Gaussian 09 GINC-KIMIK2022 CBGUSER 000229289 EM64L-G09RevD.01 5-Jan-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 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,20,15,16,9,10,7,8,18,19,11,6,5,17,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;;s2s4s11;s3;s3;s11;s11;s1;s15s17;s16s17;s1;s7;s8;s9;s10;s4;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14017.inp" -scrdir="/scratch/" chk=000229289.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229289 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 16 16 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 1 1 1 1 1 1 1 1 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 17 20 12 5 13 14 6 12 25 7 8 9 10 9 21 10 22 23 24 12 15 16 26 27 28 29 30 31 18 32 19 33 18 19 34 35 36 37 38 1.3719 1.4496 1.2171 1.4358 1.4902 1.4925 1.4348 1.4078 1.0213 1.4111 1.4145 1.4044 1.4099 1.3927 1.0885 1.3903 1.0895 1.0967 1.088 1.4945 1.401 1.407 1.1007 1.1041 1.1023 1.1039 1.1006 1.102 1.3964 1.0935 1.3876 1.0919 1.4019 1.4135 1.0847 1.0879 1.0939 1.0936 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 13 6 6 12 3 3 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 12 12 15 2 2 4 3 3 3 26 26 27 3 3 3 29 29 30 11 11 18 11 11 19 1 1 18 15 15 17 16 16 17 1 1 1 36 36 37 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 14 14 12 25 25 7 8 8 9 10 10 9 21 21 10 22 22 7 23 23 8 24 24 15 16 16 4 11 11 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 118.1164 115.8268 114.7745 110.8426 125.9712 115.4835 118.5127 122.0392 119.2432 118.3984 122.6695 117.682 119.6473 120.9897 120.7763 118.2326 120.8532 119.9907 119.1494 120.0351 120.2148 119.7492 120.0753 120.6264 119.2982 118.4141 121.3074 120.2182 122.8392 123.656 113.4964 114.3162 109.2138 109.2058 108.7469 108.4226 106.658 109.5107 113.9274 109.2722 108.4652 106.8337 108.588 120.552 119.6065 119.841 120.293 119.9629 119.7397 125.5812 112.57 121.8488 118.4004 119.934 121.6631 118.6708 121.8917 119.4354 110.3121 110.3116 101.6734 112.0796 110.9744 111.0273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 13 13 14 14 5 5 5 14 14 14 5 5 5 13 13 13 12 12 25 25 6 6 25 25 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 15 15 16 16 12 12 16 16 12 12 15 15 11 11 32 32 11 11 33 33 1 1 19 19 1 1 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 18 19 36 37 38 7 8 7 8 26 27 28 26 27 28 29 30 31 29 30 31 9 10 9 10 2 11 2 11 9 21 9 21 10 22 10 22 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 2 4 2 4 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 1.2037 -178.835 61.6885 -62.6723 179.4778 15.6907 -170.9027 146.8937 -39.6998 62.5374 -59.5325 -175.8191 -70.495 167.4351 51.1485 57.9035 -63.7536 174.6066 -168.5361 69.8067 -51.8331 -5.0351 175.3563 177.0853 -2.5232 -2.138 178.8836 175.6836 -3.2948 173.0948 -6.4729 -0.3652 -179.933 -173.4297 5.6224 0.2175 179.2696 -179.7258 0.6074 -0.1247 -179.7915 179.5999 -0.3016 -0.0209 -179.9224 0.3223 179.9906 179.9008 -0.4309 -0.0284 179.8744 -179.0884 0.8144 -51.1137 127.8551 126.0672 -54.964 178.7938 -0.9691 1.5811 -178.1818 -178.4266 0.8191 -1.296 177.9497 -0.8985 179.6677 178.8638 -0.5699 0.3466 179.8235 -178.9008 0.5762 179.9008 -0.6758 -0.0572 179.3662 -179.632 0.8779 0.331 -179.1591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9703 LenP2D= 30859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00363 0.00512 0.00636 0.01030 0.01227 0.01392 0.01534 0.01624 0.01671 0.01753 0.01776 0.01939 0.01974 0.02019 0.02025 0.02054 0.02060 0.02079 0.02084 0.02088 0.02103 0.02114 0.02117 0.02125 0.02143 0.02180 0.02315 0.04881 0.06909 0.06947 0.07055 0.07367 0.09950 0.10604 0.15280 0.15678 0.15801 0.15959 0.15995 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16010 0.16014 0.16032 0.16100 0.16161 0.16204 0.16374 0.21983 0.22047 0.22887 0.22935 0.23183 0.23843 0.23982 0.24238 0.24870 0.24907 0.24988 0.25330 0.25907 0.29393 0.32128 0.32458 0.32973 0.33198 0.33303 0.33436 0.33463 0.33636 0.33674 0.33867 0.33998 0.34353 0.34390 0.34434 0.34620 0.34713 0.35005 0.35051 0.35114 0.35477 0.36070 0.38487 0.39621 0.40125 0.40898 0.41718 0.42246 0.42631 0.43529 0.44165 0.44538 0.44904 0.45258 0.45512 0.46197 0.47184 0.47994 0.48497 0.49835 0.53066 0.84900 RFO step: Lambda=-3.25439490D-08. 