00023 0.00037 -0.00060 0.00023 -0.00005 -0.00018 0.00023 0.00006 -0.00012 0.00006 -0.00021 -0.00020 0.00041 0.00006 0.00009 -0.00015 0.00019 -0.00126 0.00106 -0.00049 -0.00013 0.00017 -0.00022 -0.00005 0.00071 0.00096 -0.00030 -0.00015 0.00031 0.00031 -0.00113 -0.00151 0.00131 -0.00184 -0.00245 -0.00160 0.00128 0.00180 -0.00023 -0.00012 0.00015 0.00026 0.00088 0.00035 0.00114 0.00061 -0.00021 -0.00005 -0.00048 -0.00033 -0.00053 0.00238 -0.00025 0.00265 -0.00076 -0.00050 -0.00025 0.00001 -0.00003 0.00015 -0.00019 -0.00001 0.00012 -0.00015 0.00001 -0.00026 0.00002 -0.00015 0.00013 -0.00004 0.00078 0.00160 -0.00013 0.00138 0.00220 0.00047 0.00065 0.00147 -0.00026 -0.00080 -0.00046 -0.00081 0.00091 0.00044 0.00011 0.00007 0.00008 0.00049 0.00034 0.00022 0.00044 0.00005 0.00001 0.00008 0.00006 -0.00004 0.00001 -0.00014 0.00007 0.00014 0.00025 -0.00010 -0.00009 0.00066 -0.00035 0.00014 -0.00001 -0.00013 -0.00016 0.00051 -0.00035 0.00008 0.00013 -0.00021 0.00027 -0.00005 -0.00022 -0.00002 -0.00006 0.00008 0.00015 0.00008 -0.00022 -0.00013 0.00011 0.00001 0.00012 -0.00002 -0.00009 0.00006 -0.00028 -0.00074 0.00043 0.00008 0.00036 0.00021 0.00017 -0.00007 -0.00014 -0.00016 -0.00003 -0.00120 0.00107 0.00159 0.00199 0.00187 -0.00034 -0.00052 0.00021 0.00018 -0.00019 -0.00021 -0.00034 -0.00016 -0.00030 -0.00013 0.00018 0.00003 0.00014 -0.00001 -0.00169 0.00064 -0.00165 0.00068 0.00023 0.00017 0.00006 0.00000 -0.00008 -0.00011 0.00007 0.00004 0.00002 0.00008 0.00004 0.00010 -0.00001 0.00002 -0.00003 0.00000 -0.00056 -0.00048 -0.00045 -0.00051 -0.00043 -0.00040 -0.00138 -0.00130 -0.00127 0.00008 -0.00054 -0.00077 -0.00094 -0.00068 0.00020 0.00014 0.00017 0.00028 0.00027 0.00135 0.00063 0.00006 -0.00002 -0.00016 0.00011 0.00000 0.00004 -0.00022 0.00008 0.00014 0.00005 0.00009 0.00011 0.00013 -0.00098 0.00023 0.00020 -0.00043 -0.00023 0.00036 -0.00013 0.00045 -0.00046 0.00002 0.00021 -0.00023 0.00001 0.00004 -0.00018 0.00014 -0.00007 -0.00012 0.00019 -0.00007 0.00021 -0.00014 0.00031 -0.00127 0.00097 -0.00043 -0.00041 -0.00057 0.00021 0.00004 0.00107 0.00117 -0.00013 -0.00022 0.00018 0.00014 -0.00115 -0.00271 0.00239 -0.00025 -0.00047 0.00027 0.00094 0.00128 -0.00002 0.00006 -0.00004 0.00005 0.00053 0.00019 0.00084 0.00049 -0.00003 -0.00003 -0.00034 -0.00034 -0.00222 0.00302 -0.00190 0.00333 -0.00054 -0.00033 -0.00020 0.00001 -0.00011 0.00003 -0.00011 0.00003 0.00014 -0.00007 0.00006 -0.00016 0.00001 -0.00013 0.00010 -0.00004 0.00022 0.00112 -0.00058 0.00088 0.00177 0.00008 -0.00073 0.00016 -0.00153 2.62253 2.82528 2.60848 1.93754 2.42974 2.62457 1.91992 1.92029 2.72758 2.69259 2.75240 2.66069 2.63697 2.06746 2.68094 2.71487 2.06837 2.07091 2.88203 2.08774 2.08773 2.08877 2.08511 2.08505 2.02678 1.87657 2.10872 2.10999 2.06448 2.06533 2.07112 2.14673 2.12017 2.06106 2.10195 2.11980 2.06253 2.10086 2.10374 2.09135 2.08809 2.09923 2.06511 2.11885 2.09197 2.10232 2.08890 2.11530 2.00931 2.15857 1.86006 1.89097 1.89080 1.96632 1.96618 1.88685 1.91396 1.93667 1.93647 1.89091 1.89102 1.89363 0.00036 -3.13999 -3.13698 -1.01677 1.02624 -0.00094 3.14038 3.14136 -0.00029 0.00000 3.14154 3.14106 -0.00025 -0.00010 -3.14141 0.00013 -3.14141 3.14128 -0.00027 3.14098 0.00066 -0.00017 -3.14049 -3.14111 0.00029 0.00021 -3.14158 0.00002 3.14156 3.14156 -0.00008 3.14149 0.00010 -0.00006 -3.14145 3.14158 0.00004 -0.00006 3.14158 -3.14118 -1.05286 1.05368 1.07044 -3.12443 -1.01788 -1.06989 1.01843 3.12497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000714 0.000154 0.009196 0.002639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.037846e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 12 12 12 13 13 13 11 12 6 24 11 8 22 23 6 7 11 9 10 14 9 10 15 16 13 17 18 19 20 21 1.3877 1.4954 1.3808 1.0258 1.2861 1.3888 1.0159 1.0161 1.4432 1.4247 1.4558 1.4076 1.3954 1.0941 1.4188 1.4366 1.0945 1.0959 1.5252 1.1047 1.1047 1.1053 1.1033 1.1033 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 11 6 8 8 22 6 6 7 2 2 5 5 5 10 4 4 9 6 6 8 7 7 8 1 1 3 1 1 1 13 13 17 12 12 12 19 19 20 1 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 12 24 22 23 23 7 11 11 5 9 9 10 14 14 9 10 10 8 15 15 8 16 16 3 5 5 13 17 18 17 18 18 19 20 21 20 21 21 116.1183 107.5761 120.8076 120.8819 118.3104 118.3481 118.646 123.0059 121.4514 118.1169 120.4317 121.4433 118.1873 120.3694 120.5329 119.8359 119.6312 120.2808 118.329 121.3901 119.8649 120.4422 119.6929 121.1799 115.198 123.6217 106.5983 108.3679 108.3675 112.6493 112.6519 108.0472 109.5945 110.9701 110.9638 108.3308 108.3389 108.563 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 11 11 11 24 24 22 22 23 23 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 14 14 4 4 10 10 4 4 9 9 1 1 1 17 17 17 18 18 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 3 5 13 17 18 5 9 9 10 9 10 2 9 2 9 10 14 10 14 1 3 1 3 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 19 20 21 19 20 21 19 20 0.1759 -180.0451 -179.7218 -58.2299 58.7834 -0.1077 179.8569 179.9881 -0.0198 0.0023 179.9944 179.9389 -0.0248 -0.0539 -180.0176 0.0094 -179.9882 180.0018 0.0042 180.0917 -0.1354 0.0994 -180.1278 -179.9414 0.0355 0.0235 -179.9996 0.0074 179.9963 180.0049 -0.0062 179.9857 0.0095 -0.0064 -179.9826 179.9988 0.0097 -0.0091 180.0019 -179.9888 -60.3884 60.4047 61.2816 -179.1181 -58.3249 -61.2581 58.3422 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 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1.380757 2.866486 3.721393 1.443224 0.000000 2.823356 3.738982 3.714945 3.714407 1.424716 2.462799 0.000000 5.084990 3.696221 5.111502 1.388753 2.854119 2.451213 2.450982 0.000000 4.875425 2.391629 4.273478 2.437939 2.474340 1.407643 2.832990 1.418776 0.000000 4.218732 4.219468 4.877349 2.444909 2.459892 2.839028 1.395392 1.436588 2.468226 0.000000 1.387740 2.863305 1.286122 5.697970 1.455792 2.493327 2.531554 4.309219 3.788486 3.806745 0.000000 1.495362 5.155670 2.722704 7.911504 3.765887 4.940386 4.318703 6.542743 6.206887 5.714064 2.447247 0.000000 2.421871 6.543945 4.216111 8.690123 4.815201 6.140179 4.978577 7.381077 7.287553 6.328281 3.713926 1.525222 0.000000 2.464833 4.623486 4.029635 4.606056 2.167794 3.448599 1.094062 3.448370 3.926938 2.165122 2.746516 3.890085 4.244728 0.000000 5.835096 2.590269 4.909531 2.707105 3.455402 2.154463 3.927326 2.197415 1.094536 3.471478 4.646954 7.093214 8.256851 5.021156 0.000000 4.869680 5.315166 5.845493 2.682283 3.453058 3.934841 2.167387 2.196440 3.458649 1.095857 4.696263 6.344978 6.738315 2.503758 4.378696 0.000000 2.120779 5.122167 2.653242 8.234237 4.065782 5.085496 4.781369 6.860741 6.397986 6.149235 2.701902 1.104741 2.201021 4.474087 7.211024 6.844915 0.000000 