Gaussian 09 GINC-KIMIK2070 CBGUSER 000294876 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:16,15,20,21,13,14,18,22,12,17,19,9,8,10,6,11,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2C3C3C3C3C3C3C3C3CC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s5;s8;s9s10;s2;s6;s7;s8;s9;s1s12;s10;s3s11;s13;s14s20;s3s18;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17214.inp" -scrdir="/scratch/" chk=000294876.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 000294876 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 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 22 17 40 4 7 12 19 22 5 8 6 9 7 13 14 10 15 11 16 11 18 19 17 23 24 20 25 21 26 27 28 29 30 31 32 33 34 22 35 36 21 37 38 39 1.4299 0.9777 1.4337 1.432 1.4729 1.3284 1.3882 1.4631 1.3847 1.4612 1.3772 1.4335 1.391 1.3953 1.4358 1.4937 1.4358 1.4919 1.4242 1.4352 1.4406 1.5419 1.1155 1.1191 1.3998 1.093 1.3991 1.0858 1.1023 1.1011 1.0989 1.1005 1.1034 1.1003 1.1035 1.1081 1.3746 1.0879 1.0984 1.4012 1.0882 1.09 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 7 19 2 2 5 4 4 6 5 5 7 2 2 6 4 4 10 5 5 11 8 8 11 9 9 10 2 2 2 17 17 23 6 6 20 7 7 21 8 8 8 27 27 28 9 9 9 30 30 31 1 1 1 12 12 33 10 10 22 3 3 11 13 13 21 14 14 20 3 3 18 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 7 12 12 22 5 8 8 6 9 9 7 13 13 6 14 14 10 15 15 11 16 16 11 18 18 10 19 19 17 23 24 23 24 24 20 25 25 21 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 22 35 35 11 36 36 21 37 37 20 38 38 18 39 39 110.7347 107.7994 124.0728 119.9251 117.8955 108.2158 129.9211 121.7078 106.9435 120.977 132.0791 107.3572 133.3781 119.2646 109.383 128.778 121.7611 117.3504 123.6198 119.0262 118.0631 122.3615 119.5753 120.9984 121.5592 117.4421 120.8418 121.5986 117.5596 112.5066 109.0853 108.9123 109.753 110.6401 105.7053 119.1519 120.1071 120.741 117.5622 121.5785 120.8583 112.7748 111.2978 111.1861 105.6487 107.9836 107.6523 111.3692 112.9022 111.4223 106.4265 107.8766 106.5237 109.0162 110.5558 103.2248 112.2916 111.9411 109.4443 120.2993 119.427 120.2736 124.1168 116.1438 119.7393 120.9155 119.54 119.5446 121.341 119.2038 119.4552 122.6859 114.695 122.619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 40 40 40 7 7 12 12 4 4 12 12 4 4 4 7 7 7 22 22 19 19 2 2 8 8 2 2 5 5 4 4 9 9 4 4 6 6 5 5 13 13 5 5 7 7 2 2 6 6 4 4 15 15 4 4 4 10 10 10 5 5 16 16 5 5 5 11 11 11 8 8 18 18 8 8 11 11 9 9 10 10 2 2 2 23 23 23 24 24 24 6 6 25 25 7 7 26 26 10 10 35 35 13 13 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 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 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 17 17 17 4 4 4 4 7 7 7 7 12 12 12 12 12 12 19 19 22 22 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 11 11 11 11 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 12 33 34 5 8 5 8 6 14 6 14 17 23 24 17 23 24 11 36 18 39 6 9 6 9 10 15 10 15 7 13 7 13 11 16 11 16 2 14 2 14 20 25 20 25 21 26 21 26 11 18 11 18 27 28 29 27 28 29 10 19 10 19 30 31 32 30 31 32 9 19 9 19 22 35 22 35 3 36 3 36 1 33 34 1 33 34 1 33 34 21 37 21 37 20 38 20 38 3 39 3 39 14 38 14 38 73.8858 -50.0138 -166.9718 -5.2009 179.3573 -153.3782 31.1801 5.6222 -177.5914 155.3599 -27.8537 68.4353 -169.5275 -54.6094 -76.1645 45.8727 160.7908 0.0651 179.9569 0.062 -179.9059 2.8713 -176.961 178.7629 -1.0694 177.5728 -1.7227 2.6637 -176.6319 0.5499 -179.5672 -179.6438 0.2391 -1.0945 179.0076 179.1216 -0.7763 -3.8017 179.1445 176.2959 -0.758 -179.3751 0.6129 0.4968 -179.5152 -175.8727 3.7733 0.5616 -179.7924 -2.1795 177.604 177.1497 -3.0669 17.6768 136.2096 -103.7799 -161.6077 -43.0749 76.9356 1.5558 -178.4525 -178.5434 1.4484 -120.9437 -1.2774 118.5516 59.1598 178.8261 -61.3448 0.0873 -179.9048 -179.7048 0.3031 -179.9855 -0.0779 -0.1947 179.7129 179.7555 -0.1326 -0.2525 179.8594 177.7869 -59.3472 64.2269 56.1286 178.9945 -57.4313 -60.1414 62.7245 -173.7013 -0.0796 179.9289 179.9325 -0.059 -0.1286 179.8879 -179.7773 0.2392 0.0068 179.9722 -179.9 0.0654 -0.1122 179.8712 179.8792 -0.1373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12687 LenP2D= 40915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.00D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00146 0.00237 0.00707 0.01116 0.01259 0.01343 0.01414 0.01536 0.01570 0.01665 0.01705 0.01724 0.01792 0.01863 0.01918 0.01999 0.02023 0.02074 0.02089 0.02099 0.02136 0.02151 0.02154 0.02231 0.02316 0.02450 0.02578 0.03265 0.04412 0.04851 0.05369 0.05792 0.06828 0.06992 0.07359 0.07423 0.09635 0.11630 0.13195 0.14153 0.14608 0.15477 0.15713 0.15967 0.15984 0.16002 0.16011 0.16026 0.16068 0.16093 0.16129 0.16321 0.16539 0.16735 0.21776 0.21959 0.22075 0.22482 0.22702 0.23504 0.23748 0.24484 0.24875 0.24902 0.24995 0.25235 0.25555 0.26923 0.28427 0.29671 0.31576 0.32109 0.32390 0.32826 0.33235 0.33258 0.33321 0.33374 0.33660 0.33745 0.33822 0.34093 0.34238 0.34367 0.34406 0.34522 0.34827 0.35008 0.35178 0.35310 0.35753 0.36424 0.37335 0.37720 0.38126 0.39422 0.39993 0.40528 0.41497 0.42175 0.43467 0.44279 0.45508 0.45687 0.46478 0.46587 0.48658 0.48938 0.50998 0.51864 0.54702 0.57274 0.84643 RFO step: Lambda=-7.95623420D-08. 