Gaussian 09 GINC-KIMIK2073 CBGUSER 000286869 EM64L-G09RevD.01 16-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 364.2237999999997 0 1 AuxInfo=1/0/N:26,25,27,28,18,21,15,12,20,24,10,9,13,19,17,16,22,23,11,14,7,8,4,6,2,1,3,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:46OOOO1OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s7s9;s9;;s4s11s13;s10;s1s12;s2s15s16;s10;s8s13;s13;s7s18;s3s20;s5s22;s19s23;s1;s2;s3;s5;s12;s15;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31424.inp" -scrdir="/scratch/" chk=000286869.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 000286869 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 16 16 16 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 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 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 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 9 10 10 11 12 12 13 13 13 15 15 16 18 18 19 20 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 16 25 17 26 22 27 14 23 28 8 11 21 19 10 11 12 15 18 14 16 29 14 19 20 17 30 17 21 31 24 22 32 33 23 24 34 35 36 37 38 39 40 41 42 43 44 45 46 1.378 1.4541 1.3684 1.4516 1.3752 1.4527 1.2049 1.3738 1.4505 1.1896 1.3378 1.3797 1.4487 1.4238 1.4303 1.4289 1.4284 1.4234 1.5182 1.3702 1.094 1.5057 1.4057 1.3995 1.3783 1.0898 1.4554 1.3827 1.0884 1.4108 1.3973 1.0946 1.0948 1.4267 1.3971 1.095 1.0973 1.0961 1.0944 1.0962 1.0955 1.0954 1.0948 1.0975 1.0942 1.095 1.095 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 16 17 22 23 11 6 10 10 11 9 9 15 7 7 9 9 9 16 14 14 19 4 4 11 10 10 17 1 1 12 2 2 15 10 10 21 8 8 13 13 13 22 7 7 18 3 3 20 5 5 22 19 19 23 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 5 5 5 44 44 45 1 2 3 5 7 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 21 19 11 12 12 15 18 18 9 14 14 16 29 29 19 20 20 11 13 13 17 30 30 12 17 17 15 16 16 21 31 31 13 24 24 22 32 32 18 33 33 20 23 23 22 24 24 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.9992 118.8076 117.5736 118.1457 118.1582 120.0718 117.3675 119.5986 123.0335 119.3177 118.5396 122.1426 123.6659 115.5064 120.8217 120.4676 118.0679 121.4627 123.0812 116.7107 120.1861 122.0539 122.9852 114.925 120.5976 119.7187 119.6835 125.169 114.61 120.221 113.6686 126.5733 119.7577 119.3597 119.5381 121.1021 127.3855 112.8523 119.7612 120.3397 118.9533 120.6964 122.8774 114.8795 122.2425 124.6864 115.4315 119.8822 127.7379 112.8117 119.4502 120.3784 120.4652 119.1564 110.7612 101.6635 109.796 111.287 111.5129 111.4157 101.6298 110.0857 110.0307 111.7638 111.7912 111.1539 110.4233 101.4765 110.2069 111.1763 111.9386 111.156 110.1499 110.1042 101.5913 111.2636 111.6595 111.6781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 25 25 16 16 16 26 26 17 17 17 27 27 22 22 22 28 28 23 23 23 21 21 11 11 6 6 11 11 12 12 10 10 12 12 10 10 11 11 9 9 18 18 9 9 15 15 7 7 9 9 9 9 29 29 19 19 20 20 14 14 20 20 14 14 19 19 10 10 30 30 1 1 12 12 10 10 31 31 8 8 13 13 13 13 32 32 3 3 20 20 5 5 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 16 16 25 25 25 17 17 26 26 26 22 22 27 27 27 23 23 28 28 28 11 11 21 21 19 19 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 12 17 35 36 37 15 16 38 39 40 20 23 41 42 43 22 24 44 45 46 9 14 18 33 13 24 15 18 15 18 7 14 7 14 16 29 16 29 17 30 17 30 21 31 21 31 4 13 4 13 1 17 1 17 4 11 4 11 8 24 8 24 22 32 22 32 2 16 2 16 2 15 2 15 7 33 7 33 23 34 23 34 3 23 3 23 5 24 5 24 19 34 19 34 -2.9475 177.0878 -55.5156 -173.8548 68.0753 -179.7392 0.0316 179.5992 61.0231 -61.817 -1.2375 178.7628 -60.2828 -178.2478 63.9027 0.4839 -179.6712 61.1381 -61.9329 179.6018 -0.3838 -179.4984 -1.0539 179.2329 5.9912 -174.3829 178.3446 -1.7366 -1.4367 178.4821 1.7707 -179.1599 -178.4561 0.6133 2.4427 -177.0765 -177.3256 3.1552 -0.0871 -179.9138 179.9972 0.1705 0.4542 -179.4293 -179.6294 0.4871 114.3154 -63.5642 -64.8265 117.2939 178.1455 -1.8917 -2.3519 177.6109 73.8126 -108.3299 -104.4847 73.3728 1.8737 -177.7292 -179.886 0.5111 178.0949 -3.0793 -0.2546 178.5712 -179.5628 0.6492 0.264 -179.524 0.5539 -179.6879 -179.4128 0.3455 1.0057 -179.3019 -179.1126 0.5797 179.999 0.0614 -0.3433 179.719 179.8312 -0.169 1.0261 -178.9741 0.1698 -179.666 -179.83 0.3342 -179.9362 0.0022 -0.077 179.8614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 16883 LenP2D= 51947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.45D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00149 0.00369 0.00462 0.00615 0.00699 0.01015 0.01202 0.01484 0.01590 0.01607 0.01716 0.01770 0.01821 0.01845 0.01883 0.01896 0.01954 0.01973 0.02000 0.02001 0.02035 0.02042 0.02062 0.02072 0.02086 0.02094 0.02134 0.02181 0.02219 0.02428 0.02649 0.03408 0.04744 0.07534 0.09825 0.09966 0.09993 0.10012 0.10113 0.10591 0.10629 0.10770 0.14849 0.15192 0.15690 0.15911 0.15960 0.15977 0.15985 0.15998 0.16007 0.16019 0.16031 0.16047 0.16083 0.16112 0.16212 0.16417 0.16778 0.17060 0.18814 0.22347 0.22763 0.23158 0.23308 0.23848 0.23907 0.24289 0.24477 0.24558 0.24787 0.24826 0.24996 0.25045 0.25191 0.26016 0.27365 0.28166 0.29197 0.30423 0.31841 0.32455 0.33473 0.33899 0.33961 0.34016 0.34041 0.34068 0.34117 0.34124 0.34222 0.34248 0.34263 0.34275 0.34301 0.34313 0.34444 0.34586 0.34820 0.35009 0.35358 0.35654 0.37058 0.37656 0.37712 0.38340 0.38609 0.39107 0.39278 0.39431 0.40808 0.41196 0.42084 0.44677 0.45103 0.46327 0.46420 0.46966 0.47471 0.47934 0.48594 0.48887 0.49399 0.50791 0.52512 0.54525 0.57040 0.65252 0.74776 0.85499 1.02357 RFO step: Lambda=-1.92689777D-08. 1 2 0.00086578 0.00000084 0.00000081 0.00000014 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D89 D90 D91 D92 D93 D94 2.64472 2.77928 2.64160 2.79540 2.62638 2.78289 2.40681 2.64485 2.79696 2.44609 2.56875 2.59559 2.69067 2.73972 2.73173 2.69949 2.69904 2.70133 2.83723 2.64248 2.06212 2.87053 2.70358 2.64974 2.63647 2.06850 2.74371 2.64427 2.06980 2.68461 2.68503 2.06633 2.06906 2.72107 2.64590 2.06666 2.08928 2.07802 2.08982 2.07958 2.09129 2.07917 2.08845 2.07694 2.08913 2.09150 2.08186 2.07891 2.04596 2.08800 2.06789 2.06586 2.07393 1.99536 2.04648 2.07535 2.16107 2.07919 2.06589 2.13808 2.14680 1.97978 2.15660 2.11048 2.05237 2.12031 2.13242 2.08766 2.06097 2.17074 2.07144 2.02923 2.12271 2.10251 2.05795 2.15855 2.02365 2.10069 2.03276 2.16998 2.07716 2.08650 2.09620 2.10047 2.13507 2.03357 2.11421 2.11467 2.07045 2.09767 2.14675 2.01969 2.11674 2.15614 2.02491 2.10197 2.16312 2.05095 2.06630 2.10761 2.08657 2.08897 1.93373 1.83254 1.93898 1.92248 1.91307 1.92190 1.82204 1.92615 1.93926 1.91762 1.93759 1.91932 1.93228 