Gaussian 09 GINC-KIMIK2024 CBGUSER 000247869 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:9,10,14,3,4,8,12,11,5,13,2,7,6,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:33N2C3CCC3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;;s7;s3;s4;s6;s7s11;s1s7;s8;s3;s3;s4;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8190.inp" -scrdir="/scratch/" chk=000247869.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 000247869 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 14 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 1 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 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 1.0078250 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 6 13 3 4 5 9 15 16 10 17 18 6 19 11 8 12 13 14 20 21 22 23 24 25 26 27 12 28 29 30 31 32 33 1.363 1.3572 1.5087 1.5071 1.3413 1.5281 1.1096 1.1097 1.5286 1.1082 1.1104 1.4746 1.0917 1.4124 1.5016 1.4033 1.4089 1.5287 1.1097 1.1101 1.0961 1.0957 1.0968 1.0945 1.0953 1.1007 1.3935 1.0867 1.0893 1.0959 1.0968 1.0954 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 9 9 15 2 2 2 10 10 17 2 2 6 1 1 5 8 8 12 7 7 7 14 14 20 3 3 3 22 22 23 4 4 4 25 25 26 6 6 12 7 7 11 1 1 7 8 8 8 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 4 5 5 9 15 16 15 16 16 10 17 18 17 18 18 6 19 19 5 11 11 12 13 13 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 11 29 29 7 30 30 31 32 33 32 33 33 118.2473 116.1004 120.9098 122.9882 111.2123 110.609 109.8654 109.748 110.0857 105.1513 110.5816 110.6639 110.2759 110.0993 109.6014 105.4987 124.3678 122.0161 113.6015 117.3262 121.929 120.7317 121.4037 120.743 117.8503 111.2104 110.3905 110.2527 109.8158 109.8231 105.1788 111.6626 111.1193 111.3155 107.5747 107.3601 107.6012 111.3323 111.7178 110.8954 107.9049 107.7081 107.0811 119.0329 119.9627 121.0043 119.7103 120.1556 120.1342 123.2297 115.6623 121.108 111.4453 111.2679 111.4327 107.6574 107.1259 107.7009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 1 1 5 5 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 20 20 20 21 21 21 6 6 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 6 6 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 5 11 7 30 9 15 16 9 15 16 10 17 18 10 17 18 6 19 6 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 11 1 11 12 28 12 28 14 20 21 14 20 21 11 29 11 29 1 30 1 30 31 32 33 31 32 33 31 32 33 7 29 7 29 -178.6267 0.067 0.0852 -179.8891 -84.9218 152.858 37.2138 95.5204 -26.6998 -142.3439 -93.2979 28.9741 145.3199 86.2497 -151.4782 -35.1325 179.9345 1.4135 0.408 -178.113 60.1636 -179.7235 -59.8106 -177.119 -57.006 62.9069 -61.8443 58.2687 178.1815 -176.9466 62.3348 -57.0378 60.4512 -60.2673 -179.6399 -55.1664 -175.8849 64.7425 -96.6462 84.6437 81.9854 -96.7248 -0.0455 -179.9209 178.6044 -1.271 -92.1655 29.9882 145.7667 87.193 -150.6533 -34.8748 179.6407 -0.3257 0.2643 -179.7022 -179.6318 0.3411 -0.2511 179.7218 -59.8414 179.9864 59.7676 177.6724 57.5002 -62.7186 62.4753 -57.6969 -177.9158 -0.1259 179.8406 179.7481 -0.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6881 LenP2D= 22790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00329 0.00384 0.00390 0.00531 0.00686 0.00896 0.01489 0.01576 0.01936 0.01983 0.02046 0.02079 0.02119 0.02193 0.02231 0.03087 0.03623 0.04154 0.04197 0.04519 0.05361 0.05417 0.05506 0.05519 0.05550 0.05564 0.05603 0.05611 0.05801 0.09305 0.09428 0.09490 0.12832 0.12954 0.13115 0.14797 0.15756 0.15980 0.15998 0.16001 0.16002 0.16005 0.16011 0.16023 0.16052 0.16077 0.16158 0.16342 0.21908 0.22151 0.22490 0.22826 0.23376 0.23380 0.24736 0.25030 0.25945 0.27272 0.29100 0.29351 0.29884 0.31561 0.32239 0.32508 0.32592 0.32628 0.32647 0.32759 0.33132 0.33617 0.34030 0.34048 0.34069 0.34112 0.34127 0.34187 0.34201 0.34271 0.34381 0.34543 0.34864 0.35055 0.35360 0.38285 0.40330 0.42299 0.43514 0.44344 0.46692 0.50899 0.53094 0.61142 RFO step: Lambda=-3.46656934D-08. 1 2 0.00126360 0.00000098 0.00000069 0.00000003 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 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 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 2.61023 2.56939 2.88371 2.88633 2.59338 2.93515 2.08969 2.09463 2.92993 2.10048 2.08604 2.79303 2.07639 2.69577 2.86948 2.67989 2.68300 2.93466 2.09304 2.09165 2.08877 2.08892 2.08812 2.08873 2.08722 2.08843 2.66273 2.06529 2.07328 2.07614 2.08775 2.08889 2.08863 2.06991 2.04025 2.07076 2.17213 1.96996 1.90794 1.92519 1.90213 1.89566 1.85956 1.99419 1.91420 1.91298 1.89266 1.88848 1.85614 2.27585 2.05252 1.95399 1.99626 2.10178 2.18346 2.13326 2.12148 2.02844 1.96371 1.91689 1.91257 1.90175 1.90343 1.86268 1.94771 1.93073 1.93282 1.88002 1.88304 1.88729 1.92006 1.95900 1.93657 1.87712 1.88325 1.88519 2.08975 2.09704 2.09519 2.09812 2.09249 2.09240 2.17711 2.01562 2.09037 1.93488 1.93401 1.93727 1.88902 1.87961 1.88710 -3.12960 -0.04725 0.01098 3.13848 -1.11770 3.04552 1.00634 2.03240 -0.08756 -2.12674 -0.76736 1.36159 -2.88996 2.36517 -1.78906 0.24258 -3.08811 0.10076 0.06269 -3.03163 1.05294 -3.13739 -1.04516 -3.10700 -1.01414 1.07809 -1.08769 1.00517 3.09740 -3.07201 1.12177 -0.98934 1.07046 -1.01895 -3.13006 -0.93598 -3.02540 1.14668 -2.65747 0.54658 0.43896 -2.64018 0.04624 -3.04259 3.12186 0.03302 -1.39504 0.72657 2.76744 1.74124 -2.42034 -0.37946 3.11036 -0.05165 -0.02619 3.09499 -3.11073 0.04552 0.02585 -3.10108 -1.04661 3.13868 1.04162 3.10638 1.00847 -1.08859 1.07930 -1.01861 -3.11567 -0.00799 -3.12916 3.08090 -0.04027 -0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00008 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00010 0.00005 0.00000 0.00004 -0.00003 0.00004 -0.00010 0.00012 -0.00002 -0.00010 0.00010 0.00001 0.00004 -0.00002 -0.00002 -0.00008 -0.00004 0.00011 -0.00002 0.00004 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00010 0.00004 0.00000 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-0.00007 -0.00025 0.00014 0.00094 0.00078 0.00082 0.00110 0.00094 0.00099 0.00022 -0.00003 -0.00005 0.00004 -0.00021 -0.00023 -0.00002 -0.00021 0.00016 -0.00003 0.00002 0.00001 0.00006 0.00014 0.00013 0.00018 0.00016 0.00015 0.00020 -0.00081 -0.00072 -0.00068 -0.00065 -0.00055 -0.00051 -0.00063 -0.00054 -0.00050 -0.00001 0.00009 0.00018 0.00028 0.00026 0.00022 0.00016 0.00011 0.00194 0.00200 0.00194 0.00209 0.00214 0.00209 -0.00001 0.00001 -0.00016 -0.00014 0.00022 -0.00018 0.00037 -0.00004 -0.00011 -0.00011 -0.00012 -0.00021 -0.00022 -0.00022 -0.00013 -0.00014 -0.00014 -0.00014 -0.00016 -0.00010 -0.00012 2.61018 2.56944 2.88363 2.88624 2.59336 2.93517 2.08969 2.09467 2.92991 2.10048 2.08605 2.79301 2.07637 2.69581 2.86946 2.67994 2.68294 2.93467 2.09306 2.09166 2.08879 2.08890 2.08810 2.08872 2.08725 2.08840 2.66269 2.06532 2.07328 2.07612 2.08774 2.08889 2.08864 2.06998 2.04027 2.07087 2.17201 1.96993 1.90799 1.92512 1.90224 1.89563 1.85953 1.99409 1.91421 1.91304 1.89251 1.88870 1.85609 2.27579 2.05268 1.95391 1.99628 2.10173 2.18348 2.13317 2.12158 2.02843 1.96369 1.91697 1.91256 1.90176 1.90345 1.86260 1.94762 1.93078 1.93278 1.88004 1.88308 1.88733 1.92009 1.95882 1.93668 1.87712 1.88328 1.88521 2.08975 2.09703 2.09520 2.09815 2.09246 2.09240 2.17708 2.01559 2.09044 1.93486 1.93406 1.93729 1.88901 1.87961 1.88706 -3.12957 -0.04733 0.01073 3.13861 -1.11676 3.04630 1.00716 2.03351 -0.08662 -2.12576 -0.76714 1.36156 -2.89001 2.36522 -1.78927 0.24235 -3.08813 0.10055 0.06285 -3.03166 1.05296 -3.13738 -1.04510 -3.10686 -1.01401 1.07827 -1.08753 1.00532 3.09760 -3.07282 1.12105 -0.99002 1.06981 -1.01950 -3.13057 -0.93662 -3.02593 1.14618 -2.65748 0.54667 0.43913 -2.63991 0.04650 -3.04237 3.12202 0.03314 -1.39311 0.72856 2.76938 1.74333 -2.41819 -0.37737 3.11035 -0.05164 -0.02634 3.09485 -3.11051 0.04534 0.02622 -3.10112 -1.04672 3.13856 1.04150 3.10617 1.00826 -1.08881 1.07916 -1.01874 -3.11581 -0.00813 -3.12932 3.08081 -0.04039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.005507 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132317e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 6 13 3 4 5 9 15 16 10 17 18 6 19 11 8 12 13 14 20 21 22 23 24 25 26 27 12 28 29 30 31 32 33 1.3813 1.3597 1.526 1.5274 1.3724 1.5532 1.1058 1.1084 1.5505 1.1115 1.1039 1.478 1.0988 1.4265 1.5185 1.4181 1.4198 1.553 1.1076 1.1069 1.1053 1.1054 1.105 1.1053 1.1045 1.1051 1.4091 1.0929 1.0971 1.0986 1.1048 1.1054 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 4 2 2 2 9 9 15 2 2 2 10 10 17 2 2 6 1 1 5 8 8 12 7 7 7 14 14 20 3 3 3 22 22 23 4 4 4 25 25 26 6 6 12 7 7 11 1 1 7 8 8 8 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 4 5 5 9 15 16 15 16 16 10 17 18 17 18 18 6 19 19 5 11 11 12 13 13 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 11 29 29 7 30 30 31 32 33 32 33 33 118.5972 116.8979 118.646 124.4541 112.8704 109.3171 110.3054 108.984 108.6136 106.5447 114.2586 109.6757 109.6055 108.4412 108.2018 106.3489 130.3969 117.6009 111.9557 114.377 120.4231 125.1033 122.2266 121.5516 116.2211 112.5121 109.8296 109.5824 108.9624 109.0586 106.7237 111.5958 110.6228 110.7427 107.717 107.8904 108.134 110.0113 112.2425 110.9571 107.5513 107.9022 108.0137 119.7341 120.1515 120.0453 120.2133 119.8908 119.8856 124.7395 115.4863 119.7693 110.8606 110.8107 110.9972 108.2329 107.6939 108.1226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 1 1 5 5 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 20 20 20 21 21 21 6 6 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 6 6 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 5 11 7 30 9 15 16 9 15 16 10 17 18 10 17 18 6 19 6 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 11 1 11 12 28 12 28 14 20 21 14 20 21 11 29 11 29 1 30 1 30 31 32 33 31 32 33 31 32 33 7 29 7 -179.3126 -2.7075 0.6292 179.8214 -64.0395 174.4955 57.6589 116.4482 -5.0168 -121.8534 -43.9665 78.0134 -165.5823 135.5144 -102.5056 13.8987 -176.9355 5.773 3.592 -173.6996 60.3289 -179.7592 -59.8832 -178.0178 -58.1059 61.7701 -62.3198 57.5921 177.4681 -176.013 64.2726 -56.6852 61.3328 -58.3816 -179.3394 -53.628 -173.3424 65.6999 -152.2619 31.3166 25.1503 -151.2712 2.6496 -174.3276 178.8694 1.8921 -79.9301 41.6292 158.5625 99.7657 -138.675 -21.7417 178.2107 -2.9593 -1.5003 177.3297 -178.2319 2.6082 1.4812 -177.6787 -59.9661 179.8329 59.6802 177.9823 57.7813 -62.3714 61.8391 -58.3619 -178.5145 -0.4578 -179.2878 176.5228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:9,10,14,3,4,8,12,11,5,13,2,7,6,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:33N2C3CCC3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;;s7;s3;s4;s6;s7s11;s1s7;s8;s3;s3;s4;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.341842 0.000000 4.671197 1.508698 0.000000 3.683935 1.507093 2.558934 0.000000 2.424436 1.341289 2.480770 2.504317 0.000000 1.363048 2.491329 3.873417 2.994673 1.474643 0.000000 2.433652 5.141149 6.600579 