Gaussian 09 GINC-KIMIK2123 CBGUSER 000094751 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,14,15,16,12,13,8,9,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOO1O1C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s3s6;s2s4s6;s8;s9;s1;s2;s12s13;s14;s15;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21771.inp" -scrdir="/scratch/" chk=000094751.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094751 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 16 16 16 16 12 12 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 10 14 11 15 10 11 7 8 9 7 10 11 19 12 20 13 21 16 22 16 23 17 24 25 18 26 27 28 29 30 31 32 33 34 1.3609 1.4315 1.3602 1.431 1.2224 1.2215 1.4701 1.3873 1.3872 1.3462 1.4914 1.4869 1.0887 1.3948 1.0869 1.3948 1.0869 1.3948 1.0862 1.3949 1.0861 1.4902 1.0959 1.0959 1.4901 1.096 1.0959 1.0861 1.0937 1.0952 1.0953 1.0938 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 11 7 7 8 7 7 10 5 5 6 5 5 12 5 5 13 1 1 3 2 2 4 8 8 16 9 9 16 1 1 1 17 17 24 2 2 2 18 18 26 12 12 13 14 14 14 29 29 30 15 15 15 32 32 33 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 8 9 9 10 11 11 6 19 19 12 20 20 13 21 21 3 6 6 4 6 6 16 22 22 16 23 23 17 24 25 24 25 25 18 26 27 26 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.6265 115.4144 119.4437 119.4533 121.103 116.3217 120.6284 123.0443 126.6662 113.0086 120.306 119.4479 121.2683 119.2838 119.4491 121.2792 119.2718 126.2049 109.0525 124.7319 126.8954 108.5085 124.5909 119.9979 120.0039 119.9981 119.9955 120.0053 119.9991 109.5083 109.198 109.2292 109.9222 109.9362 109.0281 109.5145 109.2081 109.2344 109.911 109.9421 109.012 120.0065 120.0007 119.9927 111.2434 110.8736 110.8424 108.5628 108.5776 106.5865 111.2559 110.8726 110.8493 108.5628 108.5649 106.5798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 10 10 10 15 15 11 11 11 8 8 9 9 7 7 9 9 7 7 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 14 14 14 11 11 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8758 LenP2D= 28144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00115795 0.00000088 0.00000060 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.63742 2.82321 2.62601 2.83071 2.37560 2.37172 2.77340 2.69844 2.69818 2.59512 2.82071 2.84141 2.08152 2.66168 2.07287 2.66274 2.06469 2.67326 2.06984 2.67548 2.07041 2.88138 2.08834 2.08844 2.88124 2.08814 2.08834 2.07051 2.08869 2.08488 2.08526 2.08887 2.08483 2.08481 2.02423 2.02543 2.03806 2.18181 2.06319 2.04469 2.19739 2.04108 2.30000 2.00631 1.97627 2.11625 2.07686 2.09000 2.10052 2.09785 2.08403 2.14985 1.93455 2.19856 2.15237 1.92623 2.20457 2.09172 2.09380 2.09765 2.10665 2.08520 2.09127 1.86335 1.88886 1.88849 1.96693 1.96596 1.88735 1.86055 1.88364 1.89057 1.96910 1.96723 1.88949 2.08769 2.09792 2.09750 1.91525 1.93576 1.93555 1.89190 1.89113 1.89310 1.91665 1.93508 1.93529 1.89192 1.89262 1.89115 -0.00835 -3.12812 -3.13588 -1.01422 1.02700 -0.06867 3.07963 3.13222 -1.03120 1.01085 -2.87558 0.22555 0.28397 -2.89809 3.12878 -0.00038 -0.02950 3.12453 -3.13727 0.04723 0.02252 -3.07618 3.13623 0.03456 0.00233 -3.09934 3.03520 -0.08383 -0.11339 3.05077 1.83894 -1.29570 -1.29497 1.85357 0.01585 -3.13207 -3.13828 -0.00301 -0.00218 -3.13087 3.09685 -0.03184 0.00524 3.13424 -3.13002 -0.00102 -0.01203 -3.14103 3.11661 -0.01239 -3.13870 -1.04889 1.05577 1.07304 -3.12033 -1.01568 -1.06826 1.02156 3.12621 3.14156 -1.05132 1.05024 1.07707 -3.11581 -1.01424 -1.06971 1.02060 3.12216 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00005 0.00001 0.00004 0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 -0.00006 0.00011 -0.00005 0.00013 -0.00007 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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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 0.00004 -0.00009 -0.00015 -0.00005 0.00003 0.00010 -0.00001 0.00006 0.00009 0.00007 0.00000 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00009 0.00016 -0.00007 -0.00012 0.00022 -0.00010 0.00027 -0.00007 -0.00020 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00006 -0.00005 0.00006 -0.00006 0.00011 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00007 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00024 -0.00028 0.00099 0.00102 0.00102 0.00025 0.00005 -0.00240 -0.00253 -0.00253 -0.00034 -0.00027 -0.00023 -0.00016 -0.00005 -0.00004 -0.00016 -0.00015 0.00011 0.00021 0.00022 0.00032 -0.00029 -0.00036 -0.00008 -0.00015 -0.00032 -0.00037 -0.00052 -0.00056 0.00062 0.00042 0.00083 0.00063 0.00000 0.00003 -0.00001 0.00002 -0.00014 0.00000 -0.00023 -0.00009 0.00009 0.00006 0.00006 0.00003 -0.00002 0.00001 -0.00016 -0.00013 -0.00010 -0.00011 -0.00008 -0.00017 -0.00018 -0.00015 -0.00010 -0.00011 -0.00008 0.00008 0.00005 0.00010 0.00022 0.00019 0.00024 0.00017 0.00015 0.00019 2.63746 2.82312 2.62586 2.83066 2.37562 2.37181 2.77339 2.69849 2.69827 2.59519 2.82071 2.84147 2.08153 2.66169 2.07288 2.66275 2.06467 2.67327 2.06985 2.67551 2.07042 2.88142 2.08835 2.08847 2.88126 2.08818 2.08832 2.07053 2.08870 2.08490 2.08528 2.08888 2.08485 2.08483 2.02423 2.02544 2.03796 2.18196 2.06312 2.04457 2.19761 2.04098 2.30027 2.00624 1.97608 2.11630 2.07683 2.08999 2.10052 2.09786 2.08401 2.14982 1.93456 2.19857 2.15234 1.92623 2.20459 2.09171 2.09381 2.09765 2.10668 2.08519 2.09124 1.86334 1.88892 1.88851 1.96694 1.96593 1.88731 1.86048 1.88358 1.89063 1.96904 1.96735 1.88949 2.08768 2.09794 2.09750 1.91520 1.93578 1.93554 1.89191 1.89113 1.89312 1.91657 1.93510 1.93532 1.89192 1.89263 1.89116 -0.00859 -3.12840 -3.13490 -1.01320 1.02802 -0.06842 3.07968 3.12983 -1.03373 1.00833 -2.87592 0.22528 0.28374 -2.89824 3.12872 -0.00042 -0.02966 3.12438 -3.13716 0.04743 0.02274 -3.07586 3.13593 0.03419 0.00225 -3.09949 3.03487 -0.08420 -0.11390 3.05021 1.83956 -1.29528 -1.29414 1.85420 0.01585 -3.13204 -3.13829 -0.00299 -0.00232 -3.13087 3.09662 -0.03193 0.00533 3.13429 -3.12996 -0.00099 -0.01205 -3.14102 3.11645 -0.01252 -3.13880 -1.04899 1.05569 1.07287 -3.12051 -1.01582 -1.06836 1.02145 3.12614 -3.14155 -1.05127 1.05034 1.07729 -3.11562 -1.01401 -1.06953 1.02074 3.12236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000021 0.006028 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.740589e-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 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 10 14 11 15 10 11 7 8 9 7 10 11 19 12 20 13 21 16 22 16 23 17 24 25 18 26 27 28 29 30 31 32 33 34 1.3957 1.494 1.3896 1.4979 1.2571 1.2551 1.4676 1.428 1.4278 1.3733 1.4927 1.5036 1.1015 1.4085 1.0969 1.4091 1.0926 1.4146 1.0953 1.4158 1.0956 1.5248 1.1051 1.1052 1.5247 1.105 1.1051 1.0957 1.1053 1.1033 1.1035 1.1054 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 11 7 7 8 7 7 10 5 5 6 5 5 12 5 5 13 1 1 3 2 2 4 8 8 16 9 9 16 1 1 1 17 17 24 2 2 2 18 18 26 12 12 13 14 14 14 29 29 30 15 15 15 32 32 33 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 8 9 9 10 11 11 6 19 19 12 20 20 13 21 21 3 6 6 4 6 6 16 22 22 16 23 23 17 24 25 24 25 25 18 26 27 26 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.9797 116.0486 116.7722 125.0083 118.2118 117.1522 125.9009 116.9455 131.7804 114.953 113.232 121.2523 118.9955 119.7484 120.3507 120.1978 119.4063 123.1774 110.8413 125.9681 123.3216 110.3648 126.3124 119.8466 119.966 120.1864 120.702 119.4731 119.8208 106.7623 108.2238 108.2027 112.6968 112.6413 108.1372 106.6015 107.9244 108.3218 112.821 112.7142 108.2598 119.616 120.2022 120.1779 109.7355 110.9111 110.8987 108.398 108.3536 108.4668 109.8157 110.8716 110.8842 108.399 108.4393 108.3549 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 10 10 10 15 15 11 11 11 8 8 9 9 7 7 9 9 7 7 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 14 14 14 11 11 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 6 17 24 25 4 6 18 26 27 6 19 6 19 12 20 12 20 13 21 13 21 5 19 5 19 1 3 1 3 2 4 2 4 16 22 16 22 16 23 16 23 13 28 13 28 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -0.4781 -179.228 -179.6729 -58.1106 58.8426 -3.9342 176.4498 179.4631 -59.0833 57.9177 -164.7584 12.9231 16.2702 -166.0482 179.2656 -0.0216 -1.6904 179.0223 -179.7521 2.7059 1.2901 -176.252 179.6925 1.98 0.1333 -177.5793 173.904 -4.8032 -6.4965 174.7963 105.3637 -74.2381 -74.1964 106.2018 0.9079 -179.4543 -179.8102 -0.1723 -0.1248 -179.3855 177.4366 -1.824 0.3003 179.5786 -179.3368 -0.0585 -0.6894 -179.9679 178.5687 -0.7098 -179.8343 -60.0968 60.4912 61.4804 -178.782 -58.194 -61.2066 58.5309 179.1189 -180.0018 -60.2363 60.1746 61.7118 -178.5227 -58.1118 -61.2896 58.4759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,14,15,16,12,13,8,9,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOO1O1C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s3s6;s2s4s6;s8;s9;s1;s2;s12s13;s14;s15;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685154 0.000000 2.304703 3.860373 0.000000 3.858174 2.310293 4.776628 0.000000 4.789344 4.199765 4.297875 2.881393 0.000000 2.324130 2.311973 2.407517 2.401120 2.517355 0.000000 3.490295 3.515260 2.849758 2.924201 1.470062 1.346248 0.000000 5.688266 4.641395 4.979652 3.548607 1.387295 3.370659 2.467931 0.000000 5.417693 4.948053 5.254050 3.103606 1.387219 3.371055 2.467987 2.416041 0.000000 1.360905 2.818781 1.222417 3.700547 3.828057 1.491438 2.411923 4.644410 4.667987 0.000000 