Gaussian 09 GINC-KIMIK2063 CBGUSER 000236012 EM64L-G09RevD.01 16-Dec-2017 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 262.19809999999984 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,8,6,13,12,7,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,17.3,19.1,20.1/rA:34OO1N1CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s5s6;s2s5;s7;s7;s9;s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s5;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9382.inp" -scrdir="/scratch/" chk=000236012.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236012 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 4 5 9 13 6 7 13 8 9 22 8 23 10 11 24 12 14 25 15 26 16 17 18 27 18 28 19 29 20 30 31 21 32 21 33 34 1.4693 1.4562 1.2065 1.1531 1.5254 1.5135 1.4783 1.5101 1.5397 1.1134 1.3356 1.0778 1.4036 1.3991 1.0789 1.4945 1.3961 1.0888 1.3985 1.1003 1.4022 1.4041 1.4004 1.0886 1.3973 1.0893 1.3969 1.09 1.3972 1.0936 1.0889 1.3997 1.0894 1.3983 1.0896 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 6 6 7 1 1 1 8 8 9 4 4 8 4 4 10 5 5 6 2 2 5 7 7 14 7 7 15 9 9 16 10 10 18 11 11 18 12 12 19 12 12 20 14 14 15 16 16 21 17 17 21 19 19 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 7 13 7 13 13 8 9 22 9 22 22 8 23 23 10 11 11 6 24 24 5 12 12 14 25 25 15 26 26 16 17 17 18 27 27 18 28 28 19 29 29 20 30 30 15 31 31 21 32 32 21 33 33 20 34 34 109.0602 104.7578 109.7024 105.2074 113.632 111.1168 111.8307 105.8313 108.1578 104.7687 112.1152 113.9579 111.412 110.1866 120.5525 129.2583 119.6217 120.0909 120.2846 110.1635 120.9796 128.8543 122.1125 122.4403 115.4389 119.673 120.4613 119.8643 119.7323 119.61 120.6576 122.3854 117.8159 119.7916 120.1426 119.8912 119.9658 120.1496 119.6257 120.2247 119.9442 120.6208 119.4309 120.1057 119.4276 120.4655 120.0178 119.9053 120.0767 120.1306 119.924 119.9451 119.9438 119.9287 120.1265 120.0774 119.9227 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 3 3 13 13 4 4 25 25 -1 -2 180.6123 estimate D2E/DX2|estimate D2E/DX2 180.0489 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 5 5 5 4 4 4 1 1 7 7 13 13 1 1 6 6 13 13 1 1 9 9 22 22 1 1 8 8 22 22 4 4 23 23 4 4 11 11 4 4 10 10 2 2 5 5 7 7 25 25 7 7 26 26 9 9 17 17 9 9 16 16 10 10 27 27 11 11 28 28 12 12 29 29 12 12 30 30 16 16 32 32 17 17 33 33 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 7 13 8 9 22 8 23 8 23 8 23 10 11 10 11 10 11 6 24 6 24 6 24 2 12 2 12 2 12 5 24 5 24 14 25 14 25 15 26 15 26 16 17 16 17 18 27 18 27 18 28 18 28 19 29 19 29 20 30 20 30 15 31 15 31 14 31 14 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -0.0539 122.2661 -117.2919 0.168 -120.1515 120.9151 -0.0984 179.3668 -119.8217 59.6435 113.0134 -67.5215 168.9815 -11.6288 -74.1445 105.2452 52.6475 -127.9628 -0.2364 -179.7069 117.4658 -62.0047 -114.8155 65.714 8.2352 -172.7888 -108.0716 70.9043 122.8664 -58.1576 0.2071 179.6242 -179.198 0.219 179.2617 -1.177 -0.1268 179.4345 -179.3387 0.5558 0.0469 179.9414 -151.6373 27.3941 29.3904 -151.5782 0.1112 179.8768 -179.4528 0.3129 0.0489 -179.8945 -179.8445 0.2121 179.6653 0.4019 0.6524 -178.611 179.9645 -0.428 -0.978 178.6295 -0.0161 179.858 -179.7816 0.0925 -0.0645 -179.9383 179.8785 0.0047 0.0349 -179.7561 179.3071 -0.4839 0.6137 -179.7541 -178.9897 0.6425 -0.4018 179.8598 179.3892 -0.3493 0.0766 179.8148 -179.5549 0.1834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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= 10147 LenP2D= 33045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.08D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00385 0.00662 0.00906 0.01182 0.01485 0.01592 0.01700 0.01825 0.02034 0.02069 0.02075 0.02085 0.02096 0.02098 0.02100 0.02105 0.02107 0.02110 0.02112 0.02116 0.02119 0.02127 0.02147 0.02232 0.03437 0.05704 0.05986 0.06492 0.07639 0.08395 0.08637 0.09388 0.11906 0.14292 0.15370 0.15950 0.15984 0.15993 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16016 0.16047 0.17813 0.20853 0.21980 0.21995 0.22003 0.22035 0.22696 0.23422 0.24024 0.24753 0.24934 0.25569 0.28171 0.28449 0.29204 0.30063 0.31368 0.32535 0.33602 0.33678 0.34411 0.34675 0.34795 0.34865 0.34884 0.34895 0.34932 0.34952 0.34966 0.35141 0.35667 0.36138 0.36269 0.38925 0.41560 0.41686 0.41801 0.42306 0.45190 0.45307 0.45592 0.45749 0.45820 0.45866 0.46120 0.47934 0.57683 0.83779 1.24275 RFO step: Lambda=-7.55625200D-08. 1 2 0.00132979 0.00000095 0.00000054 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 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.82434 2.78750 2.38159 2.25412 2.90101 2.90673 2.82018 2.87507 2.94148 2.09437 2.55461 2.06153 2.67531 2.67575 2.06355 2.83418 2.67013 2.07206 2.66841 2.06996 2.68911 2.68917 2.67119 2.07029 2.67345 2.07053 2.66661 2.06915 2.65977 2.06924 2.07086 2.67245 2.06954 2.67684 2.06961 2.07037 1.91446 1.80757 1.93163 1.88251 1.98343 1.90084 1.95028 1.83326 1.92574 1.88658 1.94171 1.96284 1.91165 1.93487 2.11939 2.22888 2.10943 2.07627 2.09639 1.92605 2.14767 2.20899 2.10172 2.12264 2.05831 2.09422 2.09959 2.08926 2.08688 2.08403 2.11182 2.14809 2.05652 2.07852 2.09604 2.08961 2.09749 2.10356 2.08514 2.09447 2.09918 2.11174 2.07226 2.10367 2.06147 2.11805 2.08922 2.09613 2.09780 2.09701 2.09220 2.09397 2.09450 2.09427 2.09441 2.09349 2.09407 2.09563 3.16971 3.12829 0.12402 2.25576 -1.88907 -0.11047 -2.20469 1.98853 -0.09347 3.05796 -2.19029 0.96114 1.90654 -1.22522 