1.82940 1.93768 1.91980 1.92283 1.91996 1.92556 1.93936 1.82512 1.92353 1.91731 1.93090 -0.04430 3.07107 -1.02656 -3.10167 1.10438 -2.41534 0.81437 3.02237 0.96278 -1.17105 -0.03346 3.08830 -1.03727 -3.10664 1.10422 0.95219 -2.27161 0.98738 -1.15146 3.04804 -0.00086 -3.13722 -0.00239 3.14116 -0.07095 3.04306 -3.14126 -0.00638 0.02531 -3.12299 0.00523 3.14107 3.12050 -0.02685 -0.00078 3.13275 -3.11565 0.01789 -0.01728 3.13124 3.13131 -0.00336 0.00355 -3.14037 3.13819 -0.00572 2.81492 -0.15966 -0.32140 2.98720 3.08240 -0.03186 -0.05082 3.11810 1.93121 -1.36743 -1.13873 1.84582 0.02048 -3.09227 3.09146 -0.02129 3.11000 -0.06148 0.03715 -3.13433 -3.07328 -0.01489 0.06155 3.11994 -0.02512 -3.07651 3.09118 0.03979 0.00097 3.14051 -3.13829 0.00124 -3.10746 0.02564 0.00690 3.14000 3.08199 -0.03894 -0.02926 3.13300 -0.04046 -3.09917 3.08196 0.02326 -3.07169 0.07841 -0.00762 -3.14071 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 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0.00002 0.00002 0.00001 0.00046 0.00044 0.00026 0.00025 0.00026 -0.00003 -0.00004 0.00005 0.00003 -0.00003 -0.00005 0.00007 0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00008 -0.00001 -0.00012 -0.00005 0.00004 -0.00006 0.00007 -0.00002 -0.00003 -0.00002 -0.00006 -0.00006 0.00032 0.00027 0.00031 0.00026 -0.00003 0.00004 -0.00010 -0.00003 0.00010 0.00014 0.00011 0.00015 -0.00006 -0.00004 -0.00007 -0.00005 0.00004 0.00003 0.00005 0.00004 -0.00016 -0.00008 -0.00007 0.00002 0.00019 0.00010 0.00012 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00002 0.00006 0.00000 0.00006 0.00001 -0.00013 -0.00011 -0.00008 -0.00005 0.00008 0.00006 0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 -0.00005 -0.00003 0.00002 0.00003 0.00005 0.00006 0.00002 0.00006 -0.00007 -0.00002 0.00001 -0.00001 0.00009 0.00008 -0.00028 -0.00035 -0.00030 -0.00037 -0.00007 0.00003 -0.00009 0.00001 0.00020 0.00027 0.00010 0.00016 -0.00018 -0.00016 -0.00007 -0.00005 0.00012 0.00005 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00006 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00005 0.00006 0.00002 0.00013 -0.00009 -0.00001 -0.00019 -0.00011 0.00015 0.00013 0.00008 0.00006 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00008 0.00003 -0.00002 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00006 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00002 0.00007 -0.00001 -0.00004 -0.00024 -0.00041 0.00003 0.00003 0.00003 0.00031 0.00023 0.00230 0.00231 0.00226 0.00038 0.00033 -0.00040 -0.00038 -0.00040 0.00067 0.00057 0.00109 0.00103 0.00105 -0.00003 -0.00005 0.00007 0.00006 -0.00007 -0.00011 0.00000 0.00006 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00006 0.00002 -0.00007 0.00001 0.00006 0.00001 0.00000 -0.00005 -0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00009 0.00001 -0.00011 -0.00010 0.00007 -0.00019 -0.00001 0.00030 0.00041 0.00020 0.00031 -0.00024 -0.00020 -0.00014 -0.00010 0.00016 0.00009 0.00007 0.00000 -0.00013 -0.00005 -0.00008 0.00000 0.00022 0.00014 0.00006 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00008 0.00000 0.00004 0.00001 0.00006 0.00008 0.00014 -0.00022 -0.00011 -0.00027 -0.00016 0.00023 0.00019 0.00013 0.00009 2.64474 2.77928 2.64158 2.79537 2.62637 2.78290 2.40682 2.64484 2.79697 2.44607 2.56874 2.59559 2.69070 2.73971 2.73174 2.69950 2.69904 2.70134 2.83725 2.64248 2.06211 2.87054 2.70357 2.64972 2.63647 2.06850 2.74374 2.64426 2.06980 2.68460 2.68504 2.06633 2.06906 2.72107 2.64591 2.06666 2.08928 2.07802 2.08983 2.07957 2.09127 2.07919 2.08846 2.07694 2.08912 2.09151 2.08186 2.07891 2.04596 2.08807 2.06792 2.06584 2.07393 1.99541 2.04648 2.07534 2.16107 2.07920 2.06590 2.13807 2.14679 1.97979 2.15659 2.11048 2.05237 2.12030 2.13239 2.08768 2.06098 2.17075 2.07146 2.02921 2.12272 2.10250 2.05794 2.15851 2.02369 2.10069 2.03271 2.17005 2.07715 2.08650 2.09620 2.10048 2.13507 2.03358 2.11419 2.11467 2.07046 2.09767 2.14675 2.01969 2.11674 2.15613 2.02491 2.10197 2.16311 2.05095 2.06629 2.10763 2.08658 2.08894 1.93375 1.83255 1.93898 1.92246 1.91306 1.92190 1.82202 1.92609 1.93928 1.91763 1.93756 1.91938 1.93225 1.82940 1.93771 1.91979 1.92284 1.91997 1.92549 1.93938 1.82514 1.92360 1.91730 1.93087 -0.04454 3.07066 -1.02653 -3.10164 1.10440 -2.41503 0.81460 3.02466 0.96509 -1.16879 -0.03308 3.08863 -1.03767 -3.10702 1.10382 0.95287 -2.27104 0.98847 -1.15043 3.04909 -0.00089 -3.13727 -0.00232 3.14122 -0.07102 3.04295 -3.14126 -0.00632 0.02531 -3.12294 0.00520 3.14106 3.12048 -0.02685 -0.00085 3.13278 -3.11572 0.01791 -0.01722 3.13125 3.13131 -0.00341 0.00352 -3.14040 3.13823 -0.00570 2.81496 -0.15975 -0.32139 2.98709 3.08231 -0.03179 -0.05100 3.11809 1.93151 -1.36702 -1.13852 1.84614 0.02024 -3.09247 3.09132 -0.02139 3.11016 -0.06139 0.03722 -3.13433 -3.07341 -0.01494 0.06147 3.11995 -0.02490 -3.07637 3.09125 0.03978 0.00093 3.14047 -3.13833 0.00122 -3.10742 0.02571 0.00690 3.14004 3.08200 -0.03887 -0.02917 3.13314 -0.04068 -3.09928 3.08169 0.02309 -3.07146 0.07860 -0.00749 -3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.004481 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.192034e-08 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 9 10 10 11 12 12 13 13 13 15 15 16 18 18 19 20 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 16 25 17 26 22 27 14 23 28 8 11 21 19 10 11 12 15 18 14 16 29 14 19 20 17 30 17 21 31 24 22 32 33 23 24 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3995 1.4707 1.3979 1.4793 1.3898 1.4726 1.2736 1.3996 1.4801 1.2944 1.3593 1.3735 1.4238 1.4498 1.4456 1.4285 1.4283 1.4295 1.5014 1.3983 1.0912 1.519 1.4307 1.4022 1.3952 1.0946 1.4519 1.3993 1.0953 1.4206 1.4209 1.0935 1.0949 1.4399 1.4001 1.0936 1.1056 1.0996 1.1059 1.1005 1.1067 1.1002 1.1052 1.0991 1.1055 1.1068 1.1017 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 16 17 22 23 11 6 10 10 11 9 9 15 7 7 9 9 9 16 14 14 19 4 4 11 10 10 17 1 1 12 2 2 15 10 10 21 8 8 13 13 13 22 7 7 18 3 3 20 5 5 22 19 19 23 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 5 5 5 44 44 45 1 2 3 5 7 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 21 19 11 12 12 15 18 18 9 14 14 16 29 29 19 20 20 11 13 13 17 30 30 12 17 17 15 16 16 21 31 31 13 24 24 22 32 32 18 33 33 20 23 23 22 24 24 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.2247 119.6334 118.4816 118.3651 118.8272 114.3258 117.2547 118.9085 123.82 119.129 118.3669 122.5029 123.0024 113.433 123.5638 120.9214 117.5923 121.4846 122.1784 119.6138 118.085 124.3741 118.685 116.2661 121.6223 120.465 117.9116 