Gaussian 09 GINC-KIMIK2072 CBGUSER 000221647 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:6,13,14,11,12,9,10,5,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:28OOO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s2;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31554.inp" -scrdir="/scratch/" chk=000221647.chk nprocshared=4 mem=3GB #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 000221647 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 4 8 5 13 8 5 6 15 16 17 18 19 20 8 9 10 11 21 12 22 14 23 14 24 25 26 27 28 1.4775 1.3767 1.448 1.4383 1.2111 1.5347 1.5153 1.1175 1.1061 1.102 1.1014 1.0973 1.0963 1.4833 1.4045 1.4025 1.3964 1.0937 1.397 1.0926 1.3995 1.0891 1.3993 1.0888 1.0978 1.0935 1.0939 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 5 1 1 1 5 5 6 2 2 2 4 4 16 4 4 4 18 18 19 8 8 9 1 1 3 7 7 11 7 7 12 9 9 14 10 10 14 2 2 2 25 25 26 11 11 12 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 13 5 6 15 6 15 15 4 16 17 16 17 17 18 19 20 19 20 20 9 10 10 3 7 7 11 21 21 12 22 22 14 23 23 14 24 24 25 26 27 26 27 27 12 28 28 117.8858 113.5493 102.085 108.2173 107.9433 114.4557 111.0447 112.3571 102.9578 110.3669 108.8486 111.2815 113.3593 109.8094 110.6083 111.2852 112.2022 107.2019 107.1484 108.1704 118.0189 121.6486 120.3325 121.4289 110.6598 127.9113 119.6771 119.5511 120.7718 119.6691 119.6093 120.7216 120.0084 119.9091 120.0825 120.0385 119.9259 120.0356 102.3817 110.7551 110.679 110.6934 110.6191 111.3824 120.2744 119.8509 119.8747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 8 8 4 4 13 13 13 5 5 5 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 8 8 5 5 5 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 5 6 15 3 7 4 16 17 25 26 27 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 11 21 11 21 12 22 12 22 14 23 14 23 14 24 14 24 12 28 12 28 11 28 11 28 158.8504 -80.0733 41.7634 0.3631 -179.6005 170.1818 51.3207 -69.2571 179.6821 61.6424 -62.3985 -125.9828 -7.7612 116.5989 117.3638 -124.4146 -0.0545 -11.1511 107.0705 -128.5694 67.5669 -173.382 -52.0176 -179.3657 -60.3146 61.0498 -51.5149 67.5362 -171.0995 177.5234 -2.4373 -2.5138 177.5256 179.9686 -0.0324 0.0052 -179.9958 -179.9481 0.0641 0.0139 -179.9739 -0.014 179.9751 179.987 -0.0239 -0.0243 179.9943 179.9634 -0.0181 0.0037 179.9983 -179.9854 0.0092 0.0156 -179.979 179.997 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5731 LenP2D= 19058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.71D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00388 0.00481 0.00696 0.00861 0.01128 0.01722 0.02039 0.02049 0.02080 0.02090 0.02097 0.02105 0.02108 0.02114 0.02119 0.04162 0.05086 0.05617 0.05717 0.05765 0.05949 0.06145 0.07580 0.09973 0.10515 0.11219 0.13693 0.15294 0.15925 0.15995 0.15998 0.16000 0.16000 0.16002 0.16044 0.16059 0.16210 0.16280 0.17135 0.19173 0.21971 0.21999 0.22042 0.23237 0.23685 0.24806 0.25071 0.26263 0.27344 0.30107 0.31448 0.31897 0.32837 0.33165 0.33593 0.33853 0.33952 0.34022 0.34179 0.34382 0.34395 0.34416 0.34605 0.34821 0.34927 0.34963 0.36256 0.39513 0.41487 0.41754 0.43297 0.45225 0.45827 0.45874 0.47430 0.48448 0.80673 RFO step: Lambda=-1.23827974D-07. 1 2 3 0.00119142 0.00000166 0.00000000 0.00000086 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.83741 2.64628 2.76589 2.76073 2.37430 2.89771 2.89283 2.08765 2.10040 2.10288 2.08355 2.08591 2.08817 2.82108 2.68222 2.68192 2.66426 2.06937 2.66630 2.06617 2.67529 2.06987 2.67478 2.07013 2.08084 2.09963 2.09932 2.07091 2.03561 1.95896 1.81515 1.91799 1.88734 1.98680 1.92146 1.92967 1.85434 1.93456 1.93232 1.91740 1.92862 1.89667 1.93403 1.89991 1.92989 1.90059 1.90379 1.89499 2.05870 2.13141 2.09307 2.14742 1.95414 2.18162 2.09493 2.06922 2.11904 2.09157 2.08014 2.11147 2.09459 2.09321 2.09539 2.09725 2.09230 2.09364 1.85476 1.94558 1.94586 1.90999 1.90896 1.89801 2.09496 2.09404 2.09418 2.65536 -1.49474 0.61306 -0.02455 3.11910 3.13652 1.05416 -1.05203 3.13903 1.05927 -1.06548 -3.05894 -0.96539 1.12722 1.13731 -3.05232 -0.95971 -1.04053 1.05302 -3.13756 1.16739 -3.02611 -0.94581 -3.08814 -0.99845 1.08185 -0.91469 1.17500 -3.02789 3.12709 -0.01240 -0.01758 3.12611 3.13921 -0.00160 0.00062 -3.14018 -3.13897 0.00099 -0.00052 3.13944 -0.00029 -3.14159 3.14050 -0.00081 0.00008 3.14116 -3.13985 0.00124 -0.00016 -3.14131 3.14115 0.00000 0.00026 3.14141 -3.14083 0.00033 0.00001 -0.00017 0.00011 0.00001 -0.00005 0.00005 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00017 0.00009 0.00004 0.00010 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 -0.00003 -0.00007 0.00015 -0.00015 0.00007 -0.00016 -0.00019 0.00009 0.00005 0.00021 0.00001 -0.00006 -0.00010 0.00008 0.00001 0.00009 -0.00003 0.00001 -0.00001 0.00000 0.00006 0.00008 -0.00014 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00005 -0.00005 0.00001 0.00003 0.00004 0.00000 0.00000 0.00001 0.00009 0.00026 0.00029 -0.00010 -0.00003 -0.00155 -0.00140 -0.00134 0.00073 