2.59322 -0.59870 -1.66482 1.42645 0.49489 -2.69703 0.05056 -3.05980 2.13414 -0.97622 -1.99717 1.17566 0.38714 -2.78836 -1.64042 1.46727 2.46189 -0.71360 0.02791 3.13691 -3.12428 -0.01528 3.08238 -0.07586 -0.00830 3.11664 -3.09018 0.08388 0.00147 -3.10766 3.09790 -0.03244 -0.00936 -3.13970 0.00608 3.13708 -3.11896 0.01204 0.00762 -3.12919 3.11622 -0.02059 -3.12894 0.01499 0.00126 -3.13799 3.13304 -0.00871 0.00224 -3.13951 0.00294 3.13485 -3.12801 0.00390 -0.00984 3.14145 3.12694 -0.00496 -0.00392 -3.14095 3.13538 -0.00165 -0.00308 3.13833 3.13869 -0.00309 0.00309 -3.13691 3.14012 0.00011 0.00040 3.14040 -3.14101 -0.00101 0.00004 -0.00006 0.00009 -0.00009 -0.00001 -0.00004 -0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 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 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00014 -0.00026 -0.00009 0.00019 0.00013 0.00041 0.00131 0.00128 0.00123 0.00120 -0.00005 0.00006 0.00006 0.00017 0.00009 0.00001 -0.00021 -0.00028 -0.00014 -0.00014 -0.00012 -0.00012 0.00007 0.00004 0.00005 0.00001 0.00027 0.00005 0.00016 -0.00006 -0.00029 -0.00007 -0.00021 0.00000 0.00009 0.00008 0.00009 0.00008 0.00005 0.00003 0.00009 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00008 -0.00005 -0.00005 -0.00003 2.82463 2.78733 2.38171 2.25406 2.90094 2.90655 2.82015 2.87515 2.94133 2.09437 2.55459 2.06154 2.67528 2.67581 2.06354 2.83412 2.67014 2.07205 2.66837 2.06998 2.68911 2.68923 2.67116 2.07028 2.67346 2.07053 2.66660 2.06914 2.65972 2.06926 2.07086 2.67243 2.06954 2.67684 2.06961 2.07036 1.91440 1.80751 1.93143 1.88248 1.98362 1.90076 1.95043 1.83336 1.92599 1.88647 1.94141 1.96280 1.91177 1.93493 2.11944 2.22876 2.10944 2.07623 2.09642 1.92598 2.14777 2.20894 2.10179 2.12251 2.05838 2.09421 2.09958 2.08928 2.08683 2.08401 2.11187 2.14823 2.05646 2.07845 2.09602 2.08961 2.09750 2.10357 2.08514 2.09446 2.09920 2.11178 2.07220 2.10372 2.06133 2.11813 2.08925 2.09611 2.09778 2.09703 2.09217 2.09397 2.09449 2.09427 2.09442 2.09347 2.09408 2.09564 3.16960 3.12794 0.12425 2.25607 -1.88871 -0.11017 -2.20422 1.98878 -0.09423 3.05773 -2.19087 0.96109 1.90568 -1.22555 2.59262 -0.59908 -1.66551 1.42597 0.49436 -2.69734 0.04975 -3.06016 2.13353 -0.97639 -1.99788 1.17539 0.38730 -2.78812 -1.64035 1.46742 2.46215 -0.71328 0.02891 3.13745 -3.12386 -0.01533 3.08246 -0.07589 -0.00845 3.11639 -3.09027 0.08407 0.00160 -3.10725 3.09920 -0.03116 -0.00813 -3.13850 0.00603 3.13714 -3.11891 0.01221 0.00771 -3.12917 3.11602 -0.02087 -3.12909 0.01485 0.00114 -3.13811 3.13312 -0.00868 0.00229 -3.13950 0.00321 3.13490 -3.12786 0.00384 -0.01012 3.14138 3.12673 -0.00495 -0.00383 -3.14087 3.13547 -0.00157 -0.00303 3.13836 3.13877 -0.00302 0.00310 -3.13693 3.14014 0.00011 0.00033 3.14035 -3.14106 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.007114 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 4 5 9 13 6 7 13 8 9 22 8 23 10 11 24 12 14 25 15 26 16 17 18 27 18 28 19 29 20 30 31 21 32 21 33 34 1.4946 1.4751 1.2603 1.1928 1.5351 1.5382 1.4924 1.5214 1.5566 1.1083 1.3518 1.0909 1.4157 1.4159 1.092 1.4998 1.413 1.0965 1.4121 1.0954 1.423 1.423 1.4135 1.0955 1.4147 1.0957 1.4111 1.0949 1.4075 1.095 1.0959 1.4142 1.0952 1.4165 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 1 1 1 6 6 7 1 1 1 8 8 9 4 4 8 4 4 10 5 5 6 2 2 5 7 7 14 7 7 15 9 9 16 10 10 18 11 11 18 12 12 19 12 12 20 14 14 15 16 16 21 17 17 21 19 19 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 7 13 7 13 13 8 9 22 9 22 22 8 23 23 10 11 11 6 24 24 5 12 12 14 25 25 15 26 26 16 17 17 18 27 27 18 28 28 19 29 29 20 30 30 15 31 31 21 32 32 21 33 33 20 34 34 109.6903 103.5663 110.6742 107.8599 113.6422 108.9101 111.7427 105.0378 110.337 108.0932 111.2518 112.4627 109.5293 110.8599 121.4322 127.7052 120.8617 118.9612 120.1141 110.3544 123.0526 126.5656 120.4198 121.6185 117.9323 119.9901 120.2974 119.7057 119.5692 119.4059 120.9982 123.0767 117.8297 119.0905 120.0944 119.7256 120.1773 120.5254 119.4697 120.0044 120.2739 120.9939 118.732 120.5315 118.1133 121.3552 119.7036 120.0992 120.1949 120.1497 119.874 119.9758 120.0059 119.9931 120.001 119.9479 119.9815 120.0705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 3 13 4 25 -1 181.6112 -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 5 5 5 4 4 4 1 1 7 7 13 13 1 1 6 6 13 13 1 1 9 9 22 22 1 1 8 8 22 22 4 4 23 23 4 4 11 11 4 4 10 10 2 2 5 5 7 7 25 25 7 7 26 26 9 9 17 17 9 9 16 16 10 10 27 27 11 11 28 28 12 12 29 29 12 12 30 30 16 16 32 32 17 17 33 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 7 13 8 9 22 8 23 8 23 8 23 10 11 10 11 10 11 6 24 6 24 6 24 2 12 2 12 2 12 5 24 5 24 14 25 14 25 15 26 15 26 16 17 16 17 18 27 18 27 18 28 18 28 19 29 19 29 20 30 20 30 15 31 15 31 14 31 14 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 7.1058 129.2454 -108.236 -6.3296 -126.3195 113.9345 -5.3553 175.2079 -125.4941 55.0691 109.2369 -70.1999 148.5806 -34.3031 -95.3871 81.7293 28.3553 -154.5283 2.8966 -175.3137 122.2771 -55.9332 -114.4295 67.3602 22.1815 -159.761 -93.9891 84.0684 141.056 -40.8865 1.5993 179.7317 -179.0081 -0.8757 176.6074 -4.3463 -0.4758 178.5704 -177.0541 4.8058 0.0843 -178.0558 177.4965 -1.8585 -0.5364 -179.8914 0.3485 179.7417 -178.7034 0.6898 0.4366 -179.2893 178.5464 -1.1795 -179.2753 0.8591 0.072 -179.7936 179.5101 -0.4992 0.1286 -179.8808 0.1684 179.6137 -179.222 0.2233 -0.5637 179.9916 179.1607 -0.284 -0.2245 -179.9631 179.6441 -0.0945 -0.1762 179.8133 179.8334 -0.1771 0.1771 -179.7319 179.9154 0.0064 0.023 179.9319 -179.