2.120746 5.129433 2.663070 8.236570 4.068813 5.090787 4.781340 6.863238 6.402617 6.149546 2.705861 1.104705 2.201025 4.471506 7.216688 6.843791 1.788014 0.000000 3.393968 7.318458 4.849011 9.759551 5.791634 7.055196 6.055931 8.434665 8.263899 7.417362 4.575964 2.163036 1.105304 5.347744 9.197050 7.843189 2.547950 2.547820 0.000000 2.676871 6.814681 4.648040 8.571310 4.922357 6.288150 4.897433 7.311184 7.342798 6.182035 3.993923 2.179036 1.103347 4.076331 8.344695 6.492921 3.114951 2.549483 1.790577 0.000000 2.676894 6.809138 4.642287 8.569167 4.919869 6.283851 4.897567 7.308921 7.338782 6.181851 3.991194 2.178922 1.103302 4.079321 8.339798 6.494277 2.549238 3.114845 1.790632 1.791568 0.000000 6.851936 5.739449 7.176979 1.015901 4.836639 4.545610 4.036567 2.099006 3.362049 2.650250 6.280193 8.344845 8.971622 4.758167 3.719875 2.452420 8.727781 8.728997 10.064273 8.782082 8.781005 0.000000 7.159904 4.946764 6.906368 1.016082 4.849187 4.053302 4.544598 2.099904 2.654243 3.373046 6.279329 8.596479 9.478261 5.504136 2.491639 3.696232 8.859740 8.863096 10.526161 9.398528 9.395439 1.744578 0.000000 3.653735 1.025797 1.656672 5.643872 2.456649 1.952987 3.870193 4.403635 3.235233 4.649163 2.290611 4.346022 5.801809 4.571490 3.586855 5.728775 4.251327 4.258177 6.492639 6.149088 6.144241 6.494868 5.863891 0.000000 1.6584013 0.4228269 0.3383815 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4622 LenP2D= 15788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.32D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.954666777771 -628.993168476449 -0.038501698677 -629.153359820567 -0.160191344118 -629.133317729058 0.020042091509 -629.216341917647 -0.083024188589 -629.221563662051 -0.005221744404 -629.221979487374 -0.000415825322 -629.222045779276 -0.000066291903 -629.222056845853 -0.000011066577 -629.222006591555 0.000050254298 -629.222006538803 0.000000052753 -629.222006795118 -0.000000256315 -629.222006841940 -0.000000046822 -629.222006858786 -0.000000016846 -629.222006859631 -0.000000000845 -629.222006859666 -0.000000000035 -629.222006859682 -0.000000000016 -629.222006860 17 6.268433912712e+02 -3.023921882374e+03 9.916217028166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91915629e-01 -1.28667930e+00 9.47732400e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000405243 -0.016497672 0.000011196 -0.022421987 0.038551626 -0.000303097 -0.016323927 0.069049832 -0.000206497 -0.002034338 0.000429824 -0.000028257 0.001190737 -0.002830661 0.000040854 0.002766278 -0.006559117 0.000045162 -0.012985617 -0.005604813 -0.000188860 0.007518163 -0.003907241 0.000075374 -0.002851404 -0.007034276 -0.000038756 0.007993012 0.000604493 0.000104080 0.020900200 -0.045230157 0.000285305 0.002127135 -0.001900658 0.000014972 -0.007159309 -0.005227762 -0.000090871 0.000867432 0.000719354 -0.000004618 0.003681299 0.004041349 0.000059769 0.002855809 -0.007122128 0.000060511 -0.004001158 0.001377224 -0.001159025 -0.004032214 0.001354043 0.001031386 -0.005657548 0.001307142 -0.000084681 0.001152787 0.000353491 -0.003942102 0.001034223 0.000344204 0.003972251 0.001545693 -0.012451562 0.000017671 0.007307877 0.009167350 0.000105350 0.016121617 -0.012933885 0.000222881 0.069049832 0.012495352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.231155211820 -629.231275499598 -0.000120287778 -629.231275255874 0.000000243724 -629.231275726255 -0.000000470381 -629.231211723840 0.000064002415 -629.231211482910 0.000000240930 -629.231211891695 -0.000000408785 -629.231211927149 -0.000000035454 -629.231211940738 -0.000000013589 -629.231211941500 -0.000000000762 -629.231211941572 -0.000000000072 -629.231211941571 0.000000000001 -629.231211942 12 6.262510772243e+02 -3.004944863008e+03 9.824678598037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802579 -18.767211 -18.758325 -14.022560 -10.025459 -9.970855 -9.965121 -9.955694 -9.913411 -9.912432 -9.903532 -9.897136 -9.895620 -1.004001 -0.957015 -0.918989 -0.854396 -0.767857 -0.710035 -0.680470 -0.672781 -0.597867 -0.568535 -0.557184 -0.520151 -0.491904 -0.485410 -0.471938 -0.433884 -0.432102 -0.414885 -0.397754 -0.383130 -0.382474 -0.366905 -0.352499 -0.350965 -0.347908 -0.332502 -0.322207 -0.311002 -0.299841 -0.291221 -0.264319 -0.253006 -0.228322 -0.197077 -0.185668 -0.070617 -0.026585 0.017991 0.049380 0.054810 0.087639 0.091700 0.099828 0.107653 0.120585 0.129157 0.147015 0.158317 0.164110 0.168365 0.172634 0.182038 0.190250 0.200724 0.210018 0.219793 0.235153 0.247683 0.255736 0.264829 0.270642 0.276982 0.282965 0.287561 0.300303 0.310757 0.328546 0.335393 0.346254 0.353719 0.360494 0.375461 0.386502 0.389402 0.403877 0.407411 0.414656 0.423787 0.436386 0.447056 0.447443 0.474284 0.485992 0.509001 0.515339 0.527824 0.530366 0.562354 0.618616 0.629267 0.662537 0.690743 0.706757 0.713480 0.740371 0.755671 0.762670 0.803461 0.831878 0.836724 0.864136 0.896555 0.899090 0.925604 0.959406 0.963053 0.985184 1.002628 1.006051 1.054273 1.062773 1.065443 1.081413 1.084920 1.108616 1.143308 1.164285 1.204140 1.263656 1.267611 1.329975 1.385356 1.451382 1.663075 1.759665 1.766928 22.254407 22.494594 22.498542 22.565739 22.577808 22.619046 22.685320 22.710160 22.776721 31.478752 41.517589 41.556999 41.559113 29.115667 29.116106 29.117523 22.046788 15.956518 15.956392 15.958079 15.959737 15.954525 15.952825 15.954905 15.953588 15.956556 2.452533 2.536028 2.823503 1.867718 1.627960 1.586706 1.643250 1.737960 1.713375 1.545947 1.557546 1.614571 1.696122 1.449999 1.495821 1.125701 1.649296 1.973566 1.661875 1.515025 1.217504 1.504338 1.267353 1.241411 1.507464 1.651776 1.273288 1.530543 2.137573 2.046328 1.492057 2.177963 2.537617 1.662654 1.603957 1.994976 1.599414 1.909274 1.318264 2.208514 1.297738 1.364955 1.351059 1.242007 1.942604 1.594844 1.205374 1.466249 1.102230 1.748344 1.433147 1.523730 1.215700 1.866750 2.393251 1.236879 1.717643 1.066457 1.407790 1.754608 1.434118 1.258469 1.247917 1.554757 1.352816 1.593355 1.322273 1.360673 1.865924 2.236289 2.008469 2.304360 2.097932 1.563195 1.476828 1.948615 2.684515 1.902545 2.427357 2.592454 1.531994 2.400147 2.338701 1.853808 2.119566 1.684168 2.228743 2.372850 2.932674 2.350875 2.508552 2.694491 2.380574 2.624273 2.653901 2.422972 2.376446 2.603436 2.675533 2.754057 3.008486 2.988221 2.826496 2.802108 2.949634 3.011233 2.806226 2.892564 2.887426 2.726915 2.988895 2.471272 2.639820 2.662551 2.838832 2.722772 2.923987 2.927088 2.839731 2.796875 2.817157 3.202745 3.277440 5.107977 5.392413 5.136744 57.411130 57.407102 57.405239 57.402777 57.401936 57.382697 57.396429 57.399304 57.381508 80.071092 105.848615 105.846171 105.839659 6.262510772243D+02 