123.6756 115.9467 120.3606 116.4686 124.3308 119.0125 119.5479 120.1036 120.3483 122.3304 116.5152 121.1352 121.1617 118.6282 120.1879 122.9998 115.7199 121.2802 123.5377 116.0186 120.434 123.9374 117.5105 118.3901 120.7572 119.5517 119.6893 110.7947 104.9968 111.0955 110.1499 109.6107 110.1166 104.3953 110.3601 111.1112 109.8713 111.0157 109.9689 110.7116 104.8169 111.0208 109.9962 110.1702 110.0058 110.3262 111.117 104.5717 110.2102 109.8537 110.6326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 25 25 16 16 16 26 26 17 17 17 27 27 22 22 22 28 28 23 23 23 21 21 11 11 6 6 11 11 12 12 10 10 12 12 10 10 11 11 9 9 18 18 9 9 15 15 7 7 9 9 9 9 29 29 19 19 20 20 14 14 20 20 14 14 19 19 10 10 30 30 1 1 12 12 10 10 31 31 8 8 13 13 13 13 32 32 3 3 20 20 5 5 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 16 16 25 25 25 17 17 26 26 26 22 22 27 27 27 23 23 28 28 28 11 11 21 21 19 19 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 12 17 35 36 37 15 16 38 39 40 20 23 41 42 43 22 24 44 45 46 9 14 18 33 13 24 15 18 15 18 7 14 7 14 16 29 16 29 17 30 17 30 21 31 21 31 4 13 4 13 1 17 1 17 4 11 4 11 8 24 8 24 22 32 22 32 2 16 2 16 2 15 2 15 7 33 7 33 23 34 23 34 3 23 3 23 5 24 5 24 19 34 19 -2.5383 175.9594 -58.8175 -177.7125 63.2763 -138.3887 46.6601 173.169 55.1631 -67.0964 -1.9173 176.9464 -59.431 -177.9974 63.2672 54.5566 -130.1538 56.5729 -65.974 174.64 -0.0492 -179.7495 -0.1368 179.9751 -4.0649 174.3546 -179.9812 -0.3654 1.4501 -178.9342 0.2998 179.9698 178.7917 -1.5384 -0.0449 179.4935 -178.5133 1.0251 -0.9902 179.4068 179.4106 -0.1923 0.2032 -179.9298 179.8052 -0.3277 161.2833 -9.1478 -18.4151 171.1538 176.6088 -1.8257 -2.9115 178.654 110.6502 -78.3477 -65.2442 105.7579 1.1735 -177.1742 177.1278 -1.2199 178.1899 -3.5225 2.1284 -179.5839 -176.0862 -0.853 3.5265 178.7597 -1.4395 -176.2711 177.1117 2.2801 0.0557 179.9377 -179.811 0.071 -178.0445 1.469 0.3952 179.9088 176.5848 -2.2308 -1.6764 179.508 -2.3181 -177.5691 176.5834 1.3324 -175.9947 4.4924 -0.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 364.2237999999997 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2.816335 6.122513 4.781758 5.067146 2.748191 4.087483 6.440437 6.660317 7.105955 6.873199 8.386778 8.794435 8.007857 1.105597 4.972057 9.510297 10.867618 2.345321 6.059455 7.270751 7.038990 7.946758 8.563716 0.000000 2.051648 4.735990 10.840178 5.424158 11.753606 6.725621 7.640761 7.935365 5.346824 6.118774 6.318676 3.923764 7.668966 6.262295 5.723834 3.325243 4.467173 7.529117 8.350216 8.512928 8.147404 9.842996 10.389295 9.698389 1.099643 4.378100 10.675179 12.410149 3.631583 6.601161 8.249130 8.273482 9.241255 10.309833 1.808083 0.000000 2.134677 4.866751 9.190161 3.877984 10.338770 5.819257 6.346633 6.940825 4.223243 5.229679 5.004286 2.848347 6.223497 4.812329 5.167718 2.784543 4.153612 6.568571 7.098896 6.917711 6.997245 8.274329 8.960865 8.424115 1.105886 4.705312 8.934550 10.954654 2.312441 6.170512 7.409835 6.575373 8.079690 9.158433 1.807222 1.807953 0.000000 3.857370 2.051500 13.195621 8.316996 14.196115 8.989405 8.434712 10.222400 6.167409 5.673936 7.608072 5.491181 9.988819 8.516351 4.326931 4.129850 3.340306 6.804680 10.702570 10.849012 8.073606 12.232792 12.827736 12.106687 5.191285 1.100464 12.895582 15.185352 6.249224 4.288372 6.827296 10.528395 8.977148 12.713113 5.895078 5.204665 5.731055 0.000000 3.234876 2.133551 11.842516 7.141654 13.106524 8.334772 7.439509 9.516650 5.200829 4.877466 6.572928 4.522533 8.884983 7.407067 3.740939 3.322972 2.764589 6.052525 9.778243 9.584399 7.201600 10.986774 11.728468 11.161094 4.505571 1.106663 11.413428 14.017460 5.232449 3.954608 6.230948 9.138675 8.137518 11.881714 5.352673 4.723113 4.720902 1.806553 0.000000 2.251147 2.138034 12.135623 6.989743 13.159915 7.933419 7.774129 9.196483 5.342364 5.280464 6.735233 4.337551 8.898654 7.388304 4.187527 2.972804 2.854330 6.616938 9.645648 9.757647 7.707211 11.159456 11.769902 11.063099 3.444879 1.100248 11.852570 14.050322 4.878170 4.597118 6.927601 9.434889 8.721548 11.695882 4.236701 3.403492 4.010930 1.813836 1.807456 0.000000 9.638888 10.633646 2.131018 5.332288 4.776182 6.852488 5.187197 6.473722 6.705269 7.480093 5.513079 7.431955 4.161111 4.927105 8.746310 8.694662 9.297736 7.193352 5.115430 2.851058 6.108928 2.767401 4.096916 5.084507 9.444490 11.223519 1.105161 5.043685 7.140467 9.452388 8.004181 2.353683 6.167807 6.091762 9.314196 10.441104 8.687609 12.243084 10.747161 11.315239 0.000000 11.110813 12.313631 2.050473 6.565971 4.697495 8.048740 6.823770 7.503212 8.342065 9.207122 7.106475 8.968196 5.344505 6.303666 10.481340 10.261471 10.969256 8.942450 6.083313 3.948021 7.809310 3.324914 4.448552 5.710670 10.754300 12.856901 1.099067 4.433789 8.543002 11.221188 9.766552 3.642351 7.818978 6.606781 10.574926 11.702870 9.948783 13.898845 12.381414 12.874612 1.805560 0.000000 9.554582 11.005144 2.135139 4.996368 4.848866 6.904175 5.998434 6.556192 7.110839 8.147848 5.964706 7.535755 4.232681 4.971493 9.355017 8.820626 9.669332 8.136032 5.198865 2.882224 7.137350 2.798926 4.149560 5.161663 9.089880 11.466434 1.105519 4.729080 6.995460 10.197101 9.067147 2.343549 7.393443 6.172377 8.922306 10.003244 8.255351 12.536550 11.025178 11.386318 1.812765 1.805958 0.000000 11.729994 13.289439 3.404593 6.932095 2.133932 6.854628 7.563737 5.823689 9.112193 10.174088 7.746962 9.619343 5.194066 6.603600 11.515612 11.005629 11.909303 9.989313 4.775488 4.590177 8.759275 3.399904 2.753884 3.642543 11.101603 14.065945 4.683064 1.106775 8.999862 12.360577 10.916930 5.326561 8.807215 3.824419 10.462388 11.996142 10.601517 15.104358 13.964245 13.871308 5.522091 4.916655 4.875745 0.000000 12.018972 13.378338 2.296759 7.153542 2.139919 7.457120 7.370448 6.483520 9.138435 10.092653 7.728594 9.788138 5.305905 6.729805 11.472637 11.184283 11.981204 9.768087 5.210142 4.332757 8.475543 2.962784 2.829068 4.146929 11.519466 14.136376 3.475597 1.101674 9.266363 12.255355 10.637274 4.863674 8.403504 4.585678 11.015637 12.469622 10.921485 15.176702 13.908953 14.049100 4.310966 3.446185 3.966576 1.811377 0.000000 12.977198 14.267997 3.869898 8.207412 2.054318 7.843650 8.142031 6.692323 10.024828 10.917178 8.598695 10.728222 6.168215 7.669070 12.314901 12.121099 12.878411 10.504770 5.650512 5.506949 9.175175 4.128114 3.335646 4.320187 12.488033 15.139846 5.194208 1.100111 10.238352 13.060043 11.325943 6.253863 9.005404 4.313583 11.861781 13.436817 12.009081 16.150886 15.014738 15.049098 5.913255 5.193500 5.715999 1.806162 1.810540 0.000000 0.4173310 