1 2 3 0.00117330 0.00000177 0.00000000 0.00001185 0.00001175 0.00001175 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 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 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 2.64588 2.77093 2.40942 2.64924 2.77117 2.76979 2.69482 2.63277 1.93082 2.70314 2.70403 2.68361 2.68234 2.65743 2.06663 2.65532 2.06613 2.06258 2.07634 2.84446 2.67684 2.69117 2.09689 2.09746 2.08186 2.09762 2.09825 2.08178 2.66201 2.06906 2.65463 2.07351 2.68079 2.68078 2.06719 2.06743 2.09199 2.09213 2.07802 2.05341 2.09303 2.09441 2.09575 2.24580 2.00448 2.03191 2.12055 2.11828 2.04435 2.16021 2.05628 2.06669 2.12818 2.09726 2.05775 2.10907 2.10416 2.06995 2.09897 2.07760 2.10660 2.11910 2.09055 2.07353 2.04583 2.17323 2.06379 2.15034 2.11814 2.01457 1.95191 1.95446 1.91042 1.88035 1.88161 1.88236 1.95265 1.95538 1.91084 1.88042 1.88056 1.88108 2.12112 2.05394 2.10811 2.11142 2.11408 2.05675 2.17690 2.01223 2.09402 2.08305 2.08493 2.11521 2.09270 2.12044 2.06995 1.94171 1.94196 1.83377 1.91401 1.91549 1.91544 0.00671 -3.12522 1.06743 -1.07240 3.13907 0.00967 -3.13084 -3.13101 0.01167 1.03928 -1.07329 3.12331 -2.10323 2.06738 -0.01920 1.03746 -1.07639 3.12094 -2.10322 2.06612 -0.01974 -0.02556 3.11881 -3.11690 0.02747 -0.05709 3.10163 3.03358 -0.09088 -3.14008 0.00104 0.00047 -3.14159 -3.14129 0.00067 0.00135 -3.13988 -3.13592 0.01077 0.00289 -3.13361 3.13787 -0.00346 -0.00110 3.14075 -0.00262 3.13379 3.13943 -0.00734 -0.00104 3.14030 3.14020 -0.00165 -0.31077 2.81403 2.80255 -0.35583 3.13821 0.00399 0.02306 -3.11116 -3.13292 -0.03876 -0.01987 3.07429 -0.00829 3.13535 3.12570 -0.01385 0.00208 3.12881 -3.09360 0.03314 3.14155 -0.00212 -0.01013 3.12938 -3.13758 0.01844 0.01318 -3.11398 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 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 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 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0.00050 -0.00004 -0.00134 -0.00188 0.00243 0.00241 0.00271 0.00427 0.00425 0.00455 0.00066 0.00074 0.00070 -0.00118 -0.00110 -0.00114 0.00003 0.00005 -0.00028 -0.00026 0.00002 -0.00006 0.00033 0.00025 -0.00087 -0.00116 -0.00036 -0.00064 0.00079 0.00097 0.00028 0.00046 0.00024 0.00014 0.00022 0.00013 -0.00031 -0.00032 -0.00030 -0.00030 0.00011 0.00020 0.00039 0.00048 0.00004 0.00005 -0.00013 -0.00013 0.00058 0.00067 0.00061 0.00069 -0.00005 -0.00006 -0.00007 -0.00008 0.00003 0.00013 0.00005 0.00015 0.00002 0.00012 0.00003 0.00013 0.00001 0.00001 -0.00009 -0.00008 -0.00004 -0.00014 0.00005 -0.00005 0.00002 0.00002 -0.00006 -0.00006 2.64585 2.77089 2.40944 2.64933 2.77123 2.76981 2.69481 2.63278 1.93082 2.70316 2.70404 2.68360 2.68234 2.65744 2.06661 2.65534 2.06612 2.06258 2.07636 2.84447 2.67685 2.69121 2.09693 2.09738 2.08185 2.09763 2.09827 2.08177 2.66200 2.06907 2.65458 2.07352 2.68080 2.68079 2.06720 2.06744 2.09201 2.09215 2.07803 2.05340 2.09313 2.09423 2.09583 2.24578 2.00446 2.03196 2.12068 2.11816 2.04435 2.16023 2.05625 2.06670 2.12818 2.09730 2.05770 2.10906 2.10415 2.06998 2.09897 2.07760 2.10661 2.11910 2.09058 2.07351 2.04585 2.17321 2.06379 2.15031 2.11820 2.01454 1.95209 1.95414 1.91033 1.88044 1.88178 1.88232 1.95246 1.95536 1.91078 1.88048 1.88072 1.88116 2.12110 2.05395 2.10811 2.11142 2.11409 2.05674 2.17691 2.01223 2.09401 2.08307 2.08493 2.11518 2.09271 2.12048 2.06990 1.94171 1.94198 1.83375 1.91401 1.91548 1.91544 0.00643 -3.12558 1.06774 -1.07210 3.13937 0.01016 -3.13088 -3.13235 0.00979 1.04171 -1.07088 3.12602 -2.09896 2.07163 -0.01465 1.03811 -1.07565 3.12163 -2.10440 2.06502 -0.02088 -0.02553 3.11885 -3.11718 0.02720 -0.05707 3.10157 3.03392 -0.09063 -3.14095 -0.00012 0.00012 3.14095 -3.14049 0.00165 0.00162 -3.13942 -3.13568 0.01091 0.00311 -3.13348 3.13756 -0.00378 -0.00139 3.14045 -0.00251 3.13400 3.13982 -0.00686 -0.00099 3.14035 3.14007 -0.00177 -0.31019 2.81470 2.80315 -0.35514 3.13816 0.00392 0.02299 -3.11125 -3.13289 -0.03863 -0.01982 3.07444 -0.00827 3.13546 3.12573 -0.01371 0.00209 3.12883 -3.09369 0.03306 3.14151 -0.00227 -0.01008 3.12933 -3.13756 0.01846 0.01312 -3.11405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.009025 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.387100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 17 20 12 5 13 14 6 12 25 7 8 9 10 9 21 10 22 23 24 12 15 16 26 27 28 29 30 31 18 32 19 33 18 19 34 35 36 37 38 1.4001 1.4663 1.275 1.4019 1.4664 1.4657 1.426 1.3932 1.0217 1.4304 1.4309 1.4201 1.4194 1.4062 1.0936 1.4051 1.0933 1.0915 1.0988 1.5052 1.4165 1.4241 1.1096 1.1099 1.1017 1.11 1.1103 1.1016 1.4087 1.0949 1.4048 1.0973 1.4186 1.4186 1.0939 1.094 1.107 1.1071 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 5 5 13 6 6 12 3 3 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 12 12 15 2 2 4 3 3 3 26 26 27 3 3 3 29 29 30 11 11 18 11 11 19 1 1 18 15 15 17 16 16 17 1 1 1 36 36 37 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 14 14 12 25 25 7 8 8 9 10 10 9 21 21 10 22 22 7 23 23 8 24 24 15 16 16 4 11 11 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 117.6515 119.9215 120.001 120.0774 128.6747 114.8481 116.42 121.4988 121.3686 117.1326 123.771 117.816 118.4129 121.9358 120.164 117.9002 120.8407 120.5596 118.5997 120.2624 119.0379 120.6991 121.4154 119.7799 118.8047 117.2173 124.517 118.2467 123.2055 121.3607 115.4264 111.836 111.9821 109.4588 107.7361 