PT819.300S Fri Nov 3 22:07:44 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 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.273624 -0.428193 -0.320726 -0.688575 0.029834 0.215308 -0.298811 0.579700 -0.578981 -0.460141 0.238789 -0.221067 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13238 0.85929 0.94928 0.90015 0.98611 1.16797 1.26624 0.18009 0.37166 0.46729 1.13229 0.85945 0.94626 0.89906 1.14447 1.05295 1.26222 0.31006 0.30278 0.51080 1.13248 0.85926 0.96138 0.88599 1.27086 1.04157 1.07720 0.45696 0.23802 0.43078 1.15903 0.83140 0.81298 0.75779 0.95582 0.98384 1.21423 0.19284 0.22266 0.55821 1.17417 0.81399 0.73799 0.46623 0.87183 0.91071 0.88099 -0.05003 -0.14420 0.27796 1.17449 0.81387 0.77577 0.33663 0.95517 0.79143 0.76965 -0.02573 0.01941 0.18774 1.17441 0.81399 0.75515 0.55851 0.94446 0.92624 0.73138 0.07161 0.11143 0.22491 1.17448 0.81409 0.77411 0.30226 0.83828 0.94921 0.75625 -0.08554 -0.27325 0.18170 1.17422 0.81417 0.73773 0.54614 0.90995 0.90533 0.85225 0.22294 0.11306 0.27942 1.17429 0.81418 0.74090 0.53948 0.90539 0.91010 0.82866 0.12163 0.13021 0.27820 1.17459 0.81386 0.80019 0.21925 0.89766 0.81263 0.74537 0.03571 0.07882 0.17652 1.17444 0.81420 0.75107 0.60037 0.66460 0.92755 0.98036 0.02396 0.08268 0.19867 1.17422 0.81436 0.72603 0.68254 0.90658 0.87827 0.93559 0.18281 0.14253 0.23120 0.51260 0.22612 0.50988 0.24377 0.51455 0.26519 0.51293 0.25702 0.51303 0.25721 0.50730 0.28051 0.50879 0.26121 0.50880 0.26114 0.49470 0.19306 0.49419 0.19105 0.44334 0.17287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.280466 -0.420331 -0.354497 -0.688783 0.060364 0.201559 -0.312101 0.568410 -0.555210 -0.443042 0.245401 -0.217908 -0.674128 0.261272 0.246350 0.220256 0.230055 0.229768 0.212185 0.229991 0.230063 0.312232 0.314764 0.383798 0.00000 6.26533947e-01 -1.50240181e+00 4.72254538e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5925 -3.8187 0.0120 4.1375 -44.4381 -78.6513 -79.7853 -3.6282 0.4487 0.1713 23.1868 -11.0264 -12.1604 -3.6282 0.4487 0.1713 76.1723 -21.6868 14.7331 20.1189 -27.6019 4.2676 -9.2946 7.4575 5.1571 -0.2279 -2308.2206 -822.9986 -96.0386 -84.9058 -12.9404 -90.2782 -0.4338 -22.6049 -2.0633 -612.2487 -576.6638 -159.2322 0.5398 -8.0915 -2.8126 0 -629.2312119 9.592E-9 2.021E-4 17.2387981,-8.1978294,-9.0409687,-2.6974829,0.3335902,0.1273805 C01 [X(C9H11N1O3)] 0.6265339 -1.5024018 0.0047225 @ 0.000003583 0.000167457 -0.000136700 0.000261687 -0.000353245 -0.000077949 -0.000145351 -0.000214873 -0.000287105 -0.000096926 -0.000024844 0.000005920 0.000207303 -0.000307650 -0.000112323 -0.000492961 0.000835329 -0.000060279 0.000053144 -0.000085070 -0.000015487 -0.000133147 0.000181853 -0.000004673 0.000396260 -0.000126031 0.000012454 -0.000021805 -0.000118812 0.000015493 -0.000644657 0.000404103 0.000454792 0.000029109 -0.000073081 0.000078711 -0.000071072 0.000359821 -0.000039033 -0.000011670 0.000011322 0.000000261 -0.000000330 0.000010627 -0.000004255 0.000034857 -0.000020565 -0.000002039 0.000070223 -0.000048617 0.000087182 0.000066257 -0.000047412 -0.000125286 -0.000059537 -0.000073160 0.000005561 0.000062025 -0.000082268 0.000040215 0.000069230 -0.000081354 -0.000021843 0.000085598 -0.000080280 -0.000002735 0.000119823 0.000033510 0.000000201 0.000218358 -0.000266761 0.000188917 170.10119999999995 