0.0779345 0.0758818 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 16394 LenP2D= 50305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.44D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1331.57409590759 -1331.59905017559 -0.024954268007 -1329.82780672223 1.771243453369 -1331.79511696717 -1.967310244941 -1331.53346801346 0.261648953710 -1331.88231518661 -0.348847173157 -1331.91923993725 -0.036924750641 -1331.92506436318 -0.005824425928 -1331.92698773706 -0.001923373874 -1331.92721195240 -0.000224215342 -1331.92724570860 -0.000033756197 -1331.92724823847 -0.000002529878 -1331.92727361839 -0.000025379920 -1331.92727371630 -0.000000097904 -1331.92727380841 -0.000000092115 -1331.92728349116 -0.000009682747 -1331.92728497700 -0.000001485841 -1331.92728503206 -0.000000055060 -1331.92728503394 -0.000000001882 -1331.92728503417 -0.000000000229 -1331.92728503413 0.000000000045 -1331.92728503422 -0.000000000098 -1331.92728503 22 1.327491696326e+03 -8.250370602617e+03 3.022347926678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. 8.03342776e-01 -8.89994743e-01 8.51131939e-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 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 0.002598437 0.004717780 -0.003515725 -0.004294111 -0.000454472 0.002038435 -0.000891722 -0.006442758 -0.001573758 -0.008444960 0.016809897 -0.081866293 0.000507069 0.002548581 0.000906705 -0.115823760 -0.020423633 -0.054508519 0.008329304 -0.009978144 0.006140737 0.119176685 0.029515932 0.056838848 0.004882433 0.007397998 -0.008390173 -0.013798607 -0.003777725 0.007697894 -0.003191585 0.005838956 -0.003770252 0.017069309 -0.005203072 -0.007515607 -0.009102055 -0.013713685 -0.007498993 0.002208626 -0.013450979 0.071191654 0.015962380 -0.013864938 0.000719034 -0.018108008 -0.007086930 0.009893877 0.007033273 -0.003814559 -0.000524019 -0.004983519 -0.000330335 0.002111008 0.004235915 0.009462418 0.002679255 -0.004538538 -0.006368020 -0.003884026 0.010524630 -0.006423084 -0.001977659 0.006373585 0.011547833 0.005102589 -0.009505985 0.013548628 -0.002067798 -0.003294362 0.001315029 -0.002323886 -0.006501230 0.006843934 0.002407828 -0.017872892 0.001913573 0.005879725 0.010066945 -0.001467531 0.005744183 0.014192388 0.009270152 0.009478372 -0.003840036 -0.001171628 0.003320602 -0.003056438 0.000107342 0.001178607 -0.001881544 -0.003284280 0.002624434 -0.001094561 0.001862985 0.000825875 -0.001330443 -0.000509730 0.000505624 -0.001465796 -0.000993589 -0.000918156 0.004984526 0.001675016 -0.000407291 0.003880746 0.005630651 -0.004870403 0.004165445 -0.000026711 -0.006913952 -0.005063376 0.005713250 -0.000977977 -0.003257534 0.004226102 -0.001897411 -0.002799502 0.005030484 -0.000521206 -0.005271809 -0.004828598 0.000849316 -0.001173017 -0.008036996 -0.002190012 -0.001271745 -0.004104990 -0.006465875 0.005199375 -0.002742832 0.000580493 0.004018164 -0.003243414 0.003073462 0.006447895 -0.003233907 0.002790436 0.119176685 0.019488790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1331.97232849269 -1331.97254010333 -0.000211610637 -1331.97253935182 0.000000751506 -1331.97254053814 -0.000001186321 -1331.97254024657 0.000000291571 -1331.97270965364 -0.000169407072 -1331.97270913162 0.000000522021 -1331.97268728027 0.000021851355 -1331.97271624287 -0.000028962609 -1331.97271763081 -0.000001387939 -1331.97271764298 -0.000000012164 -1331.97271764368 -0.000000000705 -1331.97271764384 -0.000000000161 -1331.97271764386 -0.000000000020 -1331.97271764385 0.000000000016 -1331.97271764 15 1.325866219492e+03 -8.124258215870e+03 2.960621568040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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 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0.092742 0.107223 0.116131 0.117840 0.123329 0.127616 0.131770 0.135394 0.140645 0.143555 0.149357 0.152894 0.155152 0.158383 0.164656 0.165842 0.166665 0.170841 0.175436 0.177675 0.181849 0.186610 0.191496 0.195634 0.203007 0.206804 0.214134 0.216959 0.217624 0.223494 0.228440 0.235452 0.236334 0.245953 0.252694 0.256232 0.258109 0.260679 0.269344 0.272353 0.275015 0.282503 0.287321 0.290883 0.298455 0.302564 0.303933 0.306906 0.310729 0.311502 0.321621 0.323474 0.326563 0.334357 0.334995 0.340349 0.345576 0.358255 0.363129 0.369893 0.372440 0.377898 0.382517 0.391369 0.393285 0.400987 0.405818 0.406425 0.409900 0.417078 0.417882 0.424175 0.426416 0.431107 0.440999 0.442711 0.449207 0.457304 0.462031 0.470569 0.482080 0.488230 0.496766 0.498197 0.512154 0.524559 0.529555 0.542255 0.550843 0.561750 0.577690 0.581749 0.584288 0.598616 0.605534 0.612178 0.618369 0.634101 0.638943 0.660309 0.675775 0.687222 0.701964 0.716109 0.724297 0.737945 0.739695 0.743756 0.752814 0.757500 0.760087 0.770486 0.784884 0.787749 0.805906 0.822181 0.838318 0.844469 0.845194 0.858214 0.864362 0.884895 0.886338 0.891884 0.901870 0.916698 0.928656 0.939907 0.945300 0.964931 0.973901 0.979505 0.987272 0.997581 1.006699 1.028810 1.034048 1.039575 1.043695 1.052289 1.060845 1.061347 1.065442 1.077679 1.079796 1.088112 1.117297 1.123089 1.132965 1.138555 1.153341 1.161948 1.180254 1.192938 1.202523 1.206959 1.236346 1.236981 1.250107 1.270512 1.304418 1.348552 1.372125 1.388260 1.448234 1.461620 1.526054 1.665251 1.730982 1.736032 1.756674 1.783994 1.792186 22.252858 22.382451 22.480238 22.491537 22.511929 22.512007 22.519395 22.528001 22.551035 22.581310 22.599454 22.616453 22.651811 22.678227 22.692040 22.702053 22.735919 22.744897 22.782479 22.800617 31.456737 31.563857 41.475844 41.527434 41.545810 41.550364 41.551942 41.569187 29.116090 29.116338 29.117081 29.117197 29.117047 29.116935 22.046614 22.045326 15.955658 15.954761 15.955876 15.955294 15.958068 15.955799 15.958150 15.951514 15.958578 15.952840 15.952190 15.958515 15.952827 15.955005 15.952945 15.953453 15.952400 15.953458 15.952839 15.951736 2.556401 2.524450 2.495987 2.569792 2.597840 2.599032 1.845648 1.672144 1.627001 1.963231 1.692810 1.723537 1.746226 1.771979 1.699588 1.656577 1.662244 1.660402 1.926354 1.785990 1.563834 1.641222 1.546841 1.720467 1.764912 1.624946 1.612371 1.451251 1.767582 1.428976 1.944180 1.221048 1.665576 1.601147 1.202416 1.233557 1.363033 1.520997 1.402035 1.329264 1.266874 1.452506 1.355209 1.504860 1.463017 1.511814 1.197800 1.486497 1.510256 1.605847 1.344167 1.796269 1.405317 1.830348 1.646186 1.932752 1.853527 1.937294 1.990608 1.799554 1.860722 1.568256 1.812176 1.609255 1.952745 1.798501 1.997193 2.082549 1.826814 1.658647 2.205807 2.402321 2.241549 1.903772 