1 2 0.00062166 0.00000024 0.00000053 0.00000050 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 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 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77350 1.87127 2.68148 2.67043 2.77634 2.54506 2.61748 2.75815 2.66146 2.76841 2.65609 2.70895 2.67834 2.66543 2.72255 2.87604 2.72213 2.86790 2.76022 2.71974 2.72298 2.92864 2.08966 2.08187 2.66881 2.06360 2.66903 2.06851 2.09369 2.08374 2.08001 2.07657 2.09163 2.08986 2.09766 2.08196 2.63193 2.06574 2.06852 2.68171 2.06941 2.07040 2.06991 1.91472 1.90335 2.26185 2.11144 2.03438 1.87923 2.26935 2.13450 1.87083 2.12131 2.29105 1.86080 2.35053 2.07174 1.91025 2.23737 2.13545 2.03013 2.16596 2.08672 2.05049 2.08987 2.14281 2.12438 2.12826 2.03053 2.10188 2.13613 2.04518 1.97803 1.89524 1.91567 1.87995 1.93154 1.85887 2.08446 2.11590 2.08281 2.05472 2.12928 2.09917 1.96661 1.93139 1.95283 1.86778 1.88791 1.85165 1.97796 1.93631 1.92875 1.87437 1.87125 1.87058 1.93470 1.94996 1.82986 1.93788 1.92217 1.88565 2.10928 2.10498 2.06872 2.19056 2.00025 2.09234 2.10803 2.08831 2.08685 2.11197 2.08287 2.08834 2.15640 2.01375 2.11301 1.25251 -0.91891 -2.95699 -0.02415 3.10155 2.99331 -0.16417 0.01541 3.14040 -3.01467 0.11032 1.76904 -2.42590 -0.40026 -1.50948 0.57877 2.60441 0.00104 -3.13137 -0.00447 3.13122 0.02357 -3.11877 -3.10363 0.03721 3.07297 -0.09851 -0.08654 3.02517 -0.01422 -3.13772 3.12823 0.00473 0.03407 -3.11299 -3.10848 0.02765 -0.00038 -3.12653 3.12654 0.00039 3.12316 -0.01353 0.00133 -3.13535 -3.12423 0.02449 -0.00116 -3.13563 0.06840 -3.06691 -3.04475 0.10313 1.63364 -2.55915 -0.49823 -1.53875 0.55165 2.61257 -0.05093 3.09349 3.09631 -0.04246 3.07680 -1.09619 0.97612 -0.07056 2.03963 -2.17124 -0.00059 3.13832 3.13504 -0.00923 -3.14114 0.02245 0.00642 -3.11318 -3.13841 -0.00644 0.00592 3.13789 2.98747 -1.11743 0.97043 0.89051 3.06879 -1.12654 -1.13506 1.04322 3.13108 -0.00228 3.13885 3.13450 -0.00755 0.00022 -3.13810 3.13482 -0.00350 0.00059 -3.13477 3.12064 -0.01473 0.00151 3.13981 -3.13963 -0.00133 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00007 0.00009 0.00000 0.00007 -0.00006 -0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00002 -0.00014 -0.00004 -0.00016 0.00012 -0.00004 0.00017 0.00002 -0.00002 -0.00001 -0.00010 -0.00009 -0.00014 -0.00003 0.00005 0.00015 -0.00017 -0.00008 -0.00005 0.00005 -0.00046 -0.00043 -0.00038 -0.00060 -0.00056 -0.00052 -0.00004 0.00017 0.00008 0.00029 -0.00074 -0.00069 -0.00059 -0.00086 -0.00081 -0.00072 0.00014 -0.00006 0.00005 -0.00015 -0.00002 -0.00013 0.00007 -0.00004 -0.00008 0.00026 0.00013 0.00046 0.00014 0.00019 0.00006 0.00019 0.00025 0.00011 0.00016 0.00021 0.00008 0.00011 0.00012 0.00010 0.00012 -0.00004 -0.00004 -0.00014 -0.00015 0.00005 0.00010 0.00016 0.00021 -0.00004 -0.00003 -0.00005 -0.00005 -0.00010 0.00001 0.00002 0.00003 0.00006 -0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00000 -0.00002 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00007 0.00004 -0.00007 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00005 -0.00005 0.00001 0.00001 0.00004 -0.00008 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00014 0.00015 -0.00001 0.00014 -0.00013 -0.00003 0.00004 -0.00001 0.00007 -0.00009 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00007 0.00005 0.00002 0.00006 -0.00008 0.00002 0.00003 -0.00006 0.00001 0.00013 -0.00013 0.00008 -0.00007 -0.00001 -0.00014 -0.00003 0.00011 -0.00013 0.00006 0.00014 0.00002 0.00007 0.00009 -0.00005 -0.00005 -0.00008 0.00000 -0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00014 -0.00015 -0.00014 0.00020 0.00025 -0.00071 -0.00066 -0.00029 0.00000 0.00054 0.00083 0.00044 0.00043 0.00050 -0.00057 -0.00058 -0.00051 0.00005 -0.00054 -0.00045 -0.00037 -0.00005 -0.00028 -0.00009 -0.00032 0.00042 0.00042 0.00047 0.00048 -0.00012 -0.00017 0.00014 0.00010 -0.00015 -0.00031 -0.00044 -0.00060 0.00025 -0.00002 0.00029 0.00002 -0.00009 -0.00004 -0.00013 -0.00009 -0.00024 -0.00021 0.00009 0.00011 -0.00019 -0.00015 -0.00018 -0.00015 -0.00112 -0.00093 -0.00094 -0.00112 -0.00093 -0.00094 0.00043 0.00084 0.00059 0.00100 0.00019 -0.00009 0.00014 0.00003 -0.00025 -0.00003 -0.00027 -0.00066 -0.00030 -0.00070 0.00032 0.00017 0.00035 0.00020 0.00013 0.00075 0.00053 0.00115 0.00011 0.00018 0.00002 0.00009 0.00016 0.00000 0.00009 0.00016 0.00000 0.00015 0.00013 0.00010 0.00009 -0.00007 -0.00008 -0.00010 -0.00011 0.00024 0.00016 0.00039 0.00031 -0.00004 -0.00003 -0.00003 -0.00002 2.77340 1.87128 2.68150 2.67046 2.77640 2.54502 2.61754 2.75815 2.66146 2.76840 2.65608 2.70892 2.67835 2.66543 2.72255 2.87600 2.72207 2.86790 2.76020 2.71978 2.72300 2.92867 2.08966 2.08187 2.66879 2.06362 2.66903 2.06851 2.09369 2.08368 2.08007 2.07660 2.09156 