0.00074 0.00069 -0.00007 -0.00037 -0.00020 -0.00013 -0.00042 -0.00026 -0.00021 -0.00051 -0.00034 -0.00033 -0.00041 -0.00046 -0.00024 -0.00032 -0.00036 -0.00027 -0.00036 -0.00040 0.00051 0.00059 0.00063 0.00070 0.00007 0.00002 -0.00004 -0.00009 -0.00011 -0.00013 0.00001 -0.00001 0.00005 0.00002 0.00010 0.00007 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00034 0.00024 0.00001 -0.00009 0.00006 -0.00010 0.00004 -0.00003 -0.00007 0.00000 -0.00002 -0.00006 0.00006 -0.00006 -0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00005 -0.00002 0.00001 -0.00009 -0.00002 -0.00002 0.00016 -0.00004 -0.00024 0.00008 0.00019 -0.00012 0.00010 -0.00001 0.00021 0.00011 -0.00026 0.00000 -0.00023 0.00017 -0.00015 0.00023 0.00005 -0.00002 -0.00014 0.00003 0.00002 -0.00003 0.00002 -0.00011 0.00006 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00023 -0.00021 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00047 -0.00071 -0.00056 -0.00001 -0.00017 -0.00040 -0.00059 -0.00070 0.00078 0.00072 0.00088 -0.00186 -0.00161 -0.00155 -0.00174 -0.00149 -0.00142 -0.00172 -0.00147 -0.00140 -0.00077 -0.00075 -0.00053 -0.00109 -0.00107 -0.00085 -0.00105 -0.00103 -0.00081 0.00096 0.00080 0.00097 0.00081 0.00003 -0.00001 0.00002 -0.00002 -0.00011 -0.00016 -0.00010 -0.00014 0.00005 0.00010 0.00009 0.00014 0.00011 0.00014 0.00016 0.00018 -0.00003 -0.00004 -0.00009 -0.00010 -0.00005 -0.00004 -0.00007 -0.00006 0.00006 -0.00051 0.00033 0.00005 0.00000 0.00005 -0.00014 0.00003 -0.00003 -0.00011 -0.00003 -0.00002 -0.00006 0.00009 -0.00006 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00001 -0.00008 -0.00003 -0.00002 0.00020 -0.00003 -0.00022 0.00005 0.00012 0.00003 -0.00005 0.00006 0.00005 -0.00009 -0.00016 0.00005 -0.00002 0.00018 -0.00021 0.00013 0.00014 -0.00001 -0.00006 0.00000 0.00003 -0.00005 0.00002 -0.00005 0.00014 -0.00010 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00014 -0.00016 -0.00006 0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00038 -0.00045 -0.00027 -0.00011 -0.00019 -0.00195 -0.00198 -0.00204 0.00151 0.00146 0.00157 -0.00193 -0.00198 -0.00175 -0.00186 -0.00191 -0.00168 -0.00193 -0.00198 -0.00174 -0.00110 -0.00116 -0.00099 -0.00133 -0.00139 -0.00121 -0.00133 -0.00138 -0.00121 0.00147 0.00139 0.00159 0.00151 0.00010 0.00001 -0.00002 -0.00011 -0.00022 -0.00028 -0.00009 -0.00015 0.00010 0.00012 0.00019 0.00021 0.00014 0.00016 0.00020 0.00022 -0.00005 -0.00007 -0.00008 -0.00010 -0.00006 -0.00005 -0.00009 -0.00007 2.83747 2.64577 2.76621 2.76079 2.37430 2.89775 2.89269 2.08768 2.10037 2.10278 2.08352 2.08589 2.08810 2.82118 2.68216 2.68187 2.66424 2.06936 2.66627 2.06617 2.67526 2.06986 2.67473 2.07011 2.08085 2.09955 2.09929 2.07090 2.03581 1.95894 1.81493 1.91804 1.88746 1.98682 1.92141 1.92973 1.85438 1.93447 1.93215 1.91745 1.92860 1.89685 1.93382 1.90004 1.93003 1.90058 1.90374 1.89499 2.05873 2.13137 2.09309 2.14738 1.95429 2.18152 2.09490 2.06925 2.11904 2.09158 2.08016 2.11144 2.09461 2.09319 2.09538 2.09723 2.09231 2.09365 1.85490 1.94542 1.94580 1.91004 1.90897 1.89805 2.09497 2.09404 2.09418 2.65498 -1.49519 0.61279 -0.02467 3.11890 3.13457 1.05218 -1.05407 3.14054 1.06073 -1.06391 -3.06087 -0.96737 1.12547 1.13545 -3.05424 -0.96139 -1.04246 1.05104 -3.13930 1.16629 -3.02726 -0.94680 -3.08947 -0.99984 1.08063 -0.91602 1.17362 -3.02910 3.12856 -0.01101 -0.01599 3.12763 3.13931 -0.00159 0.00060 -3.14029 -3.13919 0.00070 -0.00061 3.13928 -0.00019 -3.14147 3.14068 -0.00059 0.00021 3.14132 -3.13965 0.00146 -0.00021 -3.14137 3.14107 -0.00010 0.00020 3.14136 -3.14091 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000023 0.005069 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.165928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 4 8 5 13 8 5 6 15 16 17 18 19 20 8 9 10 11 21 12 22 14 23 14 24 25 26 27 28 1.5015 1.4004 1.4636 1.4609 1.2564 1.5334 1.5308 1.1047 1.1115 1.1128 1.1026 1.1038 1.105 1.4929 1.4194 1.4192 1.4099 1.0951 1.4109 1.0934 1.4157 1.0953 1.4154 1.0955 1.1011 1.1111 1.1109 1.0959 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 5 1 1 1 5 5 6 2 2 2 4 4 16 4 4 4 18 18 19 8 8 9 1 1 3 7 7 11 7 7 12 9 9 14 10 10 14 2 2 2 25 25 26 11 11 12 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 13 5 6 15 6 15 15 4 16 17 16 17 17 18 19 20 19 20 20 9 10 10 3 7 7 11 21 21 12 22 22 14 23 23 14 24 24 25 26 27 26 27 27 12 28 28 116.632 112.2403 104.0006 109.8926 108.1367 113.835 110.0918 110.562 106.2457 110.842 110.7136 109.859 110.502 108.6711 110.8117 108.8568 110.5747 108.8958 109.0793 108.5746 117.9546 122.121 119.9241 123.0383 111.9641 124.9976 120.0304 118.5578 121.4118 119.8382 119.1833 120.9784 120.0112 119.9319 120.0568 120.1635 119.8797 119.9568 106.2701 111.4736 111.4897 109.4346 109.3755 108.7478 120.0326 119.9797 119.9877 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 8 8 8 4 4 13 13 13 5 5 5 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 8 8 5 5 5 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 5 6 15 3 7 4 16 17 25 26 27 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 11 21 11 21 12 22 12 22 14 23 14 23 14 24 14 24 12 28 12 28 11 28 11 152.1409 -85.6421 35.1258 -1.4067 178.711 179.7094 60.3989 -60.2771 179.8533 60.6917 -61.0476 -175.2641 -55.3126 64.585 65.1632 -174.8852 -54.9876 -59.6181 60.3334 -179.769 66.8865 -173.3831 -54.1909 -176.9374 -57.207 61.9852 -52.408 67.3224 -173.4854 179.1691 -0.7104 -1.0074 179.1131 179.8633 -0.0916 0.0358 -179.9192 -179.8499 0.0565 -0.0297 179.8766 -0.0164 -179.9999 179.9372 -0.0463 0.0044 179.9754 -179.9002 0.0708 -0.0089 -179.9836 179.9745 -0.0002 0.0149 179.9896 -179.