5.114828 4.248610 2.774475 0.000000 3.796406 6.616340 8.088276 6.469642 5.749180 4.275476 1.501630 0.000000 5.718218 2.505893 1.528079 3.308073 3.351845 4.662618 7.321314 8.797053 0.000000 3.686317 2.495507 3.382422 1.528573 3.286651 3.557863 5.306791 6.541112 4.485636 0.000000 2.426708 3.342470 4.708159 3.578050 2.509571 1.412357 2.418568 3.805723 5.124843 4.408984 0.000000 2.810180 4.616710 6.041254 4.628236 3.775861 2.418027 1.403318 2.533818 6.501762 5.213914 1.393490 0.000000 1.357235 4.570097 5.968138 4.669130 3.670496 2.334758 1.408855 2.530351 6.933907 4.584813 2.752350 2.408610 0.000000 4.528718 7.087526 8.593585 6.615126 6.460637 5.028255 2.500590 1.528725 9.319917 6.511517 4.575383 3.369889 3.320898 0.000000 4.758395 2.164722 1.109646 3.460886 2.639448 4.098695 6.857768 8.350955 2.170757 4.072347 5.078351 6.399162 6.104881 8.998586 0.000000 5.204835 2.155356 1.109740 2.677262 3.308330 4.587980 7.211557 8.664745 2.175152 3.122316 5.494236 6.760697 6.486144 9.024460 1.762540 0.000000 4.783359 2.162895 2.648788 1.108177 3.361473 4.002890 6.097881 7.421018 3.014317 2.174586 4.414541 5.486910 5.747839 7.483751 3.715719 2.556938 0.000000 3.479465 2.159654 3.431131 1.110378 2.703648 2.690779 4.394034 5.682898 3.941017 2.169855 2.877295 3.785807 4.220797 5.773603 4.294084 3.728300 1.765959 0.000000 2.927132 2.131570 2.720323 3.507861 1.091735 2.157683 4.776831 6.249893 3.501822 4.233746 3.113577 4.336165 4.157635 7.143532 2.449410 3.659716 4.264191 3.774992 0.000000 4.551983 7.167780 8.616609 7.082303 6.249574 4.797017 2.155787 1.109676 9.173398 7.341033 4.054933 2.687020 3.398204 2.172216 8.883229 9.281148 7.978298 6.221774 6.680896 0.000000 4.029083 7.148848 8.578887 7.120547 6.194870 4.759116 2.154357 1.110091 9.400489 7.053160 4.528017 3.381003 2.696918 2.172621 8.721899 9.143041 8.132973 6.445055 6.577092 1.763165 0.000000 6.010727 2.780930 2.184724 3.073791 3.793164 4.909241 7.393024 8.819388 1.096098 4.354919 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0 0 0 0 170.14579999999995 AuxInfo=1/0/N:9,10,14,3,4,8,12,11,5,13,2,7,6,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:33N2C3CCC3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;;s7;s3;s4;s6;s7s11;s1s7;s8;s3;s3;s4;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692135 0.000000 4.845280 1.525992 0.000000 4.460564 1.527382 2.602007 0.000000 2.403678 1.372357 2.493978 2.566708 0.000000 1.381273 2.587846 3.930079 3.198006 1.478009 0.000000 2.462632 5.344553 6.751764 5.528437 4.304237 2.830269 0.000000 3.840300 6.849778 8.267587 6.941015 5.819591 4.347496 1.518461 0.000000 5.960449 2.565826 1.553213 3.186348 3.578319 4.899568 7.641373 9.145354 0.000000 5.632867 2.585093 3.038198 1.550451 3.769529 4.513696 6.765767 8.124537 3.619728 0.000000 2.436907 3.245300 4.718021 3.251080 2.577684 1.426540 2.451053 3.858118 5.409396 4.652037 0.000000 2.825585 4.627542 6.103970 4.549512 3.843192 2.452416 1.418139 2.571675 6.811422 5.855043 1.409055 0.000000 1.359661 4.888500 6.142938 5.418497 3.665006 2.356790 1.419784 2.564706 7.196528 6.603163 2.755281 2.409593 0.000000 4.689448 7.442744 8.906179 7.313822 6.560689 5.127522 2.554042 1.552957 9.872241 8.286110 4.581618 3.335924 3.502490 0.000000 4.680940 2.160531 1.105816 3.527755 2.556646 4.025319 6.829460 8.336384 2.180083 4.048735 5.050004 6.375077 6.030183 9.076960 0.000000 5.457101 2.175138 1.108431 2.861744 3.232665 4.607085 7.374861 8.869769 2.177182 2.702941 5.395401 6.752983 6.744068 9.355392 1.774691 0.000000 5.086813 2.170626 3.012353 1.111525 3.171872 3.730180 5.920173 7.297753 3.041537 2.174786 3.497313 4.772318 5.974280 7.758812 3.979143 3.433998 0.000000 4.003886 2.164012 3.517549 1.103887 2.688605 2.782190 4.701548 6.040732 4.226762 2.166033 2.559640 3.701884 4.756130 6.299738 4.302942 3.781101 1.773364 0.000000 2.519248 2.118475 2.640928 3.536986 1.098776 2.146209 4.770527 6.244906 3.773554 4.587580 3.438905 4.565652 3.862408 7.091648 2.221524 3.400765 4.117818 3.762983 0.000000 4.555579 7.305741 8.734436 7.316884 6.330678 4.866874 2.161830 1.107588 9.457100 8.577788 4.139999 2.771461 3.375965 2.180888 8.849189 9.409455 7.516166 6.431321 6.803588 0.000000 4.024108 7.390424 8.726746 7.667584 6.236843 4.816496 2.158118 1.106854 9.662732 8.860099 4.594003 3.443163 2.671469 2.181595 8.661610 9.346330 8.076496 6.830362 6.484438 1.776914 0.000000 6.430174 2.849719 2.213140 2.896698 4.058715 5.234411 7.861839 9.335111 1.105328 3.130734 5.497433 6.883030 7.587607 9.957861 3.111114 2.551565 2.517961 3.971096 4.497711 9.595328 9.959702 0.000000 6.826778 3.519365 2.200878 4.188567 4.472621 5.864273 8.644491 10.155867 1.105411 4.370386 6.472122 7.872953 8.108185 10.895982 2.514181 2.506415 4.084569 5.252259 4.477845 10.492584 10.624645 1.785310 0.000000 5.776892 2.833075 2.202086 3.558751 3.534690 4.723718 7.347965 8.825725 1.104987 4.350207 5.156638 6.510686 6.953040 9.693928 2.539450 3.102036 3.228725 4.473020 3.674030 9.043598 9.314215 1.786938 1.789768 0.000000 6.291314 3.526680 4.098655 2.190545 4.628946 5.141610 7.080412 8.337090 4.495531 1.105306 5.007163 6.071943 7.112417 8.355043 5.131503 3.781805 2.517850 2.460773 5.539112 8.729367 9.164515 3.817714 5.250077 5.164938 0.000000 6.354265 2.913396 2.805387 2.218170 4.245402 5.226415 7.665654 9.070336 3.075459 1.104507 5.460903 6.743507 7.426394 9.317360 3.857216 2.308645 2.531758 3.102590 4.913513 9.499091 9.773551 2.485163 