Gaussian 09 GINC-KIMIK2067 CBGUSER 000296389 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.19439999999975 0 1 AuxInfo=1/0/N:26,25,23,24,19,18,17,20,21,14,22,12,11,15,16,13,7,10,8,9,5,6,1,3,2,4/E:(8,9)(14,15)(19,20)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s11;s7;s12;s8s13;s9s13;s11;s12;s14;s15;s16;s10s20s21;s17s19;s14;s18;s24s25;s7;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-872.inp" -scrdir="/scratch/" chk=000296389.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 000296389 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 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 2 2 2 2 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 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 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 R35 R36 R37 R38 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 25 26 8 9 8 9 10 10 11 13 27 15 16 22 12 17 14 18 15 16 19 24 20 21 23 28 25 29 23 30 22 31 22 32 33 26 34 26 35 36 1.2146 1.2167 1.2317 1.2144 1.2181 1.2181 1.451 1.3542 1.0534 1.4601 1.4804 1.4701 1.4383 1.3799 1.4212 1.4307 1.4527 1.4459 1.4307 1.4322 1.4 1.3872 1.421 1.0909 1.3725 1.0896 1.373 1.0913 1.3979 1.1085 1.4099 1.1064 1.0911 1.3715 1.0901 1.4258 1.0905 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 11 11 13 1 1 3 2 2 4 5 5 6 7 7 12 11 11 14 7 7 15 12 12 19 8 8 13 9 9 13 11 11 23 12 12 25 14 14 23 15 15 22 16 16 22 10 10 20 17 17 19 14 14 26 18 18 26 24 24 25 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 27 27 3 15 15 4 16 16 6 22 22 12 17 17 14 18 18 15 16 16 19 24 24 13 20 20 13 21 21 23 28 28 25 29 29 23 30 30 22 31 31 22 32 32 20 21 21 19 33 33 26 34 34 26 35 35 25 36 36 126.8805 114.0238 119.0784 123.8974 118.1446 117.9578 125.9707 116.6459 117.335 125.6413 117.1886 117.17 118.6825 119.1654 122.0008 117.4171 123.4376 119.1433 119.6026 124.4928 115.7628 119.8627 119.1351 121.0017 122.6081 116.7556 120.635 122.5201 115.9714 121.3804 119.4791 121.65 118.8708 120.376 119.5576 120.0598 120.7772 118.5755 120.6465 120.4399 119.8314 119.7287 120.0365 120.661 119.2874 120.0723 119.6794 120.2089 120.459 118.5113 121.0295 120.4984 118.5932 120.908 120.5557 120.7334 118.7101 120.2866 120.9621 118.7505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 27 27 11 11 27 27 1 1 3 3 2 2 4 4 5 5 6 6 7 7 17 17 7 7 12 12 11 11 18 18 11 11 14 14 7 7 16 16 7 7 15 15 12 12 24 24 12 12 19 19 8 8 13 13 9 9 13 13 11 11 28 28 12 12 29 29 14 14 30 30 15 15 31 31 16 16 32 32 14 14 34 34 18 18 35 35 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 22 22 22 22 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 24 24 24 24 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 23 23 23 23 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 12 17 12 17 15 16 15 16 13 20 13 20 13 21 13 21 20 21 20 21 14 18 14 18 23 28 23 28 19 24 19 24 25 29 25 29 8 20 8 20 9 21 9 21 23 30 23 30 26 34 26 34 22 31 22 31 22 32 22 32 19 33 19 33 26 35 26 35 17 33 17 33 10 21 10 21 10 20 10 20 25 36 25 36 24 36 24 36 -122.8299 61.5504 55.6318 -119.988 -170.4295 5.0516 11.1782 -173.3406 -176.101 4.309 3.7366 -175.8533 -141.5153 42.5502 40.8626 -135.072 1.7655 179.4877 -178.3638 -0.6416 -175.2999 5.2275 0.1895 -179.2831 175.8621 -4.0733 0.3937 -179.5416 -0.5409 179.7181 178.9552 -0.7858 -179.8264 1.1067 0.7096 -178.3573 -15.7554 163.819 168.3794 -12.0461 22.7005 -161.581 -161.6619 14.0566 0.3162 -179.3672 -179.9478 0.3689 0.3221 -179.9265 -179.4159 0.3356 -177.6554 2.4299 2.746 -177.1687 169.3321 -9.2476 -6.6527 174.7677 -0.6346 179.2654 179.3026 -0.7974 -0.1565 -179.8304 178.9056 -0.7683 0.2814 -179.6161 179.9581 0.0607 -176.9173 5.3726 2.9974 -174.7126 178.8205 -3.4604 -2.5803 175.1388 0.2354 179.9165 -179.5103 0.1708 -0.323 179.9889 179.3574 -0.3307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 13084 LenP2D= 41766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00478 0.00751 0.00769 0.01068 0.01501 0.01531 0.01603 0.01669 0.01673 0.01707 0.01717 0.01719 0.01888 0.01918 0.01935 0.01971 0.01986 0.02024 0.02054 0.02070 0.02098 0.02102 0.02108 0.02128 0.02159 0.02176 0.02243 0.02276 0.03554 0.04998 0.09031 0.09321 0.09763 0.15755 0.15846 0.15973 0.15976 0.15994 0.15999 0.15999 0.16000 0.16002 0.16038 0.21090 0.22004 0.22079 0.22522 0.22814 0.23319 0.23436 0.23609 0.24195 0.24543 0.24780 0.24910 0.24939 0.24984 0.24995 0.25001 0.25035 0.25331 0.26892 0.31422 0.32775 0.33041 0.34116 0.34664 0.34682 0.34721 0.34748 0.34785 0.34801 0.34858 0.35121 0.36224 0.36523 0.36765 0.37245 0.38348 0.38844 0.39136 0.39796 0.40665 0.41278 0.42248 0.42596 0.43551 0.45432 0.47266 0.47686 0.48609 0.49184 0.49815 0.50395 0.58652 0.66142 0.89591 0.95953 0.96254 0.96407 0.97466 1.00408 RFO step: Lambda=-1.68651827D-06. 