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:6,13,14,11,12,9,10,5,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:28OOO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s2;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343316 0.000000 2.258530 4.637457 0.000000 1.477504 2.334237 2.713021 0.000000 2.342591 1.448031 4.124380 1.534683 0.000000 2.424674 3.444863 3.153051 1.515314 2.564551 0.000000 2.353008 5.506555 2.423742 3.737747 4.637716 4.380313 0.000000 1.376738 4.387661 1.211080 2.445649 3.620213 3.111818 1.483316 0.000000 3.646777 6.694149 2.901574 4.911893 5.944203 5.449520 1.404495 2.475916 0.000000 2.707141 5.701483 3.660500 4.180619 4.675970 4.873445 1.402485 2.519985 2.434978 0.000000 4.774050 7.836383 4.295550 6.142144 7.031053 6.686480 2.421654 3.763336 1.396354 2.804126 0.000000 4.103945 7.010731 4.839214 5.576920 6.001229 6.227735 2.420366 3.792547 2.803276 1.396989 2.427145 0.000000 4.470567 1.438310 5.961259 3.669246 2.414494 4.745902 6.528544 5.586258 7.752046 6.500362 8.781201 7.702913 0.000000 4.954597 7.972483 5.091941 6.418316 7.054200 7.016545 2.791670 4.274492 2.421373 2.422109 1.399487 1.399278 8.758741 0.000000 2.109319 2.302561 2.464130 1.117521 2.199053 2.198475 4.005713 2.600150 4.986387 4.694587 6.294504 6.067114 3.714227 6.750639 0.000000 2.289309 2.105990 4.364457 2.193404 1.106126 3.338177 4.295036 3.596594 5.650999 4.056865 6.583866 5.284418 2.627098 6.429031 2.871402 0.000000 3.102000 2.083803 4.902843 2.216022 1.101992 2.624825 5.406429 4.413354 6.742290 5.340159 7.803087 6.633709 2.740503 7.755542 3.009604 1.806678 0.000000 2.742411 4.268117 2.635198 2.164268 3.512482 1.101376 4.202171 2.917118 5.044683 4.950906 6.327915 6.253879 5.646964 6.844684 2.494927 4.209474 3.709455 0.000000 3.392530 3.419563 4.013004 2.169687 2.842475 1.097331 5.444730 4.119880 6.493897 5.932627 7.757777 7.296269 4.653335 8.105086 2.603026 3.819132 2.641522 1.769750 0.000000 2.639277 4.034653 3.754480 2.180275 2.861467 1.096319 4.442980 3.441472 5.581325 4.684956 6.685967 5.960829 5.175053 6.846541 3.117011 3.420375 2.661492 1.768326 1.776615 0.000000 4.009557 6.870077 2.599074 5.052427 6.258193 5.501152 2.164223 2.664862 1.093664 3.421664 2.169917 3.896872 8.028055 3.417988 4.932199 6.132934 7.078136 4.924214 6.475727 5.792754 0.000000 2.345557 5.040084 3.949147 3.708824 3.911858 4.442964 2.162169 2.738552 3.421403 1.092604 3.896677 2.169077 5.730721 3.417225 4.397297 3.191848 4.481550 4.754600 5.440124 4.154475 4.317061 0.000000 5.749190 8.769231 4.967767 7.060757 8.025216 7.557625 3.409762 4.631858 2.156985 3.893237 1.089115 3.413669 9.742099 2.161651 7.121653 7.618634 8.815991 7.095490 8.611738 7.602838 2.498959 4.985791 0.000000 4.742011 7.424810 5.788222 6.171773 6.369152 6.826194 3.408134 4.674162 3.892081 2.157484 3.413101 1.088811 7.958527 2.160712 6.762312 5.536196 6.909075 6.978154 7.862865 6.443174 4.985684 2.498355 4.311797 0.000000 5.204671 1.987743 6.390484 4.310744 3.291095 5.383104 7.190791 6.178899 8.321446 7.295933 9.392691 8.501020 1.097829 9.471834 4.088839 3.607994 3.663910 6.191531 5.182161 5.959860 8.492083 6.613824 10.299501 8.817167 0.000000 4.982070 2.092623 6.626444 4.100085 2.701688 4.913189 7.155691 6.211776 8.446386 7.027146 9.463436 8.226433 1.093463 9.365378 4.341859 2.981995 2.571385 5.914653 4.681356 5.192597 8.764037 6.155956 10.460515 8.399692 1.802575 0.000000 4.438934 2.092032 6.074665 3.988220 2.706611 5.226368 6.261070 5.535972 7.482430 6.070445 8.386242 7.159666 1.093911 8.243506 4.101411 2.451287 3.189710 6.104903 5.333617 5.554904 7.868270 5.291215 9.358782 7.329223 1.802136 1.806797 0.000000 6.016849 8.987162 6.163638 7.487058 8.063745 8.074348 3.881768 5.364540 3.407987 3.408842 2.159995 2.160062 9.708617 1.090099 7.831428 7.382286 8.743647 7.904452 9.165119 7.855060 4.318361 4.317649 2.487994 2.487255 10.430048 10.305040 9.133013 0.000000 1.3922000 0.3096121 0.2795599 -9.94121 -9.93169 -9.92199 -9.91477 -9.91251 -9.91208 -9.91170 -9.91132 -9.88416 -1.02137 -0.94560 -0.93580 -0.79457 -0.72960 -0.69656 -0.68729 -0.64765 -0.60656 -0.57840 -0.55796 -0.54016 -0.50167 -0.48635 -0.44248 -0.43472 -0.42371 -0.41786 -0.41261 -0.40483 -0.39425 -0.38833 -0.38319 -0.37866 -0.36062 -0.35094 -0.33803 -0.32548 -0.32143 -0.31112 -0.30912 -0.28901 -0.26672 -0.25191 -0.23760 -0.23646 -0.22630 -0.20335 -0.07790 -0.04266 0.01386 0.04154 0.07839 0.09328 0.10328 0.10894 0.11242 0.12076 0.12717 0.13097 0.13699 0.13973 0.15361 0.15547 0.16002 0.16988 0.18485 0.18786 0.19453 0.20516 0.20976 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85930 0.94476 0.89956 0.99960 1.19925 1.24321 0.18805 0.38803 0.46266 1.13236 0.85940 0.94536 0.89532 1.15096 1.11490 1.16108 0.31539 0.36862 0.33264 1.13243 0.85923 0.97058 0.83959 1.28830 1.08581 1.04162 0.42064 0.21485 0.37508 1.17449 0.81397 0.75580 0.53764 0.68433 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0.24726 0.51537 0.25105 0.51973 0.27823 0.51896 0.27484 0.51832 0.24691 0.1489 -3.3363 0.6908 3.4103 -67.4132 -81.8850 -83.1157 5.4740 -3.8148 1.1955 10.0581 -4.4137 -5.6444 5.4740 -3.8148 1.1955 56.9674 -28.2304 20.6491 17.0145 -30.0593 -9.0700 -2.5042 1.1954 5.6720 -10.9134 -3735.9486 -755.2737 -425.0855 61.9099 55.4888 -49.9640 -76.1273 110.9380 -75.7936 -725.9022 -745.5569 -192.7879 -9.1603 29.3746 -0.8998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:6,13,14,11,12,9,10,5,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:28OOO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s2;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673660 0.000000 2.336255 5.000235 0.000000 1.501490 2.397774 2.773655 0.000000 2.391618 1.463644 4.154952 1.533401 0.000000 2.482348 2.973806 3.340237 1.530819 2.567467 0.000000 2.398627 6.029786 2.441055 3.789474 4.734158 4.487160 0.000000 1.400353 4.787981 1.256426 2.469918 3.650316 3.223067 1.492852 0.000000 3.702401 7.247429 2.887602 4.961177 6.029675 5.564745 1.419369 2.495954 0.000000 2.773003 6.278532 3.713143 4.273061 4.852797 4.985475 1.419212 2.548687 2.457342 0.000000 4.849102 8.461356 4.296629 6.216732 7.163259 6.811187 2.450570 3.798308 1.409867 2.832942 0.000000 4.183919 7.649893 4.888377 5.683928 6.207476 6.347798 2.448991 3.832559 2.829293 1.410945 2.452238 0.000000 4.816789 1.460917 6.347987 3.736044 2.427996 4.322934 7.137091 6.022686 8.410032 7.188861 9.544091 8.490338 0.000000 5.042405 8.638440 5.123758 6.520394 7.240383 7.147024 2.828297 4.320468 2.447156 2.449728 1.415703 1.415432 9.581297 0.000000 2.123111 2.640020 2.428738 1.104735 2.176148 2.179857 4.020496 2.575974 4.987350 4.767756 6.326401 6.155237 4.013574 6.822930 0.000000 2.579539 2.129615 4.287607 2.178225 1.111481 3.516864 4.633011 3.711173 5.895268 4.683616 6.956794 5.967088 2.708844 6.988806 2.518315 0.000000 2.670800 2.129023 4.772551 2.187446 1.112799 2.798730 4.931271 4.060738 6.311846 4.771113 7.327322 6.053880 2.706516 7.219154 3.102875 1.807107 0.000000 2.799089 3.931810 2.874017 2.181382 3.518440 1.102567 4.302453 3.047656 5.160060 5.034303 6.438494 6.338397 5.337598 6.946289 2.483979 4.344734 3.826289 0.000000 3.430347 2.609381 4.161106 2.157333 2.785254 1.103817 5.536796 4.204111 6.592222 6.042010 7.871339 7.417833 3.905871 8.232287 2.550720 3.817263 3.089195 1.795086 0.000000 2.694367 3.437211 3.999862 2.180227 2.849564 1.105012 4.597499 3.594821 5.763188 4.819711 6.875258 6.107783 4.584479 7.023971 3.096681 3.828538 2.630172 1.798111 1.793469 0.000000 4.040789 7.354803 2.543401 5.064558 6.283032 5.598599 2.167907 2.666649 1.095063 3.439638 2.190023 3.924088 8.604396 3.449158 4.884468 6.197668 6.710320 5.040683 6.550596 5.968166 0.000000 2.406251 5.580136 4.018221 3.814841 4.124766 4.548025 2.173220 2.763524 3.442497 1.093372 3.926209 2.185021 6.373006 3.446678 4.493907 3.990068 3.877140 4.822420 5.549245 4.256803 4.331375 0.000000 5.826084 9.399662 4.958185 7.130670 8.146236 7.683474 3.443177 4.669625 2.174524 3.928269 1.095328 3.444889 10.518838 2.181120 7.143370 7.933579 8.364126 7.211109 8.724569 7.802368 2.527177 5.021533 0.000000 4.826823 8.073969 5.851144 6.294221 6.611613 6.945375 3.441948 4.720068 3.924754 2.175046 3.444378 1.095464 8.772988 2.179912 6.874371 6.346100 6.304955 7.053248 7.990077 6.574181 5.019544 2.519490 4.349337 0.000000 5.693270 2.061108 7.000875 4.458721 3.348865 4.854906 8.034601 6.826612 9.261514 8.184823 10.451675 9.513152 1.101135 10.565896 4.587905 3.694071 3.690579 5.809384 4.214108 5.203365 9.366270 7.402536 11.397097 9.833070 0.000000 5.032829 2.134756 6.836189 4.108078 2.719806 4.520720 7.347505 6.353054 8.693552 7.212879 9.749139 8.458552 1.111077 9.646877 4.633714 3.104343 2.522609 5.604816 4.167730 4.512187 8.997662 6.292220 10.770094 8.622118 1.805865 0.000000 4.990023 2.134829 6.511226 4.106618 2.722768 4.999393 7.156614 6.140611 8.401839 7.161595 9.480065 8.403227 1.110914 9.482309 4.267397 2.529205 3.106623 5.973122 4.733248 5.303378 8.627499 6.368622 10.445459 8.658906 1.805072 1.806113 0.000000 6.111256 9.682290 6.198216 7.597629 8.267364 8.207866 3.924177 5.416282 3.439493 3.441675 2.180747 2.180589 10.579755 1.095881 7.913718 7.984355 8.196593 8.004615 9.297839 8.034937 4.357523 4.353241 2.511912 2.510185 