2.08983 2.09767 2.08197 2.63189 2.06572 2.06855 2.68172 2.06941 2.07040 2.06991 1.91480 1.90329 2.26180 2.11144 2.03439 1.87927 2.26928 2.13454 1.87081 2.12129 2.29108 1.86080 2.35054 2.07172 1.91028 2.23734 2.13545 2.03012 2.16582 2.08687 2.05048 2.09001 2.14268 2.12435 2.12830 2.03052 2.10194 2.13604 2.04519 1.97806 1.89526 1.91567 1.87992 1.93147 1.85892 2.08448 2.11596 2.08274 2.05474 2.12931 2.09911 1.96662 1.93152 1.95269 1.86786 1.88784 1.85163 1.97782 1.93628 1.92885 1.87425 1.87130 1.87072 1.93472 1.95003 1.82995 1.93784 1.92212 1.88557 2.10928 2.10497 2.06874 2.19054 2.00031 2.09230 2.10803 2.08827 2.08689 2.11194 2.08286 2.08838 2.15640 2.01376 2.11301 1.25237 -0.91907 -2.95713 -0.02395 3.10180 2.99260 -0.16483 0.01512 3.14040 -3.01414 0.11115 1.76948 -2.42546 -0.39975 -1.51005 0.57819 2.60390 0.00109 -3.13191 -0.00492 3.13084 0.02352 -3.11905 -3.10372 0.03689 3.07339 -0.09809 -0.08606 3.02565 -0.01434 -3.13788 3.12837 0.00483 0.03392 -3.11329 -3.10892 0.02705 -0.00013 -3.12655 3.12683 0.00041 3.12307 -0.01357 0.00120 -3.13544 -3.12446 0.02428 -0.00108 -3.13552 0.06821 -3.06705 -3.04493 0.10299 1.63252 -2.56008 -0.49917 -1.53987 0.55072 2.61163 -0.05050 3.09433 3.09690 -0.04145 3.07699 -1.09628 0.97626 -0.07054 2.03938 -2.17126 -0.00086 3.13765 3.13474 -0.00993 -3.14082 0.02261 0.00678 -3.11298 -3.13828 -0.00569 0.00645 3.13904 2.98759 -1.11725 0.97045 0.89060 3.06895 -1.12654 -1.13497 1.04338 3.13108 -0.00213 3.13899 3.13460 -0.00746 0.00014 -3.13818 3.13472 -0.00360 0.00083 -3.13461 3.12103 -0.01442 0.00147 3.13978 -3.13965 -0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.004008 0.000622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.290585e-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 R40 R41 R42 R43 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 22 17 40 4 7 12 19 22 5 8 6 9 7 13 14 10 15 11 16 11 18 19 17 23 24 20 25 21 26 27 28 29 30 31 32 33 34 22 35 36 21 37 38 39 1.4677 0.9902 1.419 1.4131 1.4692 1.3468 1.3851 1.4596 1.4084 1.465 1.4055 1.4335 1.4173 1.4105 1.4407 1.5219 1.4405 1.5176 1.4606 1.4392 1.4409 1.5498 1.1058 1.1017 1.4123 1.092 1.4124 1.0946 1.1079 1.1027 1.1007 1.0989 1.1068 1.1059 1.11 1.1017 1.3928 1.0931 1.0946 1.4191 1.0951 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 7 19 2 2 5 4 4 6 5 5 7 2 2 6 4 4 10 5 5 11 8 8 11 9 9 10 2 2 2 17 17 23 6 6 20 7 7 21 8 8 8 27 27 28 9 9 9 30 30 31 1 1 1 12 12 33 10 10 22 3 3 11 13 13 21 14 14 20 3 3 18 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 7 12 12 22 5 8 8 6 9 9 7 13 13 6 14 14 10 15 15 11 16 16 11 18 18 10 19 19 17 23 24 23 24 24 20 25 25 21 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 22 35 35 11 36 36 21 37 37 20 38 38 18 39 39 109.7054 109.0538 129.5946 120.9764 116.5615 107.6719 130.0243 122.2976 107.1904 121.5419 131.2677 106.6157 134.6753 118.7017 109.449 128.1917 122.3524 116.3176 124.1003 119.5602 117.4846 119.7407 122.774 121.7181 121.9402 116.3408 120.4286 122.3912 117.1799 113.3328 108.5895 109.7596 107.7132 110.6689 106.5056 119.4308 121.2323 119.3364 117.7268 121.9985 120.2735 112.6784 110.6604 111.8887 107.0161 108.1692 106.0916 113.3285 110.9421 110.509 107.3936 107.2146 107.1766 110.8499 111.7247 104.8431 111.0324 110.1325 108.0398 120.853 120.6065 118.5289 125.5097 114.6058 119.8824 120.7814 119.6511 119.5675 121.0068 119.3399 119.653 123.5529 115.3796 121.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 40 40 40 7 7 12 12 4 4 12 12 4 4 4 7 7 7 22 22 19 19 2 2 8 8 2 2 5 5 4 4 9 9 4 4 6 6 5 5 13 13 5 5 7 7 2 2 6 6 4 4 15 15 4 4 4 10 10 10 5 5 16 16 5 5 5 11 11 11 8 8 18 18 8 8 11 11 9 9 10 10 2 2 2 23 23 23 24 24 24 6 6 25 25 7 7 26 26 10 10 35 35 13 13 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 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 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 17 17 17 4 4 4 4 7 7 7 7 12 12 12 12 12 12 19 19 22 22 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 11 11 11 11 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 12 33 34 5 8 5 8 6 14 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175.8285 -64.5457 -65.0342 59.772 179.3978 -0.1306 179.8431 179.5938 -0.4325 0.0124 -179.7996 179.6117 -0.2003 0.0338 -179.6093 178.7993 -0.8438 0.0863 179.8978 -179.