1 2 3 0.00219813 0.00000412 0.00000000 0.00000173 0.00000041 0.00000041 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 R35 R36 R37 R38 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 A57 A58 A59 A60 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.42873 2.43854 2.48618 2.43695 2.44044 2.44243 2.70037 2.58375 1.97039 2.77271 2.79961 2.78588 2.72663 2.65147 2.73765 2.70652 2.75827 2.73967 2.70818 2.70959 2.65529 2.63774 2.69027 2.06996 2.64156 2.06925 2.63995 2.07080 2.64864 2.06595 2.66688 2.06673 2.06810 2.63808 2.07149 2.70232 2.06941 2.06934 2.25808 2.05977 1.95632 2.13172 2.08269 2.06877 2.17692 2.05502 2.05069 2.17478 2.05655 2.05185 2.05973 2.10591 2.11228 2.06052 2.14555 2.07705 2.10278 2.18267 1.99724 2.08784 2.07687 2.11846 2.12611 2.02178 2.13513 2.11955 2.01250 2.14548 2.09790 2.09996 2.08468 2.10463 2.09325 2.08498 2.10654 2.07606 2.10058 2.08563 2.09162 2.10589 2.08230 2.09902 2.10105 2.08661 2.08369 2.11230 2.10097 2.07939 2.10265 2.10918 2.07170 2.10230 2.10337 2.09241 2.08734 2.09492 2.09974 2.08847 -2.53669 0.71382 0.76143 -2.27124 -2.75564 0.35030 0.23687 -2.94038 3.01897 -0.10376 -0.12778 3.03267 -2.60010 0.65238 0.57551 -2.45520 0.00322 3.10864 -3.14156 -0.03613 -3.02568 0.12860 0.00658 -3.12233 3.04485 -0.05816 0.01548 -3.08753 -0.01990 3.12830 3.10952 -0.02546 -3.12607 0.04318 0.02832 -3.08561 -0.12058 3.00092 3.05307 -0.10861 0.29039 -2.97067 -2.88495 0.13717 0.01146 -3.13437 -3.13690 0.00045 0.00587 -3.13976 -3.12899 0.00856 3.13827 0.00790 0.01564 -3.11473 2.95739 -0.14080 -0.07149 3.11351 -0.02446 3.13700 3.07889 -0.04283 -0.01128 -3.14053 3.10278 -0.02647 0.01085 3.13231 -3.12644 -0.00498 -3.11841 0.05996 0.01186 -3.09295 -3.13801 -0.03313 -0.03988 3.06500 0.01143 -3.14103 -3.12605 0.00468 -0.00892 -3.13972 3.12037 -0.01043 0.00015 0.00018 -0.00026 -0.00001 0.00005 -0.00003 -0.00028 0.00007 0.00033 0.00030 0.00019 0.00011 -0.00003 0.00003 -0.00006 -0.00009 -0.00014 -0.00012 -0.00006 -0.00005 0.00007 0.00012 -0.00014 -0.00001 -0.00005 -0.00005 -0.00009 -0.00003 -0.00004 0.00006 -0.00004 0.00003 -0.00003 -0.00009 -0.00004 -0.00012 -0.00004 -0.00004 -0.00022 -0.00008 0.00030 0.00003 0.00003 -0.00007 0.00006 -0.00012 0.00006 0.00010 -0.00005 -0.00005 -0.00004 0.00004 0.00000 -0.00004 0.00006 -0.00002 0.00007 -0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00009 0.00001 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00008 0.00006 0.00003 -0.00010 0.00004 0.00006 -0.00005 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00007 -0.00002 -0.00007 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00017 0.00003 -0.00004 0.00018 0.00014 0.00015 0.00017 -0.00013 0.00047 0.00013 -0.00016 -0.00022 -0.00021 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 -0.00006 -0.00007 0.00011 -0.00003 -0.00007 -0.00003 -0.00006 -0.00006 -0.00009 -0.00003 -0.00005 0.00006 0.00007 0.00005 -0.00003 -0.00004 -0.00005 -0.00010 -0.00003 -0.00004 -0.00038 -0.00020 0.00058 -0.00005 0.00000 0.00005 0.00021 -0.00006 -0.00016 0.00003 0.00001 -0.00003 0.00003 -0.00018 0.00018 -0.00010 0.00004 0.00006 0.00018 0.00008 -0.00026 -0.00003 -0.00007 0.00010 -0.00001 -0.00011 0.00013 -0.00010 -0.00003 0.00020 -0.00008 -0.00004 0.00013 -0.00002 -0.00013 0.00015 0.00010 -0.00003 -0.00007 -0.00008 0.00003 0.00006 -0.00013 0.00013 0.00001 0.00000 -0.00003 0.00003 -0.00006 0.00007 0.00000 0.00001 0.00007 -0.00008 -0.00002 0.00000 0.00002 0.00004 -0.00007 0.00003 0.00387 0.00361 0.00387 0.00361 -0.00248 -0.00251 -0.00253 -0.00256 0.00279 0.00247 0.00297 0.00265 0.00099 0.00016 0.00104 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0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00205 0.00129 0.00063 -0.00013 -0.00090 -0.00358 0.00029 -0.00239 0.00105 0.00238 0.00157 0.00289 0.00293 0.00054 0.00281 0.00042 0.00039 0.00079 0.00019 0.00059 -0.00063 -0.00060 0.00014 0.00017 0.00043 -0.00004 -0.00035 -0.00082 0.00010 0.00004 0.00007 0.00001 -0.00007 -0.00047 -0.00004 -0.00045 -0.00120 -0.00263 0.00120 -0.00023 0.00041 0.00292 -0.00212 0.00038 -0.00013 0.00046 -0.00007 0.00052 0.00007 -0.00006 0.00001 -0.00012 -0.00136 -0.00075 -0.00001 0.00059 0.00213 0.00069 -0.00028 -0.00172 0.00031 -0.00050 0.00078 -0.00004 -0.00001 -0.00024 0.00039 0.00016 -0.00007 0.00076 -0.00067 0.00016 0.00059 0.00019 -0.00002 -0.00042 -0.00046 -0.00006 0.00098 0.00138 -0.00013 -0.00002 0.00000 0.00011 0.00010 -0.00001 0.00033 0.00022 2.42890 2.43872 2.48580 2.43694 2.44050 2.44241 2.69982 2.58396 1.97113 2.77379 2.80035 2.78638 2.72652 2.65152 2.73753 2.70632 2.75791 2.73946 2.70806 2.70946 2.65540 2.63796 2.68999 2.06992 2.64148 2.06911 2.63977 2.07071 2.64855 2.06612 2.66675 2.06681 2.06802 2.63793 2.07138 2.70204 2.06931 2.06922 2.25744 2.05898 1.95789 2.13192 2.08270 2.06856 2.17723 2.05456 2.05085 2.17521 2.05634 2.05163 2.05960 2.10602 2.11237 2.06036 2.14574 2.07702 2.10290 2.18290 1.99682 2.08787 2.07685 2.11844 2.12593 2.02147 2.13560 2.11982 2.01202 2.14593 2.09791 2.09995 2.08470 2.10464 2.09332 2.08491 2.10665 2.07598 2.10055 2.08522 2.09191 2.10599 2.08182 2.09924 2.10136 2.08637 2.08360 2.11265 2.10088 2.07941 2.10274 2.10920 2.07177 2.10221 2.10339 2.09239 2.08734 2.09490 2.09972 2.08851 -2.53465 0.71510 0.76207 -2.27137 -2.75654 0.34672 0.23716 -2.94277 3.02002 -0.10138 -0.12621 3.03557 -2.59717 0.65292 0.57831 -2.45478 0.00360 3.10943 -3.14137 -0.03554 -3.02630 0.12800 0.00672 -3.12216 3.04528 -0.05821 0.01513 -3.08835 -0.01980 3.12834 3.10960 -0.02545 -3.12614 0.04271 0.02828 -3.08606 -0.12178 2.99830 3.05427 -0.10884 0.29079 -2.96776 -2.88708 0.13756 0.01133 -3.13392 -3.13697 0.00097 0.00594 -3.13982 -3.12898 0.00844 3.13691 0.00715 0.01563 -3.11413 2.95952 -0.14011 -0.07177 3.11179 -0.02415 3.13650 3.07967 -0.04287 -0.01129 -3.14077 3.10317 -0.02631 0.01078 3.13306 -3.12711 -0.00482 -3.11782 0.06014 0.01184 -3.09338 -3.13847 -0.03319 -0.03889 3.06638 0.01130 -3.14104 -3.12605 0.00479 -0.00882 -3.13973 3.12070 -0.01021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000069 0.009620 0.002198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.092504e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 25 26 8 9 8 9 10 10 11 13 27 15 16 22 12 17 14 18 15 16 19 24 20 21 23 28 25 29 23 30 22 31 22 32 33 26 34 26 35 36 1.2852 1.2904 1.3156 1.2896 1.2914 1.2925 1.429 1.3673 1.0427 1.4673 1.4815 1.4742 1.4429 1.4031 1.4487 1.4322 1.4596 1.4498 1.4331 1.4339 1.4051 1.3958 1.4236 1.0954 1.3979 1.095 1.397 1.0958 1.4016 1.0933 1.4113 1.0937 1.0944 1.396 1.0962 1.43 1.0951 1.095 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 A57 A58 A59 A60 11 11 13 1 1 3 2 2 4 5 5 6 7 7 12 11 11 14 7 7 15 12 12 19 8 8 13 9 9 13 11 11 23 12 12 25 14 14 23 15 15 22 16 16 22 10 10 20 17 17 19 14 14 26 18 18 26 24 24 25 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 27 27 3 15 15 4 16 16 6 22 22 12 17 17 14 18 18 15 16 16 19 24 24 13 20 20 13 21 21 23 28 28 25 29 29 23 30 30 22 31 31 22 32 32 20 21 21 19 33 33 26 34 34 26 35 35 25 36 36 129.3785 118.016 112.0886 122.1384 119.3291 118.5318 124.7285 117.7438 117.4961 124.6058 117.8314 117.5624 118.0139 120.6599 121.0248 118.0588 122.931 119.0062 120.4803 125.0578 114.4337 119.6243 118.9958 121.3788 121.8171 115.8395 122.3342 121.4414 115.3079 122.9267 120.2011 120.3188 119.4436 120.5861 119.9345 119.4606 120.6956 118.9494 120.3546 119.4976 119.8408 120.6585 119.3068 120.2649 120.3813 119.5541 119.3867 121.0261 120.3765 119.1405 120.4731 120.8469 118.6996 120.4531 120.5141 119.8862 119.596 120.0298 120.3065 119.6607 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 27 27 11 11 27 27 1 1 3 3 2 2 4 4 5 5 6 6 7 7 17 17 7 7 12 12 11 11 18 18 11 11 14 14 7 7 16 16 7 7 15 15 12 12 24 24 12 12 19 19 8 8 13 13 9 9 13 13 11 11 28 28 12 12 29 29 14 14 30 30 15 15 31 31 16 16 32 32 14 14 34 34 18 18 35 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 22 22 22 22 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 24 24 24 24 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 23 23 23 23 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 12 17 12 17 15 16 15 16 13 20 13 20 13 21 13 21 20 21 20 21 14 18 14 18 23 28 23 28 19 24 19 24 25 29 25 29 8 20 8 20 9 21 9 21 23 30 23 30 26 34 26 34 22 31 22 31 22 32 22 32 19 33 19 33 26 35 26 35 17 33 17 33 10 21 10 21 10 20 10 20 25 36 25 36 24 36 24 -145.3419 40.8987 43.627 -130.1324 -157.8866 20.0706 13.5716 -168.4712 172.9744 -5.9451 -7.3212 173.7593 -148.9747 37.3785 32.9741 -140.6728 0.1844 178.1122 -179.998 -2.0702 -173.3585 7.3683 0.377 -178.8962 174.4571 -3.3326 0.8869 -176.9027 -1.1401 179.2386 178.1624 -1.4589 -179.1109 2.4742 1.6225 -176.7924 -6.9087 171.9403 174.9279 -6.2231 16.6379 -170.2069 -165.2957 7.8595 0.6568 -179.5863 -179.7311 0.0257 0.3363 -179.895 -179.2781 0.4905 179.8095 0.4526 0.8962 -178.4607 169.4458 -8.0671 -4.096 178.391 -1.4015 179.7369 176.4075 -2.4541 -0.6461 -179.9391 177.7762 -1.5167 0.6215 179.4679 -179.132 -0.2856 -178.6718 3.4353 0.6798 -177.2132 -179.7947 -1.8983 -2.2847 175.6118 0.655 -179.9675 -179.1096 0.2679 -0.5111 -179.8926 178.7839 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 344.19439999999975 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2.903294 3.942818 4.033059 2.887164 1.095376 4.694270 3.431946 4.790894 3.851296 4.688811 2.181667 5.376382 5.915786 6.204240 3.550503 0.000000 5.447013 5.853070 3.320763 3.790123 8.381685 8.486343 2.574453 4.274118 4.638175 7.765234 2.775821 2.194421 3.619527 3.477773 4.377072 4.583019 4.170822 1.094999 4.679264 5.696838 5.858271 6.323155 4.949319 3.932760 2.158386 3.444255 2.253305 4.885698 0.000000 9.354970 5.930279 7.507822 5.280400 11.050895 10.293192 5.356133 8.144475 5.710654 10.070359 3.931853 3.478634 6.353094 2.185155 7.669453 6.487223 3.443490 4.664411 1.095820 8.751310 7.718259 8.754298 2.167875 2.723071 4.911332 4.113767 5.871234 4.338631 5.628123 0.000000 2.345379 6.104900 3.923327 6.032081 2.450593 3.989022 4.616554 2.615260 5.370129 2.707938 5.927367 7.072253 3.494321 8.375873 2.167557 3.910201 6.334157 7.197417 8.646867 1.093253 3.440353 2.173108 7.748376 9.552788 8.523505 9.620717 4.621147 5.748090 6.410762 9.715929 0.000000 6.062158 2.482730 6.166171 3.776927 3.990017 2.443483 4.654923 5.378757 2.615151 2.709683 5.176935 6.401499 3.485947 7.293478 3.914855 2.164075 4.995321 7.030304 7.129900 3.436770 1.093664 2.179202 6.079074 8.576774 8.329190 9.033632 5.479359 4.336305 6.663798 8.028866 4.340721 0.000000 8.308832 4.441132 6.934116 4.670317 9.250936 8.377311 4.634430 7.195118 4.504865 8.250000 3.433744 3.957257 5.214265 3.454624 6.457398 5.084924 2.177560 5.388857 2.167948 7.276874 6.067836 7.083256 1.094394 4.664737 6.197496 5.897268 5.383112 2.495332 6.026356 2.505785 8.242741 6.290919 0.000000 9.779916 7.324949 7.632228 5.936007 12.159604 11.623775 5.908139 8.556262 6.783796 11.258414 4.659873 3.472140 7.124919 2.183378 8.362164 7.527697 4.909629 3.934563 2.719136 9.618248 8.891064 9.839861 4.110692 1.096186 3.446659 2.168336 6.122280 5.984429 5.028772 2.481362 10.523971 9.330680 4.816792 0.000000 7.659821 7.771864 5.467507 5.591227 