11.583537 10.606543 10.450123 0.000000 1.7070449 0.2739222 0.2505616 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5654 LenP2D= 18758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.120958889117 -652.209234637742 -0.088275748625 -652.275919138517 -0.066684500774 -651.824655797198 0.451263341319 -652.344193603012 -0.519537805814 -652.377307347739 -0.033113744727 -652.385428470550 -0.008121122811 -652.385744311533 -0.000315840983 -652.385749396059 -0.000005084525 -652.385756380178 -0.000006984119 -652.385874808307 -0.000118428129 -652.385875013389 -0.000000205082 -652.385874990598 0.000000022791 -652.385875060008 -0.000000069411 -652.385875071039 -0.000000011030 -652.385875071230 -0.000000000191 -652.385875071257 -0.000000000027 -652.385875071258 -0.000000000001 -652.385875071 18 6.499411751559e+02 -3.246586280910e+03 1.082852755657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85883490e-02 -1.31259536e+00 2.71794549e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004328794 -0.016360651 0.001964034 -0.000969496 0.008929165 -0.004368136 -0.005212580 0.069645666 -0.010355305 0.002552271 -0.007408849 0.001442161 -0.006268640 0.010876670 -0.006526103 0.000906948 0.012638835 0.006412871 -0.004725916 0.007969187 -0.000485499 0.009738669 -0.051240266 0.006524124 0.000253197 0.009899227 -0.001700034 -0.007536779 -0.008942599 0.003183753 0.007266126 0.006632124 -0.002888417 -0.000090923 -0.009165599 0.001769434 -0.005329175 0.012544693 -0.005860054 0.010879718 -0.005063713 -0.001477262 -0.002132916 -0.006939502 0.006697576 0.003509487 -0.000549973 0.001511790 0.000622027 -0.001984257 0.007415741 0.000447336 0.001717975 -0.000834369 -0.005442586 0.000266403 -0.000284175 0.000679889 -0.006245016 0.001944016 -0.001575709 0.000856657 0.000224417 -0.000335178 0.000590066 0.000019284 0.003436995 0.002222521 -0.001207447 0.000612324 -0.004400249 0.000725740 -0.005401880 -0.006607602 -0.003826618 -0.007102451 -0.008427351 0.004859687 0.003252862 -0.009760898 -0.004401330 0.003637587 -0.001692664 -0.000479882 0.069645666 0.010998242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.400196117757 -652.400263403074 -0.000067285317 -652.400261266902 0.000002136172 -652.400338780215 -0.000077513313 -652.400338817278 -0.000000037063 -652.400338970668 -0.000000153389 -652.400338990626 -0.000000019958 -652.400338998446 -0.000000007821 -652.400338998902 -0.000000000456 -652.400338998959 -0.000000000057 -652.400338998988 -0.000000000029 -652.400338999 11 6.491999901824e+02 -3.214632972760e+03 1.067299901454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V 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 V V V V V V V -18.802274 -18.767816 -18.756093 -10.026976 -9.960013 -9.947424 -9.940221 -9.928785 -9.920590 -9.918007 -9.917267 -9.916881 -9.916515 -9.883124 -1.002318 -0.938091 -0.925149 -0.788641 -0.725591 -0.694577 -0.685064 -0.641006 -0.607215 -0.581474 -0.556730 -0.535623 -0.501744 -0.483347 -0.442936 -0.434047 -0.422438 -0.418124 -0.409454 -0.400426 -0.393322 -0.386877 -0.383121 -0.375158 -0.356788 -0.347581 -0.333996 -0.325101 -0.319695 -0.313301 -0.309993 -0.290553 -0.271158 -0.253599 -0.237307 -0.236427 -0.226925 -0.209147 -0.085993 -0.046825 0.003009 0.026821 0.080868 0.092660 0.100199 0.101740 0.103495 0.118878 0.122225 0.127750 0.134141 0.140565 0.154405 0.157731 0.160148 0.162084 0.171310 0.180556 0.189542 0.195493 0.204762 0.208189 0.217694 0.224753 0.234278 0.240849 0.259549 0.261141 0.264725 0.276847 0.281715 0.287720 0.289712 0.306275 0.319739 0.325225 0.329118 0.343264 0.347059 0.353096 0.369214 0.376516 0.378175 0.385368 0.390155 0.393576 0.400710 0.406656 0.422600 0.430051 0.443894 0.464291 0.471700 0.481075 0.495819 0.516396 0.527666 0.568017 0.588150 0.604985 0.619739 0.656297 0.673860 0.704226 0.724685 0.738573 0.754563 0.797921 0.832229 0.851824 0.859730 0.871424 0.880827 0.899119 0.915782 0.938649 0.950922 0.965370 0.975966 1.006504 1.019809 1.041856 1.050919 1.062821 1.095364 1.109833 1.119839 1.128907 1.136483 1.169782 1.205880 1.237802 1.263796 1.274217 1.303787 1.330760 1.478877 1.682785 1.707508 1.782842 22.271221 22.473193 22.478030 22.519523 22.545123 22.582275 22.604570 22.636709 22.656932 22.672044 22.764700 41.514237 41.524358 41.564160 29.115613 29.118558 29.117075 15.956425 15.959314 15.958391 15.958911 15.953668 15.956249 15.954500 15.955857 15.955451 15.955124 15.955966 2.473808 2.493877 2.795267 1.509945 1.607999 1.654606 1.624986 1.540308 1.599742 1.650802 1.496584 1.630516 1.435267 1.262964 1.420050 1.276815 1.503020 1.524692 1.449247 1.351184 1.320796 1.955826 1.246555 1.241317 1.265753 1.216158 1.249297 1.368174 1.350215 1.550225 1.354370 1.870036 2.054372 2.250901 1.300306 1.212984 2.448437 2.171491 1.784952 1.391496 1.919693 2.125306 1.755203 1.327655 1.293252 1.666000 1.790862 1.150369 1.196336 1.230785 1.213134 1.507449 1.322916 1.287481 1.430901 1.346335 1.077541 1.739662 1.373900 