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,8,6,13,12,7,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,17.3,19.1,20.1/rA:34OO1N1CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s5s6;s2s5;s7;s7;s9;s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s5;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664991 0.000000 3.328325 5.968201 0.000000 1.469303 3.656203 2.631372 0.000000 1.456152 2.408536 4.294319 2.382563 0.000000 2.372270 3.960567 3.485257 1.525428 2.335496 0.000000 2.439053 3.819486 3.493081 1.513503 3.470720 2.543343 0.000000 2.366518 3.383496 4.311499 2.348802 1.510063 1.335603 3.456380 0.000000 2.426588 1.206468 5.664202 3.456305 1.539670 3.429148 4.057151 2.530111 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1.260285 5.756584 3.590521 1.556563 3.493847 4.336771 2.540550 0.000000 3.758734 5.467169 3.628525 2.569886 4.898058 3.474182 1.415712 4.670620 5.741229 0.000000 2.863323 3.352647 4.879933 2.545605 3.804988 3.327704 1.415944 3.956228 4.010275 2.453694 0.000000 3.845854 2.412371 6.888557 4.932040 2.619032 4.574660 5.794653 3.358178 1.499782 7.185247 5.470654 0.000000 2.414345 5.083681 1.192830 1.492374 3.343679 2.463496 2.508759 3.318896 4.738737 2.893131 3.777152 5.962148 0.000000 4.900093 6.161758 4.966475 3.865384 6.044768 4.683579 2.449590 5.837117 6.661754 1.412972 2.832416 8.124603 4.290951 0.000000 4.249341 4.398613 5.935316 3.845350 5.198658 4.575471 2.443793 5.284006 5.246507 2.823060 1.412062 6.660081 4.924208 2.445681 0.000000 4.419529 3.709076 6.951240 5.397009 3.011124 4.844574 6.519063 3.511126 2.569797 7.842039 6.454759 1.423014 6.181473 8.923865 7.736011 0.000000 4.969229 2.831162 8.191620 6.078022 3.912449 5.763037 6.718781 4.613981 2.503428 8.126158 6.132262 1.423048 7.216620 8.909173 7.142474 2.453391 0.000000 5.100394 5.720728 5.978462 4.366317 6.172452 5.138053 2.829409 6.096056 6.457525 2.448988 2.454528 7.900520 5.137164 1.413533 1.414729 8.880483 8.479664 0.000000 5.824264 4.869656 8.275250 6.799591 4.422143 6.167695 7.911503 4.818179 3.853194 9.235972 7.790831 2.457809 7.554276 10.299800 9.030206 1.411107 2.826386 10.211036 0.000000 6.248803 4.238311 9.337989 7.349314 5.076713 6.910933 8.074640 5.671074 3.807921 9.476060 7.524079 2.457869 8.419250 10.284994 8.525792 2.830100 1.407492 9.862765 2.450832 0.000000 6.610775 5.083697 9.377546 7.661962 5.284342 7.086079 8.601393 5.757647 4.337474 9.974967 8.259373 2.838806 8.568982 10.918698 9.382111 2.448631 2.445743 10.655285 1.414199 1.416521 0.000000 2.102286 3.258547 4.319535 3.112635 1.108295 3.092207 4.447891 2.198081 2.191939 5.660100 4.790269 2.769272 3.606925 6.888140 6.192380 2.723025 4.144699 7.117057 4.067249 5.126150 5.097136 0.000000 3.420209 4.840460 3.809849 2.300754 3.425643 1.090917 2.958575 2.195786 4.473409 3.485660 3.803002 5.474451 2.943736 4.603653 4.848213 5.677125 6.614433 5.186288 6.927335 7.712968 7.851657 4.112069 0.000000 3.422672 3.815546 5.177277 3.441058 2.306381 2.186036 4.531304 1.091983 2.939996 5.602969 4.845200 3.301063 4.300773 6.718336 6.103279 3.197868 4.490438 6.935559 4.324462 5.351143 5.284045 2.760243 2.669655 0.000000 4.111603 6.190864 2.979050 2.784400 5.212162 3.608920 2.184668 4.884240 6.279741 1.096487 3.448701 7.671203 2.549928 2.175839 3.919366 8.158414 8.733301 3.440131 9.550661 10.043590 10.412298 5.824853 3.488320 5.794664 0.000000 2.506625 2.279750 5.253764 2.728495 3.191164 3.343694 2.174351 3.582566 3.068083 3.441426 1.095377 4.501392 4.102977 3.927465 2.187909 5.590124 5.076729 3.451987 6.886924 6.475614 7.267249 4.202265 4.026167 4.410132 4.347521 0.000000 5.864863 7.252825 5.407364 4.742849 7.025096 5.517064 3.440602 6.745102 7.721083 2.175278 3.927935 9.179290 4.927076 1.095548 3.440633 9.930245 9.991704 2.180639 11.310743 11.362567 11.968549 7.822183 5.301909 7.604318 2.499580 5.022894 0.000000 4.882104 4.418484 6.931272 4.716018 5.698351 5.355928 3.434759 5.881702 5.448236 3.918680 2.171801 6.767827 5.888456 3.439391 1.095676 7.967151 7.032390 2.179967 9.184684 8.385729 9.372433 6.711530 5.678619 6.621558 5.014913 2.515345 4.347795 0.000000 4.057878 4.074951 6.146779 4.901165 2.651044 4.307700 6.189489 3.014087 2.823402 7.429250 6.363351 2.197403 5.484783 8.615738 7.717202 1.094946 3.455043 8.744600 2.162317 3.924845 3.431638 2.120842 5.117131 2.738435 7.610235 5.629266 9.568690 8.094353 0.000000 5.013412 2.467369 8.390850 6.106651 4.211470 5.942827 6.504403 4.958572 2.663722 7.900507 5.713254 2.166244 7.350747 8.535425 6.568879 3.435492 1.094997 7.953226 3.921117 2.187225 3.447591 4.637501 6.785890 4.980775 8.618853 4.628741 9.628993 6.319772 4.349757 0.000000 6.162213 6.579815 6.996511 5.462068 7.220537 6.194605 3.925256 7.140775 7.406780 3.442218 3.446712 8.825143 6.202818 2.180054 2.182157 9.861316 9.303869 1.095852 11.167104 10.676560 11.539023 8.179431 6.184167 7.943181 4.344721 4.358424 2.513812 2.513796 9.774844 8.698042 0.000000 6.466165 5.839596 8.563828 7.359010 5.050888 6.650701 8.583464 5.317540 4.740919 9.853836 8.600199 3.449123 7.957571 10.989419 9.884079 2.174875 3.921540 11.005965 1.095156 3.443283 2.178752 4.539189 7.345403 4.737953 10.066655 7.754671 11.964792 10.109435 2.482975 5.016260 11.992173 0.000000 7.135155 4.889069 