10.833945 10.882282 4.943907 6.587500 6.675538 10.210723 4.684896 3.450214 6.074203 3.941883 6.846540 6.920576 5.914007 2.163029 5.374748 8.165609 8.229701 8.778652 6.198531 3.434360 1.095086 2.188825 4.600949 6.846274 2.482187 5.988018 8.838590 8.943042 7.275581 4.345448 0.000000 9.578008 8.384322 7.317865 6.466892 12.505328 12.256318 6.218735 8.422786 7.548178 11.734511 5.389815 3.947694 7.473053 3.455371 8.507217 8.116672 6.202155 3.440766 4.662949 9.841249 9.501561 10.279389 5.896114 2.165831 2.189494 1.095046 6.118455 7.280623 4.338325 4.817309 10.634329 10.075647 6.822676 2.504189 2.512769 0.000000 0.3854225 0.1258693 0.1040451 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= 270 270 270 270 270 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 12983 LenP2D= 41282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.45D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 270 270 270 270 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1283.49919196284 -1283.10796645850 0.391225504336 -1281.85316945961 1.254796998893 -1282.19345520463 -0.340285745026 -1283.95822896716 -1.764773762530 -1284.07008023683 -0.111851269663 -1284.12764462326 -0.057564386435 -1284.19084000641 -0.063195383145 -1284.20124380591 -0.010403799499 -1284.20389472743 -0.002650921529 -1284.20432351341 -0.000428785977 -1284.20436780737 -0.000044293960 -1284.20438579380 -0.000017986430 -1284.20438765897 -0.000001865164 -1284.20445502402 -0.000067365050 -1284.20445969338 -0.000004669369 -1284.20444510437 0.000014589019 -1284.20446081671 -0.000015712345 -1284.20446171177 -0.000000895056 -1284.20446171852 -0.000000006755 -1284.20446171912 -0.000000000597 -1284.20446171927 -0.000000000148 -1284.20446171932 -0.000000000057 -1284.20446171930 0.000000000021 -1284.20446172 24 1.280404043253e+03 -7.543853616835e+03 2.707634627667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32842462e+00 1.54224623e-01 5.09571090e-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 35 36 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.072996738 0.054203877 -0.039752888 0.021508308 -0.065051779 0.072687799 -0.093231747 0.028320954 -0.000562443 -0.076310213 -0.005709839 -0.067180290 0.064376098 0.071176851 -0.027927837 0.024005663 -0.090653442 0.036306832 -0.031668021 0.002794748 -0.000330486 0.015660757 -0.062872333 0.033038871 0.046417682 0.059590965 -0.001473164 -0.071645564 0.016252695 -0.007400758 0.007145956 0.007440110 -0.014738590 0.010458287 0.006863218 -0.003831287 0.001763043 0.009246099 -0.003148366 -0.012391015 -0.006204229 0.007484442 0.007793987 -0.020383309 0.008948516 0.006768304 0.014384481 -0.002401515 0.002220514 -0.004242749 0.010683840 0.017026726 0.003824099 0.006913187 -0.014558709 -0.003299114 -0.005904758 0.012631239 0.009380955 -0.006535890 0.009471177 -0.011279538 0.003247687 -0.017322645 0.001980627 -0.000266642 0.012329165 -0.000476959 0.011836933 0.002733774 -0.004079209 0.016142664 -0.014259318 -0.001639868 -0.009713148 -0.005948172 0.003008413 -0.016514403 0.015045773 -0.013440846 0.000304343 0.002779853 0.002384957 -0.000451741 0.002973303 0.001199404 -0.001906098 -0.002362850 -0.001108424 0.001699126 -0.006809672 -0.005714860 0.002974636 -0.003279192 0.006389608 -0.002874556 -0.000552322 -0.000680030 0.002339086 -0.003014498 -0.001702309 0.002106193 0.000574430 0.001032465 -0.003065742 -0.003326839 -0.000935691 -0.000733553 0.093231747 0.027606575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1284.24869514844 -1284.25092176661 -0.002226618168 -1284.25054242876 0.000379337848 -1284.25092635495 -0.000383926191 -1284.25094249241 -0.000016137461 -1284.25094563154 -0.000003139128 -1284.25098413949 -0.000038507951 -1284.25098844101 -0.000004301519 -1284.25096815143 0.000020289584 -1284.25098999030 -0.000021838869 -1284.25099124665 -0.000001256350 -1284.25099126777 -0.000000021128 -1284.25099127367 -0.000000005893 -1284.25099127370 -0.000000000038 -1284.25099127381 -0.000000000102 -1284.25099127375 0.000000000060 -1284.25099127 16 1.278644572115e+03 -7.465288718622e+03 2.669555924742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832687 -18.831480 -18.827728 -18.825894 -18.817854 -18.817789 -14.243643 -14.237436 -14.230450 -14.089501 -10.044362 -10.021820 -10.018420 -10.008474 -9.988690 -9.985653 -9.984815 -9.949677 -9.945642 -9.943025 -9.936977 -9.935454 -9.932821 -9.932386 -9.931535 -9.931076 -1.139426 -1.136725 -1.127815 -0.985112 -0.981715 -0.972905 -0.938926 -0.867200 -0.823699 -0.806378 -0.791429 -0.773724 -0.735793 -0.703368 -0.702148 -0.690741 -0.685735 -0.668222 -0.607075 -0.596284 -0.583428 -0.577315 -0.557478 -0.535657 -0.526813 -0.522030 -0.507629 -0.503285 -0.500307 -0.494904 -0.489937 -0.488149 -0.484456 -0.473831 -0.467649 -0.461691 -0.455796 -0.439871 -0.433773 -0.427563 -0.412505 -0.408220 -0.401098 -0.400433 -0.383492 -0.377607 -0.362638 -0.351771 -0.327473 -0.324821 -0.319559 -0.310996 -0.300342 -0.297849 -0.293004 -0.284528 -0.283734 -0.281036 -0.275747 -0.271920 -0.263244 -0.256540 -0.254001 -0.251029 -0.217354 -0.173032 -0.159185 -0.156797 -0.098957 -0.086538 -0.071674 -0.069570 -0.031972 0.000874 0.018535 0.034727 0.045600 0.050889 0.061826 0.078310 0.087298 0.099947 0.103972 0.109873 0.111688 0.114645 0.117087 0.120788 0.123323 0.126785 