Gaussian 09 GINC-KIMIK2035 CBGUSER 000287129 EM64L-G09RevD.01 15-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 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,3,4,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:34ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19416.inp" -scrdir="/scratch/" chk=000287129.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 000287129 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 2 16 7 4 5 8 6 9 7 10 7 11 12 22 13 23 14 24 15 25 14 26 15 27 28 29 17 18 19 30 20 31 21 32 21 33 34 1.3983 1.4123 1.2983 1.4743 1.434 1.3835 1.4336 1.3833 1.4947 1.3824 1.4897 1.3823 1.4104 1.0873 1.4107 1.0871 1.4105 1.0897 1.4107 1.0906 1.3922 1.0898 1.3921 1.0899 1.0894 1.0893 1.3962 1.4061 1.3984 1.0887 1.3942 1.086 1.3983 1.0899 1.4013 1.0898 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 5 8 8 6 9 9 7 10 10 7 11 11 5 6 6 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 111.7678 113.1334 108.447 131.1952 120.3578 108.2473 131.2786 120.4741 108.7147 121.0302 130.2552 109.0021 120.9488 130.0491 121.3849 133.0261 105.589 118.4049 121.2229 120.3721 118.3181 121.3056 120.3763 118.1703 121.0624 120.7673 118.2205 120.9746 120.8049 121.0904 119.0394 119.8702 121.1292 119.0099 119.861 120.9463 119.0662 119.9875 120.9093 119.0997 119.991 126.4558 110.8149 122.7292 117.919 120.926 121.155 117.983 120.3345 121.6825 120.6983 119.3922 119.9094 120.5369 119.5821 119.881 120.1335 120.0092 119.8573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 2 2 1 1 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 22 22 4 4 23 23 5 5 24 24 6 6 25 25 8 8 26 26 9 9 27 27 1 1 18 18 1 1 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 16 16 7 7 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 17 18 5 6 6 9 6 9 7 10 7 10 12 22 12 22 7 11 7 11 13 23 13 23 2 6 2 6 14 24 14 24 2 5 2 5 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 179.9959 0.0029 -179.9987 179.9992 -0.0006 -0.0001 179.9999 179.9994 -0.0006 -0.0001 179.9997 -179.9997 0.0002 -179.9996 0.0005 -0.0001 179.9999 0.0003 -179.9997 -179.9997 0.0003 179.9999 0.0 -0.0001 180.0 -179.9996 0.0003 0.0006 -179.9995 -0.0001 179.9998 179.9997 -0.0004 179.9995 -0.0004 -0.0005 179.9996 -0.0003 179.9997 179.9997 -0.0002 0.0 -179.9999 180.0 0.0 -0.0001 179.9999 179.9998 -0.0002 0.0 180.0 -179.9999 0.0001 0.0001 -179.9998 -180.0 0.0002 0.0001 -179.9999 -180.0 0.0 0.0002 180.0 -179.9999 0.0 -179.9998 0.0005 0.002 -179.9977 179.9998 -0.0007 -0.0018 179.9978 -0.0005 179.9991 179.9992 -0.0012 0.0001 -179.9999 -179.9994 0.0006 -0.0011 179.9985 179.9993 -0.0012 0.0013 -179.9983 -179.9987 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10036 LenP2D= 32463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00777 0.01072 0.01333 0.01486 0.01538 0.01624 0.01709 0.01728 0.01804 0.01968 0.02023 0.02025 0.02045 0.02074 0.02075 0.02080 0.02081 0.02087 0.02093 0.02105 0.02110 0.02120 0.02120 0.02132 0.02133 0.02134 0.02178 0.02178 0.02196 0.02200 0.03033 0.13739 0.15955 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16036 0.16117 0.19830 0.21999 0.22003 0.22004 0.22173 0.22606 0.22761 0.23699 0.24341 0.24518 0.24914 0.24963 0.25157 0.27876 0.31300 0.31816 0.34573 0.34761 0.34811 0.34827 0.34838 0.34844 0.34859 0.34869 0.34890 0.34994 0.35134 0.35151 0.35250 0.35402 0.36158 0.37225 0.38134 0.40493 0.41268 0.41340 0.41790 0.42809 0.43146 0.44369 0.44676 0.45637 0.45848 0.45911 0.46471 0.47162 0.47265 0.47696 0.48490 0.51148 0.54056 0.75370 RFO step: Lambda=-2.09096876D-08. 1 2 3 0.00133219 0.00000124 0.00000000 0.00000063 0.00000000 0.00000000 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 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 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 2.75281 2.69277 2.50011 2.79591 2.70192 2.66018 2.71401 2.65740 2.81467 2.65745 2.80729 2.66501 2.67871 2.07018 2.67950 2.06994 2.67761 2.06745 2.67885 2.06191 2.67919 2.07051 2.67582 2.07063 2.06996 2.07002 2.66718 2.66996 2.67036 2.06215 2.66665 2.06843 2.67260 2.07074 2.67450 2.07017 2.06934 1.96627 1.93678 1.88911 2.29549 2.09859 1.89826 2.28201 2.10291 1.89078 2.11540 2.27700 1.88198 2.10447 2.29673 2.08482 2.33372 1.86464 2.07136 2.11368 2.09814 2.07316 2.11202 2.09801 2.06576 2.10513 2.11229 2.06980 2.10207 2.11132 2.10921 2.08850 2.08548 2.10764 2.08878 2.08676 2.10605 2.09023 2.08690 2.10839 2.08739 2.08741 2.16649 1.99307 2.12361 2.06683 2.09201 2.12434 2.07727 2.08767 2.11825 2.11136 2.07866 2.09316 2.10143 2.08353 2.09822 2.08586 2.09896 2.09836 -3.12903 0.03369 -3.11247 -3.13729 0.00578 -0.00047 3.14088 3.14081 -0.00103 -0.00014 3.14065 -3.14146 -0.00067 -3.14082 0.00044 0.00043 -3.14150 0.00088 3.14123 -3.14049 -0.00014 -3.14109 0.00034 0.00023 -3.14152 -3.13981 0.00067 0.00269 -3.14002 0.00052 -3.14071 3.14111 -0.00012 3.13930 -0.00095 -0.00086 -3.14112 -0.00016 3.14145 3.13985 -0.00172 -0.00006 3.14119 -3.14132 -0.00006 -0.00001 3.14144 -3.14145 0.00000 -0.00014 3.14159 3.14108 -0.00037 0.00037 -3.14114 -3.14123 0.00043 -0.00008 3.14137 -3.14134 0.00012 -0.00029 3.14122 3.14144 -0.00023 3.13614 -0.00564 -0.00056 3.14084 -3.13626 0.00571 0.00089 -3.14032 -0.00015 -3.14129 -3.14155 0.00049 -0.00051 -3.14159 3.14069 -0.00039 0.00051 -3.14115 -3.14154 -0.00001 -0.00017 3.14148 3.14090 -0.00063 -0.00004 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00066 0.00171 0.00153 0.00033 0.00008 0.00002 0.00006 -0.00003 0.00001 -0.00012 -0.00006 -0.00008 -0.00002 0.00006 0.00003 0.00001 -0.00002 0.00008 0.00004 0.00005 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00017 -0.00008 0.00011 0.00003 0.00002 0.00009 0.00009 0.00007 -0.00016 0.00012 -0.00010 -0.00002 0.00002 -0.00007 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00019 -0.00025 0.00000 -0.00007 0.00022 0.00027 0.00005 0.00010 -0.00004 0.00000 0.00002 0.00007 -0.00005 -0.00001 -0.00010 -0.00006 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00004 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-0.00002 0.00000 0.00002 -0.00004 0.00017 -0.00010 0.00011 0.00003 0.00003 0.00010 0.00010 0.00009 -0.00016 0.00015 -0.00010 -0.00001 0.00003 -0.00007 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00024 -0.00033 0.00000 -0.00009 0.00028 0.00034 0.00006 0.00013 -0.00005 0.00000 0.00004 0.00009 -0.00007 -0.00001 -0.00013 -0.00007 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00004 2.75283 2.69272 2.50008 2.79590 2.70192 2.66018 2.71400 2.65741 2.81469 2.65744 2.80733 2.66500 2.67876 2.07019 2.67954 2.06996 2.67767 2.06745 2.67891 2.06190 2.67916 2.07051 2.67580 2.07063 2.06996 2.07002 2.66718 2.66999 2.67041 2.06215 2.66662 2.06846 2.67259 2.07075 2.67456 2.07017 2.06935 1.96631 1.93673 1.88911 2.29549 2.09858 1.89827 2.28205 2.10287 1.89079 2.11541 2.27699 1.88199 2.10452 2.29668 2.08482 2.33374 1.86462 2.07137 2.11372 2.09809 2.07318 2.11207 2.09794 2.06576 2.10519 2.11223 2.06978 2.10213 2.11127 2.10920 2.08843 2.08555 2.10765 2.08871 2.08682 2.10604 2.09016 2.08698 2.10837 2.08735 2.08746 2.16650 1.99310 2.12357 2.06685 2.09206 2.12428 2.07730 2.08759 2.11829 2.11136 2.07863 2.09320 2.10143 2.08354 2.09821 2.08585 2.09898 2.09836 -3.12983 0.03589 -3.11049 -3.13691 0.00588 -0.00044 3.14094 3.14079 -0.00101 -0.00026 3.14058 -3.14155 -0.00070 -3.14076 0.00046 0.00044 -3.14152 0.00096 3.14127 -3.14044 -0.00014 -3.14114 0.00032 0.00023 -3.14150 -3.13984 0.00084 0.00259 -3.13991 0.00055 -3.14068 3.14121 -0.00002 3.13939 -0.00111 -0.00072 -3.14122 -0.00017 3.14148 3.13978 -0.00175 -0.00006 3.14118 -3.14128 -0.00004 -0.00001 3.14146 -3.14147 -0.00001 -0.00016 3.14158 3.14107 -0.00038 0.00039 -3.14113 -3.14126 0.00041 -0.00009 3.14137 -3.14133 0.00013 -0.00030 3.14121 3.14142 -0.00025 3.13589 -0.00597 -0.00057 3.14076 -3.13598 0.00606 0.00096 -3.14019 -0.00020 -3.14128 -3.14152 0.00058 -0.00058 3.14158 3.14056 -0.00046 0.00055 -3.14110 -3.14155 -0.00002 -0.00016 3.14150 3.14086 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.007961 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.206700e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 2 16 7 4 5 8 6 9 7 10 7 11 12 22 13 23 14 24 15 25 14 26 15 27 28 29 17 18 19 30 20 31 21 32 21 33 34 1.4567 1.425 1.323 1.4795 1.4298 1.4077 1.4362 1.4062 1.4895 1.4063 1.4856 1.4103 1.4175 1.0955 1.4179 1.0954 1.4169 1.094 1.4176 1.0911 1.4178 1.0957 1.416 1.0957 1.0954 1.0954 1.4114 1.4129 1.4131 1.0912 1.4111 1.0946 1.4143 1.0958 1.4153 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 5 8 8 6 9 9 7 10 10 7 11 11 5 6 6 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 112.659 110.9694 108.2379 131.5216 120.2405 108.7625 130.7498 120.4877 108.3339 121.2034 130.4628 107.8296 120.5773 131.593 119.4515 133.7124 106.8361 118.6804 121.1048 120.2148 118.7835 121.0096 120.2069 118.3593 120.6151 121.0255 118.5906 120.4395 120.9698 120.8486 119.6622 119.4892 120.7591 119.6785 119.5624 120.6678 119.7615 119.5708 120.8017 119.5987 119.5995 124.131 114.1946 121.6739 118.4209 119.8636 121.7155 119.0188 119.6145 121.3666 120.972 119.0985 119.9295 120.4033 119.3774 120.2193 119.5111 120.2615 120.2274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 2 2 1 1 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 22 22 4 4 23 23 5 5 24 24 6 6 25 25 8 8 26 26 9 9 27 27 1 1 18 18 1 1 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 16 16 7 7 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 17 18 5 6 6 9 6 9 7 10 7 10 12 22 12 22 7 11 7 11 13 23 13 23 2 6 2 6 14 24 14 24 2 5 2 5 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -179.2803 