107.8081 107.851 111.8786 112.0348 109.4831 107.7402 107.7484 107.7782 121.5311 117.6818 120.7857 120.9754 121.1278 117.8434 124.727 115.2921 119.9786 119.3499 119.4575 121.1925 119.9031 121.4924 118.5992 111.2517 111.266 105.0671 109.6647 109.7495 109.7467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 17 13 13 14 14 5 5 5 14 14 14 5 5 5 13 13 13 12 12 25 25 6 6 25 25 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 15 15 16 16 12 12 16 16 12 12 15 15 11 11 32 32 11 11 33 33 1 1 19 19 1 1 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 18 19 36 37 38 7 8 7 8 26 27 28 26 27 28 29 30 31 29 30 31 9 10 9 10 2 11 2 11 9 21 9 21 10 22 10 22 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 2 4 2 4 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 0.3842 -179.0618 61.1592 -61.4439 179.8556 0.5539 -179.384 -179.3936 0.6684 59.5463 -61.4951 178.9526 -120.5062 118.4524 -1.1 59.442 -61.6724 178.8167 -120.5054 118.3801 -1.1308 -1.4643 178.6945 -178.5852 1.5737 -3.2712 177.7103 173.8114 -5.207 -179.9134 0.0596 0.027 180.0 -179.9824 0.0385 0.0771 -179.902 -179.6748 0.6171 0.1654 -179.5427 179.7869 -0.1984 -0.0629 179.9517 -0.1501 179.5531 179.8763 -0.4205 -0.0593 179.9261 179.9202 -0.0943 -17.806 161.2322 160.5741 -20.3877 179.806 0.2284 1.3211 -178.2566 -179.5033 -2.2209 -1.1386 176.1439 -0.4752 179.642 179.0895 -0.7933 0.119 179.2678 -177.2502 1.8986 179.9978 -0.1216 -0.5804 179.3003 -179.7703 1.0564 0.7552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:13,14,20,15,16,9,10,7,8,18,19,11,6,5,17,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;;s2s4s11;s3;s3;s11;s11;s1;s15s17;s16s17;s1;s7;s8;s9;s10;s4;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.382960 0.000000 12.017476 6.566456 0.000000 6.339959 2.306785 5.685483 0.000000 10.593267 5.224990 1.435757 4.256076 0.000000 7.774204 2.914108 4.252970 1.434803 2.822206 0.000000 9.986751 4.140080 2.490442 3.754476 1.411128 2.422776 0.000000 9.902621 5.267333 2.458911 3.716100 1.414452 2.425952 2.427041 0.000000 8.614940 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1.110345 10.155481 9.231918 11.557203 11.378833 10.552324 13.951183 4.683479 2.344369 6.213418 4.701112 6.715061 3.764394 4.164492 3.338286 1.793346 0.000000 14.015572 8.752873 2.106887 7.586678 3.390512 6.190878 4.577858 3.965699 5.842518 5.369600 10.023304 8.691005 2.578486 1.101631 11.166794 10.361563 12.706139 12.451708 11.724949 15.113939 4.737126 3.625098 6.750504 6.007315 7.899798 3.368443 3.338381 2.139729 1.786408 1.787014 0.000000 4.668892 2.478588 9.062588 3.983684 7.728548 5.100111 6.697791 7.546630 5.330413 6.359518 2.155543 2.639532 9.523710 10.163796 1.094900 3.420688 3.440734 2.182207 3.912450 4.975976 7.102362 8.485192 4.648735 6.570023 4.407704 9.195638 9.360451 10.619835 10.284069 10.186477 11.110768 0.000000 4.529491 4.088000 8.009311 2.693652 6.647108 3.941973 6.337721 5.756070 5.123677 4.377765 2.201732 2.860454 9.024735 8.605860 3.444260 1.097255 3.424174 3.923789 2.148760 5.842145 7.237781 6.303466 5.273899 3.913695 2.028927 9.136070 8.976355 10.006640 8.319007 8.547533 9.687025 4.340280 0.000000 2.791067 4.879808 11.331420 5.839217 9.956223 7.162462 9.047927 9.561343 7.650719 8.248301 3.447788 4.661688 11.911617 12.322372 2.167171 3.921627 2.194657 1.093908 3.455849 2.591375 9.539324 10.391432 7.072382 8.192464 5.899694 11.629081 11.760523 13.002709 12.344625 12.274830 13.323154 2.507101 5.017521 0.000000 2.558854 5.850483 10.486758 5.026373 9.120806 6.368249 8.765497 8.198530 7.489457 6.813868 3.461070 4.773393 11.496883 11.049784 3.911582 2.185396 2.166838 3.438169 1.094036 4.022085 9.622926 8.677195 7.482090 6.240571 4.390196 11.562662 11.439023 12.486846 10.740000 10.929144 12.138984 5.006097 2.489234 4.349396 0.000000 2.133621 6.962819 13.277725 7.644137 11.885035 9.032937 11.058335 11.362767 9.653204 9.997958 5.202289 6.592963 13.937268 14.188002 4.224769 5.121931 2.775844 2.878755 4.090070 1.107031 11.603257 12.112495 9.136753 9.785191 7.521014 13.754541 13.730603 15.023340 14.079298 14.159451 15.218603 4.768844 6.103083 2.388346 4.508883 0.000000 2.133855 7.053583 13.182898 7.549780 11.790973 8.941859 11.036724 11.199511 9.643540 9.827350 5.202698 6.595759 13.900214 14.036518 4.225875 5.130614 2.778105 2.877925 4.100918 1.107106 11.632668 11.901894 9.198691 9.550952 7.340899 13.637963 13.833774 14.971020 14.007486 13.871633 15.081156 4.774145 6.129048 2.383769 4.530650 1.809990 0.000000 2.048801 8.187561 14.171765 8.467319 12.769885 9.891459 12.090500 12.080687 10.694567 10.681590 6.127680 7.610024 14.962530 14.953383 5.364549 5.714280 3.326997 3.963451 4.429569 1.099643 12.740683 12.718069 10.311271 10.298959 8.144004 14.807656 14.844231 16.026257 14.802670 14.824224 16.019225 6.071560 6.577859 3.685366 4.484333 1.804835 1.804866 0.000000 