0.130375 0.137935 0.150657 0.154619 0.169757 0.176055 0.181426 0.183146 0.197230 0.198666 0.209321 0.220397 0.221709 0.226161 0.232799 0.234394 0.243579 0.246660 0.252753 0.260979 0.267553 0.273027 0.278017 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 1.13277 0.85879 0.99388 0.93365 1.12163 1.08384 1.07828 0.30433 0.30363 0.36310 1.13278 0.85879 0.99299 0.93622 1.21221 1.09888 0.96890 0.39112 0.31608 0.27566 1.13273 0.85888 0.98328 0.94521 0.87915 1.31003 1.10732 0.17725 0.44908 0.40668 1.13279 0.85876 0.99428 0.93829 0.95502 1.28997 1.03329 0.23860 0.42058 0.30740 1.13277 0.85880 0.99301 0.92925 1.19260 1.04169 1.04864 0.35263 0.28833 0.35665 1.13277 0.85880 0.99294 0.92916 1.32984 0.93504 1.01779 0.42619 0.23142 0.34139 1.15911 0.83104 0.82034 0.77388 0.96527 1.07115 1.08386 0.09153 0.28869 0.35639 1.15964 0.83050 0.89011 0.65259 0.94201 0.98984 0.98083 0.06640 0.17409 0.29051 1.15964 0.83051 0.89051 0.65272 0.97174 0.98462 0.95738 0.18519 0.19757 0.16319 1.15964 0.83048 0.89318 0.64179 0.99734 0.95056 0.96686 0.17374 0.09995 0.27193 1.17435 0.81391 0.76029 0.35428 0.85404 0.82867 0.89551 -0.07107 0.16430 -0.04742 1.17432 0.81374 0.75103 0.49747 0.90010 0.80126 0.91449 -0.12161 0.17939 -0.11175 1.17435 0.81395 0.76397 0.33345 0.86060 0.90429 0.80990 -0.05427 0.02804 0.16248 1.17435 0.81380 0.75621 0.45332 0.91442 0.78499 0.90842 -0.22557 0.14704 -0.14692 1.17427 0.81390 0.75181 0.41738 0.92846 0.79269 0.87836 -0.18885 -0.02830 0.18723 1.17429 0.81391 0.75919 0.35275 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0.51494 0.24806 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 35 36 O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.173906 -0.183625 -0.249603 -0.168973 -0.194382 -0.195342 -0.441241 0.023497 0.006926 0.014528 0.273164 0.201571 0.203267 0.419935 0.273050 0.368312 -0.359803 -0.372858 -0.451354 -0.561501 -0.551200 0.492626 -0.225267 -0.417010 -0.243356 -0.235797 0.360279 0.259798 0.244511 0.247787 0.343192 0.334066 0.239862 0.244694 0.237159 0.236998 0.00000 -2.54593390e+00 9.45632286e-02 4.33551392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4711 0.2404 1.1020 6.5687 -158.3918 -172.8574 -138.8702 1.3387 -1.7956 5.4350 -1.6853 -16.1510 17.8363 1.3387 -1.7956 5.4350 -367.0375 -31.9435 21.1624 -5.4009 -19.8210 -9.0452 -30.8652 -14.3895 21.0221 33.3941 -10210.4467 -2345.9093 -1241.9608 -41.8350 138.9271 -331.2300 600.8399 123.8120 418.8569 -2061.9217 -1641.2291 -634.7621 135.3038 44.7367 -66.7163 0 -1284.2509913 7.397E-9 1.191E-4 -1.2529766,-12.0078424,13.260819,0.9952957,-1.3349502,4.0408045 C01 [X(C16H10N4O6)] -2.5459339 0.0945632 0.4335514 @ 0.000103597 0.000110060 -0.000000094 0.000104223 -0.000078237 0.000137083 0.000242001 -0.000066365 0.000084925 0.000000681 0.000006352 0.000001193 -0.000016135 0.000063941 -0.000019628 -0.000067001 0.000002252 -0.000004307 -0.000017080 -0.000165719 0.000194886 -0.000382469 0.000233409 -0.000181947 -0.000235242 -0.000066559 -0.000094725 0.000193044 -0.000087478 0.000030252 0.000195567 0.000109195 -0.000114829 -0.000004192 0.000015554 -0.000099618 0.000049881 -0.000161259 -0.000014977 0.000009723 -0.000015350 -0.000000353 -0.000056513 -0.000509638 0.000212553 0.000031875 0.000387922 -0.000147985 -0.000103399 -0.000082517 0.000102013 0.000005591 -0.000028564 0.000051079 0.000060330 0.000036334 -0.000015070 0.000128967 0.000050335 0.000004254 0.000192272 -0.000140425 0.000015706 -0.000305787 0.000032537 0.000005571 0.000013586 0.000055135 -0.000051197 0.000012750 0.000031066 -0.000028618 -0.000054581 -0.000026071 0.000050214 0.000062513 0.000017354 -0.000013988 -0.000253700 0.000274384 -0.000102141 -0.000009096 -0.000026326 -0.000009695 -0.000051959 0.000002939 0.000021013 0.000026257 -0.000005973 -0.000029265 0.000052632 0.000034887 -0.000002841 0.000000920 -0.000021944 0.000045262 -0.000001735 -0.000015207 -0.000039336 0.000024012 0.000015588 -0.000041619 0.000010656 0.000009131 0.000036558 0.000037809 0.000009257 0.000019670 344.19439999999975 AuxInfo=1/0/N:26,25,23,24,19,18,17,20,21,14,22,12,11,15,16,13,7,10,8,9,5,6,1,3,2,4/E:(8,9)(14,15)(19,20)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s11;s7;s12;s8s13;s9s13;s11;s12;s14;s15;s16;s10s20s21;s17s19;s14;s18;s24s25;s7;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000296389 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H10N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.19439999999975 0 1 AuxInfo=1/0/N:26,25,23,24,19,18,17,20,21,14,22,12,11,15,16,13,7,10,8,9,5,6,1,3,2,4/E:(8,9)(14,15)(19,20)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s11;s7;s12;s8s13;s9s13;s11;s12;s14;s15;s16;s10s20s21;s17s19;s14;s18;s24s25;s7;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1861.inp" -scrdir="/scratch/" chk=000296389-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 000296389 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 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 2 2 2 2 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 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 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| 0.000522 0.000122 0.007061 0.002600 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.138327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.8372223710 