1.9303 -178.3313 -179.7536 0.3309 -0.0267 179.9591 179.9552 -0.059 -0.0081 179.9459 -179.9924 -0.0384 -179.9555 0.025 0.0246 -179.9949 0.0505 179.9793 -179.9371 -0.0083 -179.9714 0.0197 0.013 -179.9959 -179.8978 0.0384 0.1539 -179.9098 0.0296 -179.9494 179.9722 -0.0068 179.8685 -0.0547 -0.0495 -179.9726 -0.009 179.9919 179.9004 -0.0987 -0.0036 179.9771 -179.9844 -0.0036 -0.0007 179.9911 -179.9918 0.0 -0.0083 179.9997 179.9706 -0.0215 0.0214 -179.9743 -179.9795 0.0248 -0.0046 179.9874 -179.9854 0.0067 -0.0169 179.9788 179.9913 -0.013 179.6873 -0.3233 -0.0322 179.9571 -179.6943 0.3274 0.0512 -179.9271 -0.0084 -179.9825 -179.9976 0.0283 -0.0295 180.0 179.9483 -0.0221 0.0291 -179.9744 -179.9971 -0.0005 -0.0097 179.9937 179.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,3,4,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:34ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398293 0.000000 4.609975 3.606274 0.000000 4.245844 3.659200 1.474310 0.000000 3.668670 2.437367 1.433986 2.359629 0.000000 2.870820 2.558090 2.356363 1.433613 2.376954 0.000000 2.251028 1.298266 2.380300 2.380138 1.494688 1.489664 0.000000 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0.2333 0.6221 -2.6607 -3.6950 1.5461 0.9141 -7.7137 1.9477 0.2972 -3.8041 1.7068 0.4607 0.3928 -6378.8483 -2351.7955 -172.2989 -134.0144 -30.6410 -132.0635 71.7572 -65.1437 139.4941 -1452.9655 -1406.7226 -530.8835 4.2389 -17.2458 -60.1712 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 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,3,4,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:34ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456726 0.000000 4.637795 3.605957 0.000000 4.262054 3.669013 1.479533 0.000000 3.701358 2.430354 1.429795 2.357420 0.000000 2.885158 2.583314 2.370357 1.436193 2.388952 0.000000 2.291679 1.323002 2.366974 2.361364 1.489460 1.485551 0.000000 5.993903 4.855548 1.407706 2.632864 2.460345 3.753691 3.703346 0.000000 5.335611 4.966202 2.623497 1.406236 3.737109 2.467687 3.698566 3.330655 0.000000 4.495305 3.053668 2.470880 3.697770 1.406263 3.772419 2.629568 2.867343 5.026946 0.000000 2.974058 3.337430 3.708469 2.472275 3.780526 1.410263 2.641438 5.040761 2.867054 5.139807 0.000000 6.507373 5.184142 2.430287 3.866037 2.808105 4.745998 4.277173 1.417512 4.723985 2.463135 6.121862 0.000000 5.368530 5.383685 3.862383 2.430678 4.737530 2.817634 4.279865 4.726210 1.417929 6.112669 2.463796 6.099898 0.000000 5.881072 4.454166 2.820149 4.276693 2.424501 4.754599 3.865534 2.465853 5.416393 1.416929 6.163624 1.417766 6.682303 0.000000 4.373385 4.722371 4.278758 2.819252 4.754103 2.431419 3.873495 5.422530 2.463571 6.158439 1.417588 6.685190 1.415981 6.994369 0.000000 1.424952 2.398311 5.922486 5.668374 4.826361 4.307688 3.556708 7.227178 6.760444 5.342020 4.316229 7.575291 6.752460 6.758922 5.676370 0.000000 2.505887 2.783961 6.359885 6.415797 5.071465 5.185446 4.102789 7.531524 7.645201 5.210196 5.475928 7.617844 7.834158 6.589316 6.878376 1.411409 0.000000 2.382636 3.675837 7.017399 6.532007 6.054926 5.104737 4.673565 8.376371 7.448240 6.695374 4.726564 8.846936 7.180039 8.109100 5.931716 1.412881 2.466273 0.000000 3.765893 4.196362 7.769866 7.814339 6.466172 6.552925 5.513569 8.924031 9.019302 6.508908 6.723240 8.948498 9.133566 7.852341 8.097248 2.426397 1.413093 2.826133 0.000000 3.689157 4.831395 8.312531 7.909784 7.257505 6.490925 5.948292 9.641819 8.854761 7.739956 6.135124 10.006997 8.584547 9.154872 7.318296 2.433487 2.838714 1.411131 2.444418 0.000000 4.233964 5.046658 8.648187 8.478692 7.440272 7.118844 6.305267 9.891874 9.564520 7.667272 7.011916 10.059344 9.474083 9.049395 8.297984 2.812807 2.460480 2.452709 1.414280 1.415287 0.000000 6.809672 5.781662 2.185198 2.959302 3.461077 4.296162 4.551225 1.095494 3.176571 3.962794 5.429252 2.184582 4.587117 3.456820 5.532901 8.107467 8.511646 9.182641 9.915261 10.491988 10.827672 0.000000 6.352474 5.851492 2.941961 2.182761 4.272821 3.467364 4.542815 3.167467 1.095368 5.410912 3.962383 4.578582 2.184768 5.521732 3.454528 7.774811 8.588028 8.515629 9.979865 9.918266 10.586127 2.660666 0.000000 4.300134 2.861101 3.463754 4.532924 2.177512 4.309993 2.936281 3.961378 5.913912 1.094048 5.574604 3.458919 6.883032 2.191489 6.741316 4.875819 4.488872 6.278649 5.694591 7.179747 6.938999 5.056839 6.397176 0.000000 2.383297 3.207429 4.546169 3.463513 4.325615 2.176816 2.954126 5.929087 3.958164 5.580215 1.091114 6.894470 3.455818 6.750110 2.189055 3.553247 4.841793 3.746420 5.977645 5.140771 6.112008 6.415269 5.053497 5.820020 0.000000 7.602160 6.269888 3.424661 4.791529 3.903691 5.780817 5.371434 2.178773 5.474168 3.449806 7.133074 1.095665 6.883884 2.177129 7.596830 8.655870 8.650651 9.937463 9.958471 11.085243 11.101888 2.511047 