1.265679 1.201606 1.493533 1.369317 1.485032 1.733888 1.215523 1.356529 1.502782 1.408478 1.650322 1.223525 1.864153 1.364331 1.718805 1.745079 1.327532 1.971400 1.520270 1.913735 1.790944 1.476829 1.520164 1.731468 1.795118 1.568902 1.705066 1.616835 2.021277 2.202551 2.184235 2.185240 2.299301 2.000103 1.890873 1.819083 1.907848 2.419162 2.429663 2.160983 2.180167 3.231240 1.951981 2.187811 2.978081 2.577838 2.518838 2.525031 2.597289 2.779987 2.728755 2.822156 2.864084 2.974918 2.938384 2.839049 2.903409 2.915202 2.970005 2.902188 2.860379 2.681247 3.026145 2.613062 2.885103 2.686281 2.605556 2.615662 2.635050 2.609766 2.611140 2.804846 2.913960 2.783697 2.884192 3.087505 2.862225 2.913851 5.067869 5.112484 5.340600 57.410083 57.404296 57.407855 57.398444 57.405761 57.401458 57.391075 57.382890 57.390877 57.396549 57.380850 105.847708 105.848822 105.839763 6.491999901824D+02 PT2373.200S Mon Dec 4 18:34:26 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 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.316757 -0.276046 -0.228143 0.058283 -0.338008 -0.746777 0.213239 0.206726 -0.356384 -0.341750 -0.223719 -0.223425 -0.496640 -0.226198 0.270878 0.218797 0.206903 0.260005 0.229596 0.223677 0.268836 0.269685 0.236614 0.234012 0.233586 0.202042 0.206197 0.234770 0.00000 -9.94742 -9.94022 -9.92879 -9.92059 -9.91801 -9.91727 -9.91688 -9.91652 -9.88312 -1.00232 -0.93809 -0.92515 -0.78864 -0.72559 -0.69458 -0.68506 -0.64101 -0.60721 -0.58147 -0.55673 -0.53562 -0.50174 -0.48335 -0.44294 -0.43405 -0.42244 -0.41812 -0.40945 -0.40043 -0.39332 -0.38688 -0.38312 -0.37516 -0.35679 -0.34758 -0.33400 -0.32510 -0.31969 -0.31330 -0.30999 -0.29055 -0.27116 -0.25360 -0.23731 -0.23643 -0.22693 -0.20915 -0.08599 -0.04683 0.00301 0.02682 0.08087 0.09266 0.10020 0.10174 0.10350 0.11888 0.12223 0.12775 0.13414 0.14057 0.15440 0.15773 0.16015 0.16208 0.17131 0.18056 0.18954 0.19549 0.20476 0.20819 0.21769 0.22475 0.23428 0.24085 0.25955 0.26114 0.26473 0.27685 0.28172 0.28772 0.28971 0.30627 0.31974 0.32522 0.32912 0.34326 0.34706 0.35310 0.36921 0.37652 0.37818 0.38537 0.39016 0.39358 0.40071 0.40666 0.42260 0.43005 0.44389 0.46429 0.47170 0.48108 0.49582 0.51640 0.52767 0.56802 0.58815 0.60498 0.61974 0.65630 0.67386 0.70423 0.72469 0.73857 0.75456 0.79792 0.83223 0.85182 0.85973 0.87142 0.88083 0.89912 0.91578 0.93865 0.95092 0.96537 0.97597 1.00650 1.01981 1.04186 1.05092 1.06282 1.09536 1.10983 1.11984 1.12891 1.13648 1.16978 1.20588 1.23780 1.26380 1.27422 1.30379 1.33076 1.47888 1.68278 1.70751 1.78284 22.27122 22.47319 22.47803 22.51952 22.54512 22.58228 22.60457 22.63671 22.65693 22.67204 22.76470 41.51424 41.52436 41.56416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|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|V|V|V|V|V|V|V -18.80227 -18.76782 -18.75609 -10.02698 -9.96001 -9.94742 -9.94022 -9.92879 -9.92059 -9.91801 -9.91727 -9.91688 -9.91652 -9.88312 -1.00232 -0.93809 -0.92515 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85928 0.94632 0.91447 0.98407 1.18277 1.24906 0.19310 0.38404 0.46472 1.13239 0.85941 0.94465 0.90900 0.95048 1.11674 1.34347 0.17573 0.37725 0.47040 1.13253 0.85916 0.97450 0.86024 1.29729 1.05062 1.02840 0.44057 0.23301 0.38009 1.17449 0.81399 0.75073 0.55059 0.67150 0.91334 0.94599 -0.00099 0.06579 0.09810 1.17443 0.81414 0.74639 0.62032 0.72471 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.310231 -0.279516 -0.256402 0.016469 -0.295086 -0.694114 0.215356 0.203088 -0.341618 -0.339765 -0.220214 -0.218117 -0.491511 -0.222722 0.248138 0.210584 0.193871 0.245484 0.247695 0.210249 0.270671 0.268029 0.233450 0.230548 0.235614 0.203033 0.204795 0.232220 0.00000 9.68969383e-02 -1.36359230e+00 8.42712568e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2463 -3.4659 0.2142 3.4812 -65.0894 -82.3025 -84.5912 6.3907 0.0006 0.9268 12.2383 -4.9748 -7.2635 6.3907 0.0006 0.9268 44.6581 -26.2673 17.2488 13.5649 -37.9547 -12.2639 -3.7528 -0.3406 10.3027 -11.3840 -4120.0796 -712.4304 -283.6167 97.5546 79.5547 -66.9946 -22.0808 71.3127 -18.3191 -812.1693 -873.4699 -164.4446 -3.9958 19.7879 -7.6920 0 -652.400339 5.931E-9 3.648E-5 9.098893,-3.6986586,-5.4002344,4.7513073,0.0004417,0.6890823 C01 [X(C11H14O3)] 0.0968969 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0.000000587 -0.000003763 0.000016402 -0.000008612 -0.000003159 0.000007847 180.11589999999995 AuxInfo=1/0/N:6,13,14,11,12,9,10,5,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:28OOO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s2;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000221647 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:6,13,14,11,12,9,10,5,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:28OOO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s2;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32384.inp" -scrdir="/scratch/" chk=000221647-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 