1.643569 1.699321 1.718894 1.974161 1.702448 1.996770 2.022059 2.019000 1.972373 1.983432 1.171117 1.820589 1.271811 1.795224 1.634979 1.281631 1.311596 1.351359 1.438730 1.840943 1.476832 1.837427 1.360529 1.550279 1.727584 1.903363 1.413850 1.393440 1.160572 1.558164 1.477745 1.250131 1.421901 1.359816 2.415374 1.505444 1.926225 1.681718 1.551215 1.886903 1.413331 1.561497 1.575163 1.557472 1.274726 1.379545 1.277623 1.979669 1.319726 1.584427 1.741076 1.740921 1.617617 1.680781 1.754386 1.752778 1.632182 2.026616 1.522140 1.972919 1.804812 1.739043 1.729664 1.943346 1.697644 1.720566 1.668136 1.784032 1.982969 1.866401 2.491449 2.319604 1.792781 1.903692 2.034486 1.981486 2.102073 1.857383 1.890793 2.107409 1.727123 1.724620 1.765222 2.354875 2.563623 1.640452 2.123797 2.116233 2.033974 1.973259 1.819199 1.947932 2.189444 1.768250 1.940057 2.007830 2.198010 2.330722 2.237245 1.890855 2.613061 2.059684 1.709919 2.772555 2.768088 2.628994 2.326565 2.386341 2.826186 2.192692 2.215261 2.916279 2.130457 2.260600 2.418977 2.649879 2.609323 2.387897 2.400196 2.525670 2.523291 2.584577 2.551451 2.496131 2.441309 2.550074 2.491442 2.621111 2.610629 2.657016 2.560280 2.701734 2.636098 2.736978 2.912954 2.517871 2.887689 2.770656 2.619358 2.662187 2.684655 2.644463 2.822575 2.765784 2.742901 2.914814 2.773269 2.709145 2.656277 2.678238 2.616977 2.628802 2.691524 2.581681 2.674184 2.775347 2.690713 2.826462 2.732627 2.847288 2.803368 2.870493 2.786659 2.922128 2.787386 2.750988 2.919734 2.969245 2.887655 3.025765 2.994627 3.088799 3.203184 2.947016 2.986928 3.188065 2.973432 3.590721 3.240251 4.006992 5.008782 5.246213 5.394733 5.278655 5.364557 5.416678 57.410112 57.407013 57.404619 57.390643 57.391451 57.391982 57.391819 57.412683 57.411016 57.407126 57.403518 57.404111 57.393840 57.403270 57.401047 57.398268 57.397215 57.397748 57.389082 57.382725 80.066042 80.069430 105.846262 105.841626 105.842053 105.841995 105.841787 105.841077 1.325866219492D+03 PT40885.800S 2018-04-16T04:58:12.000+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 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N C C C C 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 H H H H H H H H -0.288886 -0.241578 -0.274898 -0.125322 -0.244925 -0.186227 -0.048771 0.028831 0.232644 0.499781 -0.045992 -0.470776 0.359906 -0.081353 -0.602967 0.197231 0.187712 -0.359542 -0.061145 -0.411893 -0.399233 0.218480 0.207674 -0.465754 -0.550493 -0.500686 -0.540536 -0.502441 0.300964 0.263109 0.241415 0.295031 0.236471 0.285658 0.267181 0.232654 0.234113 0.221717 0.236226 0.235857 0.245221 0.243690 0.238948 0.232865 0.232936 0.227104 0.00000 -18.75103 -14.08593 -13.99838 -10.00085 -9.99197 -9.98283 -9.97676 -9.97511 -9.97384 -9.95456 -9.94866 -9.94707 -9.94644 -9.94281 -9.94023 -9.93318 -9.93091 -9.92898 -9.92807 -9.92662 -9.91528 -9.90918 -9.90523 -1.02423 -1.00667 -0.98335 -0.96590 -0.95823 -0.94454 -0.86520 -0.80843 -0.78457 -0.73759 -0.72573 -0.71434 -0.70650 -0.68416 -0.68120 -0.65364 -0.63921 -0.63338 -0.62940 -0.59360 -0.57435 -0.56278 -0.55982 -0.53897 -0.51814 -0.49544 -0.48891 -0.47647 -0.46911 -0.46591 -0.45514 -0.44175 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1.32951 1.00666 1.02976 0.44181 0.33767 0.24641 1.13232 0.85942 0.94211 0.90723 0.94284 1.33800 1.14918 0.14507 0.47787 0.38605 1.13277 0.85884 0.99463 0.93856 0.97186 1.13840 1.16243 0.22850 0.40853 0.37266 1.15973 0.83029 0.88317 0.76623 1.15604 0.87791 0.89317 0.26534 0.13056 0.05463 1.16029 0.82963 0.94496 0.81597 0.84301 0.89073 0.99853 0.03091 0.22345 0.23120 1.17431 0.81369 0.74840 0.49378 0.91134 0.83888 0.86357 -0.16125 0.05392 0.00833 1.17435 0.81383 0.75452 0.42761 0.92005 0.83127 0.85887 -0.28591 0.04239 -0.03997 1.17437 0.81374 0.76012 0.44347 0.91664 0.81598 0.83764 0.05665 0.14728 0.10569 1.17425 0.81387 0.74112 0.61706 0.92382 0.85215 0.87790 0.09101 0.21961 0.22454 1.17438 0.81365 0.75885 0.44695 0.90655 0.83133 0.84434 -0.08449 0.01375 -0.08626 1.17462 0.81356 0.78582 0.43426 0.91413 0.72240 0.82311 0.06860 0.17879 0.07240 1.17431 0.81396 0.74524 0.58350 0.92560 0.83899 0.87282 0.13795 0.24776 0.24779 1.17442 0.81383 0.76813 0.34309 0.94578 0.79360 0.79797 -0.01575 0.08686 0.06226 1.17443 0.81389 0.76747 0.35881 0.76733 0.86760 0.90033 -0.01175 0.10447 0.05944 1.17437 0.81395 0.75246 0.56099 0.93713 0.82405 0.85544 0.11786 0.18238 0.13119 1.17438 0.81372 0.76633 0.42417 0.89616 0.84208 0.85232 -0.04652 0.14805 0.10808 1.17428 0.81396 0.74390 0.57181 0.88221 0.87284 0.89192 0.09598 0.20719 0.22019 1.17439 0.81414 0.76418 0.50164 0.90153 0.83332 0.85936 0.15718 0.20239 0.19610 1.17447 0.81384 0.77561 0.34219 0.87244 0.78574 0.86506 0.04754 0.06479 0.03450 1.17438 0.81398 0.76427 0.34657 0.80141 0.88302 0.86594 -0.01438 0.08653 0.05060 1.17437 0.81394 0.75304 0.58680 0.90286 0.83532 0.87921 0.14582 0.17308 0.19379 1.17436 0.81429 0.74940 0.69376 0.86259 0.88052 0.88936 0.14784 0.15966 0.16644 1.17438 0.81432 0.74993 0.68711 0.90675 0.97984 0.74007 0.17247 0.19838 0.09072 1.17435 0.81429 0.74984 0.69591 0.96330 0.86341 0.80674 0.20882 0.14833 0.11203 1.17438 0.81432 0.74905 0.69022 0.76177 0.97496 0.88981 0.10550 0.19295 0.16523 0.50490 0.18207 0.51036 0.22844 0.51385 0.24733 0.51265 0.22039 0.51688 0.24222 0.50510 0.21118 0.51011 0.24651 0.51314 0.24657 0.51102 0.25400 0.51402 0.25426 0.51266 0.27403 0.50924 0.22879 0.51028 0.24793 0.51215 0.23685 0.51084 0.25342 0.51236 0.27096 0.51006 0.23583 0.51365 0.24899 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 37 38 39 40 41 42 43 44 45 46 O O O O O O N N C C C C 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 H H H H H H H H -0.277873 -0.277985 -0.260206 -0.240861 -0.280083 -0.207182 -0.017070 0.031316 0.255035 0.502988 -0.071579 -0.535344 0.380953 0.012296 -0.587908 0.229802 0.197969 -0.349826 0.021232 -0.474274 -0.404229 0.223803 0.227682 -0.458208 -0.538209 -0.513963 -0.537038 -0.518195 0.313038 0.261198 0.238820 0.266957 0.240899 0.283719 0.243377 0.240295 0.234979 0.231716 0.213306 0.261968 0.241791 0.250999 0.235738 0.216681 0.254109 0.237365 0.00000 7.32689913e-01 -1.42528078e+00 -2.00945223e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8623 -3.6227 -5.1075 6.5329 -125.1296 -154.7117 -161.9470 -5.5224 0.3666 -7.9108 22.1332 -7.4490 -14.6842 -5.5224 0.3666 -7.9108 205.0611 -98.0957 -378.4796 37.5053 -57.0424 -209.5603 -23.1357 -43.6745 -156.6871 69.0036 -12660.8876 -1784.1237 -2614.2064 906.2898 -487.0784 707.2514 100.5251 -969.4089 67.4597 -2609.5690 -2796.4218 -703.8469 