2.825289 1.360227 3.707014 1.221542 2.983905 1.486912 2.462306 3.645977 3.605699 2.617975 0.000000 6.961221 5.696345 6.365275 4.272319 2.402674 4.642423 3.746991 1.394841 2.789780 5.987729 4.678101 0.000000 6.741927 5.948865 6.582158 3.910553 2.402622 4.642707 3.747023 2.789767 1.394841 6.006032 4.646774 2.416041 0.000000 1.431488 3.888338 2.719159 5.276522 6.091243 3.657459 4.707582 6.973066 6.730495 2.363547 4.235921 8.288431 8.085417 0.000000 3.877288 1.431023 5.277257 2.726061 5.158062 3.645294 4.750745 5.460207 5.743696 4.225710 2.359828 6.287839 6.535524 4.951352 0.000000 7.416593 6.274545 7.055467 4.427358 2.774232 5.162148 4.244294 2.415868 2.415950 6.565265 5.102260 1.394792 1.394920 8.779052 6.781195 0.000000 2.386345 4.395651 4.186331 5.799060 7.131681 4.695798 5.851266 8.061443 7.616479 3.642089 4.901726 9.308911 8.926347 1.490212 5.112222 9.695386 0.000000 4.384755 2.385929 5.800384 4.193036 6.444391 4.683212 5.878525 6.653318 7.149151 4.892109 3.639474 7.534950 7.976162 5.116326 1.490053 8.151649 5.094234 0.000000 3.811260 4.382732 2.566472 3.994479 2.144204 2.115888 1.088737 3.006935 3.029085 2.587582 3.459018 4.263703 4.279348 4.799151 5.702234 4.776428 6.080014 6.724699 0.000000 5.622375 4.521585 4.681542 3.976132 2.161288 3.418947 2.697034 1.086883 3.405776 4.500427 3.787612 2.147087 3.876589 6.818330 5.392051 3.395958 7.979841 6.405158 3.117672 0.000000 5.123676 5.069346 5.189501 3.244979 2.161350 3.420033 2.697352 3.405879 1.086904 4.544082 3.718671 3.876621 2.146975 6.368788 5.894855 3.395995 7.157722 7.297135 3.155768 4.312146 0.000000 7.752898 6.305404 7.053697 5.081092 3.388407 5.452387 4.620078 2.154190 3.875942 6.748206 5.436202 1.086162 3.400310 9.056378 6.803945 2.154084 10.100383 7.949131 5.088779 2.469631 4.962778 0.000000 7.400170 6.707334 7.399239 4.533458 3.388292 5.452795 4.620086 3.875861 2.154148 6.777055 5.388191 3.400232 1.086094 8.723846 7.207141 2.154153 9.466247 8.681074 5.112040 4.962677 2.469432 4.297182 0.000000 2.069263 4.052453 2.687019 5.756930 6.448872 4.005689 5.044496 7.155929 7.266198 2.637751 4.610094 8.509954 8.602883 1.095890 5.110315 9.155259 2.129472 5.044519 5.086998 6.834577 7.039506 9.179810 9.332587 0.000000 2.069668 4.726368 2.687013 5.808179 6.228082 3.993389 4.806826 7.202056 6.790776 2.637979 4.828967 8.523423 8.178859 1.095909 5.879385 8.953188 2.129662 6.164403 4.680296 7.100771 6.336662 9.337557 8.772331 1.784689 0.000000 4.030344 2.069092 5.745154 2.693701 5.447767 3.992806 5.090193 5.935543 5.785289 4.590881 2.633624 6.685753 6.552722 5.094368 1.096029 6.967868 5.024297 2.129296 6.063264 6.043608 5.778287 7.299241 7.081433 5.451494 5.978935 0.000000 4.721349 2.069335 5.820672 2.693314 4.986900 3.984096 4.869030 5.055239 5.577480 4.826568 2.633593 5.705358 6.172837 5.885395 1.095917 6.230847 6.163299 2.129603 5.879940 4.992273 5.902493 6.109052 6.869998 6.003023 6.766505 1.784630 0.000000 8.470704 7.215994 8.138137 5.312018 3.860328 6.228319 5.330389 3.400117 3.400141 7.644140 6.077148 2.154056 2.154087 9.844375 7.600270 1.086096 10.727617 8.966491 5.842832 4.290899 4.290831 2.480902 2.480881 10.224706 10.027380 7.754507 6.962707 0.000000 3.346934 5.409587 4.817733 6.886706 8.109462 5.670437 6.777680 9.029693 8.616224 4.487801 5.963809 10.307443 9.947226 2.144327 6.099344 10.721359 1.093742 5.920984 6.899185 8.899077 8.134988 11.086627 10.485054 2.481063 2.482251 6.035668 7.159391 11.764148 0.000000 2.648684 4.635976 4.619581 5.641694 7.071209 4.791893 5.880569 8.125438 7.358090 3.935698 4.922524 9.303265 8.641148 2.140862 5.286139 9.532709 1.095215 5.481807 6.148056 8.189826 6.773002 10.167497 9.068947 3.049118 2.482322 4.987052 6.323666 10.538752 1.777201 0.000000 2.646740 3.956158 4.618697 5.587205 7.261270 4.799986 6.071445 8.083140 7.790003 3.934094 4.709058 9.288912 9.034979 2.140574 4.427629 9.717446 1.095345 4.204764 6.456606 7.961893 7.422535 10.022953 9.601234 2.482675 3.049091 4.349136 5.510673 10.721360 1.777472 1.756184 0.000000 5.394944 3.346588 6.887560 4.824662 7.248305 5.658005 6.814238 7.398740 7.864054 5.952973 4.484510 8.150121 8.574755 6.097783 2.144361 8.707149 5.912492 1.093768 7.710647 7.191243 8.024838 8.509700 9.222084 6.051794 7.154505 2.481022 2.482243 9.440334 6.698252 6.231774 4.948198 0.000000 4.635555 2.648250 5.655553 4.625968 6.492597 4.781073 5.902815 6.525535 7.372581 4.922041 3.933913 7.443914 8.196595 5.305290 2.140747 8.228622 5.496370 1.095262 6.677428 6.106235 7.635737 7.747984 8.998315 5.023367 6.341822 3.049056 2.482485 9.050330 6.256767 6.042002 4.662980 1.777261 0.000000 3.939674 2.646684 5.576884 4.625328 6.845973 4.786467 6.081960 