10.322561 8.243738 6.045336 7.840880 8.849201 6.644498 4.675904 10.250598 8.168301 3.449435 9.372405 10.965099 9.054845 3.925291 2.172932 10.427594 3.443121 1.095193 2.181145 6.154627 8.623322 6.330192 10.884836 7.098529 12.051897 8.792118 5.020009 2.524785 11.171791 4.348005 0.000000 7.691985 6.155072 10.385788 8.734119 6.353128 8.113600 9.689798 6.775447 5.432961 11.058518 9.344040 3.934394 9.610000 12.003004 10.449743 3.440433 3.438209 11.729642 2.179173 2.182220 1.095591 6.111583 8.842771 6.229680 11.483005 8.348105 13.051096 10.411011 4.331747 4.356179 12.601690 2.508865 2.513098 0.000000 0.7087018 0.1607990 0.1374181 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= 227 227 227 227 227 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 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= 10014 LenP2D= 32450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.38D-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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -897.354202077918 -897.338969266130 0.015232811787 -897.550156700241 -0.211187434111 -897.606191125826 -0.056034425585 -897.645864720737 -0.039673594912 -897.650475511217 -0.004610790480 -897.651275442127 -0.000799930910 -897.651323769263 -0.000048327136 -897.651329659599 -0.000005890335 -897.651127473747 0.000202185852 -897.651127882682 -0.000000408935 -897.651127961978 -0.000000079296 -897.651128309181 -0.000000347203 -897.651128351787 -0.000000042605 -897.651128354582 -0.000000002796 -897.651128354711 -0.000000000128 -897.651128354781 -0.000000000070 -897.651128354816 -0.000000000035 -897.651128355 18 8.942468136171e+02 -5.095644716171e+03 1.801141374753e+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= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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. -2.15687548e+00 -7.40642299e-01 1.36441434e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 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 0.001138799 0.001273598 -0.004292302 0.033525283 -0.058372159 -0.033208927 0.047315462 0.075801464 -0.011844947 0.000461404 0.005436611 -0.004536154 0.001710160 0.008344035 -0.010524565 0.012456175 -0.000468679 -0.000935433 0.004509828 0.000745188 0.002342410 -0.012922613 0.002979437 -0.006155514 -0.041412963 0.053580355 0.028564102 -0.000044269 0.004581929 0.003809841 -0.013515718 -0.000363624 -0.010954786 0.009642132 -0.002904969 -0.002669627 -0.039424168 -0.069250595 0.015751565 0.008226840 -0.001372303 0.005994392 -0.001952017 -0.005848616 -0.004638849 0.002521673 0.010349630 0.001960928 0.001421722 -0.011446564 -0.001071986 0.006863950 -0.009018414 0.000406696 -0.005993384 0.009015020 0.000392128 -0.001304425 -0.010802881 0.000586250 -0.011671700 0.001193775 0.002654782 -0.005772062 -0.003690832 0.004577267 0.001912109 -0.000179494 0.009062558 -0.005199416 -0.000173993 0.007646610 0.002051471 0.004616549 0.002947799 0.004636447 0.000281163 0.003528280 0.003944033 -0.000261947 0.002744163 -0.001002586 -0.003051710 -0.002686687 0.000674711 0.003161752 -0.000645097 0.001766962 -0.000101592 -0.000241792 0.002999351 -0.003911562 -0.000118823 -0.002242729 0.003319600 -0.000019783 -0.001738083 -0.003383344 0.000768561 -0.003582378 -0.000076826 0.000806940 0.075801464 0.016631581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.667903616464 -897.667933934540 -0.000030318075 -897.667933797828 0.000000136712 -897.667934050683 -0.000000252855 -897.667934097805 -0.000000047122 -897.667934108267 -0.000000010462 -897.667934108496 -0.000000000229 -897.667934108542 -0.000000000046 -897.667934108547 -0.000000000005 -897.667934109 9 8.931167305113e+02 -5.033771698950e+03 1.770924716392e+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= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792035 -18.776476 -14.022507 -10.017472 -10.010361 -9.985816 -9.951914 -9.943576 -9.942530 -9.941129 -9.940365 -9.937531 -9.934890 -9.932663 -9.931633 -9.924952 -9.910722 -9.909092 -9.908435 -9.905989 -9.900653 -0.981936 -0.962076 -0.842607 -0.805700 -0.784889 -0.753418 -0.740006 -0.713857 -0.703255 -0.676316 -0.671554 -0.627241 -0.586561 -0.569307 -0.553625 -0.547875 -0.538925 -0.519188 -0.492794 -0.489991 -0.476133 -0.448331 -0.446574 -0.431248 -0.422431 -0.412299 -0.406392 -0.400400 -0.396723 -0.390394 -0.385216 -0.380266 -0.368769 -0.358980 -0.339094 -0.334258 -0.325890 -0.325398 -0.319206 -0.315064 -0.311168 -0.302948 -0.297205 -0.292930 -0.267209 -0.256736 -0.253050 -0.243131 -0.227816 -0.224227 -0.218708 -0.117731 -0.066213 -0.063921 -0.051898 -0.038219 -0.030649 -0.024340 -0.002316 0.054070 0.066056 0.077207 0.080600 0.091074 0.097622 0.101295 0.105740 0.111072 0.113672 0.119115 0.122965 0.132097 0.136639 0.142680 0.148947 0.152897 0.163401 0.172395 0.176081 0.187511 0.199769 0.207342 0.210915 0.220902 0.226410 0.236850 0.240906 0.253576 0.257772 0.262289 0.266756 0.269592 0.271813 0.280608 0.288812 0.291009 0.296123 0.307586 0.312400 0.316313 0.322932 0.333570 0.340455 0.342307 0.344625 0.348354 0.349765 0.351505 0.361669 0.362915 0.368831 0.373760 0.380138 0.385015 0.388532 0.395111 0.397754 0.398851 0.406337 0.412541 0.419797 0.428673 0.434429 0.436793 0.449716 0.457887 0.468018 0.468767 0.475934 0.483474 0.498830 0.501265 0.509326 0.517486 0.524771 0.532286 0.569287 0.574623 0.587673 0.601211 0.609327 0.612455 0.620132 0.627137 0.637532 