1.5325106 0.0983504 0.0929273 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= 219 219 220 220 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9613 LenP2D= 30599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.08D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 219 219 219 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.943660518674 -878.944505442847 -0.000844924173 -879.141553064483 -0.197047621636 -878.666973414811 0.474579649672 -879.246023425480 -0.579050010668 -879.282061412601 -0.036037987121 -879.284249255816 -0.002187843215 -879.284294611160 -0.000045355344 -879.284318796289 -0.000024185128 -879.284403866921 -0.000085070633 -879.284403539956 0.000000326965 -879.284404155196 -0.000000615240 -879.284404184492 -0.000000029296 -879.284404214181 -0.000000029689 -879.284404215353 -0.000000001172 -879.284404215439 -0.000000000086 -879.284404215439 0.000000000000 -879.284404215 17 8.756843923174e+02 -4.836898774532e+03 1.687988168269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15252596e-01 7.62171358e-01 1.01864402e+00 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 8 8 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 1 1 1 1 1 1 1 1 0.011385521 0.006678031 -0.002984350 -0.017019814 -0.071402635 -0.010777254 -0.004921362 -0.012131033 0.019632335 -0.006552064 -0.003136922 -0.003150433 -0.017723772 0.004481262 -0.009114937 0.020052729 0.003514968 0.000407715 -0.006477207 -0.002924872 -0.000554294 -0.003472293 0.005212487 0.002845009 0.006284111 -0.013593725 -0.004335600 0.001986015 -0.000324916 0.000835336 -0.008618000 -0.003611393 0.001493016 0.011707803 0.069301850 0.012448587 0.001294467 0.008846315 -0.013839717 -0.000730925 0.008749977 -0.013780330 -0.003359629 -0.007890763 0.003561607 -0.008362085 0.006548324 -0.003165222 -0.003344824 0.009943282 -0.008572033 0.003646546 -0.002550527 0.002342374 0.001298779 -0.001058505 0.000728838 0.005678292 0.010232212 -0.007407698 -0.001081965 -0.002273635 -0.000286072 0.000849291 0.002376704 0.000071140 -0.001545372 0.004822961 0.002000618 0.003849284 0.004949431 0.001533021 0.003243181 -0.000961384 0.000292149 0.002505631 -0.003630871 0.006599172 -0.000783446 -0.000687293 0.000758209 -0.000647362 0.001690659 0.000813495 -0.002914592 -0.001279134 0.001376011 0.002332774 -0.004166598 0.005991243 -0.001008855 -0.000807231 -0.000866954 -0.001306832 -0.000718684 -0.000043870 -0.002041574 0.001214230 -0.001900009 0.004090692 -0.002710653 0.003668439 0.002865059 0.002033902 -0.001521735 0.002695190 -0.008433086 0.001122392 0.000970404 -0.002103191 0.008914477 0.005176203 -0.004199543 0.004865322 0.071402635 0.011221129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.302811168816 -879.302820288780 -0.000009119964 -879.302820256519 0.000000032261 -879.302820317621 -0.000000061102 -879.302820322979 -0.000000005358 -879.302820325838 -0.000000002859 -879.302820325979 -0.000000000141 -879.302820325989 -0.000000000010 -879.302820326014 -0.000000000025 -879.302820326 9 8.749224405445e+02 -4.808109005656e+03 1.674073523438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.799374 -18.720804 -14.031420 -14.016431 -9.992972 -9.971938 -9.955558 -9.936080 -9.934173 -9.928221 -9.926694 -9.918781 -9.914818 -9.911367 -9.909956 -9.908856 -9.900512 -9.894397 -9.889478 -9.886905 -0.974981 -0.934005 -0.861669 -0.849330 -0.782248 -0.754622 -0.700101 -0.686368 -0.674461 -0.670505 -0.653145 -0.642432 -0.605147 -0.563820 -0.558259 -0.550915 -0.526548 -0.504609 -0.493303 -0.477783 -0.465427 -0.450696 -0.428441 -0.426048 -0.417852 -0.410628 -0.406612 -0.394886 -0.380872 -0.377959 -0.373494 -0.369291 -0.369056 -0.361776 -0.357900 -0.355643 -0.341365 -0.338965 -0.337971 -0.325637 -0.318846 -0.315393 -0.290493 -0.283916 -0.282730 -0.264297 -0.234291 -0.215359 -0.212817 -0.200751 -0.190653 -0.148328 -0.062425 -0.043879 -0.026477 -0.005207 0.031379 0.037627 0.058879 0.073693 0.083351 0.088205 0.094678 0.097708 0.101995 0.108785 0.124145 0.134100 0.137921 0.142990 0.144322 0.150514 0.156163 0.159078 0.164446 0.167355 0.169360 0.172801 0.184716 0.185749 0.189096 0.201146 0.210231 0.216814 0.218282 0.222144 0.226881 0.233529 0.239500 0.258879 0.267555 0.268697 0.280393 0.288788 0.290851 0.292871 0.299210 0.311813 0.314763 0.321609 0.328039 0.329520 0.332908 0.338440 0.343958 0.350302 0.354194 0.358467 0.363903 0.368823 0.371499 0.375601 0.383436 0.385731 0.393585 0.398718 0.406495 0.412361 0.415724 0.417281 0.424572 0.427819 0.430946 0.436906 0.447348 0.460218 0.462273 0.466790 0.477460 0.489991 0.502275 0.513720 0.519559 0.530606 0.543953 0.578394 0.595969 0.597802 0.616855 0.623337 0.636113 0.648886 0.653904 0.658154 0.675184 0.678453 0.700858 0.732336 0.753571 0.762315 0.767053 0.783658 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85936 0.94592 0.90030 