7.217064 7.527294 4.692838 3.932634 8.206729 8.480832 4.425015 2.140590 8.790180 4.201910 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0.91481 0.16810 0.20217 0.18404 1.17416 0.81432 0.72692 0.66695 0.89549 0.92672 0.92536 0.15154 0.19973 0.20303 0.51384 0.20788 0.51930 0.23301 0.51946 0.23731 0.52064 0.24819 0.52064 0.24757 0.51757 0.25514 0.51792 0.25866 0.51753 0.25597 0.51782 0.25695 0.52060 0.24765 0.51156 0.27226 0.51251 0.25777 0.51248 0.26131 0.51158 0.27245 0.51250 0.25793 0.51251 0.26180 -1.8060 -1.4290 -0.4950 2.3556 -86.9859 -102.4929 -104.5503 2.2803 4.1407 -8.4342 11.0238 -4.4832 -6.5407 2.2803 4.1407 -8.4342 -0.3838 -22.8405 -1.2425 -13.1201 -3.2329 -12.7494 27.5593 0.5652 -8.5532 1.8979 -4801.5889 -1544.8274 -522.4763 -225.2590 -28.7168 62.4593 -17.3281 -17.1720 -4.2810 -1144.7928 -930.8528 -384.5088 -35.9176 29.2034 6.3317 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 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,14,15,16,12,13,8,9,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOO1O1C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s3s6;s2s4s6;s8;s9;s1;s2;s12s13;s14;s15;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998389 0.000000 2.334190 4.236707 0.000000 3.410862 2.328604 4.661323 0.000000 4.965802 4.011459 4.317436 3.688393 0.000000 2.378705 2.376162 2.452047 2.463953 2.593358 0.000000 3.634151 3.391227 2.866536 3.311254 1.467619 1.373280 0.000000 6.092568 5.264464 4.984597 5.115903 1.427950 3.787988 2.465954 0.000000 5.497027 3.987633 5.378729 3.253296 1.427817 3.219967 2.568446 2.450585 0.000000 1.395661 3.101319 1.257112 3.476993 3.881193 1.492653 2.446389 4.859303 4.682247 0.000000 2.674995 1.389627 3.745638 1.255058 3.235178 1.503610 2.562883 4.613998 3.207348 2.553995 0.000000 7.387953 6.224853 6.390229 5.963254 2.471810 5.031871 3.777979 1.408502 2.834416 6.209819 5.626618 0.000000 6.902942 5.190309 6.698114 4.466201 2.461157 4.615302 3.838984 2.815300 1.409063 6.068828 4.542796 2.446468 0.000000 1.493977 4.336614 2.753455 4.832936 6.298279 3.762801 4.888041 7.309437 6.941301 2.450835 4.163235 8.658976 8.348647 0.000000 4.030780 1.497946 5.639348 2.754158 5.168664 3.767413 4.765625 6.452606 4.791322 4.456120 2.450120 7.238754 5.808961 5.234068 0.000000 7.741338 6.195939 7.137012 5.698703 2.853437 5.370978 4.318246 2.443012 2.455014 6.726629 5.600699 1.414628 1.415802 9.122470 6.961796 0.000000 2.422974 4.751645 4.243379 5.198075 7.376954 4.787079 6.055390 8.514142 7.802868 3.721091 4.746313 9.809295 9.197824 1.524763 5.239343 10.118437 0.000000 4.839148 2.423549 6.337670 4.241514 6.129089 4.782800 5.716611 7.265381 5.868809 5.284046 3.716544 8.021192 6.785619 5.825217 1.524687 7.808784 5.747899 0.000000 3.877057 4.231018 2.401294 4.290996 2.175125 2.071843 1.101491 2.602712 3.493194 2.509249 3.493506 4.007978 4.629177 4.884041 5.678067 4.842730 6.223253 6.521518 0.000000 6.106709 5.684732 4.617671 5.733587 2.181925 3.990292 2.644134 1.096913 3.443670 4.768740 5.082134 2.172633 3.912202 7.166525 7.001032 3.436306 8.487752 7.728642 2.312030 0.000000 5.031902 3.415472 5.367909 2.300743 2.191289 3.004778 2.831546 3.447002 1.092589 4.469397 2.546331 3.926136 2.165877 6.510644 4.025606 3.438507 7.199027 5.260345 3.885635 4.355121 0.000000 8.262559 7.203290 7.049725 7.036044 3.460913 5.948303 4.639428 2.173648 3.929712 7.018848 6.649327 1.095311 3.441551 9.465399 8.252169 2.181527 10.683684 8.956978 4.672479 2.499879 5.021320 0.000000 7.486374 5.568400 7.545530 4.669509 3.450355 5.319882 4.731799 3.910763 2.169090 6.801794 4.969422 3.439091 1.095611 8.962397 5.921530 2.178903 9.675431 6.919278 5.604069 5.007627 2.484767 4.347422 0.000000 2.117981 4.588578 2.690674 5.503126 6.514895 4.080794 5.083991 7.393985 7.292720 2.700298 4.637951 8.764694 8.677974 1.105100 5.571636 9.340643 2.201475 5.921308 4.944346 7.135206 6.978582 9.498338 9.362827 0.000000 2.117750 5.113897 2.694489 5.235164 6.463750 4.075353 5.035515 7.397228 7.185183 2.705297 4.682257 8.764956 8.583760 1.105156 6.086732 9.296435 2.200834 6.810982 4.881112 7.182689 6.809263 9.529377 9.236338 1.789689 0.000000 3.816702 2.117473 5.762799 2.724393 5.770749 4.064189 5.224822 7.127367 5.392172 4.538590 2.703551 7.977422 6.475816 4.890849 1.104997 7.696141 4.636232 2.202857 6.102786 7.651580 4.506724 9.017124 6.546371 5.388604 5.721990 0.000000 4.811650 2.122697 6.260574 2.665917 4.989611 4.104356 4.893235 6.265383 4.326044 5.068926 2.701437 6.868243 5.162811 6.120876 1.105100 6.392899 6.180000 2.201622 5.910417 6.961865 3.504965 7.905489 5.112154 6.517932 6.885153 1.790946 0.000000 8.819603 7.159307 8.226332 6.634802 3.949100 6.454565 