0.650096 0.658612 0.670592 0.677998 0.691678 0.710628 0.730901 0.732929 0.751997 0.782459 0.787934 0.813768 0.839285 0.850250 0.867405 0.875763 0.895366 0.908498 0.912771 0.921029 0.941533 0.944880 0.974533 0.986700 1.000150 1.015470 1.026123 1.031863 1.076504 1.102019 1.105587 1.124222 1.128175 1.161454 1.170023 1.176801 1.203957 1.221201 1.280605 1.290813 1.306751 1.327937 1.356395 1.419748 1.444348 1.475614 1.506274 1.719054 1.812427 22.257723 22.330913 22.419576 22.480998 22.516702 22.527311 22.557250 22.563402 22.577520 22.585485 22.633375 22.650248 22.666018 22.668810 22.693257 22.714552 22.750138 22.787041 31.486389 41.532532 41.576428 29.116704 29.116643 22.047712 15.958951 15.954963 15.957036 15.947481 15.953641 15.954332 15.954693 15.954485 15.955999 15.955453 15.955540 15.954528 15.954062 15.954414 15.955739 15.956161 15.955727 15.953727 2.411865 2.560292 2.230944 1.512176 1.547165 1.792092 1.608451 1.642941 1.620463 1.610576 1.656029 1.682267 1.585157 1.511570 1.463441 1.467964 1.533116 1.447610 1.330974 1.150761 1.177680 1.482095 1.305208 1.403400 1.433601 1.393485 1.387428 1.207831 1.468519 1.376696 1.695598 1.394328 1.450395 1.229754 1.470261 1.492992 1.385621 1.110716 1.528464 1.676918 1.867919 1.578298 1.618633 1.729317 1.378361 1.230359 1.277657 2.274920 1.168767 1.339500 2.189801 1.776442 1.421824 1.437516 1.718518 1.403671 1.821544 1.755085 1.826540 2.046134 1.304923 1.610170 1.708978 1.791443 1.495002 1.304592 1.522317 1.293346 1.381920 1.307545 1.370494 1.210447 1.363965 1.257976 1.330121 1.759741 1.427999 1.369510 1.500563 1.149083 1.669930 1.481901 1.525489 0.969458 1.305137 1.432192 1.541396 1.437037 1.386342 1.628263 1.438090 1.584434 1.620582 1.439812 1.473507 1.733683 1.578005 1.618036 1.437043 1.673929 1.450163 1.688820 1.512765 1.795734 1.349512 1.704824 1.697959 1.625574 1.811194 1.892015 1.586794 1.645502 1.774496 1.663981 1.648174 1.833213 1.863794 1.959950 1.875728 1.709284 2.034990 2.321939 2.335154 1.779793 1.655256 1.847177 1.746499 2.038467 1.842855 1.965440 1.980194 1.882320 2.103884 1.918672 1.779577 2.115529 2.109609 2.048953 2.327359 3.143629 2.350839 2.207139 2.391948 2.671604 2.198008 2.495922 2.021655 2.155232 2.142034 2.442565 2.636732 2.283812 2.237456 2.675716 2.828021 2.648488 2.702078 3.034565 2.811260 2.799658 2.881893 2.855114 2.899174 2.944317 2.909053 2.967019 2.964338 2.959340 3.041666 2.985561 3.027345 3.076446 3.062588 3.041798 2.646682 2.876743 2.728894 2.705249 2.698851 2.970297 2.997688 2.760986 2.778275 2.969384 2.961202 2.834406 3.218865 3.331420 3.006798 3.047614 2.919531 3.148354 4.965944 5.436425 57.411699 57.408686 57.394478 57.412357 57.408762 57.405932 57.404919 57.405702 57.398903 57.403580 57.402738 57.392342 57.395863 57.381919 57.396005 57.409860 57.381468 57.383209 80.060294 105.843395 105.840026 8.931167305113D+02 PT4827S 2017-12-16T18:12:05.000+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 34 O O N 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 -0.285937 -0.156074 0.032939 0.123630 -0.216275 -0.260201 0.408296 -0.238813 0.102367 -0.400104 -0.368639 0.324130 -0.216375 -0.238354 -0.242115 -0.363903 -0.364919 -0.241359 -0.247584 -0.226903 -0.224551 0.257154 0.278864 0.273989 0.239881 0.319627 0.230497 0.235617 0.241029 0.270357 0.232298 0.239347 0.241200 0.240884 0.00000 -9.98582 -9.95191 -9.94358 -9.94253 -9.94113 -9.94037 -9.93753 -9.93489 -9.93266 -9.93163 -9.92495 -9.91072 -9.90909 -9.90843 -9.90599 -9.90065 -0.98194 -0.96208 -0.84261 -0.80570 -0.78489 -0.75342 -0.74001 -0.71386 -0.70326 -0.67632 -0.67155 -0.62724 -0.58656 -0.56931 -0.55363 -0.54788 -0.53892 -0.51919 -0.49279 -0.48999 -0.47613 -0.44833 -0.44657 -0.43125 -0.42243 -0.41230 -0.40639 -0.40040 -0.39672 -0.39039 -0.38522 -0.38027 -0.36877 -0.35898 -0.33909 -0.33426 -0.32589 -0.32540 -0.31921 -0.31506 -0.31117 -0.30295 -0.29721 -0.29293 -0.26721 -0.25674 -0.25305 -0.24313 -0.22782 -0.22423 -0.21871 -0.11773 -0.06621 -0.06392 -0.05190 -0.03822 -0.03065 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1.17442 0.81413 0.75537 0.53175 0.90634 0.93192 0.76574 -0.02392 0.14391 0.23514 1.17439 0.81399 0.75340 0.57101 0.92981 0.91433 0.76375 0.06016 0.13678 0.22574 1.17441 0.81401 0.75681 0.55786 0.92768 0.92676 0.74671 0.05661 0.17107 0.20803 1.17443 0.81416 0.75633 0.53609 0.91602 0.92134 0.76216 0.05422 0.08309 0.21894 1.17441 0.81411 0.75488 0.53295 0.91629 0.91941 0.77121 0.01745 0.11890 0.23142 1.17441 0.81414 0.75581 0.53559 0.92436 0.91572 0.76564 0.02294 0.09633 0.22021 1.17445 0.81413 0.76051 0.53391 0.94615 0.89551 0.74862 0.14623 -0.00854 0.20785 0.51174 0.23568 0.50903 0.21404 0.50926 0.22459 0.51403 0.23930 0.50483 0.17802 0.51572 0.25615 0.51563 0.25443 0.51778 0.24382 0.50945 0.21125 0.51579 0.25501 0.51487 0.24914 0.51465 0.24666 0.51470 0.24651 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 O N 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 -0.278572 -0.198084 -0.001967 0.123709 -0.205539 -0.255900 0.415473 -0.223809 0.124323 -0.400434 -0.391398 0.298992 -0.205893 -0.228936 -0.234797 -0.343371 -0.339948 -0.236774 -0.251016 -0.225146 -0.218815 0.252574 0.276920 0.266146 0.246663 0.317153 0.228133 0.229940 0.238396 0.279303 0.229202 0.235995 0.238689 0.238787 0.00000 -2.04987912e+00 -5.76445828e-01 1.23750731e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2103 -1.4652 3.1454 