AuxInfo=1/0/N:13,12,10,7,9,8,5,6,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s5;s4;s6s8;s7s8;s1s3s5;s1;s12;s7;s9;s10;s12;s12;s13;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000201474 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,10,7,9,8,5,6,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s5;s4;s6s8;s7s8;s1s3s5;s1;s12;s7;s9;s10;s12;s12;s13;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3326.inp" -scrdir="/scratch/" chk=000201474-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000819 0.000198 0.011681 0.004678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.443671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.9947021064 152 356 152 48 48 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,10,7,9,8,5,6,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s5;s4;s6s8;s7s8;s1s3s5;s1;s12;s7;s9;s10;s12;s12;s13;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.246827 0.000000 2.329810 2.579617 0.000000 6.441149 4.829554 6.474765 0.000000 2.401123 2.463516 2.418032 4.242814 0.000000 3.723054 1.380757 2.866486 3.721392 1.443225 0.000000 2.823356 3.738983 3.714945 3.714406 1.424716 2.462799 0.000000 5.084991 3.696222 5.111502 1.388752 2.854120 2.451213 2.450982 0.000000 4.875425 2.391629 4.273478 2.437939 2.474340 1.407643 2.832990 1.418776 0.000000 4.218732 4.219468 4.877348 2.444909 2.459892 2.839028 1.395391 1.436589 2.468226 0.000000 1.387740 2.863305 1.286122 5.697970 1.455792 2.493328 2.531555 4.309220 3.788486 3.806745 0.000000 1.495362 5.155670 2.722705 7.911504 3.765887 4.940387 4.318704 6.542743 6.206887 5.714064 2.447247 0.000000 2.421870 6.543945 4.216111 8.690122 4.815201 6.140179 4.978577 7.381077 7.287553 6.328280 3.713926 1.525222 0.000000 2.464833 4.623486 4.029635 4.606055 2.167794 3.448599 1.094062 3.448370 3.926938 2.165121 2.746516 3.890086 4.244728 0.000000 5.835097 2.590270 4.909532 2.707104 3.455402 2.154463 3.927326 2.197414 1.094536 3.471478 4.646954 7.093215 8.256851 5.021156 0.000000 4.869680 5.315166 5.845493 2.682283 3.453058 3.934841 2.167386 2.196440 3.458649 1.095857 4.696263 6.344978 6.738314 2.503757 4.378696 0.000000 2.120779 5.122167 2.653243 8.234237 4.065782 5.085496 4.781369 6.860741 6.397986 6.149235 2.701902 1.104741 2.201021 4.474087 7.211023 6.844915 0.000000 2.120746 5.129433 2.663070 8.236570 4.068813 5.090788 4.781341 6.863239 6.402617 6.149546 2.705860 1.104705 2.201025 4.471507 7.216688 6.843791 1.788014 0.000000 3.393968 7.318458 4.849012 9.759551 5.791634 7.055196 6.055931 8.434665 8.263898 7.417362 4.575963 2.163036 1.105304 5.347744 9.197050 7.843188 2.547951 2.547820 0.000000 2.676871 6.814681 4.648041 8.571310 4.922357 6.288150 4.897433 7.311185 7.342798 6.182035 3.993923 2.179036 1.103347 4.076331 8.344695 6.492921 3.114951 2.549483 1.790576 0.000000 2.676894 6.809138 4.642288 8.569167 4.919869 6.283852 4.897567 7.308922 7.338782 6.181851 3.991194 2.178922 1.103302 4.079322 8.339798 6.494277 2.549239 3.114845 1.790632 1.791568 0.000000 6.851936 5.739450 7.176979 1.015901 4.836639 4.545610 4.036567 2.099006 3.362050 2.650250 6.280194 8.344846 8.971622 4.758166 3.719874 2.452420 8.727781 8.728998 10.064273 8.782082 8.781005 0.000000 7.159904 4.946764 6.906368 1.016082 4.849187 4.053302 4.544597 2.099903 2.654244 3.373046 6.279329 8.596479 9.478261 5.504136 