5.413705 3.437239 3.445980 7.820574 6.610623 2.181993 2.182790 10.210766 7.817299 1.095669 11.185068 8.617265 5.914159 4.342820 4.339058 2.516547 2.511445 10.429517 10.386925 8.571659 7.161754 0.000000 3.395400 5.810804 4.884545 6.291010 8.354945 5.773549 6.987985 9.433545 8.850861 4.582360 5.833127 10.760194 10.252316 2.164427 6.281929 11.133944 1.105289 6.675470 7.044143 9.326185 8.276345 11.597677 10.755508 2.551818 2.549288 5.665664 7.247799 12.209370 0.000000 2.675486 4.871967 4.666751 4.844924 7.401568 4.875588 6.161131 8.619323 7.681532 4.000245 4.661440 9.865071 9.055926 2.177833 5.219977 10.063770 1.103273 5.947965 6.432656 8.691731 6.979041 10.788183 9.448925 3.114698 2.549362 4.460510 6.046039 11.110053 1.791262 0.000000 2.678678 4.322166 4.665855 5.138457 7.450196 4.883917 6.204295 8.620061 7.786772 3.999459 4.621786 9.868631 9.149931 2.177827 4.614263 10.108934 1.103472 4.908636 6.483483 8.655489 7.149215 10.764321 9.577550 2.548011 3.114376 4.029413 5.629667 11.154288 1.790923 1.790563 0.000000 5.733228 3.397722 7.378851 4.887760 7.043683 5.772937 6.716804 8.199732 6.628201 6.290622 4.580975 8.867176 7.442291 6.657629 2.165456 8.526409 6.379371 1.105382 7.566094 8.727827 5.944590 9.817203 7.433099 6.808764 7.653142 2.556249 2.552052 9.265296 7.266121 6.492964 5.476840 0.000000 5.333536 2.675176 6.477344 4.643175 5.849331 4.884338 5.596909 6.840275 5.623422 5.518731 3.989841 7.500919 6.414628 6.382480 2.177249 7.310376 6.512351 1.103247 6.378853 7.301795 5.187830 8.374283 6.590086 6.357035 7.343505 3.115185 2.549402 8.069705 7.438332 6.791868 5.715114 1.791328 0.000000 4.462407 2.674843 6.004007 4.679212 6.532136 4.855634 5.893792 7.641562 6.481922 5.042000 3.994884 8.531351 7.513628 5.220468 2.177399 8.475819 5.075635 1.103236 6.562900 7.966709 5.912914 9.434122 7.756447 5.199323 6.271870 2.548903 3.114525 9.345292 5.912219 5.432739 4.152496 1.791773 1.789090 0.000000 0.6115392 0.2327038 0.1852595 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8690 LenP2D= 27673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.91D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.479222201439 -842.599095246175 -0.119873044737 -842.669089434387 -0.069994188212 -842.188659334674 0.480430099713 -842.847917540285 -0.659258205611 -842.881321700460 -0.033404160175 -842.883187843669 -0.001866143209 -842.883330784983 -0.000142941314 -842.883361041637 -0.000030256654 -842.883366621096 -0.000005579459 -842.883322971844 0.000043649252 -842.883322759083 0.000000212762 -842.883323272000 -0.000000512918 -842.883323367042 -0.000000095042 -842.883323398706 -0.000000031664 -842.883323399663 -0.000000000958 -842.883323399801 -0.000000000137 -842.883323399805 -0.000000000005 -842.883323399823 -0.000000000017 -842.883323400 19 8.401803654254e+02 -4.558985924802e+03 1.581107825088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10553915e-01 -5.62207557e-01 -1.94745342e-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 29 30 31 32 33 34 8 8 8 8 6 6 6 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 1 1 0.001125486 -0.010551023 -0.014474141 -0.010381099 0.003805346 0.014174913 -0.008372068 0.037067651 0.027014787 0.025761246 -0.027541160 -0.026387390 -0.020212553 0.003194670 -0.001174240 -0.001235669 0.006766277 0.000958530 0.013955547 0.009462594 0.003509592 0.005465393 -0.005146605 0.016182695 0.007699490 0.004371630 -0.016705328 0.021690095 -0.037709563 -0.016987159 -0.016899491 0.039755229 0.017005712 0.006800168 -0.004601092 0.008201382 0.004383434 0.001882027 -0.009896956 -0.020072737 0.017009401 0.008835402 0.003934860 -0.025803408 -0.010753653 0.012314966 -0.005287292 -0.001079693 -0.004970486 -0.013209240 -0.013809008 -0.015884494 0.002057405 0.011801473 -0.008301465 0.007207589 0.003795060 -0.004551605 0.000667941 0.004416589 -0.004875101 0.001393289 -0.002916862 0.003092711 -0.002674645 0.005181672 0.002620943 -0.000025633 -0.006011303 0.000056258 0.003208926 0.007717698 0.001559238 0.007935284 0.002669426 0.003863848 -0.000985600 -0.007297173 0.007735811 -0.002986042 -0.001797664 0.006193924 -0.002601255 -0.000827877 -0.005339290 0.003375627 0.001168442 0.000467401 0.001635576 -0.006495030 -0.002395593 -0.005920973 0.002095877 -0.000007359 -0.006154836 -0.001779605 0.000597338 -0.001202292 0.006554831 -0.005819147 0.001604196 -0.002890999 0.039755229 0.011878435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.914841814271 -842.914842068899 -0.000000254628 -842.914734999328 0.000107069571 -842.914735065301 -0.000000065973 -842.914735183321 -0.000000118020 -842.914735247245 -0.000000063924 -842.914735281207 -0.000000033962 -842.914735281314 -0.000000000107 -842.914735281464 -0.000000000150 -842.914735281488 -0.000000000025 -842.914735281 10 8.388469546013e+02 -4.494397706265e+03 1.549600583933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806182 -18.805208 -18.763743 -18.757242 -10.035563 -10.029787 -9.957382 -9.956988 -9.937491 -9.933970 -9.931169 -9.919665 -9.918755 -9.917100 -9.915958 -9.913721 -9.896661 -9.896247 -1.011459 -1.003576 -0.931118 -0.927801 -0.792019 -0.753300 -0.710891 -0.704026 -0.686188 -0.682389 -0.616381 -0.592502 -0.568574 -0.555851 -0.536507 -0.523936 -0.494841 -0.483560 -0.461312 -0.442026 -0.435710 -0.427662 -0.417448 -0.407043 -0.401940 -0.389413 -0.384581 -0.377079 -0.372078 -0.365860 -0.357530 -0.353365 -0.350161 -0.347227 -0.340527 -0.322734 -0.321230 -0.315097 -0.306918 -0.304400 -0.298306 -0.279479 -0.259724 -0.251991 -0.239998 -0.236697 -0.226805 -0.213830 -0.105174 -0.055834 -0.044777 -0.028752 0.021624 0.053474 0.065844 0.083019 0.087833 0.094351 0.097337 0.106377 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57.407195 57.405484 57.405343 57.405212 57.404717 57.400291 57.395220 57.383094 57.382939 57.391375 57.396714 57.396714 57.384417 105.850187 105.847537 105.842124 105.840071 8.388469546013D+02 PT5964.400S 2017-06-21T04:13:48.000+02:00 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 29 30 31 32 33 34 O O O O C C C 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 H H -0.224734 -0.225396 -0.218228 -0.200307 0.372669 0.099746 -0.376143 -0.407988 -0.367797 0.175811 0.172618 -0.219161 -0.223885 -0.227043 -0.225488 -0.245717 -0.684404 -0.684225 0.278275 0.247690 0.243227 0.231164 0.231796 0.227296 0.223422 0.226506 0.225226 0.231751 0.216178 0.229718 0.226206 0.215965 0.229575 0.225681 0.00000 -10.02979 -9.95738 -9.95699 -9.93749 -9.93397 -9.93117 -9.91966 -9.91875 -9.91710 -9.91596 -9.91372 -9.89666 -9.89625 -1.01146 -1.00358 -0.93112 -0.92780 -0.79202 -0.75330 -0.71089 -0.70403 -0.68619 -0.68239 -0.61638 -0.59250 -0.56857 -0.55585 -0.53651 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85926 0.95177 0.90258 0.98725 1.20739 1.21838 0.17265 0.41419 0.42606 1.13244 0.85921 0.95641 0.89526 1.20610 1.01433 1.18569 0.40579 0.19650 0.38473 1.13253 0.85916 0.97545 0.85552 1.28729 1.04426 1.04481 0.45070 0.27701 0.32843 1.13254 0.85913 0.97485 0.87422 1.05691 1.27058 1.04533 0.38372 0.43171 0.21627 1.17437 0.81393 0.75696 0.42313 0.89847 0.84289 0.86212 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AuxInfo=1/0/N:17,18,14,15,16,12,13,8,9,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOO1O1C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s3s6;s2s4s6;s8;s9;s1;s2;s12s13;s14;s15;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000094751 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,14,15,16,12,13,8,9,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOO1O1C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s3s6;s2s4s6;s8;s9;s1;s2;s12s13;s14;s15;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6429.inp" -scrdir="/scratch/" chk=000094751-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 000094751 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 16 16 16 16 12 12 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000094 0.000032 0.083084 0.025349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.436244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.0353911939 212 496 212 66 66 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 34 34 34 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 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,14,15,16,12,13,8,9,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOO1O1C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s3s6;s2s4s6;s8;s9;s1;s2;s12s13;s14;s15;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998390 0.000000 2.334191 4.236708 0.000000 3.410862 2.328604 4.661324 0.000000 4.965802 4.011459 4.317436 3.688393 0.000000 2.378705 2.376162 2.452048 2.463954 2.593358 0.000000 3.634151 3.391227 2.866536 3.311255 1.467619 1.373280 0.000000 6.092568 5.264465 4.984598 5.115904 1.427951 3.787989 2.465955 0.000000 5.497028 3.987634 5.378730 3.253297 1.427817 3.219968 2.568446 2.450586 0.000000 1.395661 3.101320 1.257113 3.476993 3.881193 1.492653 2.446389 4.859304 4.682248 0.000000 2.674995 1.389626 3.745639 1.255059 3.235178 1.503610 2.562883 4.613999 3.207348 2.553995 0.000000 7.387953 6.224853 6.390230 5.963254 2.471810 5.031871 3.777980 1.408502 2.834415 6.209819 5.626618 0.000000 6.902943 5.190309 6.698115 4.466202 2.461158 4.615302 3.838985 2.815301 1.409063 6.068828 4.542796 2.446468 0.000000 1.493976 