6.2600 -93.6734 -126.5639 -123.0867 -14.1575 4.3311 5.3801 20.7680 -12.1226 -8.6454 -14.1575 4.3311 5.3801 -97.0199 -61.1087 -9.9028 -43.0357 -46.5487 11.9618 8.1873 14.0897 -9.8470 -4.0416 -6863.2359 -1863.2684 -412.3927 -17.4165 -140.4290 -113.9231 -71.9268 -255.1508 -89.1092 -1607.3405 -1555.9091 -377.7776 49.9464 -74.6760 70.0158 0 -897.6679341 7.064E-9 3.184E-5 15.4404662,-9.012846,-6.4276201,-10.525791,3.220032,3.9999839 C01 [X(C18H13N1O2)] -2.0498791 -0.5764458 1.2375073 @ -0.000083558 0.000011494 -0.000015362 0.000018393 -0.000081363 -0.000037248 -0.000039967 -0.000078710 0.000041446 0.000067184 0.000035783 0.000080659 0.000067825 -0.000073832 -0.000093149 -0.000004625 -0.000045048 -0.000029275 -0.000023174 0.000011961 0.000003489 -0.000016495 0.000026853 0.000057659 -0.000029686 0.000112133 0.000068614 -0.000008316 0.000010039 0.000011981 -0.000008546 -0.000031613 0.000001000 0.000056797 0.000007428 -0.000015249 0.000033130 0.000072527 -0.000034513 0.000010699 -0.000004677 -0.000015677 0.000002264 0.000016161 -0.000016693 -0.000006432 -0.000006137 -0.000006297 -0.000062510 -0.000010555 -0.000003177 -0.000008062 0.000007450 0.000009349 -0.000000713 -0.000001130 -0.000002045 0.000027028 -0.000004036 -0.000007941 -0.000004170 0.000010250 0.000000644 0.000003353 0.000011801 0.000014815 -0.000012239 -0.000013135 0.000014536 0.000011301 0.000000511 0.000011025 -0.000001674 -0.000000682 0.000000105 -0.000002916 0.000010822 -0.000014843 -0.000001709 -0.000004211 0.000002584 0.000001488 0.000001636 -0.000010916 -0.000004233 0.000001951 0.000011210 0.000017610 0.000005192 -0.000008904 -0.000000270 -0.000000174 -0.000006171 0.000000618 -0.000002602 0.000004439 0.000001000 0.000003721 -0.000011110 0.000000604 0.000000191 -0.000004984 262.19809999999984 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,8,6,13,12,7,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,17.3,19.1,20.1/rA:34OO1N1CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s5s6;s2s5;s7;s7;s9;s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s5;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000236012 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,8,6,13,12,7,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,17.3,19.1,20.1/rA:34OO1N1CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s5s6;s2s5;s7;s7;s9;s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s5;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14283.inp" -scrdir="/scratch/" chk=000236012-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 000236012 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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| 0.000203 0.000059 0.114214 0.029675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.660946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.0622985441 236 556 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 262.19809999999984 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,8,6,13,12,7,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,17.3,19.1,20.1/rA:34OO1N1CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s5s6;s2s5;s7;s7;s9;s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s5;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764051 0.000000 3.442646 6.181896 0.000000 1.494576 3.776253 2.684884 0.000000 1.475079 2.449034 4.295964 2.428013 0.000000 2.380508 3.927883 3.488421 1.535146 2.360710 0.000000 2.494599 4.064982 3.569273 1.538174 3.599060 2.572265 0.000000 2.378052 3.308698 4.282817 2.379515 1.521421 1.351840 3.547225 0.000000 2.488913 1.260286 5.756584 3.590521 1.556563 3.493847 4.336770 2.540550 0.000000 3.758735 5.467169 3.628525 2.569886 4.898058 3.474181 1.415713 4.670620 5.741229 0.000000 2.863322 3.352647 4.879933 2.545605 3.804988 3.327703 1.415944 3.956228 4.010274 2.453694 0.000000 3.845854 2.412371 6.888558 4.932040 2.619032 4.574660 5.794652 3.358178 1.499782 7.185247 5.470654 0.000000 2.414345 5.083681 1.192830 1.492373 3.343679 2.463496 2.508759 3.318896 4.738737 2.893131 3.777152 5.962147 0.000000 4.900093 6.161758 4.966475 3.865384 6.044768 4.683578 2.449591 5.837118 6.661754 1.412971 2.832417 8.124603 4.290951 0.000000 4.249340 4.398613 5.935317 3.845350 5.198658 4.575471 2.443794 5.284006 5.246507 2.823059 1.412063 6.660080 4.924209 2.445682 0.000000 4.419529 3.709076 6.951240 5.397009 3.011124 4.844574 6.519063 3.511125 2.569797 7.842039 6.454759 1.423015 6.181472 8.923865 7.736011 0.000000 4.969229 2.831162 8.191621 6.078023 3.912449 5.763037 6.718781 4.613982 2.503429 8.126158 6.132261 1.423049 7.216620 8.909173 7.142474 2.453392 0.000000 5.100394 5.720727 5.978462 4.366317 6.172452 5.138052 2.829409 6.096056 6.457525 2.448988 2.454528 7.900519 5.137164 1.413534 1.414729 8.880482 8.479664 0.000000 5.824264 4.869656 8.275250 6.799591 4.422142 6.167694 7.911502 4.818178 3.853194 9.235972 7.790830 2.457809 7.554275 10.299799 9.030205 1.411107 2.826386 10.211036 0.000000 6.248803 4.238311 9.337989 7.349315 5.076714 6.910933 8.074641 5.671074 3.807922 9.476060 7.524079 2.457870 8.419250 10.284994 8.525792 2.830101 1.407492 9.862765 2.450833 0.000000 6.610775 5.083697 9.377546 7.661963 5.284342 7.086079 8.601393 5.757647 4.337475 9.974967 8.259373 2.838806 8.568982 10.918698 9.382110 2.448631 2.445744 10.655285 1.414199 1.416521 0.000000 2.102286 3.258547 4.319536 3.112636 1.108296 3.092207 