46.8495 -304.2400 297.2194 0 -1331.9727176 3.605E-9 4.443E-6 16.4554748,-5.5381286,-10.9173462,-4.1057798,0.2725434,-5.8814624 C01 [X(C20H18N2O6)] 0.7326899 -1.4252808 -2.0094522 @ 0.000016783 0.000006752 -0.000005801 0.000000047 -0.000017263 0.000003266 -0.000003540 -0.000002916 0.000005347 -0.000000093 0.000002933 -0.000002659 -0.000009266 0.000005231 0.000006731 -0.000004926 0.000006625 0.000000361 -0.000000930 0.000002026 -0.000001789 -0.000005459 -0.000000379 -0.000004698 -0.000000742 -0.000001431 0.000001617 0.000000701 0.000000041 -0.000004423 0.000000158 -0.000001417 0.000001698 -0.000000119 0.000004868 -0.000001049 0.000006026 -0.000001400 0.000001691 -0.000000059 -0.000002199 -0.000001405 -0.000003342 0.000001606 0.000001955 0.000000137 -0.000013819 -0.000002534 -0.000004163 0.000019103 0.000000964 0.000001652 -0.000000213 0.000001630 0.000004896 -0.000004058 0.000002118 0.000000653 0.000002950 0.000000320 -0.000003233 0.000001672 0.000005159 -0.000003436 0.000001352 0.000002237 0.000009401 0.000000207 -0.000003378 -0.000003206 0.000002705 -0.000001097 0.000000857 0.000000947 0.000001344 -0.000007436 0.000003831 -0.000012190 0.000000609 0.000000065 -0.000003514 0.000007395 -0.000003092 -0.000005084 -0.000000737 -0.000002365 -0.000002910 0.000000399 -0.000000355 -0.000000685 -0.000000450 0.000000792 0.000000071 0.000000025 -0.000001014 0.000001995 -0.000000316 0.000002429 0.000001948 0.000001922 0.000002056 -0.000000836 0.000000635 -0.000000021 -0.000004375 0.000001347 -0.000001690 -0.000003336 -0.000000011 -0.000003611 -0.000001388 0.000001468 -0.000005941 0.000007510 -0.000004885 -0.000002948 -0.000001080 -0.000000007 -0.000009104 -0.000003799 0.000000593 0.000000705 0.000004741 0.000001009 -0.000000501 0.000002762 0.000000794 -0.000002650 0.000001818 -0.000001252 0.000004381 0.000004296 -0.000000037 0.000003551 0.000005038 0.000000137 0.000001560 0.000001411 364.2237999999997 AuxInfo=1/0/N:26,25,27,28,18,21,15,12,20,24,10,9,13,19,17,16,22,23,11,14,7,8,4,6,2,1,3,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:46OOOO1OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s7s9;s9;;s4s11s13;s10;s1s12;s2s15s16;s10;s8s13;s13;s7s18;s3s20;s5s22;s19s23;s1;s2;s3;s5;s12;s15;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000286869 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2237999999997 0 1 AuxInfo=1/0/N:26,25,27,28,18,21,15,12,20,24,10,9,13,19,17,16,22,23,11,14,7,8,4,6,2,1,3,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:46OOOO1OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s7s9;s9;;s4s11s13;s10;s1s12;s2s15s16;s10;s8s13;s13;s7s18;s3s20;s5s22;s19s23;s1;s2;s3;s5;s12;s15;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1231.inp" -scrdir="/scratch/" chk=000286869-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 000286869 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 16 16 16 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 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 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 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| 0.000099 0.000030 0.075746 0.025426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.138950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2505.7977077515 316 744 316 100 100 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:26,25,27,28,18,21,15,12,20,24,10,9,13,19,17,16,22,23,11,14,7,8,4,6,2,1,3,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:46OOOO1OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s7s9;s9;;s4s11s13;s10;s1s12;s2s15s16;s10;s8s13;s13;s7s18;s3s20;s5s22;s19s23;s1;s2;s3;s5;s12;s15;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854668 0.000000 10.221065 11.453599 0.000000 4.893552 6.692692 5.455698 0.000000 11.133387 12.282965 2.832746 6.485081 0.000000 5.923002 7.060330 6.323378 3.194417 5.944282 0.000000 6.209923 6.482358 5.573851 3.573164 6.115764 3.254012 0.000000 7.181693 8.265248 5.620027 3.833362 4.809964 1.294417 3.539384 0.000000 3.763874 4.261400 7.266676 3.044946 8.044266 3.498539 2.465360 4.493265 0.000000 4.244617 3.706533 8.191453 4.473251 8.891839 4.452210 2.853782 5.373925 1.449797 0.000000 4.999815 5.703150 5.897841 2.456742 6.613835 2.785365 1.359323 3.473166 1.445571 2.472065 0.000000 2.466643 3.775655 7.955741 2.926472 8.823263 3.933566 3.781530 5.092848 1.428510 2.478889 2.535553 0.000000 6.892436 8.139004 3.748291 2.405580 4.273018 2.723644 2.724572 2.500596 3.922600 5.024349 2.565185 4.568955 0.000000 5.392390 6.714775 5.001827 1.273629 5.791724 2.500404 2.392734 3.002353 2.596867 3.884871 1.501397 3.071576 1.519020 0.000000 3.694482 2.374659 9.545678 5.435918 10.293231 5.518916 4.281869 6.564634 2.481494 1.428271 3.780758 2.835784 6.337191 5.075627 0.000000 1.399525 2.520188 9.326949 4.251866 10.206442 5.081243 4.924453 6.305638 2.459457 2.848764 3.804469 1.398343 5.962201 4.469435 2.453442 0.000000 2.417609 1.397875 10.064439 5.373272 10.897581 5.804821 5.139358 6.984071 2.866656 2.464954 4.310467 2.473006 6.747772 5.330628 1.395158 1.451908 0.000000 5.673488 4.878304 7.909681 5.168188 8.469889 4.739171 2.436824 5.381972 2.472780 1.429481 2.791107 3.773719 5.068950 4.287585 2.505503 4.277579 3.781754 0.000000 7.608856 8.772911 4.199427 3.469036 3.707440 2.285003 3.284406 1.423844 4.662119 5.634092 3.360899 5.347274 1.430671 2.582435 6.946287 6.688371 7.415010 5.545550 0.000000 7.805041 9.077899 2.476380 3.092639 3.786660 4.119851 3.510620 3.753158 4.878500 5.931939 3.530370 5.514330 1.402181 2.525581 7.253573 6.899824 7.684062 5.877585 2.429354 0.000000 6.470713 6.123437 6.682835 4.772928 7.150424 4.205738 1.373525 4.553177 2.808974 2.444234 2.352618 4.237274 4.087773 3.676730 3.768315 5.091340 4.908919 1.399288 4.500754 4.804261 0.000000 9.187189 10.425631 1.389822 4.424969 2.506493 4.947192 4.512648 4.233635 6.186396 7.155265 4.782484 6.885189 2.459020 3.843522 8.522018 8.276599 9.028220 6.927463 2.811699 1.420854 5.712853 0.000000 9.743605 10.933929 2.400155 5.100104 1.399593 4.732663 4.889030 3.717652 6.692023 7.606242 5.268674 7.435241 2.876503 4.394470 8.992541 8.822636 9.544896 7.294552 2.452155 2.482930 6.029390 1.439930 0.000000 9.020843 10.165394 3.677525 4.696346 2.393666 3.564555 4.352888 2.419006 6.023823 6.919303 4.667402 6.754847 2.483308 3.885922 8.269575 8.103468 8.805067 6.660527 1.420632 2.825542 5.474966 2.439473 1.400149 0.000000 1.470733 4.322740 9.849556 4.412733 10.760260 5.751366 6.545477 6.961000 4.277997 5.137824 5.220163 2.851895 6.623870 5.192954 4.900138 2.450514 3.761964 