4.336614 2.753455 4.832936 6.298278 3.762801 4.888041 7.309437 6.941301 2.450835 4.163234 8.658976 8.348647 0.000000 4.030780 1.497945 5.639347 2.754158 5.168664 3.767412 4.765624 6.452606 4.791322 4.456120 2.450120 7.238754 5.808961 5.234067 0.000000 7.741339 6.195939 7.137013 5.698703 2.853437 5.370979 4.318246 2.443013 2.455014 6.726629 5.600699 1.414628 1.415803 9.122470 6.961797 0.000000 2.422974 4.751645 4.243379 5.198075 7.376953 4.787078 6.055389 8.514142 7.802867 3.721091 4.746312 9.809295 9.197824 1.524763 5.239342 10.118437 0.000000 4.839149 2.423549 6.337670 4.241514 6.129088 4.782800 5.716611 7.265381 5.868808 5.284046 3.716544 8.021191 6.785619 5.825217 1.524687 7.808784 5.747898 0.000000 3.877057 4.231018 2.401294 4.290996 2.175125 2.071843 1.101490 2.602712 3.493194 2.509248 3.493506 4.007978 4.629177 4.884040 5.678066 4.842730 6.223253 6.521518 0.000000 6.106709 5.684732 4.617671 5.733588 2.181925 3.990292 2.644134 1.096912 3.443670 4.768740 5.082134 2.172633 3.912202 7.166525 7.001032 3.436305 8.487751 7.728642 2.312031 0.000000 5.031902 3.415471 5.367909 2.300743 2.191289 3.004778 2.831547 3.447002 1.092589 4.469398 2.546330 3.926136 2.165877 6.510644 4.025606 3.438507 7.199027 5.260345 3.885634 4.355121 0.000000 8.262559 7.203290 7.049725 7.036043 3.460913 5.948303 4.639428 2.173648 3.929712 7.018848 6.649326 1.095311 3.441551 9.465398 8.252169 2.181526 10.683683 8.956977 4.672478 2.499878 5.021320 0.000000 7.486374 5.568400 7.545530 4.669509 3.450355 5.319882 4.731799 3.910763 2.169090 6.801794 4.969422 3.439090 1.095611 8.962397 5.921530 2.178903 9.675431 6.919278 5.604069 5.007626 2.484767 4.347422 0.000000 2.117981 4.588578 2.690674 5.503126 6.514895 4.080794 5.083990 7.393986 7.292720 2.700298 4.637952 8.764694 8.677974 1.105101 5.571635 9.340643 2.201475 5.921308 4.944345 7.135206 6.978582 9.498337 9.362827 0.000000 2.117749 5.113897 2.694489 5.235163 6.463750 4.075353 5.035515 7.397228 7.185183 2.705296 4.682257 8.764956 8.583760 1.105157 6.086731 9.296435 2.200833 6.810982 4.881112 7.182689 6.809263 9.529376 9.236337 1.789689 0.000000 3.816702 2.117473 5.762800 2.724393 5.770749 4.064189 5.224822 7.127368 5.392172 4.538590 2.703551 7.977422 6.475817 4.890849 1.104997 7.696141 4.636232 2.202857 6.102786 7.651580 4.506724 9.017124 6.546371 5.388604 5.721989 0.000000 4.811650 2.122696 6.260574 2.665918 4.989611 4.104355 4.893234 6.265383 4.326044 5.068926 2.701436 6.868243 5.162812 6.120875 1.105100 6.392899 6.179999 2.201621 5.910416 6.961864 3.504965 7.905489 5.112155 6.517932 6.885153 1.790946 0.000000 8.819603 7.159308 8.226332 6.634803 3.949100 6.454565 5.413706 3.437240 3.445980 7.820574 6.610624 2.181993 2.182790 10.210766 7.817300 1.095669 11.185068 8.617265 5.914159 4.342820 4.339058 2.516547 2.511445 10.429518 10.386925 8.571660 7.161754 0.000000 3.395400 5.810805 4.884545 6.291011 8.354945 5.773550 6.987985 9.433545 8.850862 4.582360 5.833128 10.760194 10.252317 2.164428 6.281929 11.133944 1.105289 6.675471 7.044143 9.326186 8.276346 11.597677 10.755509 2.551819 2.549289 5.665664 7.247799 12.209370 0.000000 2.675486 4.871967 4.666751 4.844924 7.401568 4.875589 6.161131 8.619324 7.681532 4.000246 4.661440 9.865071 9.055927 2.177833 5.219977 10.063771 1.103273 5.947966 6.432656 8.691731 6.979042 10.788183 9.448926 3.114698 2.549362 4.460510 6.046039 11.110054 1.791263 0.000000 2.678678 4.322166 4.665855 5.138457 7.450196 4.883917 6.204295 8.620062 7.786772 3.999460 4.621785 9.868631 9.149931 2.177827 4.614263 10.108934 1.103472 4.908636 6.483483 8.655489 7.149215 10.764321 9.577550 2.548012 3.114376 4.029413 5.629666 11.154288 1.790923 1.790563 0.000000 5.733229 3.397722 7.378852 4.887760 7.043683 5.772938 6.716804 8.199733 6.628202 6.290622 4.580975 8.867176 7.442292 6.657629 2.165457 8.526409 6.379371 1.105382 7.566094 8.727827 5.944590 9.817203 7.433099 6.808764 7.653143 2.556250 2.552051 9.265296 7.266122 6.492965 5.476840 0.000000 5.333537 2.675176 6.477345 4.643175 5.849331 4.884338 5.596909 6.840275 5.623422 5.518732 3.989841 7.500918 6.414629 6.382480 2.177249 7.310376 6.512351 1.103247 6.378853 7.301795 5.187830 8.374283 6.590086 6.357035 7.343506 3.115186 2.549402 8.069706 7.438332 6.791869 5.715114 1.791328 0.000000 4.462408 2.674843 6.004008 4.679212 6.532136 4.855634 5.893792 7.641563 6.481923 5.042001 3.994885 8.531351 7.513629 5.220468 2.177399 8.475820 5.075635 1.103236 6.562900 7.966709 5.912914 9.434122 7.756448 5.199323 6.271870 2.548904 3.114525 9.345292 5.912219 5.432739 4.152496 1.791773 1.789091 0.000000 C14H16O4 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 