000221647 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000215 0.000059 0.037115 0.013335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.914922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.7327832341 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:6,13,14,11,12,9,10,5,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:28OOO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s2;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673660 0.000000 2.336254 5.000235 0.000000 1.501490 2.397774 2.773654 0.000000 2.391618 1.463645 4.154952 1.533402 0.000000 2.482347 2.973806 3.340237 1.530819 2.567467 0.000000 2.398628 6.029786 2.441055 3.789474 4.734159 4.487160 0.000000 1.400353 4.787980 1.256425 2.469917 3.650316 3.223066 1.492853 0.000000 3.702401 7.247429 2.887601 4.961177 6.029675 5.564745 1.419368 2.495954 0.000000 2.773004 6.278533 3.713143 4.273061 4.852798 4.985476 1.419212 2.548688 2.457342 0.000000 4.849102 8.461356 4.296628 6.216732 7.163259 6.811186 2.450569 3.798309 1.409867 2.832942 0.000000 4.183919 7.649893 4.888376 5.683928 6.207476 6.347798 2.448990 3.832559 2.829293 1.410944 2.452237 0.000000 4.816788 1.460917 6.347987 3.736044 2.427995 4.322933 7.137091 6.022685 8.410032 7.188861 9.544091 8.490337 0.000000 5.042405 8.638440 5.123757 6.520393 7.240383 7.147024 2.828296 4.320468 2.447156 2.449727 1.415703 1.415432 9.581297 0.000000 2.123111 2.640020 2.428739 1.104734 2.176148 2.179857 4.020496 2.575974 4.987350 4.767756 6.326401 6.155237 4.013573 6.822930 0.000000 2.579538 2.129616 4.287606 2.178226 1.111482 3.516864 4.633011 3.711172 5.895268 4.683616 6.956794 5.967088 2.708844 6.988806 2.518315 0.000000 2.670800 2.129023 4.772551 2.187446 1.112799 2.798730 4.931271 4.060737 6.311846 4.771114 7.327322 6.053880 2.706516 7.219154 3.102875 1.807107 0.000000 2.799089 3.931809 2.874017 2.181381 3.518440 1.102566 4.302453 3.047656 5.160060 5.034303 6.438493 6.338397 5.337597 6.946288 2.483979 4.344733 3.826288 0.000000 3.430347 2.609381 4.161106 2.157333 2.785254 1.103818 5.536797 4.204110 6.592222 6.042011 7.871339 7.417833 3.905870 8.232287 2.550720 3.817264 3.089194 1.795086 0.000000 2.694367 3.437212 3.999862 2.180227 2.849564 1.105012 4.597500 3.594821 5.763188 4.819712 6.875258 6.107782 4.584478 7.023970 3.096681 3.828538 2.630172 1.798111 1.793469 0.000000 4.040789 7.354803 2.543401 5.064558 6.283033 5.598599 2.167907 2.666650 1.095064 3.439639 2.190023 3.924089 8.604396 3.449158 4.884468 6.197668 6.710320 5.040683 6.550597 5.968166 0.000000 2.406251 5.580137 4.018221 3.814841 4.124767 4.548025 2.173220 2.763524 3.442497 1.093372 3.926209 2.185020 6.373006 3.446677 4.493907 3.990068 3.877140 4.822420 5.549245 4.256803 4.331375 0.000000 5.826085 9.399663 4.958185 7.130670 8.146237 7.683474 3.443177 4.669625 2.174525 3.928269 1.095329 3.444889 10.518838 2.181120 7.143370 7.933579 8.364126 7.211110 8.724570 7.802368 2.527178 5.021533 0.000000 4.826823 8.073969 5.851143 6.294221 6.611613 6.945374 3.441947 4.720068 3.924754 2.175045 3.444378 1.095464 8.772988 2.179912 6.874370 6.346100 6.304955 7.053248 7.990076 6.574180 5.019544 2.519489 4.349337 0.000000 5.693269 2.061107 7.000875 4.458721 3.348865 4.854905 8.034602 6.826611 9.261514 8.184824 10.451674 9.513152 1.101135 10.565896 4.587904 3.694072 3.690579 5.809383 4.214108 5.203365 9.366270 7.402537 11.397097 9.833070 0.000000 5.032829 2.134756 6.836189 4.108079 2.719806 4.520720 7.347506 6.353053 8.693552 7.212880 9.749139 8.458552 1.111077 9.646877 4.633713 3.104344 2.522609 5.604816 4.167730 4.512188 8.997662 6.292220 10.770094 8.622118 1.805865 0.000000 4.990022 2.134829 6.511226 4.106619 2.722767 4.999394 7.156614 6.140610 8.401838 7.161595 9.480065 8.403227 1.110914 9.482309 4.267397 2.529205 3.106623 5.973122 4.733248 5.303378 8.627499 6.368622 10.445459 8.658906 1.805072 1.806112 0.000000 6.111256 9.682290 6.198215 7.597628 8.267364 8.207866 3.924176 5.416281 3.439492 3.441675 2.180747 2.180589 10.579755 1.095881 7.913718 7.984354 8.196593 8.004615 9.297839 8.034936 4.357522 4.353241 2.511912 2.510185 11.583536 10.606543 10.450122 0.000000 C11H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:6,13,14,11,12,9,10,5,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:28OOO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s2;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7070453 0.2739222 0.2505616 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= 6328 NPrTT= 32214 LenC2= 5654 LenP2D= 18758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.142147182707 -652.220752071789 -0.078604889083 -652.249976645489 -0.029224573700 -651.947323217801 0.302653427689 -652.377375641147 -0.430052423346 -652.398024061862 -0.020648420715 -652.400214241280 -0.002190179419 -652.400263409068 -0.000049167788 -652.400273468804 -0.000010059736 -652.400372242744 -0.000098773940 -652.400372300995 -0.000000058251 -652.400372418895 -0.000000117900 -652.400372485013 -0.000000066118 -652.400372494802 -0.000000009789 -652.400372495298 -0.000000000496 -652.400372495373 -0.000000000075 -652.400372495381 -0.000000000008 -652.400372495 17 6.491998208135e+02 -3.214632750588e+03 1.067299774045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191944. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.84D+02 9.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.07D+02 2.61D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 4.06D-01 9.85D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.06D-04 1.02D-03. 52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.92D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 2.16D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 6.22D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.594 -6.312 124.537 -4.375 -11.938 78.657 287.934 -15.277 260.915 -9.751 -45.261 124.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1075.600S Mon Dec 4 18:39:03 2017 -18.80228 -18.76782 -18.75609 -10.02698 -9.96002 -9.94743 -9.94022 -9.92879 -9.92059 -9.91801 -9.91727 -9.91688 -9.91652 -9.88312 -1.00232 -0.93809 -0.92515 -0.78865 -0.72560 -0.69458 -0.68506 -0.64101 -0.60721 -0.58148 -0.55673 -0.53563 -0.50175 -0.48335 -0.44294 -0.43406 -0.42244 -0.41813 -0.40946 -0.40043 -0.39332 -0.38688 -0.38312 -0.37516 -0.35679 -0.34758 -0.33400 -0.32510 -0.31969 -0.31330 -0.30999 -0.29055 -0.27116 -0.25360 -0.23731 -0.23643 -0.22692 -0.20915 -0.08600 -0.04683 0.00300 0.02682 0.08087 0.09266 0.10020 0.10173 0.10349 0.11889 0.12222 0.12775 0.13414 0.14056 0.15440 0.15773 0.16015 0.16208 0.17130 0.18056 0.18953 0.19550 0.20475 0.20819 0.21769 0.22475 0.23428 0.24085 0.25953 0.26113 0.26472 0.27684 0.28172 0.28773 0.28971 0.30627 0.31974 0.32520 0.32912 0.34327 0.34706 0.35309 0.36922 0.37651 0.37817 0.38536 0.39015 0.39354 0.40071 0.40666 0.42261 0.43007 0.44389 0.46429 0.47168 0.48107 0.49582 0.51640 0.52767 0.56799 0.58814 0.60500 0.61974 0.65633 0.67388 0.70422 0.72467 0.73858 0.75456 0.79792 0.83222 0.85182 0.85973 0.87141 0.88082 0.89912 0.91578 0.93859 0.95091 0.96536 0.97595 1.00650 1.01981 1.04189 1.05092 1.06280 1.09534 1.10984 1.11982 1.12891 1.13649 1.16978 1.20588 1.23780 1.26378 1.27420 1.30379 1.33075 1.47888 1.68278 1.70750 1.78284 22.27122 22.47319 22.47803 22.51952 22.54512 22.58227 22.60457 22.63671 22.65693 22.67204 22.76470 41.51423 41.52436 41.56416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.310221 -0.279505 -0.256402 0.016443 -0.295189 -0.694024 0.215483 0.203043 -0.341571 -0.339953 -0.220216 -0.218102 -0.491504 -0.222746 0.248119 0.210596 0.193934 0.245473 0.247686 0.210243 0.270661 0.268073 0.233458 0.230549 0.235617 0.203029 0.204792 0.232234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.310221 -0.279505 -0.256402 0.264562 0.109341 0.009378 0.215483 0.203043 -0.070910 -0.071880 0.013242 0.012448 0.151934 0.009488 0.00000 4.58903243e-02 -1.35339429e+00 2.05711622e-01 1.85593981e+02 -6.31166588e+00 1.24537093e+02 -4.37458023e+00 -1.19384584e+01 7.86570730e+01 -0.0011 -0.0010 -0.0009 5.0539 7.8373 15.5190 31.9608 46.0139 65.6811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6980 45.9854 65.5524 66.9300 85.3481 111.0743 163.0217 181.5432 213.1026 219.7144 244.1591 286.3539 314.6068 374.6087 404.8082 420.6746 452.6752 471.6716 525.5902 614.3072 661.1524 679.7974 702.4575 791.3233 795.9951 829.0517 865.7866 901.4703 918.9167 936.5414 955.2052 990.4675 996.7795 1009.1289 1020.0709 1047.2049 1056.3440 1075.0728 1086.8262 1108.6230 1136.8616 1147.8961 1173.7896 1177.9111 1180.7801 1221.2246 1241.1388 1301.2835 1314.1072 1350.0124 1376.7779 1384.6177 1389.7880 1437.9219 1438.2417 1458.4047 1467.1567 1470.0289 1473.7914 1477.8206 1487.9929 1584.6219 1611.2947 1620.7652 2924.2391 2933.7180 2986.4279 2994.0741 3001.9328 3049.7821 3096.5422 3106.3063 3107.3059 3129.6068 3142.2652 3154.7589 3167.1083 3179.4475 3.5090 4.2508 3.2780 3.9499 3.2579 2.9984 4.1898 3.9380 1.7328 1.1634 1.9861 4.9468 3.0018 4.6967 2.8313 4.2312 4.0330 2.5934 4.7291 6.4406 6.3789 5.0664 1.5994 7.6216 2.1822 3.5022 1.2442 4.8381 2.3526 1.2979 1.4200 6.2398 1.3834 1.3268 2.8386 2.1056 2.7320 5.6364 1.7670 1.2796 1.6020 1.5631 1.0570 1.7010 1.1297 1.4202 2.6965 1.4480 1.3162 1.3231 1.4618 1.2787 9.9785 2.2379 1.1524 1.0515 1.0564 1.0610 1.0609 2.2722 1.0727 6.8812 6.1927 10.2046 1.0417 1.0475 1.1053 1.0358 1.1029 1.0869 1.0992 1.0975 1.1006 1.0855 1.0891 1.0940 1.0981 1.0973 0.0021 0.0053 0.0083 0.0104 0.0140 0.0218 0.0656 0.0765 0.0464 0.0331 0.0698 0.2390 0.1751 0.3883 0.2734 0.4412 0.4869 0.3399 0.7697 1.4320 1.6429 1.3794 0.4650 2.8119 0.8146 1.4183 0.5495 2.3165 1.1704 0.6707 0.7634 3.6066 0.8098 0.7961 1.7403 1.3604 1.7962 3.8382 1.2297 0.9266 1.2199 1.2135 0.8580 1.3905 0.9280 1.2479 2.4473 1.4446 1.3391 1.4208 1.6326 1.4444 11.3556 2.7262 1.4045 1.3177 1.3397 1.3509 1.3577 2.9238 1.3994 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