280 664 280 91 91 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 36 36 36 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 0 0 344.19439999999975 AuxInfo=1/0/N:26,25,23,24,19,18,17,20,21,14,22,12,11,15,16,13,7,10,8,9,5,6,1,3,2,4/E:(8,9)(14,15)(19,20)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s11;s7;s12;s8s13;s9s13;s11;s12;s14;s15;s16;s10s20s21;s17s19;s14;s18;s24s25;s7;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.186831 0.000000 2.276330 6.477655 0.000000 6.486417 2.285655 5.238209 0.000000 4.764185 6.357058 6.296116 6.994526 0.000000 6.253173 4.892723 7.175573 6.106367 2.287834 0.000000 4.203648 4.169397 2.603209 2.928891 6.408795 6.414023 0.000000 1.285227 6.159052 1.315632 5.293034 5.012437 6.057992 2.931143 0.000000 6.184208 1.290420 5.308919 1.289575 6.055173 5.003316 3.031002 5.084832 0.000000 5.003655 5.114014 6.103655 5.927724 1.291426 1.292480 5.708723 4.916894 4.914047 0.000000 5.566532 3.980006 3.833138 2.751157 7.530059 7.219628 1.428973 4.310560 3.046525 6.696863 0.000000 6.423495 4.971371 4.379643 3.309240 8.797120 8.513206 2.461840 5.163556 4.035571 7.985326 1.442871 0.000000 3.710546 3.648579 2.870506 2.913934 5.086116 5.075284 1.367263 2.557635 2.556830 4.349882 2.527941 3.714787 0.000000 7.771870 5.495949 5.735114 4.106306 9.988584 9.518577 3.774188 6.526131 4.823647 9.105063 2.479326 1.448699 4.966929 0.000000 2.377400 4.812963 2.393283 4.256012 4.174080 4.792104 2.454480 1.467257 3.821120 3.772535 3.802951 4.905622 1.459616 6.224481 0.000000 4.822365 2.374848 4.299593 2.371060 4.792194 4.161670 2.499687 3.821017 1.481491 3.768162 3.133212 4.360654 1.449773 5.409324 2.446005 0.000000 6.278396 3.560797 4.846114 3.162540 7.634844 7.071285 2.460793 5.104503 3.049504 6.711761 1.403098 2.477386 3.117209 2.848505 4.393929 3.293240 0.000000 6.285154 5.853021 4.102453 3.835576 9.095758 9.024285 2.897575 5.074338 4.754716 8.390481 2.525865 1.432229 4.114214 2.482385 5.078192 4.945130 3.801568 0.000000 8.286103 5.162613 6.454053 4.370534 10.038122 9.370891 4.260825 7.065499 4.794413 9.084033 2.836037 2.490991 5.270828 1.433106 6.583887 5.474596 2.447394 3.791012 0.000000 2.715856 5.034095 3.629758 4.974989 2.769564 3.637430 3.742381 2.434000 4.280643 2.485192 4.993821 6.184988 2.509729 7.456546 1.405116 2.817246 5.364091 6.411596 7.686087 0.000000 4.999570 2.789756 5.091142 3.504556 3.646153 2.766379 3.764681 4.286519 2.431285 2.491338 4.492382 5.753631 2.500029 6.778978 2.821838 1.395830 4.486877 6.304376 6.743029 2.448503 0.000000 4.116462 4.195822 4.811255 4.672752 2.370404 2.367943 4.236728 3.732680 3.734539 1.474222 5.255682 6.527682 2.876028 7.680282 2.424515 2.422481 5.380239 6.927452 7.736562 1.401602 1.411251 0.000000 7.641085 4.246291 6.087739 3.963780 8.966715 8.238285 3.761144 6.467293 4.014192 7.995750 2.450514 2.862973 4.521822 2.459556 5.815245 4.574481 1.423627 4.294489 1.397003 6.776033 5.725716 6.716126 0.000000 8.768731 6.725487 6.602161 5.145097 11.255060 10.823733 4.942623 7.541834 6.038193 10.393506 3.788632 2.483649 6.185667 1.433852 7.385534 6.681518 4.282269 2.838428 2.499927 8.667328 8.066369 8.954022 3.775066 0.000000 7.475195 6.992553 5.243377 4.914278 10.451311 10.367775 4.292897 6.318794 5.959638 9.751997 3.794931 2.458185 5.505567 2.846908 6.433908 6.288943 4.935267 1.397850 4.279830 7.769636 7.648552 8.296420 5.127673 2.447834 0.000000 8.644136 7.382108 6.401392 5.489196 11.464001 11.205337 5.150868 7.458069 6.523488 10.682607 4.294787 2.852737 6.410497 2.461197 7.477405 7.054950 5.132878 2.455368 3.775191 8.805701 8.444903 9.224833 4.920732 1.396015 1.430009 0.000000 3.685265 5.194169 1.723512 3.817877 6.693542 7.018568 1.042686 2.437316 4.023923 6.168363 2.128119 2.741155 2.007184 4.112750 2.530149 3.362699 3.267338 2.776708 4.798363 3.931270 4.506912 4.719499 4.469729 5.106876 4.097644 5.104874 0.000000 5.970816 3.258586 4.914647 3.468222 6.852382 6.255294 2.700419 4.902390 2.927414 5.928128 2.172611 3.470780 2.903294 3.942818 4.033060 2.887164 1.095376 4.694270 3.431946 4.790894 3.851296 4.688812 2.181666 5.376382 5.915785 6.204241 3.550504 0.000000 5.447013 5.853069 3.320763 3.790122 8.381685 8.486343 2.574452 4.274117 4.638174 7.765233 2.775820 2.194421 3.619526 3.477773 4.377071 4.583019 4.170822 1.094999 4.679264 5.696838 5.858270 6.323154 4.949318 3.932760 2.158386 3.444255 2.253305 4.885697 0.000000 9.354970 5.930279 7.507821 5.280400 11.050895 10.293192 5.356132 8.144475 5.710654 10.070358 3.931853 3.478633 6.353093 2.185155 7.669452 6.487223 3.443489 4.664410 1.095820 8.751310 7.718259 8.754298 2.167876 2.723070 4.911331 4.113767 5.871234 4.338631 5.628122 0.000000 2.345379 6.104900 3.923327 6.032081 2.450594 3.989022 4.616554 2.615261 5.370129 2.707938 5.927367 7.072254 3.494322 8.375874 2.167557 3.910201 6.334158 7.197417 8.646867 1.093254 3.440354 2.173108 7.748376 9.552789 8.523504 9.620717 4.621147 5.748090 6.410762 9.715929 0.000000 6.062158 2.482730 6.166171 3.776926 3.990017 2.443483 4.654923 5.378757 2.615151 2.709682 5.176935 6.401499 3.485947 7.293478 3.914855 2.164075 4.995321 7.030304 7.129900 3.436769 1.093664 2.179202 6.079074 8.576774 8.329189 9.033632 5.479358 4.336305 6.663797 8.028866 4.340721 0.000000 8.308832 4.441132 6.934116 4.670318 9.250936 8.377312 