Gaussian 09 GINC-KIMIK2073 CBGUSER 000289920 EM64L-G09RevD.01 13-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 264.28189999999984 0 1 AuxInfo=1/0/N:17,6,7,8,9,18,13,11,15,12,14,10,16,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:32S1SONN2CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s6;s3s7;s1s4;s10;s11;s12;s13;s5s12;s2s5s14;s14;s2s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27583.inp" -scrdir="/scratch/" chk=000289920.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 000289920 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 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 17 17 18 10 16 18 8 9 6 7 10 15 16 8 19 20 9 21 22 23 24 25 26 11 12 27 28 13 15 14 29 16 17 30 18 31 32 1.6711 1.7502 1.7583 1.4382 1.4433 1.4894 1.4919 1.3501 1.3536 1.3487 1.5398 1.1091 1.1172 1.5357 1.1144 1.119 1.1062 1.1041 1.1044 1.1059 1.5068 1.5016 1.124 1.1116 1.399 1.4204 1.4002 1.094 1.4246 1.4531 1.096 1.3524 1.0832 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 8 6 6 7 15 4 4 4 8 8 19 4 4 4 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 1 1 4 10 10 10 12 12 27 11 11 13 12 12 14 13 13 16 5 5 12 2 2 5 14 14 18 2 2 17 2 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 9 7 10 10 16 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 11 11 12 27 28 27 28 28 13 15 15 14 29 29 16 17 17 12 30 30 5 14 14 18 31 31 17 32 32 92.0102 112.8576 112.1528 124.8663 122.869 115.9964 109.4291 112.0654 108.3244 110.6646 109.9249 106.3547 109.3048 108.3029 111.7401 110.7411 110.2351 106.4783 110.4086 102.452 109.3825 111.9164 112.1137 110.1343 110.6058 109.3172 102.2667 112.1663 111.9982 110.0312 121.0571 118.0232 120.9136 112.6145 108.9979 110.8981 108.2276 111.9749 103.6691 120.6822 119.8664 119.4377 118.3415 120.9038 120.7545 117.7047 130.1914 112.1039 123.4007 115.5721 121.0241 124.6235 110.2656 125.1103 113.2385 121.1395 125.622 112.3816 119.4539 128.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 16 16 15 15 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 4 4 4 10 10 27 27 28 28 11 11 15 15 11 11 13 13 12 12 29 29 13 13 17 17 13 13 16 16 14 14 31 31 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 16 16 18 18 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 5 14 17 32 6 23 24 7 25 26 8 19 20 8 19 20 9 21 22 9 21 22 1 11 1 11 12 30 2 14 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 12 27 28 12 27 28 13 15 13 15 13 15 14 29 14 29 5 30 5 30 16 17 16 17 2 5 2 5 18 31 18 31 2 32 2 32 -179.6592 0.0751 -0.004 179.9223 -58.7672 -178.108 65.0598 58.8704 -65.1112 178.2951 -55.4458 -178.5908 64.3882 120.7904 -2.3546 -119.3756 55.3726 -65.365 177.6638 -120.9508 118.3116 1.3404 -178.6808 2.2304 -2.8318 178.0794 0.4027 -178.9588 -179.9669 0.3378 55.6782 169.1114 -66.5572 179.6494 -66.9175 57.4139 -63.1684 50.2648 174.5962 -55.5266 66.8031 -168.8988 63.7128 -173.9575 -49.6594 -178.7158 -56.3861 67.912 -106.1199 13.9979 127.5125 72.9959 -166.8863 -53.3717 51.8528 -129.4989 -68.7083 109.9401 177.6401 -3.7115 179.6047 -0.2577 0.9506 -178.9118 -179.7287 -0.4009 -1.0635 178.2643 -0.2748 179.7148 179.5878 -0.4226 179.866 -0.4013 -0.1254 179.6073 -179.8633 0.1822 0.1268 -179.8277 -0.0683 -179.9867 179.8838 -0.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9098 LenP2D= 29086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.02D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00582 0.00658 0.00757 0.00995 0.01451 0.01520 0.01598 0.01662 0.01806 0.01928 0.01984 0.02000 0.02021 0.02101 0.02240 0.02302 0.02442 0.03174 0.03383 0.04209 0.04801 0.05004 0.05185 0.05463 0.05743 0.06148 0.06332 0.06520 0.08920 0.09001 0.09136 0.09240 0.10266 0.10869 0.11614 0.11699 0.13242 0.13356 0.15134 0.15964 0.16001 0.16038 0.16588 0.17038 0.20281 0.22622 0.22832 0.22938 0.23514 0.23674 0.24806 0.25174 0.25601 0.25753 0.27071 0.27510 0.28690 0.28922 0.31213 0.31427 0.31780 0.31850 0.32053 0.32142 0.32446 0.32542 0.32693 0.33047 0.33068 0.33162 0.33341 0.33515 0.34123 0.34354 0.35645 0.36196 0.37717 0.37830 0.38594 0.38656 0.39072 0.42276 0.43886 0.45452 0.51862 0.52365 0.52857 0.53587 0.56537 RFO step: Lambda=-7.13134794D-08. 