4.447890 2.198081 2.191939 5.660100 4.790269 2.769272 3.606924 6.888140 6.192380 2.723024 4.144699 7.117057 4.067248 5.126150 5.097135 0.000000 3.420209 4.840461 3.809850 2.300754 3.425643 1.090918 2.958574 2.195786 4.473408 3.485660 3.803002 5.474451 2.943737 4.603652 4.848213 5.677125 6.614434 5.186288 6.927335 7.712969 7.851657 4.112070 0.000000 3.422671 3.815546 5.177277 3.441058 2.306381 2.186036 4.531303 1.091983 2.939996 5.602969 4.845199 3.301064 4.300773 6.718335 6.103279 3.197868 4.490439 6.935558 4.324462 5.351144 5.284045 2.760244 2.669654 0.000000 4.111604 6.190865 2.979050 2.784400 5.212162 3.608920 2.184668 4.884241 6.279741 1.096488 3.448701 7.671203 2.549928 2.175838 3.919366 8.158413 8.733301 3.440132 9.550660 10.043590 10.412298 5.824853 3.488320 5.794664 0.000000 2.506624 2.279749 5.253765 2.728496 3.191164 3.343694 2.174351 3.582567 3.068083 3.441426 1.095377 4.501392 4.102977 3.927465 2.187909 5.590124 5.076729 3.451987 6.886923 6.475614 7.267249 4.202265 4.026167 4.410132 4.347521 0.000000 5.864863 7.252825 5.407364 4.742848 7.025096 5.517064 3.440603 6.745102 7.721083 2.175278 3.927935 9.179290 4.927076 1.095548 3.440633 9.930245 9.991704 2.180640 11.310742 11.362567 11.968549 7.822183 5.301910 7.604317 2.499580 5.022895 0.000000 4.882103 4.418484 6.931272 4.716018 5.698351 5.355927 3.434760 5.881702 5.448235 3.918680 2.171801 6.767826 5.888456 3.439391 1.095676 7.967151 7.032390 2.179967 9.184684 8.385728 9.372433 6.711530 5.678619 6.621557 5.014913 2.515345 4.347795 0.000000 4.057877 4.074951 6.146779 4.901165 2.651043 4.307700 6.189488 3.014086 2.823402 7.429250 6.363350 2.197402 5.484782 8.615738 7.717201 1.094945 3.455044 8.744599 2.162317 3.924846 3.431638 2.120842 5.117131 2.738435 7.610235 5.629265 9.568689 8.094352 0.000000 5.013411 2.467369 8.390850 6.106651 4.211470 5.942827 6.504403 4.958572 2.663722 7.900507 5.713253 2.166244 7.350746 8.535425 6.568879 3.435493 1.094996 7.953226 3.921116 2.187225 3.447591 4.637501 6.785890 4.980776 8.618853 4.628741 9.628993 6.319771 4.349757 0.000000 6.162213 6.579816 6.996511 5.462068 7.220537 6.194604 3.925257 7.140775 7.406780 3.442217 3.446713 8.825142 6.202819 2.180054 2.182157 9.861316 9.303869 1.095852 11.167103 10.676561 11.539024 8.179431 6.184167 7.943181 4.344721 4.358425 2.513811 2.513796 9.774843 8.698043 0.000000 6.466164 5.839596 8.563828 7.359010 5.050887 6.650701 8.583463 5.317540 4.740919 9.853836 8.600198 3.449123 7.957570 10.989418 9.884079 2.174874 3.921540 11.005965 1.095155 3.443283 2.178751 4.539189 7.345403 4.737953 10.066655 7.754670 11.964792 10.109434 2.482975 5.016259 11.992172 0.000000 7.135154 4.889068 10.322561 8.243738 6.045336 7.840879 8.849201 6.644497 4.675904 10.250598 8.168300 3.449434 9.372404 10.965099 9.054844 3.925291 2.172932 10.427593 3.443121 1.095192 2.181145 6.154627 8.623321 6.330192 10.884835 7.098529 12.051896 8.792117 5.020008 2.524784 11.171791 4.348006 0.000000 7.691985 6.155072 10.385788 8.734120 6.353128 8.113600 9.689798 6.775447 5.432962 11.058518 9.344040 3.934395 9.610000 12.003005 10.449743 3.440434 3.438209 11.729642 2.179173 2.182220 1.095591 6.111583 8.842771 6.229680 11.483005 8.348105 13.051096 10.411010 4.331747 4.356179 12.601690 2.508865 2.513098 0.000000 C18H13NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,10,11,8,6,13,12,7,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,17.3,19.1,20.1/rA:34OO1N1CCC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s4;s4;s5s6;s2s5;s7;s7;s9;s3s4;s10;s11;s12;s12;s14s15;s16;s17;s19s20;s5;s6;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7087018 0.1607990 0.1374181 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= 10014 LenP2D= 32450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.38D-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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -897.384978819109 -897.320529133109 0.064449686000 -897.552565572585 -0.232036439475 -897.632398786113 -0.079833213529 -897.661381630263 -0.028982844150 -897.666737747069 -0.005356116806 -897.667818586031 -0.001080838962 -897.667915467793 -0.000096881762 -897.667922891984 -0.000007424191 -897.667887524119 0.000035367865 -897.667887231575 0.000000292544 -897.667887902323 -0.000000670748 -897.667887970160 -0.000000067836 -897.667888040577 -0.000000070417 -897.667888045786 -0.000000005210 -897.667888046135 -0.000000000348 -897.667888046176 -0.000000000042 -897.667888046220 -0.000000000043 -897.667888046 18 8.931170808373e+02 -5.033772326588e+03 1.770925059161e+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= 1.18D-14 1.00D-09 XBig12= 5.76D+02 1.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.83D+02 2.32D+00. 102 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.40D-01 1.06D-01. 102 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.97D-04 3.76D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.06D-07 3.00D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.60D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.55D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.473 -1.386 204.505 -3.196 5.848 100.034 512.522 -2.572 437.698 -9.127 20.348 169.