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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8.137620 2.782486 2.036871 3.624265 6.146714 6.685717 6.706839 5.665056 7.073141 0.000000 9.768892 6.282657 2.059046 4.949552 4.160119 5.341395 6.476128 4.722996 2.770896 3.478007 2.201396 7.550857 5.834595 7.784433 6.031488 2.684611 8.423129 3.851091 1.094614 7.245161 8.099677 3.294986 8.229550 7.500803 5.342408 8.671458 6.513964 6.066775 6.825468 1.921477 3.342072 3.482330 8.069247 8.665320 4.940879 0.000000 7.955771 5.293384 9.283914 5.758562 4.808994 3.435688 3.894856 7.132628 5.535449 7.635983 6.957594 6.303201 2.173461 3.449488 8.282057 5.145215 6.896674 9.067111 7.966150 1.095083 2.178697 9.748651 6.066772 7.194608 2.489055 4.349541 8.756330 9.124298 8.119105 6.119529 4.702718 4.641979 7.431470 6.247403 9.747843 7.815207 0.000000 6.241030 4.691841 10.252381 5.711743 5.360295 3.930517 3.412374 7.098539 6.525410 8.017904 7.782382 5.151935 3.448547 2.170634 7.865860 6.683566 5.518725 9.429642 9.044971 2.180058 1.095610 10.394592 4.632145 6.152909 4.338836 2.501071 8.235592 8.813469 7.433458 7.764891 6.371857 6.300905 6.310493 4.765724 9.865376 9.175572 2.501517 0.000000 9.581066 7.210035 2.102114 5.873544 6.148854 7.613265 8.131013 4.685707 5.337925 3.463264 3.898436 7.878044 8.673944 9.533301 4.995787 6.255777 8.562949 2.171184 3.294037 9.994647 10.373060 1.095348 8.763683 7.321856 8.607921 10.070560 5.187819 4.422684 6.006542 5.902954 6.925054 7.004915 7.928259 9.231070 2.480221 4.154515 10.842919 11.452182 0.000000 0.990232 4.145130 9.430927 5.053032 6.361266 6.388879 5.124923 5.166624 7.543467 6.573727 7.634369 2.767476 7.566060 5.285437 4.266288 8.875666 2.028474 7.221099 8.974567 7.672640 6.660197 8.612624 3.042038 2.674788 8.540614 4.602738 4.276477 4.923692 3.310738 9.726552 9.157629 8.976003 2.379263 2.880501 6.789268 9.833265 8.706783 7.087105 9.240043 0.000000 0.4156247 0.2180534 0.1450593 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= 248 248 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12587 LenP2D= 40467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.18D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -918.004573904755 -918.076835841077 -0.072261936322 -918.247012392428 -0.170176551351 -917.697409804567 0.549602587861 -918.265573760386 -0.568163955819 -918.325082194938 -0.059508434553 -918.325844298082 -0.000762103144 -918.325876799354 -0.000032501272 -918.325888119283 -0.000011319929 -918.326026141960 -0.000138022677 -918.326032836639 -0.000006694679 -918.326029755358 0.000003081281 -918.326033437877 -0.000003682519 -918.326033525102 -0.000000087224 -918.326033526239 -0.000000001138 -918.326033526451 -0.000000000212 -918.326033526501 -0.000000000050 -918.326033526514 -0.000000000013 -918.326033527 18 9.144711373562e+02 -5.576911959684e+03 2.023305372752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. 9.51229510e-01 -7.33873177e-01 3.46890121e-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 8 7 7 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 0.016833914 -0.018567403 -0.006133990 -0.001659673 0.006370558 -0.012636749 -0.018006163 -0.004447553 -0.001473814 0.014424280 0.013554817 0.004627090 0.015329400 -0.013594343 0.004776959 -0.006796597 -0.015397112 0.002476395 -0.017492313 -0.004667249 0.005624797 -0.005936647 -0.001751046 0.000677970 -0.013080056 0.001684657 -0.001611929 0.002010889 -0.012968322 0.001498718 -0.002805765 0.014710871 -0.004062755 0.001842059 -0.000590392 0.012924117 -0.000275331 0.013364865 -0.003024746 0.000876943 -0.008084628 0.001479946 0.000863644 -0.011399468 0.009944631 0.005319759 0.015457811 -0.002018714 0.003504564 0.008757464 -0.001208647 0.010611537 -0.006492813 0.003247435 0.012386697 0.005763331 0.000715473 0.002037196 0.011677724 -0.001880045 0.011842922 -0.000172396 0.000287530 -0.012022881 0.009741538 -0.003632582 -0.005572143 0.000940802 -0.005119201 0.012831852 0.006223775 -0.008444857 0.007400650 0.000794769 0.000304649 0.004173214 -0.004132659 0.001452604 -0.008308369 0.000660412 -0.000487554 -0.002004747 -0.001065652 0.000286847 -0.001437524 -0.005767016 -0.003748036 -0.003594663 0.001998666 0.001058341 -0.008261441 -0.003199661 -0.000359101 -0.003010079 0.001554239 -0.002966331 -0.004518391 0.005337163 0.000470311 -0.005751629 0.003462415 0.003841878 -0.002129636 -0.003415880 -0.000038728 -0.000362325 -0.001803594 0.000314412 0.002254708 0.004219291 -0.000571711 0.003820971 0.000433817 0.000230639 0.000675498 -0.001212925 0.000290777 -0.006014327 -0.007978870 0.002887972 0.018567403 0.007188536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.342679595807 -918.342708781109 -0.000029185303 -918.342710185376 -0.000001404267 -918.342760765425 -0.000050580049 -918.342767278407 -0.000006512982 -918.342764417411 0.000002860997 -918.342767645991 -0.000003228580 -918.342767736655 -0.000000090665 -918.342767737038 -0.000000000383 -918.342767737102 -0.000000000064 -918.342767737138 -0.000000000036 -918.342767737103 0.000000000035 -918.342767737 12 9.137532945615e+02 -5.531024256308e+03 2.000758701922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779290 -14.055694 -13.988278 -9.963130 -9.956579 -9.954908 -9.950089 -9.930146 -9.927896 -9.926525 -9.925241 -9.924772 -9.919815 -9.919525 -9.918320 -9.913837 -9.913087 -9.912778 -9.908843 -9.907015 -9.906126 -9.898866 -0.946098 -0.913254 -0.854920 -0.789380 -0.780487 -0.741671 -0.729002 -0.699280 -0.689747 -0.669920 -0.665290 -0.658099 -0.608230 -0.606046 -0.584069 -0.573734 -0.547404 -0.536352 -0.513859 -0.497861 -0.478534 -0.472211 -0.455816 -0.449594 -0.434124 -0.423275 -0.416561 -0.407458 -0.402953 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0.51901 0.23638 0.51546 0.23862 0.50764 0.25381 0.51104 0.24755 0.51656 0.24724 0.51413 0.24803 0.50741 0.25261 0.50829 0.25133 0.51479 0.28262 0.51601 0.23995 0.51719 0.25697 0.52103 0.23003 0.51583 0.25819 0.51575 0.25764 0.51736 0.24477 0.49000 0.16973 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 O N N 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 -0.425188 -0.239310 0.009316 0.003135 0.058304 0.156606 0.209706 0.184550 0.132108 0.361700 0.185176 -0.459882 -0.338606 -0.375573 -0.860634 -0.852934 -0.334664 -0.328739 -0.549093 -0.287603 -0.235065 -0.393246 0.249419 0.253515 0.244612 0.245919 0.238544 0.241412 0.236199 0.237836 0.239979 0.240382 0.202589 0.244037 0.225835 0.248947 0.225971 0.226605 0.237868 0.340266 0.00000 1.03421924e+00 -8.14461893e-01 2.21553844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6287 -2.0702 0.5631 3.3931 -151.9001 -109.4376 -134.1800 13.4029 1.7147 -5.2463 -20.0608 22.4016 -2.3408 13.4029 1.7147 -5.2463 108.0628 14.0527 -10.8651 -33.6902 10.3823 6.0316 -3.1110 -0.5555 8.6833 -7.6285 -6773.9555 -2953.5334 -227.9660 678.1728 47.5234 233.1134 -56.7887 35.8357 39.3741 -1696.4614 -1139.8352 -608.4245 -37.3173 52.7677 13.3353 0 -918.3427677 4.095E-9 1.658E-5 -14.9147446,16.6550723,-1.7403278,9.9647146,1.2748285,-3.9005175 C01 [X(C19H18N2O1)] 1.0342192 -0.8144619 0.2215538 @ -0.000014560 0.000022653 -0.000003427 0.000003423 -0.000023518 -0.000059745 0.000015735 0.000030265 -0.000007254 -0.000014310 0.000024694 0.000008688 -0.000011123 -0.000013624 0.000029005 -0.000003114 -0.000016918 -0.000014592 -0.000024373 0.000035614 0.000023104 0.000010173 -0.000028865 0.000008440 0.000004036 -0.000006175 -0.000008100 -0.000002008 0.000018952 -0.000011837 0.000023740 0.000002420 0.000015764 0.000000678 -0.000004808 0.000032935 0.000010085 -0.000012829 -0.000010518 -0.000003654 -0.000002101 -0.000004043 -0.000012429 0.000007080 -0.000031435 0.000022637 0.000021664 0.000037686 0.000025566 -0.000042392 0.000023637 -0.000031698 0.000010729 0.000009977 -0.000016117 -0.000005803 0.000010874 -0.000013199 0.000009533 -0.000002880 0.000016922 -0.000007982 -0.000005788 0.000017382 -0.000040733 -0.000003831 0.000005840 0.000000445 0.000001015 -0.000008518 -0.000000281 -0.000001438 0.000014592 0.000010983 -0.000011582 0.000004179 0.000006537 -0.000002845 0.000013988 0.000001087 0.000018882 0.000025263 -0.000001434 0.000022031 0.000019313 -0.000002411 -0.000000106 -0.000017386 -0.000005444 -0.000009173 -0.000031639 -0.000015885 -0.000030419 -0.000009771 -0.000004073 -0.000008305 -0.000003540 0.000008206 -0.000001284 -0.000007871 0.000010653 -0.000001393 -0.000006188 0.000008548 -0.000004910 0.000007296 0.000012299 -0.000024847 -0.000007399 0.000004245 -0.000002512 -0.000002765 -0.000002153 -0.000001094 0.000000113 -0.000000617 0.000006889 0.000000702 -0.000008562 0.000014431 272.2160999999998 AuxInfo=1/0/N:16,15,20,21,13,14,18,22,12,17,19,9,8,10,6,11,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2C3C3C3C3C3C3C3C3CC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s5;s8;s9s10;s2;s6;s7;s8;s9;s1s12;s10;s3s11;s13;s14s20;s3s18;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000294876 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:16,15,20,21,13,14,18,22,12,17,19,9,8,10,6,11,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2C3C3C3C3C3C3C3C3CC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s5;s8;s9s10;s2;s6;s7;s8;s9;s1s12;s10;s3s11;s13;s14s20;s3s18;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18407.inp" -scrdir="/scratch/" chk=000294876-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 000294876 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 16 14 14 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 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 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 2 2 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 (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| 0.000180 0.000054 0.129587 0.018361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.1695446089 256 600 256 77 77 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 40 40 40 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 0 272.2160999999998 AuxInfo=1/0/N:16,15,20,21,13,14,18,22,12,17,19,9,8,10,6,11,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2C3C3C3C3C3C3C3C3CC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s5;s8;s9s10;s2;s6;s7;s8;s9;s1s12;s10;s3s11;s13;s14s20;s3s18;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794955 0.000000 9.566862 6.544484 0.000000 4.883416 1.418979 5.127144 0.000000 6.061994 2.324048 4.911326 1.459551 0.000000 5.892517 2.323987 6.324344 2.353793 1.464979 0.000000 4.563746 1.413130 7.148943 2.306438 2.324254 1.433513 0.000000 5.247650 2.562717 4.338216 1.408383 2.512076 3.701630 