3.632797 3.970429 1.782677 0.000000 5.463167 2.836763 3.251661 2.202492 3.822790 4.547468 6.746731 8.079737 4.193696 1.105150 4.897581 6.027264 6.440298 8.141337 4.087168 2.695758 3.103395 2.553555 4.528402 8.660959 8.746369 3.921235 4.845052 4.982603 1.787186 1.787805 0.000000 3.421592 3.064398 4.493442 2.725401 2.837965 2.189898 3.440880 4.741645 4.926806 4.170649 1.092902 2.173002 3.846422 5.383291 5.016885 5.177112 2.676081 2.137747 3.821387 4.863818 5.557305 4.838591 6.025875 4.667778 4.418723 4.916207 4.646468 0.000000 3.922324 5.357133 6.843603 5.031753 4.745084 3.447991 2.183020 2.795178 7.400032 6.296721 2.174790 1.097135 3.415694 3.372176 7.219027 7.485183 5.081963 4.141158 5.540827 2.630274 3.810370 7.340618 8.489640 7.069380 6.342395 7.196802 6.578404 2.503219 0.000000 2.083565 5.762263 6.909240 6.399003 4.487007 3.328302 2.184436 2.781196 8.033693 7.513676 3.853023 3.416170 1.098646 3.659280 6.667283 7.473042 7.009397 5.764186 4.478343 3.688733 2.450243 8.503604 8.883465 7.795852 8.059118 8.321842 7.249642 4.943362 4.342326 0.000000 4.472156 7.297805 8.709012 7.239361 6.408291 5.059376 2.823720 2.203209 9.810238 8.087469 4.772068 3.736364 3.366195 1.104787 8.834928 9.062996 7.828500 6.243165 6.875563 3.105373 2.542978 9.940063 10.791330 9.728761 8.209099 9.125958 7.799118 5.648609 4.015362 3.368336 0.000000 5.694237 8.538975 10.001724 8.398287 7.637425 6.191949 3.510028 2.203029 10.951270 9.364243 5.619531 4.313162 4.438472 1.105393 10.155346 10.459724 8.810976 7.375394 8.136252 2.515258 2.520085 11.033112 11.978585 10.742278 9.394326 10.402502 9.220042 6.391728 4.209185 4.433039 1.790710 0.000000 4.953116 7.204554 8.709726 6.857358 6.493754 5.101745 2.823804 2.205296 9.600167 7.767325 4.328936 3.120775 3.947738 1.105258 9.013186 9.120779 7.239120 5.793850 7.172970 2.547651 3.107347 9.566292 10.654043 9.462862 7.709468 8.821817 7.694097 4.958679 2.909968 4.354974 1.784488 1.789844 0.000000 1.6359718 0.2714279 0.2520419 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6774 LenP2D= 22244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.18D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.410042413716 -560.517367477679 -0.107325063964 -560.712333978949 -0.194966501270 -560.709235772338 0.003098206611 -560.724780881604 -0.015545109267 -560.725786212453 -0.001005330848 -560.725829951847 -0.000043739394 -560.725833579342 -0.000003627496 -560.725912855068 -0.000079275726 -560.725912924330 -0.000000069262 -560.725913078646 -0.000000154316 -560.725913182415 -0.000000103769 -560.725913191495 -0.000000009080 -560.725913191938 -0.000000000442 -560.725913191976 -0.000000000038 -560.725913191984 -0.000000000008 -560.725913192 16 5.582620849699e+02 -3.009403094795e+03 1.036376881490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06092832e-01 2.18677963e-01 8.08524533e-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 7 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 1 0.001565119 -0.004390376 -0.007651272 0.014272001 -0.003353701 0.004318131 0.003610109 -0.003583464 -0.012473844 -0.004881114 0.004088913 0.012119102 -0.008966834 0.009370507 -0.008603983 -0.002305468 0.001169645 0.003704463 -0.008156536 0.000782293 -0.005155683 -0.008703467 0.007646330 -0.005171896 0.005912079 0.003433116 0.003555300 -0.005102965 -0.006673876 -0.004317920 0.005396508 0.000199508 0.000522372 -0.003821149 0.002167417 0.005416742 0.002410050 -0.000220964 -0.000611409 -0.004152430 -0.005751761 0.003453328 -0.001133893 0.001313464 0.001993549 -0.000038173 0.000185359 0.002034187 0.001271156 -0.000049043 -0.001268334 0.000349446 -0.001837597 -0.002179312 0.006274323 0.001373941 -0.004626603 0.001488526 -0.001307199 0.000829943 0.001293463 -0.001696754 0.001022978 -0.000657446 -0.002879310 0.005920233 0.006870150 0.000659866 -0.000725363 -0.003160274 0.004325233 -0.000811633 -0.000958444 -0.005881679 0.005037536 0.006130646 -0.001803463 -0.003104455 -0.001859472 0.001519636 -0.001105110 0.003935873 0.002759318 0.002484601 -0.003291845 0.002372331 0.003318203 -0.001738565 -0.000021180 -0.000669548 0.002299915 -0.003986091 -0.003084564 -0.006716203 -0.000817180 0.000690741 0.002564914 0.000886761 0.005139521 0.014272001 0.004496156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.736721967752 -560.736738064035 -0.000016096282 -560.736737997866 0.000000066168 -560.736738114981 -0.000000117114 -560.736738134466 -0.000000019486 -560.736738135572 -0.000000001106 -560.736738135662 -0.000000000090 -560.736738135683 -0.000000000021 -560.736738136 8 5.576880256793e+02 -2.964366557098e+03 1.014116777133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 -13.986997 -9.937983 -9.925697 -9.916083 -9.914938 -9.908957 -9.908803 -9.904770 -9.897426 -9.893530 -9.889287 -9.888498 -9.885431 -9.884402 -0.854667 -0.745671 -0.738800 -0.704898 -0.676763 -0.674445 -0.639400 -0.589193 -0.567889 -0.557674 -0.551063 -0.523883 -0.475360 -0.441601 -0.438548 -0.416134 -0.408951 -0.394436 -0.385687 -0.379544 -0.372159 -0.360953 -0.358499 -0.347196 -0.340640 -0.330030 -0.326478 -0.320524 -0.312338 -0.306504 -0.300557 -0.299821 -0.288264 -0.274006 -0.249545 -0.243507 -0.192196 -0.191426 -0.061941 -0.048842 0.013270 0.077574 0.086940 0.091510 0.098489 0.104347 0.106562 0.110753 0.130158 0.133300 0.139999 0.146130 0.150353 0.155812 0.159652 0.165105 0.168621 0.169470 0.175749 0.176401 0.183281 0.186384 0.197126 0.198085 0.201733 