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2819.200S 2017-12-16T18:23:55.000+01:00 -18.79202 -18.77648 -14.02250 -10.01747 -10.01036 -9.98582 -9.95191 -9.94357 -9.94253 -9.94112 -9.94036 -9.93753 -9.93489 -9.93266 -9.93163 -9.92494 -9.91071 -9.90909 -9.90843 -9.90598 -9.90065 -0.98194 -0.96207 -0.84260 -0.80570 -0.78488 -0.75341 -0.74000 -0.71386 -0.70326 -0.67631 -0.67155 -0.62724 -0.58656 -0.56931 -0.55362 -0.54787 -0.53892 -0.51919 -0.49279 -0.48999 -0.47613 -0.44833 -0.44658 -0.43125 -0.42243 -0.41230 -0.40639 -0.40040 -0.39672 -0.39039 -0.38522 -0.38026 -0.36877 -0.35898 -0.33910 -0.33426 -0.32589 -0.32539 -0.31920 -0.31506 -0.31116 -0.30294 -0.29720 -0.29292 -0.26721 -0.25674 -0.25305 -0.24313 -0.22781 -0.22422 -0.21871 -0.11773 -0.06621 -0.06392 -0.05189 -0.03822 -0.03064 -0.02434 -0.00231 0.05407 0.06606 0.07722 0.08061 0.09108 0.09762 0.10130 0.10575 0.11108 0.11368 0.11911 0.12295 0.13211 0.13664 0.14268 0.14895 0.15290 0.16340 0.17239 0.17608 0.18752 0.19975 0.20735 0.21092 0.22093 0.22641 0.23692 0.24093 0.25359 0.25779 0.26233 0.26677 0.26966 0.27184 0.28062 0.28882 0.29102 0.29616 0.30756 0.31240 0.31633 0.32293 0.33359 0.34045 0.34233 0.34465 0.34836 0.34977 0.35151 0.36166 0.36291 0.36885 0.37378 0.38015 0.38503 0.38854 0.39515 0.39776 0.39887 0.40632 0.41256 0.41980 0.42868 0.43444 0.43678 0.44974 0.45790 0.46803 0.46879 0.47595 0.48349 0.49884 0.50126 0.50935 0.51744 0.52479 0.53230 0.56928 0.57463 0.58767 0.60121 0.60931 0.61244 0.62015 0.62714 0.63754 0.65009 0.65860 0.67056 0.67801 0.69166 0.71062 0.73090 0.73292 0.75199 0.78247 0.78799 0.81379 0.83933 0.85027 0.86742 0.87576 0.89538 0.90851 0.91278 0.92102 0.94154 0.94489 0.97451 0.98668 1.00015 1.01549 1.02620 1.03187 1.07649 1.10204 1.10564 1.12423 1.12820 1.16146 1.17001 1.17681 1.20396 1.22120 1.28061 1.29081 1.30673 1.32793 1.35639 1.41973 1.44433 1.47561 1.50628 1.71907 1.81243 22.25773 22.33092 22.41958 22.48100 22.51671 22.52732 22.55725 22.56341 22.57752 22.58549 22.63338 22.65025 22.66602 22.66881 22.69326 22.71455 22.75014 22.78705 31.48639 41.53253 41.57644 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 O N 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 -0.278569 -0.198054 -0.002033 0.123985 -0.205821 -0.256134 0.415410 -0.223765 0.124312 -0.400510 -0.391366 0.299004 -0.205731 -0.228936 -0.234790 -0.343431 -0.339851 -0.236763 -0.251045 -0.225168 -0.218738 0.252637 0.277001 0.266170 0.246681 0.317117 0.228127 0.229947 0.238383 0.279299 0.229185 0.236006 0.238700 0.238742 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 O N C C C C C C C C C C C C C C C C C C -0.278569 -0.198054 -0.002033 0.123985 0.046816 0.020867 0.415410 0.042406 0.124312 -0.153828 -0.074248 0.299004 -0.205731 -0.000809 -0.004843 -0.105048 -0.060552 -0.007578 -0.015039 0.013532 0.020004 0.00000 -1.94690571e+00 -4.18637468e-01 1.44949188e+00 2.97472843e+02 -1.38606810e+00 2.04504785e+02 -3.19614841e+00 5.84752505e+00 1.00034322e+02 -10.7189 -7.3501 -0.0006 0.0003 0.0004 2.3280 18.9126 35.8211 43.3407 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 18.6309 35.8170 43.3201 47.0774 99.6399 104.8329 117.5552 129.2054 155.1034 181.7508 226.1896 257.4796 260.5028 312.2707 359.7278 389.3643 399.6718 403.7745 426.6104 436.6891 467.0514 518.0807 521.1625 556.4173 612.4933 614.1499 645.9002 662.1596 674.5719 696.4708 707.2535 724.1845 751.6536 768.5180 777.9791 787.3448 839.4359 858.1619 863.3829 896.1771 923.6607 934.1661 938.0220 947.8706 969.2679 988.3615 988.8415 989.1742 992.4047 1000.2246 1012.7375 1013.5957 1025.3755 1031.4184 1034.6640 1069.8635 1088.1275 1099.4470 1115.8293 1174.7895 1175.8875 1190.8194 1198.7692 1203.3364 1210.8696 1233.8247 1293.0929 1298.1616 1326.1917 1330.0793 1382.3981 1387.7521 1436.3945 1436.8964 1479.0470 1482.5396 1574.6497 1593.1303 1599.3069 1609.4191 1613.7700 1626.4559 2182.0362 2983.6742 3124.1029 3131.3024 3132.8592 3141.3237 3141.7856 3151.2920 3151.9767 3161.6559 3164.6961 3172.3735 3180.2397 3212.4317 5.2542 4.0136 4.9695 6.1252 5.1937 8.6467 6.9591 6.1898 5.2522 6.2406 4.8951 6.4385 5.2008 6.5348 7.0672 4.5315 2.8606 2.9097 4.7243 6.4033 4.9628 4.0507 6.6249 5.5487 6.4349 6.4332 6.2043 5.2396 6.0001 1.6747 1.9303 1.8792 3.1689 2.0464 2.1989 5.0718 4.0104 1.2538 1.2530 4.3427 2.5186 1.5699 1.4317 1.6117 5.9667 2.8270 1.9033 5.2143 1.4055 2.5902 1.3422 1.3577 2.6934 2.1833 3.1217 3.1809 1.5756 1.8522 1.2676 1.0524 1.0656 1.1706 1.1270 1.8279 3.1125 2.5873 1.4622 1.5419 1.3207 1.3174 8.1312 8.9402 2.2546 2.2391 2.1843 2.1488 6.7206 6.1934 6.7946 5.7990 6.9158 7.3856 12.6865 1.0827 1.0854 1.0884 1.0853 1.0882 1.0924 1.0966 1.0924 1.0962 1.1016 1.1014 1.0874 1.1086 0.0011 0.0030 0.0055 0.0080 0.0304 0.0560 0.0567 0.0609 0.0744 0.1215 0.1476 0.2515 0.2079 0.3754 0.5388 0.4048 0.2692 0.2795 0.5066 0.7194 0.6378 0.6406 1.0602 1.0121 1.4223 1.4296 1.5250 1.3536 1.6087 0.4786 0.5689 0.5807 1.0548 0.7121 0.7841 1.8524 1.6650 0.5440 0.5503 2.0550 1.2660 0.8072 0.7422 0.8532 3.3027 1.6271 1.0965 3.0060 0.8156 1.5268 0.8111 0.8218 1.6685 1.3685 1.9690 2.1452 1.0992 1.3191 0.9299 0.8558 0.8681 0.9780 0.9542 1.5595 2.6888 2.3207 1.4405 1.5310 1.3686 1.3732 9.1552 10.1443 2.7407 2.7238 2.8153 2.7826 9.8180 9.2615 10.2395 8.8499 10.6115 11.5113 35.5890 5.6788 6.2415 6.2879 6.2761 6.3271 6.3533 6.4164 6.3945 6.4563 6.5005 6.5309 6.4798 6.7408 0.9051 0.4209 0.7807 1.0424 6.2960 2.1116 0.3725 1.2697 0.7001 2.0973 1.0195 4.8818 2.9611 5.7459 0.1950 2.2969 0.0887 0.2453 1.3976 0.7900 4.2737 3.3237 5.5327 2.8715 0.2400 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