2.491639 3.696232 8.859739 8.863096 10.526161 9.398528 9.395440 1.744578 0.000000 3.653735 1.025797 1.656672 5.643871 2.456648 1.952987 3.870193 4.403635 3.235232 4.649162 2.290611 4.346022 5.801809 4.571490 3.586856 5.728774 4.251327 4.258178 6.492639 6.149088 6.144241 6.494868 5.863891 0.000000 C9H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,10,7,9,8,5,6,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s5;s4;s6s8;s7s8;s1s3s5;s1;s12;s7;s9;s10;s12;s12;s13;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6584011 0.4228269 0.3383815 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= 5050 NPrTT= 25957 LenC2= 4622 LenP2D= 15788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.32D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.969589049555 -629.058084914420 -0.088495864865 -629.128588017643 -0.070503103223 -628.562328233924 0.566259783719 -629.177428372071 -0.615100138147 -629.225240671162 -0.047812299091 -629.230881835651 -0.005641164489 -629.231256566909 -0.000374731258 -629.231278514107 -0.000021947197 -629.231284022729 -0.000005508622 -629.231219722031 0.000064300698 -629.231219667861 0.000000054170 -629.231219860044 -0.000000192183 -629.231219915902 -0.000000055858 -629.231219931585 -0.000000015683 -629.231219932242 -0.000000000657 -629.231219932292 -0.000000000049 -629.231219932297 -0.000000000006 -629.231219932 18 6.262510248001e+02 -3.004944690110e+03 9.824677432708e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 5.61D+02 2.06D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.32D+02 2.20D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 5.44D-01 1.29D-01. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 2.57D-04 2.52D-03. 50 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 3.66D-08 1.86D-05. 10 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 3.38D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 8.95D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.241 -13.952 124.475 0.072 0.036 57.135 375.009 -58.283 276.395 0.188 0.162 85.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.400S Fri Nov 3 22:11:09 2017 -18.80258 -18.76721 -18.75833 -14.02256 -10.02546 -9.97086 -9.96512 -9.95569 -9.91341 -9.91244 -9.90353 -9.89714 -9.89562 -1.00400 -0.95702 -0.91899 -0.85440 -0.76786 -0.71003 -0.68047 -0.67278 -0.59787 -0.56854 -0.55719 -0.52015 -0.49191 -0.48541 -0.47194 -0.43388 -0.43210 -0.41489 -0.39776 -0.38313 -0.38247 -0.36691 -0.35250 -0.35096 -0.34791 -0.33250 -0.32221 -0.31100 -0.29984 -0.29122 -0.26432 -0.25301 -0.22832 -0.19708 -0.18567 -0.07062 -0.02659 0.01799 0.04938 0.05481 0.08764 0.09170 0.09982 0.10765 0.12058 0.12915 0.14701 0.15831 0.16411 0.16836 0.17263 0.18203 0.19025 0.20072 0.21002 0.21978 0.23515 0.24767 0.25573 0.26482 0.27064 0.27698 0.28296 0.28756 0.30030 0.31074 0.32854 0.33539 0.34625 0.35371 0.36049 0.37546 0.38649 0.38939 0.40387 0.40741 0.41465 0.42378 0.43639 0.44705 0.44744 0.47428 0.48599 0.50900 0.51533 0.52782 0.53037 0.56235 0.61861 0.62927 0.66254 0.69074 0.70676 0.71348 0.74037 0.75567 0.76267 0.80346 0.83188 0.83672 0.86414 0.89655 0.89909 0.92560 0.95940 0.96305 0.98518 1.00263 1.00605 1.05427 1.06277 1.06544 1.08141 1.08492 1.10861 1.14330 1.16428 1.20413 1.26365 1.26761 1.32996 1.38535 1.45138 1.66308 1.75966 1.76693 22.25440 22.49460 22.49854 22.56574 