5.140584 4.357914 7.945035 0.000000 6.404961 6.475696 4.784669 3.424717 5.770158 3.913287 5.373933 5.472208 2.179377 7.122332 3.450758 6.880792 1.095728 7.591839 2.176369 7.766413 8.888509 8.101345 10.166464 9.492370 10.445399 5.144037 2.511572 7.932804 4.354988 7.568329 0.000000 6.641822 5.187423 3.915423 5.370559 3.420345 5.792521 4.789633 3.452204 6.506003 2.179081 7.195363 2.177773 7.777659 1.095375 8.071579 7.368703 7.005859 8.757810 8.168059 9.700644 9.446720 4.352941 6.572767 2.524592 7.722747 2.497683 8.683153 0.000000 4.890691 5.490029 5.372836 3.914573 5.793636 3.425612 4.798954 6.511874 3.450671 7.191005 2.177942 7.780563 2.176506 8.071922 1.095406 6.059767 7.361715 6.062751 8.476577 7.387898 8.498922 6.583251 4.351652 7.714603 2.520164 8.688041 2.497641 9.143537 0.000000 2.764160 2.436952 5.787596 6.079772 4.413814 5.009821 3.719056 6.843633 7.398989 4.326377 5.576076 6.777180 7.783690 5.660186 6.992802 2.171801 1.091243 3.448072 2.192929 3.929799 3.457232 7.872584 8.259988 3.505922 5.135734 7.773999 8.867903 5.996161 7.616959 0.000000 2.561556 4.005565 6.992452 6.287871 6.218744 4.856110 4.753723 8.389785 7.030629 7.054559 4.194397 9.024561 6.574857 8.441798 5.244381 2.173189 3.449172 1.094568 3.920515 2.190277 3.452480 9.097329 8.120949 6.793368 3.128918 10.120025 7.417768 9.190642 5.223325 4.337947 0.000000 4.665236 4.845252 8.303321 8.512396 6.933478 7.332001 6.163593 9.357598 9.779593 6.758274 7.638236 9.221000 10.002257 8.020339 9.034309 3.418658 2.168790 3.921920 1.095789 3.438606 2.178851 10.391631 10.693635 5.829577 6.958951 10.177325 11.056619 8.191497 9.472999 2.519828 5.016273 0.000000 4.551866 5.800065 9.187138 8.663974 8.205941 7.229526 6.841616 10.544865 9.504374 8.765038 6.696253 10.983852 9.092218 10.181876 7.758726 3.425514 3.934188 2.169808 3.440111 1.095484 2.182616 11.350615 10.587175 8.243452 5.642161 12.069643 9.929526 10.758984 7.678289 5.025233 2.518348 4.348182 0.000000 5.328673 6.117055 9.722311 9.573090 8.491702 8.213605 7.388062 10.948719 10.657550 8.650181 8.083443 11.068141 10.547034 10.012260 9.349336 3.907853 3.450883 3.444685 2.181800 2.182342 1.095048 11.897834 11.680840 7.867657 7.160524 12.096376 11.506203 10.348738 9.505400 4.363275 4.360182 2.512856 2.517940 0.000000 0.5247335 0.1829376 0.1356596 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10009 LenP2D= 32256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.34D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -860.318203111310 -860.327559685164 -0.009356573854 -860.498699519288 -0.171139834124 -860.209543553821 0.289155965467 -860.590403389620 -0.380859835799 -860.606542321872 -0.016138932252 -860.609130737780 -0.002588415908 -860.609364078506 -0.000233340726 -860.609369670658 -0.000005592152 -860.609372292017 -0.000002621359 -860.609332242385 0.000040049631 -860.609332157636 0.000000084749 -860.609332422972 -0.000000265336 -860.609332625320 -0.000000202348 -860.609332647796 -0.000000022476 -860.609332648426 -0.000000000630 -860.609332648529 -0.000000000103 -860.609332648539 -0.000000000010 -860.609332649 18 8.571289155685e+02 -4.888312505477e+03 1.727308061159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54576658e-01 -1.89563864e-01 1.34853199e-02 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 8 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 0.007103833 -0.010823990 0.001217572 -0.001677272 0.029623165 -0.002959091 0.016483374 -0.006768521 0.000994119 0.010182584 0.015928136 -0.001368078 0.005118758 -0.017858917 0.001866580 -0.000813724 0.017962508 -0.001774614 -0.032377615 -0.010239022 0.000367083 -0.010679941 0.003028707 -0.000497563 -0.007437656 -0.006962993 0.000534901 0.003662338 0.012739432 -0.001202290 0.012401655 -0.013736825 0.001614179 -0.015663553 -0.003162011 -0.000008077 -0.014321107 -0.005578822 0.000250299 0.009292879 0.012616467 -0.001056177 0.012999927 -0.006284163 0.000875772 0.001321219 -0.017372345 0.001693074 -0.011166035 0.006969620 -0.000902383 0.001057542 0.002783718 -0.000282697 0.003834633 0.007795805 -0.000652980 0.008749847 -0.008130266 0.000979752 0.010526680 0.002830945 -0.000038124 -0.004850180 -0.002602019 0.000162966 -0.005486254 -0.000105417 -0.000103990 0.002656593 0.001376855 -0.000075951 -0.000014111 -0.000253891 0.000008409 -0.003346432 0.002483061 -0.000321067 -0.001655407 -0.003819005 0.000343166 -0.001035422 0.004098885 -0.000417163 0.001232653 -0.004131798 0.000443676 -0.002478849 -0.000132646 -0.000037873 -0.002595936 -0.004548678 0.000389575 0.000754068 0.003696610 -0.000347924 0.002890827 -0.002809445 0.000330487 0.005330086 0.001386858 -0.000025572 0.032377615 0.007874933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.617486178384 -860.617496841402 -0.000010663017 -860.617496783325 