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,14,15,16,12,13,8,9,7,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOO1O1C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s3s6;s2s4s6;s8;s9;s1;s2;s12s13;s14;s15;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6115392 0.2327038 0.1852595 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= 9870 NPrTT= 50512 LenC2= 8690 LenP2D= 27673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.91D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.534973232183 -842.635109403959 -0.100136171776 -842.676808627385 -0.041699223426 -842.228072859745 0.448735767640 -842.888312065862 -0.660239206117 -842.909309548764 -0.020997482902 -842.914263514862 -0.004953966098 -842.914587417812 -0.000323902950 -842.914631784804 -0.000044366992 -842.914643111320 -0.000011326516 -842.914763910046 -0.000120798726 -842.914763584245 0.000000325801 -842.914764148376 -0.000000564131 -842.914764157076 -0.000000008700 -842.914764202483 -0.000000045407 -842.914764204318 -0.000000001834 -842.914764204479 -0.000000000161 -842.914764204524 -0.000000000045 -842.914764204506 0.000000000018 -842.914764205 19 8.388467598735e+02 -4.494397087180e+03 1.549600171908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736119. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 7.13D+02 2.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.54D+02 3.35D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 8.73D-01 6.38D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 4.13D-04 1.58D-03. 72 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 6.76D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 7.21D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.46D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.466 4.728 158.741 -3.610 20.763 111.105 480.683 14.659 290.964 -11.410 72.483 216.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2080.100S 2017-06-21T04:23:00.000+02:00 -18.80619 -18.80521 -18.76375 -18.75725 -10.03558 -10.02980 -9.95738 -9.95699 -9.93749 -9.93397 -9.93118 -9.91967 -9.91876 -9.91710 -9.91596 -9.91373 -9.89666 -9.89624 -1.01146 -1.00358 -0.93112 -0.92781 -0.79202 -0.75330 -0.71089 -0.70403 -0.68619 -0.68239 -0.61638 -0.59250 -0.56857 -0.55585 -0.53651 -0.52394 -0.49485 -0.48356 -0.46132 -0.44203 -0.43571 -0.42766 -0.41745 -0.40705 -0.40194 -0.38941 -0.38458 -0.37708 -0.37208 -0.36586 -0.35753 -0.35337 -0.35016 -0.34723 -0.34053 -0.32274 -0.32123 -0.31510 -0.30692 -0.30440 -0.29831 -0.27948 -0.25973 -0.25199 -0.24001 -0.23670 -0.22681 -0.21383 -0.10518 -0.05585 -0.04479 -0.02875 0.02162 0.05346 0.06584 0.08300 0.08782 0.09434 0.09733 0.10637 0.10796 0.12092 0.12581 0.13136 0.14708 0.15098 0.15647 0.16163 0.16239 0.16523 0.17608 0.17696 0.18484 0.18798 0.18923 0.19320 0.20235 0.20922 0.22346 0.23331 0.23443 0.24222 0.24879 0.26107 0.26464 0.26855 0.27057 0.27344 0.27526 0.28120 0.29182 0.29433 0.29783 0.30874 0.31399 0.32178 0.32927 0.33614 0.34940 0.35042 0.35727 0.36461 0.37148 0.37778 0.38453 0.39219 0.39675 0.40362 0.40611 0.42340 0.43128 0.44497 0.45052 0.45679 0.45798 0.46879 0.47312 0.48381 0.49858 0.51842 0.53589 0.55450 0.57535 0.57833 0.59437 0.61107 0.63108 0.65559 0.66067 0.68097 0.70595 0.72324 0.74139 0.76660 0.77477 0.79463 0.80986 0.83687 0.86011 0.86184 0.87832 0.88608 0.90360 0.91647 0.92697 0.93068 0.94996 0.95674 0.96800 0.97592 0.99325 1.00956 1.03702 1.06370 1.06577 1.06678 1.07509 1.08167 1.08656 1.09611 1.12344 1.13161 1.14679 1.19422 1.24201 1.25577 1.26881 1.27585 1.33957 1.37487 1.43115 1.48640 1.65675 1.70785 1.74675 1.76487 22.27523 22.43919 22.48728 22.49187 22.51890 22.54093 22.56548 22.58943 22.61634 22.61846 22.65447 22.67868 22.76503 22.77168 41.50971 41.51806 41.54787 41.55871 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 29 30 31 32 33 34 O O O O C C C 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 H H -0.271871 -0.236403 -0.255065 -0.245139 0.444561 0.134124 -0.353449 -0.386783 -0.357998 0.178834 0.123966 -0.242046 -0.243826 -0.224603 -0.216706 -0.232457 -0.674702 -0.672900 0.258918 0.236706 0.273735 0.232284 0.231526 0.230380 0.230499 0.231528 0.226123 0.233130 0.212017 0.234177 0.227872 0.210227 0.232205 0.231134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.271871 -0.236403 -0.255065 -0.245139 0.444561 0.134124 -0.094531 -0.150077 -0.084263 0.178834 0.123966 -0.009762 -0.012300 0.236276 0.240945 0.000673 -0.000635 0.000666 0.00000 -5.17299822e-02 8.43380579e-01 -4.34392639e-01 2.76466067e+02 4.72757447e+00 1.58740665e+02 -3.60991063e+00 2.07625534e+01 1.11104760e+02 -18.2275 -7.7449 -3.6318 -0.0004 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