22.57780 22.61905 22.68532 22.71016 22.77672 31.47875 41.51759 41.55700 41.55911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.280455 -0.420326 -0.354485 -0.688770 0.060368 0.201593 -0.312140 0.568400 -0.555215 -0.443045 0.245359 -0.217890 -0.674137 0.261280 0.246362 0.220255 0.230052 0.229762 0.212189 0.229991 0.230064 0.312228 0.314762 0.383800 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 O O N C C C C C C C C C -0.280455 -0.036526 -0.354485 -0.061779 0.060368 0.201593 -0.050861 0.568400 -0.308853 -0.222789 0.245359 0.241924 -0.001895 0.00000 5.98815302e-01 -1.51367911e+00 -2.78358967e-03 1.99240627e+02 -1.39517626e+01 1.24474681e+02 7.22446057e-02 3.59967805e-02 5.71351097e+01 -0.0006 -0.0004 0.0006 5.8223 11.1544 15.8200 46.9348 72.8595 100.7737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6768 72.8360 100.7713 117.9145 133.2760 223.6739 244.3067 257.3122 281.0455 290.1264 341.3582 384.1764 411.0851 431.6038 436.4177 455.7500 502.3023 572.5354 609.6186 629.7461 675.2214 735.0187 743.1578 787.6827 799.0214 808.0726 838.7695 854.0495 878.3194 950.0845 962.3270 1017.5875 1037.5572 1069.7409 1111.8701 1135.6208 1147.3054 1198.6774 1228.2242 1249.2882 1277.7823 1344.4307 1357.5499 1394.3391 1405.4014 1413.6730 1446.2101 1464.1148 1473.6696 1486.8101 1506.2774 1569.3076 1579.0865 1643.5065 1664.2633 2942.1685 2996.7694 3013.6374 3071.8498 3093.1957 3109.5414 3133.0807 3156.5563 3169.2270 3562.0984 3702.8681 2.7881 2.4708 3.8731 9.8132 3.1416 4.9858 1.2651 4.2207 4.9682 4.6063 3.4187 6.4780 1.1248 1.1562 5.4771 2.7305 5.0137 5.3171 6.6744 6.3688 3.1267 6.8296 3.2591 6.0973 1.1077 1.5663 3.9355 1.8655 1.0817 2.7693 1.3310 2.3352 1.6747 4.0063 2.2225 1.4574 1.4707 2.0531 1.6298 1.1344 2.1961 2.3890 1.5911 1.8536 1.6077 3.4468 5.8714 1.0401 1.0611 1.0897 3.8850 7.2080 3.0494 1.1923 5.0706 1.0699 1.0359 1.0583 1.1066 1.0984 1.1028 1.0890 1.0920 1.0957 1.0451 1.1041 0.0036 0.0077 0.0232 0.0804 0.0329 0.1470 0.0445 0.1646 0.2312 0.2284 0.2347 0.5633 0.1120 0.1269 0.6146 0.3342 0.7453 1.0269 1.4614 1.4881 0.8399 2.1739 1.0605 2.2289 0.4167 0.6026 1.6313 0.8017 0.4916 1.4728 0.7262 1.4247 1.0622 2.7011 1.6188 1.1074 1.1406 1.7380 1.4486 1.0431 2.1126 2.5442 1.7277 2.1232 1.8709 4.0585 7.2352 1.3136 1.3578 1.4193 5.1934 10.4588 4.4801 1.8974 8.2748 5.4565 5.4810 5.6628 6.1526 6.1917 6.2828 6.2983 6.4105 6.4840 7.8127 8.9191 0.0273 4.7470 2.0835 1.0591 0.7966 2.3490 0.0038 3.8439 2.3807 7.8455 7.9445 21.9620 128.7812 169.5986 6.9446 7.8275 8.8285 0.7692 13.4402 0.0878 17.9510 1.9712 0.3107 10.9287 0.8150 29.6071 16.9472 105.6124 101.6278 18.1463 0.0718 15.3773 37.0999 275.5536 1.7534 5.5348 163.7942 56.0015 98.3631 0.0045 415.1256 84.2226 33.0170 247.5493 80.7364 105.0938 123.2721 12.1071 4.2837 16.5437 65.9743 144.0857 11.7777 108.0869 621.0672 320.1583 21.0583 23.4014 7.2794 31.7064 45.6499 12.5777 8.3428 6.4032 113.9016 24.6050 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.27 0.00 0.00 -0.20 0.00 0.00 0.16 0.00 0.00 -0.14 0.06 0.22 -0.24 -0.06 -0.22 -0.24 0.00 0.00 0.25 -0.04 -0.23 0.42 0.04 0.23 0.41 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.11 0.00 0.00 -0.10 0.09 -0.22 0.40 -0.09 0.23 0.40 0.00 0.00 0.22 -0.13 0.24 -0.20 0.13 -0.24 -0.20 0.00 0.00 0.17 0.00 0.00 0.25 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