6.528029 7.334110 7.487838 7.083274 8.832446 9.384657 8.699418 0.000000 2.871502 1.479263 12.155881 7.244010 13.205519 8.085639 7.540218 9.315797 5.212750 4.873439 6.642129 4.460068 8.973041 7.486029 3.630839 3.109040 2.487396 6.102044 9.734684 9.808834 7.294927 11.202425 11.827671 11.141008 4.236100 0.000000 10.056433 11.281877 1.472642 5.485508 4.303366 6.996037 5.817064 6.516325 7.275291 8.183314 6.034594 7.891576 4.279616 5.205063 9.461162 9.199130 9.927134 7.977826 5.109270 2.879494 6.866408 2.460149 3.756834 4.897402 9.709948 11.849052 0.000000 11.973573 13.334476 2.934020 7.163174 1.480088 7.032625 7.314696 5.956160 9.093980 10.047121 7.678453 9.746253 5.201424 6.680377 11.430862 11.142889 11.941870 9.718841 4.816397 4.483302 8.421822 3.125305 2.473425 3.589430 11.463792 14.160164 4.292028 0.000000 2.754754 4.688257 7.516369 2.163027 8.420742 3.723527 4.103330 4.840548 2.162277 3.455846 2.748559 1.091226 4.186496 2.701090 3.926776 2.177155 3.473884 4.632208 5.008031 5.088082 4.846586 6.454494 7.026859 6.391842 2.538055 5.190135 7.464747 9.225497 0.000000 4.553959 2.547389 10.321538 6.484213 11.023532 6.378144 4.938578 7.363328 3.480545 2.196230 4.665292 3.930154 7.219429 6.042117 1.094604 3.438698 2.138776 2.763825 7.770518 8.108334 4.153136 9.326659 9.766976 9.043248 5.857212 3.835446 10.231240 12.213855 5.021248 0.000000 6.300798 5.005717 8.794032 6.256185 9.299861 5.696022 3.419371 6.301280 3.472657 2.194011 3.885766 4.666985 6.107857 5.380413 2.758318 4.937513 4.147955 1.095291 6.514712 6.874838 2.169424 7.860174 8.190008 7.560445 7.303069 6.270936 8.846158 10.588403 5.602153 2.564216 0.000000 7.571262 8.866838 2.747005 3.005719 4.684526 4.788091 3.747536 4.644228 4.823372 5.879596 3.626077 5.368905 2.151967 2.701804 7.127973 6.703070 7.496557 5.918561 3.419818 1.093455 4.968981 2.185619 3.474468 3.918992 7.266754 9.472588 2.547898 5.212295 4.940402 7.989551 6.907356 0.000000 7.554534 7.050698 6.710992 5.656018 7.023405 4.879785 2.095391 4.984113 3.902850 3.448612 3.318309 5.331191 4.591088 4.487397 4.677437 6.169676 5.901484 2.178944 4.847438 5.153846 1.094901 5.837884 6.055854 5.586639 8.176511 8.250624 6.962803 8.347348 5.914229 4.889010 2.521204 5.388281 0.000000 9.655553 10.741650 4.558602 5.570061 2.606035 3.896362 5.072883 2.615812 6.725304 7.543307 5.436901 7.454528 3.467483 4.758986 8.862751 8.755150 9.417229 7.234274 2.178708 3.918964 6.071972 3.436943 2.161776 1.093629 9.338093 11.782806 5.870093 3.809188 7.120275 9.594078 8.072638 5.012413 6.105791 0.000000 2.130716 4.783822 9.489916 4.057421 10.143023 4.953330 6.244969 6.160609 4.147055 5.120599 4.928049 2.816336 6.122513 4.781758 5.067146 2.748192 4.087483 6.440437 6.660317 7.105955 6.873199 8.386778 8.794436 8.007857 1.105597 4.972057 9.510298 10.867619 2.345322 6.059455 7.270752 7.038990 7.946759 8.563716 0.000000 2.051648 4.735990 10.840177 5.424157 11.753606 6.725620 7.640760 7.935365 5.346824 6.118774 6.318676 3.923764 7.668965 6.262295 5.723833 3.325243 4.467172 7.529116 8.350216 8.512928 8.147404 9.842996 10.389295 9.698389 1.099642 4.378100 10.675179 12.410149 3.631582 6.601161 8.249130 8.273482 9.241254 10.309834 1.808083 0.000000 2.134677 4.866752 9.190161 3.877984 10.338770 5.819257 6.346632 6.940826 4.223244 5.229679 5.004286 2.848348 6.223497 4.812330 5.167718 2.784543 4.153612 6.568571 7.098896 6.917711 6.997246 8.274329 8.960866 8.424115 1.105887 4.705313 8.934550 10.954655 2.312441 6.170513 7.409836 6.575373 8.079691 9.158433 1.807222 1.807953 0.000000 3.857370 2.051500 13.195620 8.316995 14.196114 8.989404 8.434712 10.222399 6.167409 5.673936 7.608072 5.491181 9.988818 8.516351 4.326931 4.129850 3.340305 6.804680 10.702570 10.849012 8.073607 12.232791 12.827736 12.106686 5.191284 1.100463 12.895582 15.185352 6.249223 4.288373 6.827296 10.528394 8.977148 12.713113 5.895077 5.204664 5.731055 0.000000 3.234876 2.133551 11.842516 7.141653 13.106524 8.334772 7.439509 9.516650 5.200829 4.877466 6.572929 4.522533 8.884983 7.407067 3.740939 3.322972 2.764588 6.052525 9.778243 9.584399 7.201601 10.986774 11.728469 11.161094 4.505570 1.106663 11.413428 14.017461 5.232449 3.954608 6.230949 9.138675 8.137518 11.881714 5.352673 4.723112 4.720902 1.806553 0.000000 2.251148 2.138034 12.135623 6.989742 13.159915 7.933419 7.774129 9.196483 5.342365 5.280464 6.735233 4.337551 8.898654 7.388304 4.187527 2.972804 2.854330 6.616937 9.645648 9.757647 7.707211 11.159455 11.769902 11.063099 3.444879 1.100249 11.852571 14.050322 4.878170 4.597118 6.927601 9.434889 8.721548 11.695882 4.236701 3.403492 4.010930 1.813835 1.807455 0.000000 9.638888 10.633646 2.131018 5.332288 4.776182 6.852487 5.187196 6.473722 6.705268 7.480093 5.513078 7.431954 4.161111 4.927104 8.746310 8.694662 9.297736 7.193352 5.115429 2.851058 6.108928 2.767401 4.096916 5.084508 9.444490 11.223519 1.105162 5.043685 7.140467 9.452388 8.004181 2.353683 6.167808 6.091762 9.314196 10.441104 8.687609 12.243084 10.747161 11.315239 0.000000 11.110814 12.313632 2.050473 6.565972 4.697494 8.048740 6.823770 7.503213 8.342065 9.207122 7.106475 8.968197 5.344506 6.303665 10.481341 10.261471 10.969257 8.942450 6.083313 3.948022 7.809310 3.324915 4.448553 5.710671 10.754300 12.856902 1.099067 4.433789 8.543002 11.221188 9.766552 3.642352 7.818979 6.606782 10.574927 11.702871 9.948783 13.898845 12.381415 12.874612 1.805560 0.000000 9.554582 11.005145 2.135140 4.996368 4.848866 6.904176 5.998434 6.556192 7.110839 8.147848 5.964706 7.535755 4.232681 4.971493 9.355018 8.820626 9.669332 8.136032 5.198865 2.882224 7.137350 2.798926 4.149560 5.161664 9.089880 11.466435 1.105519 4.729080 6.995460 10.197101 9.067148 2.343549 7.393444 6.172377 8.922306 10.003244 8.255351 12.536550 11.025178 11.386318 1.812765 1.805959 0.000000 11.729993 13.289439 3.404593 6.932095 2.133932 6.854628 7.563737 5.823689 9.112192 10.174088 7.746961 9.619343 5.194066 6.603599 11.515612 11.005629 11.909303 9.989313 4.775487 4.590177 8.759275 3.399904 2.753884 3.642544 11.101603 14.065945 4.683063 1.106775 8.999861 12.360577 10.916930 5.326560 8.807215 3.824419 10.462388 11.996142 10.601517 15.104358 13.964244 13.871308 5.522091 4.916655 4.875745 0.000000 12.018971 13.378338 2.296759 7.153543 2.139918 7.457120 7.370447 6.483519 9.138434 10.092653 7.728594 9.788138 5.305905 6.729804 11.472638 11.184283 11.981204 9.768087 5.210141 4.332757 8.475543 2.962785 2.829067 4.146930 11.519466 14.136376 3.475597 1.101673 9.266363 12.255354 10.637274 4.863674 8.403505 4.585677 11.015637 12.469622 10.921485 15.176702 