0.208622 0.221535 0.224201 0.227038 0.240264 0.244310 0.252276 0.259366 0.267491 0.276347 0.287935 0.290852 0.299834 0.314424 0.322691 0.326307 0.331308 0.337837 0.351048 0.356013 0.362394 0.375944 0.382417 0.386699 0.388879 0.408118 0.409311 0.418239 0.425394 0.427289 0.436327 0.449846 0.464814 0.486765 0.492465 0.495943 0.510757 0.523180 0.535417 0.542849 0.563747 0.578094 0.584590 0.604841 0.625564 0.657172 0.673088 0.678382 0.710420 0.728701 0.757856 0.788099 0.861258 0.874601 0.898237 0.926791 0.945049 0.953537 0.964372 0.971292 0.998142 1.006486 1.020335 1.030326 1.051932 1.064690 1.077061 1.089070 1.095972 1.102747 1.112810 1.121674 1.122380 1.135259 1.171280 1.185007 1.233547 1.241823 1.254058 1.338461 1.347216 1.364873 1.403285 1.434656 1.507007 22.342227 22.459898 22.538709 22.573597 22.584159 22.586314 22.628979 22.644319 22.658144 22.667934 22.674892 22.750045 22.771797 31.557055 22.045909 15.955576 15.954422 15.955173 15.954607 15.957012 15.953967 15.957669 15.957270 15.957505 15.957832 15.953893 15.957411 15.957794 1.809078 1.450413 1.559152 1.595834 1.466418 1.380677 1.538936 1.495339 1.387352 1.457628 1.442190 1.480378 1.268080 1.267308 1.077816 1.208176 0.952183 1.142232 1.045383 1.098955 1.137110 1.151916 1.058422 1.206739 1.265974 1.196425 1.129674 1.163077 1.220616 1.221971 1.139744 1.179065 1.208201 1.351891 1.246521 1.209135 1.856997 1.300965 1.570956 1.481595 1.533614 1.041370 1.461608 1.197666 1.220997 0.970786 1.001958 1.087401 1.083651 1.094741 0.992566 1.131901 1.156311 1.170575 1.175312 1.050506 1.091987 1.035540 1.292673 1.137907 1.144836 1.066188 1.265345 1.280715 1.264084 1.309509 1.195751 1.326281 1.324699 1.120627 1.175931 1.065557 1.221863 1.219484 1.571018 1.226930 1.764595 1.336296 1.550759 1.459927 1.435538 1.768966 1.638932 1.840069 1.488456 1.622246 1.960522 1.766648 2.128840 1.689959 2.167959 2.026375 2.332758 2.299237 2.280518 2.305388 1.986090 1.736252 2.107684 1.975867 1.853103 1.673392 2.130466 1.777862 1.869607 1.744999 2.901020 2.109435 2.940084 3.049810 1.939491 2.117878 2.101665 2.217184 2.023562 2.081573 2.289693 2.757731 2.904369 3.025922 2.953224 2.969482 3.061472 2.883640 2.798717 3.019280 3.020835 3.024473 2.939505 2.726076 2.781493 2.469430 2.594858 2.661515 2.583739 2.620735 2.626883 2.687681 2.627736 2.556575 2.627893 2.784460 2.579188 2.797245 2.677819 2.713585 2.749576 2.848866 2.941248 3.824800 57.411206 57.412859 57.412559 57.408087 57.403385 57.401253 57.396920 57.391071 57.371891 57.386719 57.393634 57.394150 57.389990 80.068699 5.576880256793D+02 PT3231.200S 2018-01-28T08:25:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N 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 H 0.004833 0.551605 -0.549626 -0.539949 -0.463966 0.045022 0.516598 -0.538788 -0.692971 -0.705708 -0.316100 -0.349182 -0.567013 -0.687495 0.218264 0.206661 0.201930 0.219636 0.243820 0.210597 0.212171 0.216255 0.221400 0.227584 0.215220 0.213402 0.259667 0.254041 0.245243 0.250510 0.229107 0.222819 0.224411 0.00000 -9.90896 -9.90880 -9.90477 -9.89743 -9.89353 -9.88929 -9.88850 -9.88543 -9.88440 -0.85467 -0.74567 -0.73880 -0.70490 -0.67676 -0.67444 -0.63940 -0.58919 -0.56789 -0.55767 -0.55106 -0.52388 -0.47536 -0.44160 -0.43855 -0.41613 -0.40895 -0.39444 -0.38569 -0.37954 -0.37216 -0.36095 -0.35850 -0.34720 -0.34064 -0.33003 -0.32648 -0.32052 -0.31234 -0.30650 -0.30056 -0.29982 -0.28826 -0.27401 -0.24954 -0.24351 -0.19220 -0.19143 -0.06194 -0.04884 0.01327 0.07757 0.08694 0.09151 0.09849 0.10435 0.10656 0.11075 0.13016 0.13330 0.14000 0.14613 0.15035 0.15581 0.15965 0.16511 0.16862 0.16947 0.17575 0.17640 0.18328 0.18638 0.19713 0.19808 0.20173 0.20862 0.22153 0.22420 0.22704 0.24026 0.24431 0.25228 0.25937 0.26749 0.27635 0.28793 0.29085 0.29983 0.31442 0.32269 0.32631 0.33131 0.33784 0.35105 0.35601 0.36239 0.37594 0.38242 0.38670 0.38888 0.40812 0.40931 0.41824 0.42539 0.42729 0.43633 0.44985 0.46481 0.48677 0.49246 0.49594 0.51076 0.52318 0.53542 0.54285 0.56375 0.57809 0.58459 0.60484 0.62556 0.65717 0.67309 0.67838 0.71042 0.72870 0.75786 0.78810 0.86126 0.87460 0.89824 0.92679 0.94505 0.95354 0.96437 0.97129 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15978 0.83027 0.88839 0.76403 0.96205 0.82469 1.12735 -0.05064 0.28630 0.25184 1.17450 0.81399 0.75836 0.39259 0.90674 0.78626 0.83893 -0.13906 0.05915 -0.10402 1.17427 0.81421 0.72144 0.69380 0.86872 0.90969 0.89167 0.11678 0.18449 0.16824 1.17425 0.81419 0.71987 0.68584 0.91932 0.86736 0.88810 0.19620 0.10197 0.17015 1.17439 0.81394 0.74934 0.56758 0.89183 0.82468 0.89758 0.08314 0.23201 0.22154 1.17443 0.81395 0.76881 0.39823 0.91224 0.76242 0.88312 -0.06674 0.22240 -0.00769 1.17441 0.81401 0.75739 0.38716 0.90869 0.75670 0.91415 -0.20445 0.20733 -0.21322 1.17426 0.81423 0.72095 0.69348 0.86261 0.87812 0.93367 0.11914 0.12046 0.21575 1.17427 0.81438 0.72581 0.68401 0.89741 0.90431 0.89586 0.19686 0.21652 0.18375 1.17425 0.81434 0.72363 0.69815 0.90351 0.87514 0.92221 0.19424 0.16498 0.24073 1.17437 0.81400 0.75281 0.53233 0.92972 0.76263 0.92585 0.05634 0.25108 0.11235 1.17441 0.81402 0.75333 0.55025 0.92624 0.74525 0.93587 0.03675 0.24608 0.17336 1.17441 0.81404 0.76260 0.54359 0.88180 0.75954 0.94547 0.23952 0.23451 0.20790 1.17428 0.81438 0.72744 0.67819 0.91240 0.86106 0.92226 0.21009 0.13491 0.23819 0.51489 0.26598 0.51328 0.26928 0.51040 0.27919 0.51511 0.24880 0.51250 0.24635 0.51256 