0.000000058076 -860.617496865032 -0.000000081707 -860.617496888035 -0.000000023002 -860.617496890894 -0.000000002859 -860.617496890993 -0.000000000099 -860.617496890961 0.000000000032 -860.617496891 8 8.562561848632e+02 -4.859429016077e+03 1.713413880697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829655 -14.061283 -9.967009 -9.958172 -9.924549 -9.923964 -9.922309 -9.921984 -9.918449 -9.916470 -9.915840 -9.915467 -9.915350 -9.914859 -9.914086 -9.913634 -9.911072 -9.909965 -9.909816 -9.905317 -9.904646 -1.009012 -0.841510 -0.801265 -0.776542 -0.769114 -0.728262 -0.695943 -0.683519 -0.679858 -0.665655 -0.656985 -0.606406 -0.578660 -0.559207 -0.548473 -0.535883 -0.525918 -0.508791 -0.486558 -0.459742 -0.453786 -0.447756 -0.423216 -0.419676 -0.403378 -0.399422 -0.396682 -0.394974 -0.387374 -0.382389 -0.379241 -0.374450 -0.366613 -0.365076 -0.332364 -0.326241 -0.323708 -0.322161 -0.317879 -0.309620 -0.306720 -0.302413 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1.453874 1.495088 1.451723 1.344552 1.343649 1.350337 1.284197 1.440325 1.358703 1.263634 1.406241 1.258787 1.668435 1.428385 1.434012 0.976971 1.092321 1.519213 1.445742 1.437697 1.488960 1.321360 1.122391 2.147660 1.176135 1.251563 1.162765 1.242294 1.684879 1.666380 1.368493 1.384106 1.482637 1.597608 1.506962 2.988941 1.680843 1.556911 1.265360 1.324501 1.760450 1.837468 1.184020 1.236759 1.378285 1.248801 1.846098 1.157941 1.206078 1.219310 1.548180 1.299325 1.305646 1.436471 1.590003 1.339353 1.547602 1.653362 0.947016 1.007799 1.186023 1.452099 1.371764 1.262338 1.211743 1.443549 1.650832 1.284815 1.474144 1.379117 1.288418 1.772496 1.340506 1.770356 1.331064 1.601707 1.347215 1.863777 1.360602 1.363017 1.608342 1.893048 2.052673 1.787283 1.796092 1.465737 1.782208 1.543877 1.489750 1.867146 1.788724 1.527635 1.883378 1.509672 2.043166 2.088218 1.506394 2.081962 2.220679 1.886615 2.058647 2.416592 1.538907 1.546516 1.969669 2.160579 2.071382 1.479355 1.508906 1.938815 2.005765 1.868509 1.538518 1.539576 2.034639 2.114931 2.350245 2.287667 2.627711 2.457038 2.536369 3.177275 2.744131 2.578312 2.789281 2.130539 2.057603 2.073608 2.502505 2.804329 2.788486 2.151945 2.428420 2.590113 2.653571 2.348333 2.377380 2.758044 2.737889 2.691670 2.957826 2.937805 2.893008 2.841834 2.893356 2.861835 2.934852 2.861091 2.990385 2.918922 2.895640 3.011900 2.842330 2.630653 2.606471 2.683860 2.831266 2.570974 2.749695 2.781250 2.871319 2.974358 2.949142 2.956125 2.773045 2.839031 2.794402 2.864124 2.963543 2.889189 2.942274 4.072115 5.388488 57.415181 57.409418 57.406971 57.412095 57.406613 57.406072 57.407174 57.402296 57.405962 57.412903 57.396307 57.396974 57.399733 57.404645 57.390509 57.395775 57.381820 57.383291 57.380589 80.064064 105.840749 8.562561848632D+02 PT2419S 2018-04-15T17:50:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O 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 -0.266885 0.071169 0.246144 0.241982 0.244824 0.224793 -0.363957 -0.415632 -0.415182 -0.438219 -0.393742 -0.236047 -0.232638 -0.234605 -0.245869 0.381542 -0.348693 -0.400699 -0.196204 -0.193957 -0.257137 0.253151 0.254454 0.274950 0.286981 0.232055 0.232623 0.234360 0.235704 0.278506 0.250571 0.231285 0.231793 0.232576 0.00000 -9.92396 -9.92231 -9.92198 -9.91845 -9.91647 -9.91584 -9.91547 -9.91535 -9.91486 -9.91409 -9.91363 -9.91107 -9.90997 -9.90982 -9.90532 -9.90465 -1.00901 -0.84151 -0.80126 -0.77654 -0.76911 -0.72826 -0.69594 -0.68352 -0.67986 -0.66566 -0.65699 -0.60641 -0.57866 -0.55921 -0.54847 -0.53588 -0.52592 -0.50879 -0.48656 -0.45974 -0.45379 -0.44776 -0.42322 -0.41968 -0.40338 -0.39942 -0.39668 -0.39497 -0.38737 -0.38239 -0.37924 -0.37445 -0.36661 -0.36508 -0.33236 -0.32624 -0.32371 -0.32216 -0.31788 -0.30962 -0.30672 -0.30241 -0.28528 -0.26156 -0.24056 -0.23532 -0.23204 -0.22851 -0.20534 -0.19528 -0.10742 -0.06716 -0.03996 -0.03782 -0.02804 -0.00795 0.00898 0.01424 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1.24857 1.26026 1.26459 1.29536 1.31710 1.36821 1.43904 1.47970 1.48714 1.52995 1.78779 22.24023 22.26707 22.44332 22.50964 22.52579 22.55298 22.56854 22.58965 22.60609 22.62840 22.63317 22.66132 22.67387 22.69915 22.72322 22.73149 22.76633 22.78558 22.80336 31.51920 41.53299 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 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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0.94872 0.82147 -0.05360 -0.11174 0.19981 1.17434 0.81416 0.75162 0.52736 0.94112 0.90981 0.78120 0.07241 0.11975 0.24902 1.17435 0.81414 0.75038 0.54099 0.90990 0.93168 0.78669 0.05911 0.16477 0.25332 1.17443 0.81414 0.75610 0.52723 0.90965 0.93963 0.75010 -0.03782 0.11778 0.24654 1.17443 0.81418 0.75764 0.51246 0.91991 0.92719 0.75354 0.05356 0.03606 0.24540 1.17440 0.81420 0.75396 