3.686214 0.000000 7.326721 3.659892 3.783879 2.500435 1.405545 2.614955 3.708932 2.947689 0.000000 6.679765 3.795783 2.897545 2.420404 2.829677 4.265820 4.671332 1.440711 2.517885 0.000000 7.595012 4.227699 2.478822 2.834398 2.432979 3.857373 4.690519 2.534133 1.440491 1.460644 0.000000 2.484948 1.469176 7.546671 2.613310 3.763122 3.714340 2.508492 3.266578 5.045318 4.674753 5.410243 0.000000 6.969290 3.648893 7.163494 3.760206 2.659823 1.417319 2.452599 5.074435 3.388899 5.475224 4.796205 4.938505 0.000000 4.546952 2.539917 8.548232 3.681789 3.678724 2.491671 1.410487 5.023417 5.021135 6.072995 6.081894 3.047926 2.869431 0.000000 4.595878 3.181042 5.251772 2.589066 3.930607 4.927813 4.543529 1.521933 4.465633 2.560347 3.915226 3.199343 6.340407 5.704225 0.000000 8.565012 4.839573 4.379126 3.885653 2.528853 3.132345 4.501966 4.463940 1.517628 3.928890 2.597119 6.288172 3.253174 5.610895 5.980357 0.000000 1.467672 2.522672 8.349819 3.571826 4.691560 4.575064 3.343576 4.071946 5.947254 5.481570 6.281460 1.549769 5.708643 3.604455 3.715251 7.162978 0.000000 7.491035 5.059949 2.447608 3.761582 4.265741 5.704419 6.054705 2.518120 3.796367 1.439225 2.463814 5.716463 6.901762 7.441816 2.957621 5.060332 6.429477 0.000000 8.984003 5.667749 1.346789 4.272416 3.775156 5.123693 6.079740 3.815738 2.524911 2.476405 1.440939 6.830502 5.867956 7.451787 5.032146 3.034971 7.683562 2.757480 0.000000 6.953508 4.199136 8.550898 4.715151 3.876613 2.443441 2.799848 6.105353 4.769565 6.700964 6.149967 5.223196 1.412272 2.464488 7.211793 4.644292 5.857094 8.138794 7.267557 0.000000 5.877248 3.771566 9.157078 4.682716 4.267093 2.834990 2.416204 6.082809 5.433402 6.949466 6.687235 4.449682 2.461640 1.412389 6.942502 5.647286 4.960002 8.369294 7.951650 1.419100 0.000000 8.868030 6.252945 1.385111 4.881615 5.070092 6.534283 7.103588 3.788016 4.243919 2.463149 2.803887 7.032153 7.580107 8.511241 4.349272 5.202466 7.767476 1.392758 2.323936 8.905540 9.310804 0.000000 2.640928 2.101685 8.356702 3.384565 4.313245 3.965097 2.633971 4.188630 5.649378 5.541949 6.159545 1.105800 5.000055 2.723644 4.192823 6.765946 2.160415 6.618479 7.577956 5.037400 4.082412 7.903877 0.000000 2.794057 2.113425 7.233154 2.779030 4.112254 4.377454 3.361683 2.982937 5.231883 4.375641 5.327284 1.101678 5.684616 4.049791 2.573234 6.595111 2.195621 5.214840 6.680200 6.109827 5.425977 6.566163 1.768816 0.000000 7.980107 4.516033 6.909924 4.345347 3.015510 2.192328 3.455500 5.526989 3.282153 5.655843 4.719598 5.883494 1.092011 3.961160 6.911487 2.663420 6.673939 7.028864 5.571324 2.167528 3.444073 7.517175 6.009947 6.549820 0.000000 3.799490 2.870154 9.267572 4.214357 4.517074 3.490133 2.196337 5.431589 5.905200 6.632927 6.840002 2.818480 3.963975 1.094610 5.839505 6.622292 3.148789 7.928084 8.249692 3.455006 2.179861 9.093497 2.261020 3.843788 5.055609 0.000000 4.754044 3.619400 5.627415 3.171022 4.508808 5.455555 4.992246 2.200921 5.046494 3.099721 4.457162 3.392464 6.859845 6.079235 1.107933 6.554036 4.125703 3.298323 5.502823 7.682683 7.348723 4.645658 4.208371 2.479513 7.453806 6.132551 0.000000 5.325562 4.160871 4.997531 3.424540 4.622760 5.740336 5.478839 2.171722 4.918129 2.702990 4.120670 4.216770 7.127788 6.667963 1.102667 6.401738 4.496977 2.624338 5.016036 8.072890 7.874690 3.936830 5.243698 3.614383 7.611226 6.822300 1.777194 0.000000 3.602287 2.912144 6.201409 2.778347 4.194198 4.931341 4.288412 2.185597 4.973797 3.436447 4.664194 2.607206 6.329992 5.280129 1.100692 6.450334 2.756529 3.974517 5.878602 7.033995 6.590090 5.353295 3.659036 2.132135 7.023949 5.262598 1.788736 1.760740 0.000000 9.474293 5.784685 3.875689 4.695600 3.462363 4.216996 5.561861 5.020680 2.198073 4.193445 2.741135 7.207693 4.322683 6.702236 6.507042 1.098872 8.066984 5.081159 2.613434 5.695140 6.737518 4.925036 7.743492 7.422558 3.633241 7.703397 7.073667 6.783064 7.085653 0.000000 8.820685 5.036486 5.060354 4.254244 2.866990 3.145577 4.525626 4.979825 2.174644 4.562272 3.304443 6.457804 2.999229 5.497415 6.493885 1.106841 7.479188 5.717265 3.746070 4.301198 5.383739 5.882609 6.768305 6.780471 2.309514 6.535480 6.933543 7.040138 6.960515 1.777581 0.000000 8.567110 4.974725 5.161902 4.199621 2.813907 3.067601 4.450192 4.928436 2.168470 4.562966 3.341559 6.441060 2.924911 5.422128 6.401221 1.105907 7.131586 5.746908 3.844733 4.231836 5.311046 5.953145 6.915701 6.902215 2.249235 6.459403 7.092106 6.813351 6.716568 1.774784 1.780759 0.000000 2.142966 2.840800 7.837624 3.497701 4.685011 4.838652 3.831566 3.702920 5.786304 5.038710 5.938815 2.206531 6.049638 4.354323 3.189140 7.066144 1.110035 5.860271 7.275197 6.386319 5.661160 7.185930 3.095067 2.553872 6.918134 4.079635 3.803654 3.765125 2.142348 7.877322 7.535204 7.027853 0.000000 2.048489 2.760010 8.818147 3.923320 4.770165 4.367244 3.117818 4.677485 6.075135 6.020014 6.618023 2.188821 5.305788 3.074812 4.580270 7.125551 1.101725 7.092271 8.029964 5.269683 