0.96786 1.16471 1.29619 0.16402 0.36350 0.46864 1.13250 0.85921 0.96964 0.86741 1.30634 1.03559 1.03847 0.44300 0.23744 0.39568 1.15905 0.83126 0.80501 0.70056 0.93782 0.93192 1.23159 0.08261 0.03955 0.43522 1.15913 0.83111 0.82161 0.75720 0.97058 0.99286 1.15726 0.15122 0.16070 0.47242 1.17440 0.81411 0.76474 0.31764 0.82869 0.94032 0.80204 -0.08811 -0.16045 0.18974 1.17433 0.81414 0.75981 0.30372 0.80071 0.94739 0.83973 -0.11582 -0.23236 0.19872 1.17432 0.81406 0.74477 0.55098 0.92010 0.91153 0.80148 0.03244 0.11247 0.28545 1.17431 0.81413 0.74584 0.52596 0.91584 0.91103 0.80822 0.03942 0.12056 0.27977 1.17436 0.81402 0.74999 0.57078 0.92677 0.93581 0.75970 0.05032 0.15412 0.23297 1.17434 0.81406 0.74425 0.57050 0.92393 0.90964 0.79224 0.17130 0.12915 0.26585 1.17433 0.81391 0.74912 0.48175 0.89759 0.90619 0.81014 -0.05604 -0.23203 0.20189 1.17450 0.81400 0.78539 0.25294 0.89780 0.84388 0.75560 0.10118 0.07139 0.17856 1.17426 0.81439 0.73331 0.70348 0.90683 0.82972 0.94843 0.20051 0.11936 0.21655 1.17426 0.81439 0.73315 0.70305 0.89887 0.83866 0.94745 0.19591 0.12667 0.21510 1.17440 0.81397 0.75298 0.58336 0.91267 0.94756 0.74330 0.04053 0.17174 0.21424 1.17439 0.81403 0.75003 0.55476 0.92507 0.91073 0.77534 0.11040 0.07044 0.23847 1.17449 0.81402 0.77911 0.31211 0.77551 0.93839 0.80836 -0.05509 -0.06143 0.18234 1.17431 0.81411 0.74545 0.53686 0.93247 0.90061 0.80611 0.08193 0.08413 0.27759 1.17434 0.81410 0.74873 0.54571 0.90986 0.92448 0.79442 0.04954 0.17034 0.24002 1.17435 0.81432 0.74860 0.68836 0.81773 0.86214 0.95510 0.14260 0.15169 0.18245 0.51789 0.24625 0.51827 0.24682 0.50571 0.18875 0.51664 0.27209 0.49928 0.19740 0.51098 0.25542 0.51095 0.25637 0.51358 0.27220 0.51109 0.25835 0.51104 0.25901 0.51347 0.27047 0.50933 0.21713 0.51777 0.27204 0.51522 0.24119 0.51143 0.23705 0.51145 0.26356 0.51152 0.26449 0.51286 0.24077 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 O O 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 H H H H H H H H -0.262845 -0.285284 -0.154592 -0.474080 0.416881 0.509627 -0.347597 -0.335076 -0.368828 -0.495262 0.253142 0.124756 -0.646829 -0.647515 -0.354740 -0.323665 0.332190 -0.353559 -0.371518 -0.537348 0.235852 0.234914 0.305537 0.211276 0.303317 0.233606 0.232679 0.214224 0.230557 0.229950 0.216060 0.273533 0.210196 0.243583 0.251518 0.224995 0.223983 0.246365 0.00000 -3.37680199e-01 8.79905783e-01 2.92574063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8583 2.2365 0.7436 2.5083 -60.3597 -114.1656 -124.4802 -8.0747 4.0283 -0.8069 39.3088 -14.4971 -24.8117 -8.0747 4.0283 -0.8069 6.3057 20.1863 -13.0876 -11.7882 -69.0096 21.8276 15.3445 -1.5224 -2.9978 -13.4014 -9771.1060 -948.0864 -184.9619 -432.8055 149.2827 -1.1986 -13.5327 -45.2782 -4.0017 -2309.0275 -2393.3147 -198.5030 -3.9178 -20.9394 -2.9352 0 -879.3028203 3.102E-9 1.157E-5 29.2251139,-10.778217,-18.4468969,-6.0033472,2.9949491,-0.599917 C01[X(C16H18N2O2)] -0.3376802 0.8799058 0.2925741 @ -0.000000463 -0.000007293 -0.000005197 0.000003040 -0.000003523 0.000002804 -0.000060809 0.000004172 -0.000025763 0.000003969 0.000001720 0.000009392 0.000009408 -0.000015586 0.000040980 -0.000001665 -0.000004227 0.000004259 0.000003048 -0.000007017 -0.000021941 -0.000004773 0.000027023 -0.000013427 0.000004947 -0.000003293 -0.000002363 0.000005015 -0.000011293 0.000000709 0.000012108 -0.000001114 0.000005318 -0.000013297 0.000000589 -0.000027184 -0.000004580 -0.000031688 -0.000006695 -0.000001268 0.000024602 0.000002517 -0.000004035 0.000004840 0.000005026 0.000004023 0.000006256 0.000001523 0.000022497 0.000009435 0.000000752 -0.000013420 -0.000002184 -0.000002244 -0.000023013 -0.000008737 0.000009829 -0.000010292 0.000014433 0.000007644 0.000008011 0.000006355 0.000003697 -0.000001487 -0.000007476 0.000006875 0.000001937 0.000002845 -0.000009282 0.000001430 0.000002160 0.000009567 0.000004848 0.000003348 -0.000004287 -0.000003645 -0.000000144 -0.000002540 0.000014327 0.000009104 -0.000003312 0.000006238 0.000007385 -0.000011490 0.000010656 -0.000000442 -0.000004025 0.000010560 -0.000010030 0.000004625 0.000007205 -0.000012061 0.000012568 0.000006368 -0.000003365 -0.000003680 -0.000002173 0.000006099 0.000011096 0.000003355 -0.000002953 -0.000003967 0.000004633 0.000005593 0.000004746 -0.000001079 -0.000001004 -0.000004367 -0.000000885 -0.000006026 0.000003770 -0.000000741 0.000003495 0.000004068 252.18339999999984 AuxInfo=1/0/N:13,14,20,15,16,9,10,7,8,18,19,11,6,5,17,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;;s2s4s11;s3;s3;s11;s11;s1;s15s17;s16s17;s1;s7;s8;s9;s10;s4;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000229289 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,20,15,16,9,10,7,8,18,19,11,6,5,17,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;;s2s4s11;s3;s3;s11;s11;s1;s15s17;s16s17;s1;s7;s8;s9;s10;s4;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14838.inp" -scrdir="/scratch/" chk=000229289-Freq.chk