4.634430 7.195118 4.504866 8.250000 3.433744 3.957257 5.214265 3.454625 6.457398 5.084924 2.177559 5.388857 2.167948 7.276874 6.067835 7.083256 1.094393 4.664737 6.197495 5.897268 5.383112 2.495331 6.026356 2.505786 8.242741 6.290919 0.000000 9.779917 7.324949 7.632229 5.936007 12.159605 11.623776 5.908139 8.556262 6.783796 11.258415 4.659874 3.472140 7.124919 2.183378 8.362164 7.527698 4.909630 3.934563 2.719137 9.618248 8.891064 9.839862 4.110693 1.096186 3.446659 2.168336 6.122281 5.984429 5.028772 2.481362 10.523972 9.330680 4.816792 0.000000 7.659821 7.771864 5.467507 5.591228 10.833946 10.882283 4.943907 6.587500 6.675539 10.210723 4.684897 3.450214 6.074204 3.941883 6.846541 6.920577 5.914008 2.163030 5.374748 8.165609 8.229702 8.778653 6.198532 3.434361 1.095087 2.188826 4.600950 6.846274 2.482188 5.988018 8.838590 8.943042 7.275581 4.345448 0.000000 9.578007 8.384321 7.317865 6.466893 12.505328 12.256318 6.218735 8.422786 7.548177 11.734511 5.389815 3.947694 7.473052 3.455370 8.507217 8.116672 6.202155 3.440766 4.662949 9.841249 9.501561 10.279389 5.896114 2.165830 2.189495 1.095045 6.118455 7.280623 4.338325 4.817308 10.634329 10.075647 6.822676 2.504189 2.512769 0.000000 C16H10N4O6 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 0 0 344.19439999999975 AuxInfo=1/0/N:26,25,23,24,19,18,17,20,21,14,22,12,11,15,16,13,7,10,8,9,5,6,1,3,2,4/E:(8,9)(14,15)(19,20)(21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s11;s7;s12;s8s13;s9s13;s11;s12;s14;s15;s16;s10s20s21;s17s19;s14;s18;s24s25;s7;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3854225 0.1258693 0.1040451 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= 15576 NPrTT= 82386 LenC2= 12983 LenP2D= 41282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.45D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 270 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1283.46966899034 -1282.43434308633 1.035325904009 -1281.74176975867 0.692573327667 -1282.74214579065 -1.000376031980 -1284.03482448243 -1.292678691782 -1284.04768508794 -0.012860605512 -1284.16018620862 -0.112501120678 -1284.23685957339 -0.076673364773 -1284.24769689325 -0.010837319854 -1284.24870491960 -0.001008026356 -1284.25081111497 -0.002106195364 -1284.25099098964 -0.000179874675 -1284.25100027478 -0.000009285135 -1284.25100392377 -0.000003648990 -1284.25099773525 0.000006188520 -1284.25100426770 -0.000006532452 -1284.25098111955 0.000023148151 -1284.25100470726 -0.000023587716 -1284.25100646574 -0.000001758474 -1284.25100648357 -0.000000017836 -1284.25100648704 -0.000000003466 -1284.25100648717 -0.000000000126 -1284.25100648712 0.000000000045 -1284.25100648724 -0.000000000120 -1284.25100649 24 1.278644571325e+03 -7.465288928968e+03 2.669556128784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257638 IEndB= 257638 NGot= 402653184 MDV= 402490867 LenX= 402490867 LenY= 402412026 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 2.73D+03 3.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.67D+03 9.95D+00. 108 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.84D+00 1.68D-01. 108 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 7.39D-03 6.83D-03. 98 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.21D-06 1.03D-04. 38 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.04D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.49D-14 3.61D-08. 1 vectors produced by pass 7 Test12= 1.72D-14 1.00D-09 XBig12= 2.28D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 572 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.440 6.026 262.151 11.386 -23.796 137.449 1096.787 37.161 757.205 53.449 -78.094 287.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6231.500S 2018-04-17T16:41:35.000+02:00 -18.83267 -18.83147 -18.82773 -18.82589 -18.81786 -18.81779 -14.24364 -14.23744 -14.23045 -14.08950 -10.04436 -10.02182 -10.01841 -10.00847 -9.98869 -9.98565 -9.98481 -9.94968 -9.94564 -9.94303 -9.93698 -9.93546 -9.93282 -9.93239 -9.93153 -9.93107 -1.13942 -1.13673 -1.12781 -0.98511 -0.98172 -0.97290 -0.93893 -0.86720 -0.82370 -0.80638 -0.79143 -0.77373 -0.73579 -0.70337 -0.70215 -0.69074 -0.68573 -0.66822 -0.60707 -0.59628 -0.58343 -0.57731 -0.55748 -0.53566 -0.52681 -0.52203 -0.50763 -0.50328 -0.50031 -0.49491 -0.48994 -0.48815 -0.48446 -0.47383 -0.46765 -0.46169 -0.45580 -0.43987 -0.43377 -0.42756 -0.41250 -0.40822 -0.40110 -0.40043 -0.38349 -0.37761 -0.36264 -0.35177 -0.32747 -0.32482 -0.31956 -0.31100 -0.30034 -0.29784 -0.29300 -0.28453 -0.28373 -0.28104 -0.27574 -0.27191 -0.26325 -0.25654 -0.25400 -0.25103 -0.21735 -0.17303 -0.15918 -0.15679 -0.09896 -0.08654 -0.07167 -0.06957 -0.03197 0.00088 0.01853 0.03473 0.04560 0.05089 0.06183 0.07831 0.08730 0.09995 0.10397 0.10988 0.11169 0.11465 0.11709 0.12079 0.12333 0.12679 0.13038 0.13793 0.15066 0.15462 0.16975 0.17606 0.18144 0.18315 0.19721 0.19866 0.20934 0.22043 0.22180 0.22616 0.23282 0.23440 0.24359 0.24669 0.25277 0.26097 0.26754 0.27303 0.27799 0.28535 0.29455 0.29926 0.30275 0.30551 0.30938 0.32291 0.32622 0.33258 0.33738 0.34026 0.34394 0.34668 0.34980 0.35238 0.35772 0.36091 0.36677 0.36821 0.37537 0.37810 0.38060 0.39288 0.40465 0.40981 0.41247 0.42084 0.42209 0.44259 0.44465 0.45452 0.46525 0.47553 0.48092 0.49791 0.50056 0.50965 0.51325 0.52246 