0.52689 0.93507 0.90539 0.76830 0.13946 -0.01388 0.24993 0.51596 0.23625 0.51596 0.23466 0.51405 0.21384 0.51320 0.19968 0.51558 0.25517 0.51558 0.25415 0.51547 0.25287 0.51536 0.25250 0.50988 0.21472 0.51218 0.24518 0.51570 0.25807 0.51570 0.25552 0.51557 0.25578 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 O 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 -0.285421 0.032377 0.219135 0.231433 0.213824 0.240219 -0.303029 -0.396554 -0.406061 -0.416510 -0.380795 -0.231441 -0.228712 -0.232223 -0.240350 0.374716 -0.340800 -0.385333 -0.197785 -0.194382 -0.253719 0.247781 0.249374 0.272107 0.287119 0.229251 0.230269 0.231664 0.232143 0.275401 0.242641 0.226231 0.228774 0.228655 0.00000 -4.18308101e-01 -2.06114148e-01 2.23502045e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0632 -0.5239 0.0568 1.1867 -97.6354 -101.5045 -129.9668 -0.0343 0.6156 -2.6143 12.0668 8.1977 -20.2646 -0.0343 0.6156 -2.6143 -7.5856 -0.4732 1.3955 -10.6720 2.0232 0.5193 -4.5648 1.7326 1.2848 2.6676 -6495.7011 -2375.5073 -176.3295 -142.7001 -33.1648 -132.2032 71.8557 -67.8196 145.0674 -1474.1509 -1445.6070 -542.2795 9.6907 -16.2021 -60.5126 0 -860.6174969 7.93E-9 1.277E-5 8.971407,6.0948005,-15.0662075,-0.025492,0.4576968,-1.9436681 C01 [X(C19H13N1O1)] -0.4183081 -0.2061141 0.0223502 @ -0.000042169 0.000036243 0.000025607 0.000063462 -0.000015636 -0.000002613 0.000007858 -0.000007717 0.000002238 0.000006617 0.000020526 -0.000002793 0.000010702 -0.000019465 -0.000008201 0.000001566 -0.000003773 -0.000003968 -0.000055606 -0.000002938 0.000007893 -0.000002756 0.000000658 0.000002347 -0.000000753 -0.000004816 -0.000000263 0.000003194 0.000006088 0.000001383 0.000004509 0.000002673 -0.000003897 0.000000954 0.000002952 0.000001187 -0.000002755 -0.000000338 -0.000002347 -0.000000981 0.000003199 0.000002879 -0.000002023 -0.000002224 -0.000001680 0.000021836 -0.000027163 -0.000018947 -0.000011427 0.000008879 0.000014648 0.000011799 0.000015177 -0.000006194 0.000019024 -0.000006534 0.000000217 -0.000013189 -0.000016245 0.000003189 -0.000006075 0.000017116 -0.000001441 -0.000003660 0.000004999 -0.000000794 -0.000003176 -0.000004836 -0.000001571 -0.000001258 0.000003750 0.000000617 -0.000002164 -0.000003994 -0.000001521 -0.000002959 -0.000003564 0.000002300 -0.000006110 0.000002657 -0.000004404 0.000006749 0.000001982 0.000003327 0.000002890 0.000000805 -0.000003224 0.000004051 -0.000000324 -0.000001871 -0.000007244 -0.000005481 -0.000006089 -0.000003228 0.000002112 0.000002935 0.000000278 -0.000000247 -0.000000823 0.000002045 -0.000004523 0.000001876 258.20939999999985 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,3,4,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:34ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000287129 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,3,4,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:34ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20010.inp" -scrdir="/scratch/" chk=000287129-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 000287129 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000040 0.131187 0.029657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.429642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.1414547353 236 556 236 71 71 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 34 34 34 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 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,3,4,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:34ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456726 0.000000 4.637795 3.605957 0.000000 4.262054 3.669013 1.479534 0.000000 3.701358 2.430354 1.429794 2.357420 0.000000 2.885158 2.583314 2.370358 1.436193 2.388951 0.000000 2.291679 1.323001 2.366974 2.361365 1.489460 1.485551 0.000000 5.993904 4.855548 1.407706 2.632864 2.460345 3.753691 3.703347 0.000000 5.335610 4.966201 2.623497 1.406236 3.737108 2.467687 3.698566 3.330655 0.000000 4.495305 3.053667 2.470880 3.697770 1.406263 3.772419 2.629568 2.867343 5.026946 0.000000 2.974058 3.337429 3.708469 2.472275 3.780526 1.410263 2.641439 5.040762 2.867054 5.139807 0.000000 6.507373 5.184142 2.430287 3.866037 2.808106 4.745998 4.277173 1.417513 4.723985 2.463135 6.121863 0.000000 5.368530 5.383684 3.862383 2.430677 4.737529 2.817634 4.279865 4.726210 1.417928 6.112668 2.463796 6.099898 0.000000 5.881073 4.454166 2.820149 4.276694 2.424502 4.754599 3.865534 2.465854 5.416393 1.416929 6.163625 1.417766 6.682303 0.000000 4.373385 4.722371 4.278759 2.819251 4.754102 2.431419 3.873495 5.422530 2.463570 6.158438 1.417589 6.685190 1.415981 6.994370 0.000000 1.424952 2.398311 5.922486 5.668374 4.826361 4.307687 3.556707 7.227179 6.760443 5.342020 4.316229 7.575291 6.752460 6.758922 5.676369 0.000000 2.505888 