nprocshared=4 mem=7GB #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 000229289 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 16 16 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 1 1 1 1 1 1 1 1 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 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 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 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 (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| 0.000058 0.000012 0.023215 0.005123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718958e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.8102362075 236 552 236 72 72 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 38 38 38 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 0 252.18339999999984 AuxInfo=1/0/N:13,14,20,15,16,9,10,7,8,18,19,11,6,5,17,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;;s2s4s11;s3;s3;s11;s11;s1;s15s17;s16s17;s1;s7;s8;s9;s10;s4;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474729 0.000000 12.197825 6.676639 0.000000 6.498475 2.347820 5.704894 0.000000 10.797378 5.373190 1.401917 4.303106 0.000000 7.924013 2.983591 4.280525 1.426040 2.878613 0.000000 10.182766 4.269025 2.471246 3.780908 1.430440 2.450933 0.000000 10.068966 5.384631 2.470083 3.740418 1.430911 2.463416 2.441431 0.000000 8.801975 2.915409 3.762374 2.510323 2.480281 1.420105 1.406248 2.828003 0.000000 8.667527 4.381937 3.751909 2.436693 2.466458 1.419434 2.804403 1.405135 2.439214 0.000000 4.241807 2.426710 8.094758 2.451017 6.696807 3.834119 5.964302 6.188676 4.571337 4.854549 0.000000 5.746234 1.275009 6.703086 1.393200 5.319881 2.541189 4.489784 4.993220 3.087579 3.774269 1.505226 0.000000 13.038400 7.095983 1.466439 6.573613 2.483297 5.168355 2.881256 3.807607 4.287185 4.949349 8.836867 7.369751 0.000000 12.944678 7.845542 1.465710 6.548668 2.483656 5.173880 3.808129 2.880074 4.963736 4.285170 8.994920 7.698631 2.540305 0.000000 3.755865 2.845009 9.175732 3.706875 7.797223 5.004798 6.911975 7.423228 5.509091 6.133644 1.416522 2.494518 9.786420 10.168636 0.000000 3.681216 3.718451 8.573403 2.943200 7.180514 4.340310 6.684504 6.423709 5.363408 5.029390 1.424107 2.592900 9.483755 9.291849 2.438041 0.000000 1.400140 5.089256 10.851774 5.147770 9.450003 6.572018 8.797612 8.780726 7.411576 7.388237 2.844950 4.348071 11.660580 11.646048 2.440449 2.443929 0.000000 2.497170 4.246878 10.496565 4.896664 9.106060 6.265060 8.280406 8.628549 6.875631 7.287518 2.465352 3.810875 11.159170 11.430168 1.408677 2.827845 1.418611 0.000000 2.381180 4.873932 9.965507 4.336699 8.574894 5.738494 8.084861 7.773812 6.753114 6.373635 2.461846 3.869953 10.887869 10.647138 2.817933 1.404768 1.418605 2.456836 0.000000 1.466314 7.130503 13.228041 7.535792 11.827323 8.951873 11.096606 11.201212 9.695257 9.812565 5.150172 6.608433 13.974281 14.060258 4.299436 4.895154 2.452768 2.891849 3.725851 0.000000 10.889617 4.673855 2.723911 4.653969 2.194141 3.427212 1.093615 3.442968 2.147741 3.897684 6.648946 5.146360 2.531442 4.182951 7.456931 7.497342 9.492738 8.854163 8.883340 11.716429 0.000000 10.692779 6.408471 2.728554 4.590746 2.198588 3.440169 3.445172 1.093348 3.920958 2.154212 7.001231 5.914050 4.188197 2.536821 8.284654 7.072336 9.459070 9.424816 8.366241 11.887356 4.368722 0.000000 8.509155 2.199650 4.645211 2.752340 3.468729 2.170880 2.176247 3.919441 1.091473 3.426962 4.289165 2.797617 4.920444 5.938074 5.000118 5.305736 7.110044 6.400848 6.638596 9.273568 2.475384 5.012308 0.000000 8.272084 4.896781 4.628551 2.648516 3.452666 2.184324 3.903102 2.160889 3.438902 1.098754 4.824482 4.039103 5.921566 4.905781 6.171769 4.701611 7.079253 7.178188 5.946658 9.502388 4.996432 2.457915 4.339844 0.000000 6.130072 3.224724 6.167875 1.021749 4.790667 2.074153 4.525048 3.942316 3.381780 2.539230 2.535402 2.061976 7.188489 6.821322 3.897903 2.524676 4.862028 4.881015 3.858881 7.289321 5.482695 4.602829 3.752470 2.302073 0.000000 12.937845 6.841538 2.142939 6.552152 2.813733 5.199068 2.862966 4.167474 4.191070 5.163135 8.715782 7.229492 1.109624 3.290533 9.553328 9.486929 11.548788 10.943213 10.880297 13.792470 2.321104 4.673086 4.686405 6.174902 7.233373 0.000000 12.936384 6.895414 2.144971 6.576046 2.829247 5.223160 2.883686 4.184797 4.215399 5.184609 8.731950 7.259898 1.109931 3.279920 9.649408 9.411129 11.555753 11.026091 10.811420 13.848831 2.337860 4.686983 4.713369 6.195923 7.262619 1.792648 0.000000 14.089155 8.195987 2.107246 7.604865 3.390269 6.187000 3.966881 4.577070 5.372626 5.830687 9.904448 8.447472 1.101671 2.578345 10.874082 10.509039 12.717796 12.241875 11.911629 15.046079 3.619873 4.742556 6.022015 6.734126 