0.27651 0.51318 0.27606 0.51282 0.26955 0.51102 0.26945 0.51036 0.26238 0.51112 0.27091 0.51277 0.26972 0.51011 0.26310 0.51712 0.23264 0.51582 0.24518 0.51739 0.23814 0.51020 0.26364 0.51115 0.26979 0.51116 0.26827 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 N 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 H -0.044062 0.512562 -0.543317 -0.537242 -0.456035 0.138819 0.497834 -0.532679 -0.693187 -0.711197 -0.311491 -0.355545 -0.563374 -0.673195 0.219134 0.217442 0.210411 0.236086 0.241157 0.210933 0.210760 0.217636 0.219526 0.227261 0.217968 0.217506 0.226789 0.250239 0.239000 0.244473 0.226161 0.219054 0.220573 0.00000 -1.49069526e-01 -1.90231350e-01 9.83197108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3789 -0.4835 2.4990 2.5734 -71.2823 -88.6808 -86.7017 -1.1316 -1.0577 -0.2015 10.9393 -6.4592 -4.4801 -1.1316 -1.0577 -0.2015 -23.1866 6.5069 6.3056 5.1008 7.1924 -8.7202 -2.0645 3.6321 -2.8110 -2.9498 -4856.4990 -572.6305 -557.6653 99.5806 -68.5988 128.8733 107.5379 -62.6806 104.6389 -964.7254 -912.6358 -185.4486 26.8959 -20.2805 38.2618 0 -560.7367381 7.278E-9 1.384E-5 8.1331273,-4.802263,-3.3308644,-0.8413339,-0.786383,-0.1498294 C01 [X(C13H19N1)] -0.1490695 -0.1902313 0.9831971 @ 0.000022730 -0.000012971 0.000027010 0.000016502 -0.000011954 0.000016244 -0.000004079 0.000035094 0.000041559 -0.000016104 -0.000006231 -0.000034036 0.000021099 -0.000010273 0.000002404 0.000005159 -0.000003709 -0.000047615 -0.000001924 -0.000016669 -0.000034612 0.000019008 -0.000021790 0.000016892 0.000002993 -0.000014299 -0.000009454 -0.000007051 0.000021032 -0.000002516 -0.000016659 0.000006366 0.000010568 0.000005380 -0.000007114 0.000005561 -0.000036681 0.000037888 0.000008159 0.000003411 0.000015368 0.000004152 -0.000002123 -0.000002439 -0.000010586 0.000001081 -0.000011565 -0.000008007 0.000003743 0.000005774 0.000001814 -0.000001290 0.000009878 0.000008433 -0.000020020 0.000003641 0.000007015 -0.000012017 0.000014325 -0.000008887 -0.000004420 -0.000002602 -0.000004077 0.000000073 -0.000002983 0.000005094 -0.000007537 0.000004395 0.000001043 -0.000001316 -0.000000527 -0.000005308 0.000003566 -0.000001024 -0.000000381 0.000008602 0.000011440 -0.000006043 0.000005886 -0.000003708 0.000006666 0.000011036 0.000001956 0.000003767 -0.000001910 -0.000004717 -0.000002998 0.000005325 -0.000011782 0.000001106 -0.000000119 -0.000002673 0.000002025 -0.000000239 -0.000010689 0.000003430 -0.000002105 -0.000007437 0.000001577 170.14579999999995 AuxInfo=1/0/N:9,10,14,3,4,8,12,11,5,13,2,7,6,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:33N2C3CCC3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;;s7;s3;s4;s6;s7s11;s1s7;s8;s3;s3;s4;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000247869 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:9,10,14,3,4,8,12,11,5,13,2,7,6,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:33N2C3CCC3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;;s7;s3;s4;s6;s7s11;s1s7;s8;s3;s3;s4;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9108.inp" -scrdir="/scratch/" chk=000247869-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 000247869 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 14 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 1 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 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 1.0078250 2 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 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 (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| 0.000244 0.000051 0.093791 0.030107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715413e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.8250386884 178 412 178 52 52 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 33 33 33 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 0 170.14579999999995 AuxInfo=1/0/N:9,10,14,3,4,8,12,11,5,13,2,7,6,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:33N2C3CCC3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;;s7;s3;s4;s6;s7s11;s1s7;s8;s3;s3;s4;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692135 0.000000 4.845280 1.525991 0.000000 4.460564 1.527382 2.602007 0.000000 2.403679 1.372357 2.493978 2.566708 0.000000 1.381273 2.587846 3.930079 3.198005 1.478009 0.000000 2.462631 5.344554 6.751764 5.528436 4.304237 2.830269 0.000000 3.840299 6.849779 8.267586 6.941014 5.819591 4.347497 1.518461 0.000000 5.960449 2.565826 1.553214 3.186348 3.578319 4.899568 7.641373 9.145354 0.000000 5.632867 2.585093 3.038197 1.550451 3.769528 4.513696 6.765767 8.124537 3.619728 0.000000 2.436907 3.245300 4.718020 3.251080 2.577683 1.426539 2.451053 3.858119 5.409396 4.652037 0.000000 2.825584 4.627543 6.103970 4.549512 3.843192 2.452416 1.418139 2.571675 6.811422 5.855043 1.409055 0.000000 1.359660 4.888500 6.142937 5.418496 3.665006 2.356790 1.419784 2.564706 7.196527 6.603163 2.755280 2.409593 0.000000 4.689448 7.442744 8.906179 7.313821 6.560688 5.127522 2.554042 1.552957 9.872241 8.286109 4.581618 3.335924 3.502490 0.000000 4.680940 2.160531 1.105816 3.527755 2.556646 4.025319 6.829460 8.336384 2.180083 4.048735 5.050004 6.375077 6.030182 9.076960 0.000000 5.457101 2.175137 1.108431 2.861744 3.232665 4.607085 7.374862 8.869769 2.177183 2.702941 5.395401 6.752983 6.744068 9.355391 1.774691 0.000000 5.086813 2.170626 3.012353 1.111525 3.171871 3.730180 5.920173 7.297753 