4.302799 8.373202 2.524895 3.104380 6.301862 2.586431 5.094192 5.338187 3.665855 8.082336 7.421668 6.937703 1.789809 0.000000 7.189098 5.292298 3.414110 4.159791 4.953273 6.326266 6.454068 2.772428 4.710096 2.206436 3.471442 5.675243 7.612559 7.788057 2.605352 6.057675 6.287774 1.093141 3.848449 8.767027 8.841367 2.142198 6.601283 5.021816 7.853498 8.137620 2.782486 2.036870 3.624265 6.146714 6.685717 6.706839 5.665056 7.073141 0.000000 9.768892 6.282658 2.059046 4.949552 4.160120 5.341396 6.476128 4.722996 2.770897 3.478007 2.201396 7.550857 5.834596 7.784434 6.031488 2.684611 8.423130 3.851091 1.094614 7.245161 8.099677 3.294986 8.229551 7.500803 5.342409 8.671458 6.513964 6.066775 6.825469 1.921477 3.342073 3.482330 8.069247 8.665320 4.940879 0.000000 7.955771 5.293384 9.283914 5.758563 4.808994 3.435688 3.894856 7.132628 5.535449 7.635983 6.957595 6.303201 2.173461 3.449487 8.282057 5.145216 6.896674 9.067111 7.966150 1.095083 2.178697 9.748651 6.066772 7.194607 2.489054 4.349540 8.756330 9.124298 8.119105 6.119528 4.702718 4.641980 7.431470 6.247402 9.747842 7.815207 0.000000 6.241030 4.691840 10.252380 5.711743 5.360295 3.930516 3.412374 7.098539 6.525410 8.017903 7.782381 5.151935 3.448546 2.170634 7.865859 6.683565 5.518724 9.429641 9.044971 2.180057 1.095610 10.394592 4.632146 6.152909 4.338836 2.501071 8.235592 8.813469 7.433457 7.764890 6.371857 6.300905 6.310493 4.765723 9.865375 9.175573 2.501516 0.000000 9.581066 7.210036 2.102115 5.873544 6.148854 7.613266 8.131013 4.685708 5.337925 3.463265 3.898436 7.878044 8.673945 9.533301 4.995787 6.255778 8.562949 2.171185 3.294037 9.994648 10.373060 1.095348 8.763683 7.321857 8.607922 10.070560 5.187819 4.422684 6.006543 5.902954 6.925055 7.004915 7.928259 9.231071 2.480221 4.154516 10.842919 11.452182 0.000000 0.990232 4.145130 9.430927 5.053032 6.361266 6.388879 5.124924 5.166624 7.543467 6.573728 7.634370 2.767477 7.566060 5.285437 4.266288 8.875666 2.028474 7.221099 8.974567 7.672640 6.660197 8.612624 3.042038 2.674788 8.540613 4.602739 4.276477 4.923692 3.310737 9.726552 9.157629 8.976003 2.379263 2.880502 6.789268 9.833265 8.706783 7.087104 9.240043 0.000000 C19H18N2O 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 0 272.2160999999998 AuxInfo=1/0/N:16,15,20,21,13,14,18,22,12,17,19,9,8,10,6,11,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2C3C3C3C3C3C3C3C3CC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s5;s8;s9s10;s2;s6;s7;s8;s9;s1s12;s10;s3s11;s13;s14s20;s3s18;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4156247 0.2180534 0.1450593 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= 14196 NPrTT= 72906 LenC2= 12587 LenP2D= 40467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.18D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -918.037391453541 -918.100219066787 -0.062827613246 -918.265429245743 -0.165210178955 -917.717627694454 0.547801551289 -918.283275231068 -0.565647536614 -918.341989583845 -0.058714352777 -918.342686486469 -0.000696902624 -918.342720956622 -0.000034470153 -918.342731967835 -0.000011011212 -918.342743505128 -0.000011537293 -918.342750546523 -0.000007041395 -918.342746946679 0.000003599845 -918.342751151495 -0.000004204817 -918.342751262209 -0.000000110714 -918.342751263395 -0.000000001186 -918.342751263544 -0.000000000149 -918.342751263577 -0.000000000033 -918.342751263583 -0.000000000006 -918.342751264 18 9.137534423742e+02 -5.531024423968e+03 2.000758685721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 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= 790000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.20D+03 2.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.10D+02 2.47D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.74D+00 9.52D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.08D-03 2.22D-03. 84 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.63D-07 2.68D-05. 13 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.68D-11 5.65D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 6.36D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.262 -36.045 264.378 -4.726 -8.932 103.902 771.499 -65.853 538.718 -15.864 -27.239 170.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6199.100S 2018-04-17T04:03:15.000+02:00 -18.77930 -14.05570 -13.98827 -9.96314 -9.95657 -9.95491 -9.95009 -9.93014 -9.92789 -9.92653 -9.92523 -9.92477 -9.91981 -9.91952 -9.91832 -9.91384 -9.91309 -9.91278 -9.90884 -9.90702 -9.90613 -9.89886 -0.94610 -0.91325 -0.85492 -0.78938 -0.78048 -0.74167 -0.72900 -0.69928 -0.68975 -0.66992 -0.66529 -0.65810 -0.60823 -0.60605 -0.58407 -0.57373 -0.54740 -0.53635 -0.51386 -0.49786 -0.47854 -0.47221 -0.45581 -0.44959 -0.43413 -0.42328 -0.41656 -0.40746 -0.40295 -0.40003 -0.39378 -0.38693 -0.38268 -0.38004 -0.37382 -0.37098 -0.36340 -0.35099 -0.34713 -0.34562 -0.33987 -0.32871 -0.32173 -0.31131 -0.30561 -0.29663 -0.29487 -0.28007 -0.26229 -0.24657 -0.24057 -0.22432 -0.20272 -0.19408 -0.17671 -0.08416 -0.05706 -0.02848 -0.02402 -0.00455 0.01019 0.04927 0.05560 0.07468 0.08104 0.08720 0.09625 0.10194 0.10656 0.11191 0.11561 0.11759 0.12198 0.12348 0.13067 0.13229 0.14146 0.14171 0.15047 0.15342 0.15564 0.16113 0.16637 0.17206 0.18122 0.18644 0.19433 0.20241 0.21133 0.21336 0.22213 0.22463 0.22921 0.23639 0.24277 0.24684 0.25506 0.26141 0.26659 0.27410 0.27862 0.28345 0.28933 0.29122 0.29332 0.29843 0.30257 0.32004 0.32291 0.33057 0.33889 0.34230 0.34302 0.34852 0.35204 0.35454 0.35883 0.36545 0.36726 0.37181 0.37702 0.38154 0.39149 0.39581 0.39811 0.40254 0.40969 0.41484 0.42175 0.42665 0.42929 0.43449 0.43712 0.44901 0.45242 0.46010 0.46364 0.47655 0.49930 0.50493 0.51923 0.53080 0.53406 0.54409 0.54562 0.56037 0.57303 0.57737 0.59565 0.60853 0.62176 0.62409 0.63083 0.63513 0.64306 0.65132 0.65943 0.66593 0.69334 0.70555 0.71503 0.73352 0.73928 0.78098 0.79037 0.82254 0.83647 0.85543 0.86977 0.88403 0.90575 0.92054 0.92829 0.93289 0.95201 0.95622 0.96943 0.97121 0.98619 0.99052 0.99783 1.01979 1.02286 1.03673 1.05402 1.07803 1.08923 1.10305 1.10715 1.11851 1.12954 1.14708 1.16994 1.17666 1.19539 1.20615 1.21869 1.22912 1.25551 1.25862 1.27118 1.29945 1.30859 1.31617 1.33818 1.38276 1.38931 1.41586 1.48186 1.50422 1.58404 1.64205 22.27932 22.44897 22.47740 22.50556 22.56816 22.57654 22.58796 22.59758 22.61063 22.62634 22.64446 22.65437 22.68185 22.69004 22.71802 22.74261 22.79094 22.80447 22.85117 31.53611 31.55302 41.45765 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 O N N 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 -0.425181 -0.239293 0.009280 0.003404 0.058368 0.156515 0.209953 0.184524 0.132046 0.361133 0.185224 -0.460008 -0.338521 -0.375655 -0.860670 -0.852806 -0.334664 -0.328651 -0.549015 -0.287572 -0.235046 -0.393139 0.249449 0.253531 0.244571 0.245938 0.238547 0.241409 0.236189 0.237793 0.239930 0.240333 0.202594 0.244052 0.225814 0.248926 0.225954 0.226611 0.237857 0.340276 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 O N N C C C C C C C C C C C C C C C C C C C -0.084905 -0.239293 0.009280 0.003404 0.058368 0.156515 0.209953 0.184524 0.132046 0.361133 0.185224 0.042971 -0.093949 -0.129718 -0.144525 -0.134750 0.111983 -0.102837 -0.300089 -0.061617 -0.008435 -0.155282 0.00000 1.12428823e+00 6.87001592e-01 -2.15525908e-01 3.71262237e+02 -3.60449499e+01 2.64378191e+02 -4.72595132e+00 -8.93180257e+00 1.03901556e+02 -7.9926 -5.0162 0.0004 0.0004 0.0007 7.4397 36.0010 51.8492 55.4098 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 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|A|A|A|A|A|A 35.9137 51.8390 55.3884 89.0985 106.8549 118.3050 127.0763 162.3013 173.9324 181.6069 195.1944 231.3007 279.8288 289.1619 316.0233 317.9674 327.9338 331.0491 337.4020 376.0063 396.5067 407.2126 424.4670 467.2610 472.7215 499.1041 560.2034 564.0945 589.0750 596.6792 608.9086 640.4306 667.8001 677.7104 722.0899 753.2759 755.6449 771.0477 805.3014 814.5127 816.2417 826.7618 847.3260 853.4301 902.8673 917.5075 934.7231 959.9591 968.1917 975.8025 993.8592 1015.2305 1028.7849 1030.4666 1035.6547 1039.1172 1050.6313 1064.0548 1076.4761 1089.2262 1111.5656 1149.6339 1166.2975 1186.9774 1205.5241 1231.4734 1245.9441 1281.7954 1304.6697 1306.4526 1314.3308 1328.7724 1351.4529 1362.5593 1371.5880 1386.4456 1396.2240 1400.3203 1406.7886 1412.2375 1414.6090 1431.6865 1464.2434 1465.3302 1472.0187 1475.7304 1477.3677 1478.1192 1493.8163 1498.3624 1513.6692 1568.7450 1585.5463 1593.3796 1601.0682 1623.5536 2973.2155 2975.7385 2979.2607 3017.6349 3049.6147 3064.7572 3078.0628 3098.2486 3103.6448 3116.5443 3131.1736 3135.4536 3137.5297 3145.1511 3161.0537 3166.7389 3183.9065 3566.2564 4.5914 3.8974 5.8503 3.3705 2.5542 2.0717 1.8873 2.5112 2.4613 3.8289 1.3808 4.2436 4.9914 1.9702 4.4268 1.8314 2.8194 3.2597 3.4596 3.7775 2.8025 4.3678 3.3673 3.3253 4.8245 5.9592 3.9702 4.7868 4.2150 5.8917 4.5365 4.6850 4.8918 5.6500 3.7221 2.2882 2.0070 3.7356 1.3138 4.5740 3.1564 1.4735 3.4542 1.5062 2.7948 1.5955 1.3912 1.4201 4.4747 1.3119 3.3458 3.4010 3.0581 2.4746 1.4986 1.5733 1.6544 2.6163 1.8806 3.1491 1.9832 1.6961 1.4814 1.6045 2.1445 2.2153 1.6404 1.4954 1.2214 3.2487 1.9872 1.8857 1.5777 2.4949 2.2183 1.3336 1.3281 2.1954 1.7183 6.0303 3.0482 2.0667 2.4432 1.5749 2.3286 1.7906 1.1330 1.1697 1.0838 1.3000 1.0837 7.6368 6.6757 6.9909 7.6815 7.5391 1.0633 1.0506 1.0417 1.0643 1.0971 1.0900 1.0951 1.0996 1.0952 1.0943 1.0856 1.0865 1.0894 1.0910 1.0971 1.0961 1.0955 1.0665 0.0035 0.0062 0.0106 0.0158 0.0172 0.0171 0.0180 0.0390 0.0439 0.0744 0.0310 0.1338 0.2303 0.0971 0.2605 0.1091 0.1786 0.2105 0.2320 0.3147 0.2596 0.4267 0.3575 0.4278 0.6352 0.8746 0.7341 0.8974 0.8618 1.2359 0.9910 1.1321 1.2853 1.5289 1.1435 0.7650 0.6752 1.3085 0.5020 1.7879 1.2390 0.5934 1.4612 0.6464 1.3423 0.7913 0.7162 0.7711 2.4714 0.7360 1.9471 2.0653 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