8.169267 1.786802 1.787538 0.000000 12.768674 7.985738 2.143125 6.513445 2.814517 5.207101 4.168408 2.861904 5.180246 4.192874 8.941704 7.724111 3.291334 1.110015 10.191868 9.096730 11.506782 11.402983 10.423390 13.949398 4.669134 2.325891 6.192734 4.674229 6.690672 4.174612 3.764792 3.368692 0.000000 12.828165 7.987878 2.145299 6.543374 2.832080 5.234107 4.187135 2.884999 5.203379 4.219532 8.981161 7.748320 3.280407 1.110346 10.155480 9.231918 11.557203 11.378832 10.552324 13.951183 4.683479 2.344369 6.213418 4.701112 6.715061 3.764395 4.164493 3.338286 1.793345 0.000000 14.015573 8.752873 2.106887 7.586678 3.390512 6.190878 4.577858 3.965700 5.842518 5.369600 10.023304 8.691006 2.578486 1.101631 11.166794 10.361563 12.706140 12.451708 11.724950 15.113940 4.737125 3.625099 6.750505 6.007316 7.899799 3.368443 3.338381 2.139728 1.786408 1.787015 0.000000 4.668893 2.478587 9.062587 3.983684 7.728548 5.100111 6.697791 7.546629 5.330412 6.359518 2.155543 2.639532 9.523710 10.163796 1.094900 3.420688 3.440734 2.182207 3.912449 4.975977 7.102362 8.485191 4.648734 6.570023 4.407704 9.195638 9.360450 10.619835 10.284068 10.186476 11.110768 0.000000 4.529491 4.088000 8.009311 2.693652 6.647109 3.941973 6.337721 5.756069 5.123678 4.377765 2.201733 2.860454 9.024736 8.605860 3.444260 1.097255 3.424174 3.923789 2.148760 5.842145 7.237782 6.303466 5.273899 3.913694 2.028927 9.136070 8.976355 10.006640 8.319007 8.547532 9.687025 4.340280 0.000000 2.791068 4.879808 11.331419 5.839217 9.956223 7.162462 9.047926 9.561342 7.650719 8.248301 3.447788 4.661688 11.911617 12.322372 2.167171 3.921626 2.194658 1.093908 3.455849 2.591375 9.539324 10.391432 7.072381 8.192464 5.899693 11.629082 11.760522 13.002709 12.344625 12.274829 13.323154 2.507101 5.017521 0.000000 2.558854 5.850483 10.486757 5.026373 9.120806 6.368249 8.765497 8.198529 7.489458 6.813868 3.461070 4.773393 11.496883 11.049784 3.911582 2.185397 2.166837 3.438170 1.094036 4.022085 9.622926 8.677195 7.482090 6.240571 4.390195 11.562663 11.439023 12.486846 10.740000 10.929144 12.138984 5.006097 2.489235 4.349396 0.000000 2.133622 6.962819 13.277724 7.644138 11.885035 9.032937 11.058335 11.362767 9.653205 9.997958 5.202290 6.592963 13.937268 14.188002 4.224769 5.121931 2.775844 2.878756 4.090070 1.107031 11.603258 12.112496 9.136753 9.785191 7.521014 13.754541 13.730603 15.023341 14.079298 14.159451 15.218604 4.768845 6.103083 2.388346 4.508884 0.000000 2.133856 7.053583 13.182898 7.549781 11.790973 8.941860 11.036725 11.199511 9.643541 9.827350 5.202699 6.595760 13.900215 14.036518 4.225876 5.130615 2.778105 2.877926 4.100918 1.107106 11.632668 11.901894 9.198691 9.550953 7.340899 13.637964 13.833775 14.971020 14.007486 13.871633 15.081156 4.774146 6.129049 2.383770 4.530650 1.809990 0.000000 2.048802 8.187561 14.171765 8.467319 12.769886 9.891459 12.090500 12.080687 10.694568 10.681590 6.127681 7.610025 14.962531 14.953383 5.364550 5.714281 3.326997 3.963452 4.429569 1.099643 12.740684 12.718069 10.311271 10.298959 8.144004 14.807656 14.844231 16.026258 14.802671 14.824225 16.019226 6.071561 6.577860 3.685367 4.484333 1.804835 1.804866 0.000000 C16H18N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:13,14,20,15,16,9,10,7,8,18,19,11,6,5,17,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;;s2s4s11;s3;s3;s11;s11;s1;s15s17;s16s17;s1;s7;s8;s9;s10;s4;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5325108 0.0983504 0.0929273 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= 12246 NPrTT= 62602 LenC2= 9613 LenP2D= 30599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.08D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 219 219 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.968074251633 -879.066081612802 -0.098007361168 -879.110378328558 -0.044296715756 -878.740677829997 0.369700498561 -879.275655592391 -0.534977762395 -879.299477781298 -0.023822188907 -879.302698206793 -0.003220425495 -879.302804149633 -0.000105942840 -879.302829608174 -0.000025458541 -879.302834205635 -0.000004597460 -879.302811476412 0.000022729222 -879.302811585807 -0.000000109394 -879.302811811316 -0.000000225509 -879.302811903565 -0.000000092249 -879.302811918170 -0.000000014606 -879.302811919144 -0.000000000973 -879.302811919210 -0.000000000067 -879.302811919223 -0.000000000012 -879.302811919191 0.000000000032 -879.302811919 19 8.749224830183e+02 -4.808109158526e+03 1.674073627381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729847. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.16D+03 2.44D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.57D+02 3.59D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.13D+00 1.07D-01. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.45D-04 2.80D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 9.53D-08 2.21D-05. 