3.041537 2.174787 3.497312 4.772318 5.974280 7.758811 3.979143 3.433998 0.000000 4.003887 2.164012 3.517548 1.103886 2.688605 2.782190 4.701548 6.040732 4.226762 2.166033 2.559640 3.701884 4.756130 6.299738 4.302942 3.781101 1.773363 0.000000 2.519248 2.118475 2.640927 3.536986 1.098777 2.146209 4.770528 6.244907 3.773554 4.587579 3.438905 4.565652 3.862408 7.091648 2.221524 3.400765 4.117817 3.762983 0.000000 4.555579 7.305742 8.734435 7.316883 6.330678 4.866874 2.161830 1.107589 9.457101 8.577788 4.139999 2.771461 3.375965 2.180888 8.849189 9.409455 7.516166 6.431321 6.803588 0.000000 4.024108 7.390424 8.726745 7.667583 6.236843 4.816496 2.158117 1.106854 9.662731 8.860099 4.594002 3.443162 2.671469 2.181595 8.661610 9.346330 8.076495 6.830362 6.484438 1.776913 0.000000 6.430174 2.849718 2.213140 2.896698 4.058715 5.234410 7.861839 9.335111 1.105328 3.130734 5.497433 6.883030 7.587606 9.957860 3.111114 2.551565 2.517961 3.971095 4.497710 9.595328 9.959702 0.000000 6.826777 3.519365 2.200879 4.188567 4.472620 5.864272 8.644491 10.155866 1.105410 4.370386 6.472121 7.872953 8.108184 10.895981 2.514181 2.506415 4.084569 5.252258 4.477845 10.492583 10.624644 1.785310 0.000000 5.776892 2.833075 2.202086 3.558751 3.534690 4.723717 7.347965 8.825725 1.104987 4.350206 5.156638 6.510686 6.953039 9.693928 2.539450 3.102036 3.228725 4.473019 3.674029 9.043598 9.314214 1.786938 1.789767 0.000000 6.291315 3.526680 4.098655 2.190545 4.628946 5.141610 7.080413 8.337090 4.495532 1.105307 5.007163 6.071943 7.112417 8.355043 5.131504 3.781805 2.517850 2.460774 5.539112 8.729368 9.164515 3.817715 5.250077 5.164939 0.000000 6.354266 2.913396 2.805387 2.218171 4.245402 5.226415 7.665654 9.070337 3.075459 1.104507 5.460903 6.743507 7.426394 9.317360 3.857216 2.308645 2.531758 3.102590 4.913513 9.499091 9.773551 2.485163 3.632797 3.970429 1.782677 0.000000 5.463167 2.836762 3.251661 2.202493 3.822790 4.547468 6.746731 8.079738 4.193696 1.105150 4.897581 6.027264 6.440297 8.141337 4.087168 2.695757 3.103396 2.553555 4.528402 8.660960 8.746369 3.921235 4.845051 4.982603 1.787187 1.787806 0.000000 3.421592 3.064398 4.493441 2.725400 2.837964 2.189897 3.440880 4.741646 4.926806 4.170648 1.092902 2.173002 3.846421 5.383291 5.016885 5.177112 2.676081 2.137746 3.821386 4.863819 5.557305 4.838590 6.025874 4.667778 4.418723 4.916206 4.646468 0.000000 3.922323 5.357134 6.843604 5.031753 4.745084 3.447991 2.183019 2.795178 7.400032 6.296721 2.174791 1.097135 3.415694 3.372175 7.219027 7.485183 5.081963 4.141158 5.540828 2.630274 3.810370 7.340618 8.489640 7.069380 6.342396 7.196802 6.578405 2.503220 0.000000 2.083565 5.762263 6.909240 6.399004 4.487008 3.328303 2.184437 2.781196 8.033693 7.513677 3.853023 3.416170 1.098647 3.659280 6.667283 7.473043 7.009398 5.764187 4.478344 3.688733 2.450242 8.503604 8.883465 7.795852 8.059119 8.321843 7.249643 4.943362 4.342326 0.000000 4.472156 7.297805 8.709012 7.239360 6.408291 5.059376 2.823720 2.203208 9.810237 8.087469 4.772067 3.736364 3.366196 1.104787 8.834928 9.062996 7.828499 6.243165 6.875563 3.105373 2.542978 9.940063 10.791329 9.728761 8.209099 9.125958 7.799119 5.648609 4.015362 3.368336 0.000000 5.694237 8.538976 10.001724 8.398287 7.637425 6.191950 3.510028 2.203029 10.951270 9.364244 5.619531 4.313162 4.438472 1.105394 10.155346 10.459725 8.810976 7.375395 8.136252 2.515258 2.520085 11.033112 11.978584 10.742278 9.394327 10.402503 9.220043 6.391729 4.209185 4.433039 1.790710 0.000000 4.953115 7.204554 8.709726 6.857357 6.493753 5.101745 2.823803 2.205295 9.600167 7.767326 4.328936 3.120775 3.947737 1.105257 9.013185 9.120779 7.239119 5.793851 7.172970 2.547651 3.107346 9.566291 10.654043 9.462862 7.709468 8.821817 7.694097 4.958679 2.909967 4.354974 1.784487 1.789844 0.000000 C13H19N 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 0 170.14579999999995 AuxInfo=1/0/N:9,10,14,3,4,8,12,11,5,13,2,7,6,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:33N2C3CCC3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;;s7;s3;s4;s6;s7s11;s1s7;s8;s3;s3;s4;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6359720 0.2714279 0.2520419 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= 7503 NPrTT= 37479 LenC2= 6774 LenP2D= 22244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.18D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.445121970922 -560.545873996719 -0.100752025796 -560.727271549779 -0.181397553060 -560.724212564998 0.003058984780 -560.735486152004 -0.011273587005 -560.736625523015 -0.001139371011 -560.736667496400 -0.000041973386 -560.736670599822 -0.000003103421 -560.736744991968 -0.000074392146 -560.736745053060 -0.000000061092 -560.736745184756 -0.000000131696 -560.736745275727 -0.000000090972 -560.736745283231 -0.000000007504 -560.736745283786 -0.000000000555 -560.736745283825 -0.000000000039 -560.736745283839 -0.000000000014 -560.736745284 16 5.576879513663e+02 -2.964366366898e+03 1.014116631560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783565. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 4.94D+02 1.80D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 1.21D+02 1.60D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 2.78D-01 4.56D-02. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 4.27D-05 7.51D-04. 46 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 4.06D-09 5.86D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 1.54D-13 3.21D-08. 