0.53145 0.53499 0.54095 0.54719 0.55218 0.55800 0.56371 0.57458 0.58089 0.58798 0.59886 0.60197 0.60704 0.62490 0.62863 0.63954 0.65271 0.65465 0.66075 0.67650 0.68196 0.68743 0.69426 0.70290 0.71596 0.72538 0.73099 0.75624 0.76230 0.77571 0.78498 0.80163 0.80972 0.82782 0.83937 0.85019 0.88162 0.90024 0.91003 0.92291 0.93152 0.93812 0.94534 0.94972 0.96339 0.97836 0.98552 1.00140 1.00603 1.02906 1.04527 1.05444 1.07120 1.10518 1.12592 1.13987 1.16295 1.18804 1.21159 1.23205 1.24791 1.26187 1.28943 1.32880 1.34701 1.37735 1.38961 1.42801 1.45448 1.51020 1.54465 1.56557 1.60839 1.70679 1.72109 1.76844 22.19412 22.27259 22.44913 22.52032 22.53501 22.54389 22.54945 22.58678 22.60821 22.63034 22.64284 22.66781 22.69952 22.71079 22.73523 22.76730 31.29034 31.32792 31.33621 31.50800 41.42483 41.43246 41.45004 41.51511 41.52327 41.55444 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 35 36 O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.173909 -0.183597 -0.249611 -0.168963 -0.194388 -0.195335 -0.441115 0.023502 0.006843 0.014524 0.273209 0.201766 0.203313 0.420020 0.273026 0.368398 -0.359897 -0.372959 -0.451490 -0.561535 -0.551164 0.492475 -0.225221 -0.417049 -0.243341 -0.235843 0.360257 0.259791 0.244515 0.247816 0.343155 0.334070 0.239854 0.244708 0.237152 0.237022 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 19 20 21 22 23 24 25 26 O O O O O O N N N N C C C C C C C C C C C C C C C C -0.173909 -0.183597 -0.249611 -0.168963 -0.194388 -0.195335 -0.080858 0.023502 0.006843 0.014524 0.273209 0.201766 0.203313 0.420020 0.273026 0.368398 -0.100106 -0.128444 -0.203674 -0.218380 -0.217094 0.492475 0.014633 -0.172341 -0.006190 0.001179 0.00000 -2.54703351e+00 4.96715403e-02 4.34890178e-01 4.72440431e+02 6.02634679e+00 2.62151354e+02 1.13858650e+01 -2.37955003e+01 1.37449390e+02 -6.3254 -0.0006 -0.0002 0.0007 3.2270 5.6260 20.1553 29.4425 43.2948 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0870 29.4257 43.2644 55.1470 59.8469 76.5039 94.3985 115.5787 134.3235 147.2201 166.8833 183.9116 188.4067 197.1963 237.6242 286.3346 316.4280 320.9479 347.4250 357.3590 376.1156 407.2598 435.3938 449.0724 468.8739 493.5604 496.2969 515.8430 522.2524 539.4469 556.1015 594.6027 628.5918 643.8291 649.0346 673.2393 676.4739 696.8123 699.5572 732.7133 737.2092 744.5268 761.5097 779.3100 782.0042 799.9695 812.4449 837.5118 873.0980 875.4817 895.4278 905.0138 918.6179 965.3631 966.2695 976.8530 985.8525 999.5014 1022.7258 1048.9880 1073.4421 1089.4253 1129.5864 1151.3994 1159.3866 1162.4142 1179.7481 1186.9217 1195.1064 1223.0712 1238.5115 1251.5099 1277.5820 1305.8717 1341.6585 1349.8138 1370.1509 1374.5027 1384.6891 1409.4074 1421.3702 1441.6692 1443.2695 1455.5129 1486.4312 1516.0832 1528.8078 1576.4412 1585.7550 1595.6265 1615.4280 1633.9248 3129.7731 3135.1148 3137.8231 3142.3352 3152.0268 3168.1053 3169.3478 3171.2631 3182.9256 3186.5991 7.3405 9.4260 6.8306 10.2289 15.5340 8.2696 10.3942 9.4456 5.6655 11.8547 7.1649 4.5574 10.9241 5.6787 4.9853 7.4775 8.1219 13.2493 7.5457 8.6381 9.9670 4.0428 4.1540 5.5388 3.2583 7.2520 6.5101 5.9329 7.6823 5.7087 3.5367 5.8110 4.2868 6.5501 7.8013 9.6066 9.3351 8.0952 6.2194 6.5466 12.3842 1.3737 4.7446 2.7228 4.7585 2.6843 1.9276 1.3957 3.3602 2.7235 2.7644 7.3137 1.5077 1.4789 1.3784 1.3940 1.3778 1.3603 3.2349 2.5561 1.7005 2.1006 7.8884 1.4898 3.0547 2.7014 1.0964 1.2843 7.8488 8.6285 1.7956 2.1268 1.9048 2.5510 3.5900 4.9062 4.2482 8.7596 4.4764 3.2551 7.0098 4.0336 3.2584 2.4948 4.5372 3.7370 3.1509 5.5123 4.4000 4.2412 8.6084 6.2964 1.0865 1.0870 1.0883 1.0921 1.0952 1.0992 1.1002 1.0783 1.0924 1.0922 0.0017 0.0048 0.0075 0.0183 0.0328 0.0285 0.0546 0.0743 0.0602 0.1514 0.1176 0.0908 0.2285 0.1301 0.1659 0.3612 0.4791 0.8041 0.5366 0.6500 0.8307 0.3951 0.4640 0.6581 0.4220 1.0409 0.9448 0.9302 1.2345 0.9788 0.6444 1.2105 0.9980 1.5997 1.9362 2.5654 2.5169 2.3159 1.7933 2.0708 3.9655 0.4486 1.6211 0.9743 1.7145 1.0121 0.7496 0.5768 1.5092 1.2299 1.3059 3.5294 0.7496 0.8120 0.7583 0.7837 0.7890 0.8007 1.9936 1.6572 1.1545 1.4689 5.9303 1.1636 2.4192 2.1506 0.8990 1.0660 6.6049 7.6048 1.6228 1.9626 1.8318 2.5631 3.8074 5.2668 4.6989 9.7505 5.0569 3.8097 8.3439 4.9394 3.9989 3.1140 5.9065 5.0608 4.3390 8.0712 6.5189 6.3620 13.2357 9.9039 6.2703 6.2948 6.3131 6.3537 6.4110 6.5002 6.5113 6.3894 6.5204 6.5342 0.1444 0.0199 0.4410 1.0042 0.0305 0.4324 2.4585 7.3719 0.4047 1.9250 2.0688 1.6348 3.0579 0.8187 2.2839 2.6332 1.0225 0.5288 2.1852 0.3226 1.7659 2.7520 7.8429 5.0250 0.0364 4.1985 13.7775 5.8701 2.0478 11.9585 10.3880 8.8302 2.2796 2.2633 3.0927 24.2148 11.1904 7.0407 9.8298 3.2603 1.6190 3.6223 10.7393 38.1752 7.8141 47.6441 29.6000 71.1335 12.7286 0.7280 15.7874 5.8969 4.7739 17.4909 1.9648 15.6853 1.1226 0.9089 8.8364 5.6885 55.5281 4.2077 110.9102 6.4900 213.0847 112.5631 4.2095 21.5681 390.9978 409.7621 5.5027 13.3158 0.1749 102.9530 68.9537 178.8441 37.2405 43.5678 48.7845 2.9116 15.4655 8.0802 11.3365 1.7533 55.3780 33.1998 22.5419 56.5673 98.4539 8.6935 346.8681 4.9082 1.8480 0.1820 1.0158 9.1657 27.9899 31.3532 21.4841 99.6014 24.7901 29.1317 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.07 0.02 -0.15 0.11 -0.06 -0.07 -0.06 -0.05 -0.15 0.06 -0.08 -0.04 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