2.783962 6.359885 6.415798 5.071465 5.185446 4.102789 7.531525 7.645201 5.210196 5.475929 7.617844 7.834158 6.589316 6.878377 1.411409 0.000000 2.382637 3.675837 7.017400 6.532008 6.054927 5.104737 4.673565 8.376372 7.448240 6.695374 4.726564 8.846937 7.180040 8.109100 5.931717 1.412881 2.466273 0.000000 3.765893 4.196362 7.769866 7.814339 6.466172 6.552924 5.513569 8.924031 9.019301 6.508908 6.723240 8.948498 9.133566 7.852341 8.097248 2.426398 1.413092 2.826132 0.000000 3.689156 4.831395 8.312531 7.909783 7.257505 6.490925 5.948291 9.641819 8.854760 7.739956 6.135123 10.006996 8.584547 9.154872 7.318296 2.433486 2.838714 1.411130 2.444418 0.000000 4.233964 5.046659 8.648187 8.478692 7.440272 7.118844 6.305266 9.891874 9.564520 7.667272 7.011916 10.059344 9.474083 9.049396 8.297984 2.812807 2.460480 2.452708 1.414280 1.415287 0.000000 6.809672 5.781661 2.185198 2.959302 3.461077 4.296162 4.551226 1.095494 3.176571 3.962794 5.429253 2.184582 4.587117 3.456821 5.532901 8.107467 8.511647 9.182642 9.915261 10.491987 10.827672 0.000000 6.352474 5.851492 2.941961 2.182761 4.272821 3.467364 4.542816 3.167467 1.095368 5.410912 3.962383 4.578582 2.184768 5.521733 3.454528 7.774811 8.588029 8.515629 9.979865 9.918266 10.586127 2.660667 0.000000 4.300134 2.861101 3.463754 4.532924 2.177512 4.309992 2.936281 3.961379 5.913912 1.094049 5.574604 3.458919 6.883032 2.191489 6.741315 4.875819 4.488872 6.278649 5.694591 7.179746 6.938999 5.056839 6.397176 0.000000 2.383296 3.207428 4.546169 3.463513 4.325614 2.176816 2.954126 5.929087 3.958164 5.580214 1.091114 6.894469 3.455818 6.750110 2.189055 3.553246 4.841793 3.746420 5.977645 5.140771 6.112009 6.415269 5.053497 5.820019 0.000000 7.602161 6.269888 3.424661 4.791529 3.903691 5.780818 5.371434 2.178773 5.474169 3.449807 7.133074 1.095665 6.883884 2.177129 7.596830 8.655870 8.650651 9.937464 9.958471 11.085243 11.101889 2.511047 5.140584 4.357914 7.945035 0.000000 6.404960 6.475696 4.784669 3.424717 5.770157 3.913287 5.373932 5.472208 2.179377 7.122331 3.450757 6.880792 1.095728 7.591839 2.176369 7.766412 8.888509 8.101345 10.166463 9.492369 10.445399 5.144036 2.511572 7.932804 4.354988 7.568328 0.000000 6.641822 5.187423 3.915422 5.370559 3.420345 5.792520 4.789632 3.452203 6.506002 2.179081 7.195363 2.177772 7.777658 1.095374 8.071578 7.368703 7.005859 8.757810 8.168059 9.700644 9.446720 4.352941 6.572766 2.524592 7.722746 2.497683 8.683153 0.000000 4.890691 5.490030 5.372836 3.914573 5.793636 3.425612 4.798955 6.511874 3.450671 7.191005 2.177942 7.780564 2.176506 8.071923 1.095406 6.059767 7.361716 6.062752 8.476577 7.387898 8.498922 6.583251 4.351652 7.714603 2.520164 8.688042 2.497641 9.143537 0.000000 2.764160 2.436953 5.787596 6.079773 4.413814 5.009820 3.719056 6.843634 7.398989 4.326378 5.576076 6.777180 7.783690 5.660186 6.992802 2.171801 1.091243 3.448072 2.192929 3.929799 3.457232 7.872585 8.259989 3.505922 5.135734 7.773999 8.867902 5.996161 7.616959 0.000000 2.561556 4.005565 6.992452 6.287871 6.218744 4.856110 4.753723 8.389786 7.030628 7.054559 4.194397 9.024561 6.574857 8.441799 5.244381 2.173189 3.449173 1.094568 3.920515 2.190277 3.452480 9.097329 8.120950 6.793368 3.128918 10.120025 7.417768 9.190642 5.223325 4.337947 0.000000 4.665237 4.845253 8.303320 8.512396 6.933478 7.332001 6.163592 9.357598 9.779593 6.758274 7.638236 9.221000 10.002257 8.020339 9.034309 3.418658 2.168790 3.921919 1.095789 3.438607 2.178851 10.391631 10.693635 5.829577 6.958951 10.177325 11.056619 8.191496 9.472999 2.519827 5.016274 0.000000 4.551866 5.800065 9.187138 8.663975 8.205941 7.229526 6.841616 10.544866 9.504374 8.765038 6.696253 10.983852 9.092218 10.181876 7.758726 3.425514 3.934188 2.169808 3.440111 1.095485 2.182616 11.350615 10.587175 8.243452 5.642162 12.069644 9.929526 10.758984 7.678290 5.025233 2.518348 4.348182 0.000000 5.328673 6.117055 9.722311 9.573089 8.491702 8.213604 7.388061 10.948719 10.657549 8.650181 8.083443 11.068140 10.547034 10.012260 9.349336 3.907853 3.450883 3.444685 2.181799 2.182342 1.095048 11.897834 11.680840 7.867656 7.160524 12.096376 11.506202 10.348738 9.505400 4.363275 4.360182 2.512856 2.517940 0.000000 C19H13NO 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 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,3,4,5,6,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:34ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5247335 0.1829376 0.1356596 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= 11628 NPrTT= 60511 LenC2= 10009 LenP2D= 32256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.34D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -860.345595436565 -860.337446533537 0.008148903028 -860.507862161472 -0.170415627935 -860.533620216681 -0.025758055209 -860.610649614667 -0.077029397986 -860.615799889359 -0.005150274691 -860.617318573005 -0.001518683646 -860.617476425309 -0.000157852304 -860.617495684597 -0.000019259288 -860.617464547755 0.000031136841 -860.617463691283 0.000000856473 -860.617465046795 -0.000001355512 -860.617465055191 -0.000000008396 -860.617465117864 -0.000000062673 -860.617465126813 -0.000000008949 -860.617465126971 -0.000000000159 -860.617465127037 -0.000000000065 -860.617465127091 -0.000000000054 -860.617465127 18 8.562562710738e+02 -4.859429068064e+03 1.713413877128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728704. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.18D+03 2.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 4.10D+02 6.26D+00. 102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.87D+00 1.50D-01. 102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.05D-03 3.61D-03. 87 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.81D-07 2.89D-05. 17 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.79D-11 3.56D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.08D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.250 -4.978 282.822 0.342 -0.772 79.357 723.542 -2.961 603.979 1.475 -2.394 119.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2724.400S 2018-04-15T18:02:29.000+02:00 -18.82966 -14.06129 -9.96701 -9.95817 -9.92455 -9.92398 -9.92231 -9.92198 -9.91845 -9.91648 -9.91583 -9.91546 -9.91535 -9.91485 -9.91409 -9.91363 -9.91107 -9.90996 -9.90981 -9.90531 -9.90464 -1.00901 -0.84151 -0.80126 -0.77654 -0.76911 -0.72826 -0.69594 -0.68352 -0.67986 -0.66566 -0.65699 -0.60641 -0.57866 -0.55921 -0.54847 -0.53588 -0.52592 -0.50879 -0.48655 -0.45974 -0.45378 -0.44776 -0.42322 -0.41968 -0.40338 -0.39942 -0.39668 -0.39497 -0.38738 -0.38239 -0.37924 -0.37445 -0.36661 -0.36508 -0.33237 -0.32624 -0.32371 -0.32216 -0.31788 -0.30962 -0.30672 -0.30241 -0.28528 -0.26156 -0.24056 -0.23533 -0.23204 -0.22851 -0.20535 -0.19528 -0.10743 -0.06716 -0.03996 -0.03782 -0.02804 -0.00795 0.00898 0.01424 0.08766 0.09375 0.09832 0.10187 0.10822 0.11530 0.11907 0.12173 0.12480 0.12644 0.13269 0.13588 0.14044 0.15174 0.15894 0.17094 0.17878 0.18442 0.19402 0.19924 0.20213 0.21824 0.22011 0.23452 0.24301 0.25074 0.25324 0.25651 0.26478 0.26823 0.27445 0.27877 0.27980 0.28163 0.28390 0.29632 0.31123 0.31756 0.32156 0.32979 0.33381 0.33676 0.34031 0.34246 0.35192 0.35383 0.35729 0.36311 0.36796 0.37169 0.37568 0.37610 0.37907 0.38726 0.38846 0.38993 0.39247 0.39643 0.40414 0.40650 0.40678 0.41078 0.42247 0.42772 0.43665 0.43853 0.45614 0.45750 0.45961 0.46342 0.47007 0.47881 0.48053 0.48630 0.50300 0.52721 0.53412 0.55104 0.57452 0.58418 0.58695 0.59337 0.60091 0.60553 0.61911 0.63205 0.63481 0.63845 0.64043 0.65546 0.65652 0.66786 0.69874 0.71055 0.74813 0.76486 0.76749 0.78497 0.80646 0.81479 0.87673 0.90312 0.90432 0.90733 0.92301 0.92690 0.94770 0.95882 0.98193 0.98921 0.99456 0.99849 1.00981 1.03786 1.04422 1.06605 1.12172 1.12884 1.14554 1.15581 1.16634 1.17261 1.18541 1.19689 1.21661 1.24858 1.26028 1.26459 1.29539 1.31710 1.36820 1.43904 1.47970 1.48714 1.52993 1.78779 22.24023 22.26708 22.44332 22.50964 22.52580 22.55298 22.56854 22.58965 22.60609 22.62839 22.63317 22.66133 22.67387 22.69915 22.72322 22.73150 22.76634 22.78558 22.80336 31.51920 41.53298 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 O 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 -0.285422 0.032410 0.219300 0.231147 0.213981 0.240068 -0.302840 -0.396639 -0.406066 -0.416633 -0.380668 -0.231456 -0.228689 -0.232268 -0.240302 0.374642 -0.340688 -0.385376 -0.197793 -0.194370 -0.253736 0.247767 0.249379 0.272110 0.287124 0.229244 0.230257 0.231672 0.232136 0.275399 0.242657 0.226228 0.228764 0.228660 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 O N C C C C C C C C C C C C C C C C C C C -0.285422 0.032410 0.219300 0.231147 0.213981 0.240068 -0.302840 -0.148872 -0.156687 -0.144522 -0.093544 -0.002212 0.001568 -0.000596 -0.008166 0.374642 -0.065289 -0.142719 0.028435 0.034395 -0.025077 0.00000 4.30280955e-01 1.81282935e-01 1.02045527e-02 3.70249900e+02 -4.97800478e+00 2.82821779e+02 3.42278116e-01 -7.71535384e-01 7.93568846e+01 -5.0692 0.0005 0.0006 0.0007 2.9885 5.0597 22.2164 38.4098 54.1253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9780 38.4058 54.1199 92.2602 120.6158 137.4389 162.4283 190.7654 232.8738 249.3675 257.7459 311.4092 407.3170 409.9592 414.1066 425.9338 433.1693 469.4947 498.8828 509.0927 536.9940 568.2442 602.5730 611.0211 616.4412 650.8672 662.1509 691.8084 726.9752 746.8525 759.5888 760.5105 775.5452 797.4396 800.2543 802.6409 832.5782 888.8489 894.2948 897.9547 906.8103 954.3989 958.2376 964.0912 968.1759 985.6802 987.7347 990.6226 994.2248 994.5503 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