13.908953 14.049100 4.310966 3.446186 3.966576 1.811377 0.000000 12.977197 14.267997 3.869898 8.207412 2.054317 7.843650 8.142030 6.692322 10.024828 10.917178 8.598694 10.728222 6.168215 7.669070 12.314901 12.121099 12.878412 10.504770 5.650512 5.506949 9.175175 4.128114 3.335646 4.320188 12.488033 15.139846 5.194208 1.100111 10.238352 13.060043 11.325943 6.253862 9.005405 4.313583 11.861781 13.436817 12.009081 16.150885 15.014738 15.049098 5.913255 5.193500 5.715999 1.806162 1.810540 0.000000 C20H18N2O6 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 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:26,25,27,28,18,21,15,12,20,24,10,9,13,19,17,16,22,23,11,14,7,8,4,6,2,1,3,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:46OOOO1OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s7s9;s9;;s4s11s13;s10;s1s12;s2s15s16;s10;s8s13;s13;s7s18;s3s20;s5s22;s19s23;s1;s2;s3;s5;s12;s15;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173310 0.0779345 0.0758818 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= 20910 NPrTT= 108522 LenC2= 16394 LenP2D= 50305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.44D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1331.63023937347 -1331.64034542744 -0.010106053972 -1330.18945593775 1.450889489689 -1331.76119954097 -1.571743603214 -1331.27349343197 0.487706109000 -1331.92827832083 -0.654784888862 -1331.95125965234 -0.022981331514 -1331.96828812698 -0.017028474635 -1331.97168318981 -0.003395062828 -1331.97215547586 -0.000472286051 -1331.97223956546 -0.000084089605 -1331.97244536950 -0.000205804038 -1331.97253740232 -0.000092032823 -1331.97254349272 -0.000006090392 -1331.97266721701 -0.000123724295 -1331.97267395241 -0.000006735399 -1331.97265486308 0.000019089327 -1331.97267503752 -0.000020174439 -1331.97267662337 -0.000001585847 -1331.97267666173 -0.000000038362 -1331.97267666356 -0.000000001830 -1331.97267666361 -0.000000000048 -1331.97267666366 -0.000000000050 -1331.97267666358 0.000000000075 -1331.97267666 24 1.325866419822e+03 -8.124258718064e+03 2.960621913826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 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= 660000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.57D+03 1.65D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 9.12D+02 5.86D+00. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.26D+00 2.56D-01. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 2.29D-03 3.40D-03. 116 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 4.17D-07 4.02D-05. 20 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 3.92D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 6.50D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.32D-14 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.725 15.898 234.436 9.446 -2.178 204.985 905.568 75.593 513.680 100.374 -29.331 525.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9307.500S 2018-04-16T05:37:14.000+02:00 -18.82932 -18.80531 -18.79857 -18.79306 -18.78792 -18.75103 -14.08592 -13.99839 -10.00085 -9.99198 -9.98283 -9.97675 -9.97511 -9.97384 -9.95456 -9.94866 -9.94706 -9.94643 -9.94281 -9.94022 -9.93319 -9.93091 -9.92899 -9.92806 -9.92660 -9.91528 -9.90917 -9.90522 -1.02423 -1.00667 -0.98335 -0.96589 -0.95822 -0.94454 -0.86520 -0.80843 -0.78457 -0.73759 -0.72573 -0.71434 -0.70650 -0.68416 -0.68120 -0.65364 -0.63920 -0.63338 -0.62940 -0.59359 -0.57435 -0.56277 -0.55982 -0.53897 -0.51814 -0.49543 -0.48890 -0.47647 -0.46911 -0.46591 -0.45514 -0.44175 -0.43722 -0.43529 -0.42084 -0.41941 -0.41271 -0.41047 -0.40795 -0.40408 -0.40113 -0.39895 -0.39617 -0.39153 -0.38566 -0.37727 -0.37171 -0.36869 -0.36392 -0.36040 -0.35422 -0.34631 -0.33797 -0.32294 -0.32113 -0.31946 -0.31695 -0.30493 -0.30462 -0.29336 -0.29104 -0.28124 -0.25854 -0.25698 -0.24848 -0.23657 -0.21568 -0.21102 -0.19957 -0.19892 -0.19313 -0.17570 -0.13694 -0.10035 -0.05660 -0.05095 -0.04257 -0.02568 0.00500 0.00839 0.02426 0.04341 0.04570 0.05719 0.06957 0.08221 0.08681 0.09274 0.10724 0.11614 0.11785 0.12333 0.12762 0.13177 0.13540 0.14064 0.14355 0.14937 0.15290 0.15516 0.15839 0.16467 0.16586 0.16668 0.17084 0.17545 0.17768 0.18185 0.18661 0.19150 0.19565 0.20301 0.20681 0.21414 0.21699 0.21764 0.22350 0.22845 0.23546 0.23636 0.24596 0.25271 0.25625 0.25814 0.26071 0.26936 0.27239 0.27505 0.28249 0.28730 0.29087 0.29846 0.30261 0.30394 0.30695 0.31074 0.31153 0.32164 0.32348 0.32659 0.33436 0.33499 0.34035 0.34559 0.35826 0.36310 0.36995 0.37246 0.37790 0.38254 0.39139 0.39330 0.40102 0.40580 0.40645 0.40992 0.41712 0.41793 0.42418 0.42645 0.43112 0.44101 0.44272 0.44926 0.45729 0.46204 0.47060 0.48210 0.48822 0.49677 0.49821 0.51218 0.52459 0.52957 0.54228 0.55088 0.56175 0.57769 0.58176 0.58429 0.59861 0.60553 0.61218 0.61838 0.63412 0.63895 0.66034 0.67579 0.68724 0.70198 0.71610 0.72429 0.73796 0.73971 0.74375 0.75281 0.75750 0.76009 0.77048 0.78488 0.78778 0.80593 0.82219 0.83834 0.84446 0.84518 0.85821 0.86438 0.88489 0.88633 0.89188 0.90188 0.91668 0.92866 0.93991 0.94532 0.96493 0.97390 0.97953 0.98727 0.99756 1.00668 1.02880 1.03403 1.03957 1.04371 1.05227 1.06086 1.06138 1.06546 1.07769 1.07979 1.08813 1.11731 1.12309 1.13298 1.13859 1.15334 1.16195 1.18028 1.19295 1.20253 1.20700 1.23636 1.23699 1.25011 1.27056 1.30437 1.34858 1.37212 1.38827 1.44824 1.46163 1.52606 1.66527 1.73099 1.73605 1.75667 1.78400 1.79222 22.25286 22.38245 22.48024 22.49154 22.51193 22.51201 22.51940 22.52800 22.55104 22.58130 22.59947 22.61645 22.65181 22.67823 22.69205 22.70205 22.73593 22.74491 22.78247 22.80063 31.45673 31.56385 41.47584 41.52744 41.54582 41.55037 41.55195 41.56919 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 37 38 39 40 41 42 43 44 45 46 O O O O O O N N C C C C 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 H H H H H H H H -0.277932 -0.278010 -0.260234 -0.240790 -0.280114 -0.207206 -0.017283 0.031309 0.255082 0.503043 -0.071307 -0.535517 0.380890 0.012069 -0.587975 0.229995 0.197954 -0.349849 0.021205 -0.474219 -0.404183 0.223899 0.227890 -0.458294 -0.538183 -0.513947 -0.537140 -0.518137 0.313065 0.261199 0.238809 0.266956 0.240937 0.283733 0.243374 0.240269 0.234964 0.231708 0.213308 0.261957 0.241813 0.251035 0.235752 0.216651 0.254101 0.237356 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 27 28 O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.277932 -0.278010 -0.260234 -0.240790 -0.280114 -0.207206 -0.017283 0.031309 0.255082 0.503043 -0.071307 -0.222452 0.380890 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