13 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.21D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.59D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.930 -5.487 184.113 -2.611 2.292 95.117 685.286 -13.599 416.912 -4.321 6.164 148.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2561.200S Fri Jan 5 17:58:41 2018 -18.79937 -18.72080 -14.03142 -14.01643 -9.99297 -9.97194 -9.95556 -9.93608 -9.93417 -9.92822 -9.92670 -9.91878 -9.91482 -9.91137 -9.90996 -9.90886 -9.90051 -9.89440 -9.88948 -9.88690 -0.97498 -0.93400 -0.86167 -0.84933 -0.78225 -0.75462 -0.70010 -0.68637 -0.67446 -0.67050 -0.65315 -0.64243 -0.60515 -0.56382 -0.55826 -0.55091 -0.52655 -0.50461 -0.49330 -0.47778 -0.46543 -0.45070 -0.42844 -0.42605 -0.41785 -0.41063 -0.40661 -0.39489 -0.38087 -0.37796 -0.37349 -0.36929 -0.36906 -0.36178 -0.35790 -0.35564 -0.34136 -0.33896 -0.33797 -0.32564 -0.31885 -0.31539 -0.29049 -0.28392 -0.28273 -0.26430 -0.23429 -0.21536 -0.21282 -0.20075 -0.19065 -0.14833 -0.06242 -0.04388 -0.02648 -0.00521 0.03138 0.03763 0.05888 0.07369 0.08335 0.08821 0.09468 0.09771 0.10200 0.10879 0.12415 0.13410 0.13792 0.14300 0.14432 0.15051 0.15616 0.15908 0.16445 0.16736 0.16936 0.17280 0.18472 0.18575 0.18910 0.20115 0.21023 0.21682 0.21828 0.22215 0.22688 0.23353 0.23950 0.25888 0.26756 0.26870 0.28040 0.28879 0.29086 0.29287 0.29921 0.31182 0.31476 0.32161 0.32803 0.32952 0.33291 0.33844 0.34396 0.35030 0.35419 0.35847 0.36390 0.36883 0.37150 0.37561 0.38344 0.38573 0.39359 0.39872 0.40650 0.41236 0.41572 0.41729 0.42457 0.42782 0.43095 0.43690 0.44735 0.46022 0.46227 0.46679 0.47746 0.48999 0.50228 0.51372 0.51956 0.53061 0.54396 0.57839 0.59597 0.59780 0.61686 0.62334 0.63611 0.64888 0.65390 0.65817 0.67519 0.67846 0.70086 0.73233 0.75357 0.76231 0.76705 0.78365 0.79247 0.81878 0.84378 0.85439 0.87860 0.88263 0.89668 0.91350 0.93040 0.93817 0.95536 0.96505 0.97699 0.99251 1.01011 1.01719 1.03048 1.03551 1.04195 1.04593 1.05546 1.06717 1.07729 1.08944 1.09987 1.11268 1.13048 1.14263 1.15570 1.17115 1.18447 1.23110 1.23826 1.29215 1.30180 1.33362 1.35373 1.39736 1.41700 1.46617 1.49426 1.57900 1.74299 1.77316 22.26938 22.33000 22.50305 22.50819 22.52865 22.56807 22.57225 22.57842 22.58930 22.59459 22.64473 22.66849 22.71420 22.74468 22.78002 22.79709 31.51545 31.56767 41.54977 41.58162 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 O O 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 H H H H H H H H -0.262852 -0.285295 -0.154590 -0.474100 0.416876 0.509662 -0.347599 -0.335057 -0.368858 -0.495254 0.253145 0.124777 -0.646852 -0.647507 -0.354751 -0.323658 0.332213 -0.353567 -0.371522 -0.537343 0.235845 0.234906 0.305528 0.211277 0.303320 0.233611 0.232686 0.214229 0.230556 0.229949 0.216059 0.273538 0.210196 0.243578 0.251522 0.224992 0.223980 0.246364 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 O O N N C C C C C C C C C C C C C C C C -0.262852 -0.285295 -0.154590 -0.170780 0.416876 0.509662 -0.111754 -0.100152 -0.063330 -0.283977 0.253145 0.124777 0.033674 0.029056 -0.081213 -0.113463 0.332213 -0.109989 -0.120000 0.157993 0.00000 3.33802176e-01 -8.84201403e-01 2.83958337e-01 4.28930355e+02 -5.48664852e+00 1.84112856e+02 -2.61052755e+00 2.29184476e+00 9.51170108e+01 -7.7021 -5.8743 -1.2333 -0.0011 -0.0009 -0.0004 21.5677 24.7075 45.7931 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 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|A|A|A|A|A|A 21.5620 24.7002 45.7898 62.9660 72.7649 85.1671 86.3075 118.2568 136.5602 160.0554 178.3278 204.9857 218.1919 228.1043 238.0236 296.1000 308.7392 332.0374 370.5050 388.2519 413.4627 417.0351 418.5757 471.8765 491.8863 509.7071 524.5605 535.7129 588.9666 621.2918 631.3672 635.0976 676.6708 708.5770 723.6697 750.8388 767.2154 796.2084 815.8204 823.8624 828.1266 839.8513 868.1702 920.1578 944.0058 948.3191 977.1048 979.2483 985.2511 993.4581 1000.2264 1056.3976 1090.1029 1108.7420 1110.8623 1111.9476 1115.6820 1134.7617 1157.4578 1165.1542 1176.1410 1200.8843 1234.9398 1249.8868 1261.1266 1265.6644 1304.1231 1322.0994 1358.1658 1371.6481 1378.9254 1421.2916 1424.7224 1435.5327 1439.0118 1457.9061 1462.9425 1467.1263 1471.9469 1473.3981 1487.8476 1496.1766 1506.4004 1509.7315 1525.7898 1561.0630 1580.6532 1597.5320 1620.5725 1640.5623 2929.7480 2939.2283 2963.7063 2991.3190 2997.1023 3053.5347 3090.7310 3100.9636 3102.9591 3114.2981 3128.1924 3149.8674 3159.4102 3165.3351 3166.5475 3170.2013 3191.2149 3535.4758 4.2328 3.6596 4.5182 4.4497 2.8203 2.8041 3.0634 2.6446 3.8701 3.3552 4.1173 1.1158 1.4381 3.4952 1.6844 3.9364 4.5392 6.7244 5.2244 4.6893 2.9504 3.2691 3.6858 3.6769 3.5879 3.3187 2.3049 3.6600 5.7080 1.6023 3.0176 6.8345 4.2042 4.8235 3.5154 4.2472 6.0389 1.3939 1.5256 3.1640 1.5969 1.8598 6.5711 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