1 vectors produced by pass 6 Test12= 6.55D-15 1.00D-09 XBig12= 1.60D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.592 -4.282 127.680 0.252 13.544 106.157 400.325 -21.423 231.236 2.044 51.945 189.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.800S 2018-01-28T08:31:56.000+01:00 -13.98700 -9.93798 -9.92570 -9.91608 -9.91494 -9.90897 -9.90881 -9.90477 -9.89744 -9.89353 -9.88928 -9.88851 -9.88544 -9.88440 -0.85467 -0.74567 -0.73880 -0.70490 -0.67676 -0.67445 -0.63940 -0.58919 -0.56789 -0.55768 -0.55106 -0.52388 -0.47536 -0.44160 -0.43855 -0.41613 -0.40896 -0.39444 -0.38569 -0.37954 -0.37216 -0.36095 -0.35850 -0.34720 -0.34064 -0.33003 -0.32648 -0.32052 -0.31234 -0.30650 -0.30056 -0.29982 -0.28827 -0.27401 -0.24954 -0.24351 -0.19220 -0.19143 -0.06194 -0.04884 0.01327 0.07757 0.08693 0.09150 0.09849 0.10435 0.10656 0.11074 0.13016 0.13330 0.14000 0.14612 0.15035 0.15581 0.15965 0.16511 0.16862 0.16947 0.17574 0.17640 0.18328 0.18638 0.19713 0.19808 0.20173 0.20862 0.22153 0.22420 0.22703 0.24027 0.24431 0.25227 0.25936 0.26748 0.27635 0.28793 0.29085 0.29984 0.31441 0.32269 0.32627 0.33131 0.33783 0.35105 0.35602 0.36239 0.37591 0.38237 0.38672 0.38887 0.40810 0.40932 0.41824 0.42537 0.42729 0.43632 0.44985 0.46478 0.48675 0.49246 0.49594 0.51077 0.52319 0.53538 0.54283 0.56377 0.57808 0.58457 0.60483 0.62555 0.65716 0.67308 0.67837 0.71043 0.72869 0.75784 0.78811 0.86125 0.87460 0.89822 0.92679 0.94504 0.95354 0.96438 0.97129 0.99815 1.00649 1.02032 1.03032 1.05193 1.06470 1.07706 1.08907 1.09596 1.10275 1.11280 1.12168 1.12237 1.13526 1.17128 1.18501 1.23356 1.24182 1.25406 1.33845 1.34722 1.36488 1.40330 1.43463 1.50699 22.34222 22.45989 22.53871 22.57360 22.58416 22.58631 22.62897 22.64432 22.65814 22.66794 22.67489 22.75004 22.77179 31.55705 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 N 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 H -0.043984 0.512326 -0.543084 -0.537281 -0.455877 0.138759 0.497928 -0.532720 -0.693225 -0.711196 -0.311620 -0.355489 -0.563418 -0.673149 0.219097 0.217387 0.210461 0.236097 0.241121 0.210931 0.210757 0.217647 0.219520 0.227248 0.217975 0.217503 0.226794 0.250302 0.238957 0.244482 0.226156 0.219037 0.220557 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 N C C C C C C C C C C C C C -0.043984 0.512326 -0.106599 -0.090722 -0.214756 0.138759 0.497928 -0.111032 -0.028810 -0.048923 -0.061318 -0.116532 -0.318936 -0.007400 0.00000 1.10544021e-01 8.44569822e-01 5.47399376e-01 2.44592149e+02 -4.28220976e+00 1.27679976e+02 2.52143512e-01 1.35444071e+01 1.06156720e+02 -7.5033 -2.4778 -0.0009 -0.0008 -0.0007 10.3194 24.6039 33.1181 54.2285 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 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 24.4191 33.0430 54.1700 66.6839 91.5453 133.6861 138.0450 194.0321 207.1153 214.5568 236.1371 259.2678 272.7440 310.8963 328.2069 365.4100 404.4108 438.5823 498.2114 548.3033 569.2748 588.4887 640.7650 721.9651 756.1900 775.9484 782.6429 784.0548 805.2106 841.6771 847.5206 891.3223 933.4305 944.9752 963.4902 972.0724 1003.0146 1010.1095 1034.3844 1049.5657 1053.6474 1062.9726 1086.1382 1092.2101 1137.0835 1189.0788 1220.9187 1237.9951 1246.8713 1250.8580 1264.5280 1290.8888 1314.3107 1315.6381 1316.4488 1329.3445 1369.0832 1379.6436 1383.6040 1388.4528 1391.6712 1460.9205 1463.0773 1469.1470 1472.2524 1472.9794 1476.0587 1481.3449 1484.5085 1487.9758 1493.8391 1546.1953 1588.5004 1647.3764 2952.1576 2978.7274 2979.9268 2980.0723 2982.5610 2983.7903 3034.6257 3036.4615 3045.8129 3076.0869 3078.1224 3078.9096 3081.3467 3084.5438 3085.6247 3101.5136 3104.4657 3120.1211 3168.4229 2.8037 2.7779 3.6768 2.7695 2.5491 2.6472 2.5995 1.5414 1.2487 1.8173 1.5315 2.0857 2.8697 2.3462 2.1299 2.6929 3.3011 4.4743 2.8059 2.9116 2.4638 3.3313 6.2717 3.8938 2.9992 2.6516 1.2450 1.2025 1.5025 2.2171 1.7810 1.5642 1.4091 1.6945 2.6180 1.3530 2.4699 2.1672 2.2269 1.5472 1.8764 2.0009 1.7394 1.6529 1.4129 1.7488 2.7757 1.5696 1.2802 1.4066 1.3845 1.6321 1.5372 1.5228 3.6739 1.5518 1.5851 1.7206 1.2868 1.1981 1.2198 1.0872 2.2832 1.0911 1.0841 1.0620 1.0591 1.0504 1.0430 1.0974 1.0760 5.1351 6.1723 7.8902 1.0678 1.0516 1.0395 1.0396 1.0579 1.0379 1.1014 1.0986 1.0912 1.0995 1.0997 1.1002 1.1010 1.1010 1.0999 1.0912 1.0883 1.0902 1.0947 0.0010 0.0018 0.0064 0.0073 0.0126 0.0279 0.0292 0.0342 0.0316 0.0493 0.0503 0.0826 0.1258 0.1336 0.1352 0.2119 0.3181 0.5071 0.4103 0.5157 0.4704 0.6797 1.5172 1.1958 1.0105 0.9406 0.4493 0.4356 0.5740 0.9254 0.7537 0.7322 0.7234 0.8915 1.4319 0.7533 1.4640 1.3028 1.4038 1.0042 1.2274 1.3320 1.2090 1.1617 1.0763 1.4569 2.4378 1.4173 1.1726 1.2967 1.3043 1.6025 1.5645 1.5529 3.7514 1.6157 1.7506 1.9296 1.4514 1.3608 1.3919 1.3672 2.8796 1.3876 1.3845 1.3576 1.3596 1.3580 1.3543 1.4316 1.4147 7.2332 9.1763 12.6160 5.4832 5.4976 5.4386 5.4394 5.5446 5.4440 5.9757 5.9677 5.9646 6.1299 6.1387 6.1447 6.1590 6.1720 6.1703 6.1843 6.1797 6.2534 6.4748 0.0434 0.0557 1.9720 0.2951 0.3464 0.4995 0.1172 0.1264 0.1078 0.2607 0.8425 0.3080 0.4096 0.4466 0.1836 2.5846 2.7669 0.5416 3.5897 1.8585 13.0947 7.1989 2.3551 0.9686 1.0011 0.4854 4.4711 3.0889 8.9174 11.5816 6.3531 36.8786 7.2729 14.7186 6.4890 0.1603 4.5577 2.3788 4.1738 1.2753 1.0869 21.4298 8.1239 19.2733 5.2055 0.4104 0.5488 0.3171 3.0460 2.8507 2.9024 3.3912 5.6158 0.7005 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