1 2 0.00123015 0.00000055 0.00000080 0.00000074 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 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 3.26155 3.44268 3.41414 2.77393 2.78859 2.80866 2.80818 2.59587 2.57497 2.54547 2.91991 2.07604 2.09375 2.90824 2.09326 2.08572 2.08312 2.10147 2.09902 2.08179 2.89649 2.89157 2.08346 2.09336 2.67014 2.69405 2.67999 2.07182 2.71469 2.73722 2.07446 2.60599 2.06526 2.05860 1.55380 1.91916 1.95234 2.19692 2.13381 2.02380 1.91757 1.93992 1.89024 1.92646 1.90682 1.88189 1.91741 1.89204 1.88592 1.91750 1.94511 1.90484 1.94097 1.84488 1.92165 1.92819 1.91632 1.91065 1.94258 1.91743 1.84067 1.91818 1.93208 1.91148 2.15547 2.06959 2.05754 1.98038 1.84723 1.94662 1.91027 1.91281 1.86149 2.12045 2.09533 2.06706 2.07883 2.09371 2.11065 2.03710 2.28023 1.96586 2.16616 2.01762 2.09937 2.14710 1.94268 2.19340 1.97459 2.15739 2.15120 1.98784 2.06154 2.23380 -3.13905 0.00169 -0.00024 3.13979 -1.01817 -3.11131 1.10993 1.02058 -1.10805 3.11671 -0.96857 -3.10600 1.11296 2.18920 0.05178 -2.01245 0.96992 -1.12557 3.09536 -2.18718 2.00051 -0.06174 3.12366 0.01958 -0.00017 -3.10425 0.00149 -3.13166 -3.13877 0.00380 0.99095 3.03393 -1.14024 3.13633 -1.10388 1.00514 -1.08040 0.96258 3.07160 -0.99098 1.13722 -3.03218 1.08897 -3.06601 -0.95223 -3.08070 -0.95250 1.16129 -1.80177 0.29321 2.31097 1.30420 -2.88401 -0.86625 0.81633 -2.35395 -1.24246 1.87044 3.00498 -0.16530 3.11819 -0.02261 0.00484 -3.13597 -3.11956 0.01322 -0.00579 3.12699 -0.00021 3.14037 3.14059 -0.00202 3.13801 -0.00445 -0.00274 3.13798 -3.13799 0.00439 0.00262 -3.13819 -0.00129 -3.14113 3.13952 -0.00032 0.00001 -0.00007 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00012 -0.00025 -0.00003 -0.00001 -0.00005 0.00001 -0.00009 0.00010 -0.00007 0.00012 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00005 0.00004 0.00002 0.00007 0.00001 0.00003 0.00002 0.00006 0.00006 -0.00002 -0.00005 0.00000 0.00003 -0.00005 -0.00003 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00002 0.00003 -0.00003 -0.00007 0.00009 0.00009 -0.00003 -0.00006 -0.00006 -0.00004 0.00010 0.00002 0.00008 -0.00006 -0.00009 -0.00005 0.00001 0.00005 -0.00006 0.00014 -0.00013 -0.00002 -0.00004 0.00001 0.00003 -0.00010 0.00013 -0.00003 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00006 0.00000 -0.00006 0.00000 0.00007 -0.00007 -0.00006 -0.00006 0.00012 0.00001 0.00006 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 0.00025 0.00021 0.00022 -0.00022 -0.00022 -0.00022 0.00009 0.00011 0.00012 -0.00021 -0.00019 -0.00018 -0.00007 -0.00014 -0.00009 0.00021 0.00015 0.00020 0.00021 0.00019 -0.00012 -0.00014 -0.00003 0.00003 0.00002 0.00002 -0.00019 -0.00006 -0.00018 -0.00023 -0.00010 -0.00022 -0.00019 -0.00006 -0.00018 0.00012 0.00017 0.00001 0.00020 0.00025 0.00009 0.00010 0.00015 -0.00001 0.00011 0.00006 0.00001 0.00013 0.00008 0.00003 0.00037 0.00033 0.00047 0.00043 0.00045 0.00041 -0.00001 -0.00007 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00006 -0.00004 -0.00008 0.00002 -0.00003 0.00002 0.00002 0.00005 0.00005 -0.00002 0.00001 -0.00006 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00018 0.00007 -0.00007 -0.00012 -0.00005 -0.00002 0.00000 -0.00006 0.00008 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00010 0.00000 0.00002 -0.00005 -0.00002 -0.00003 0.00004 -0.00016 0.00001 -0.00012 0.00010 -0.00003 0.00004 0.00000 0.00001 -0.00023 0.00013 0.00006 0.00007 0.00007 0.00004 0.00001 -0.00013 -0.00005 0.00007 -0.00009 0.00002 -0.00002 0.00003 -0.00001 0.00008 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00009 0.00011 -0.00015 -0.00004 -0.00006 -0.00001 0.00016 0.00011 -0.00006 0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00004 -0.00006 -0.00005 0.00004 0.00002 0.00007 0.00009 -0.00016 -0.00012 0.00008 0.00004 -0.00005 -0.00049 0.00046 0.00019 -0.00013 -0.00009 -0.00003 0.00008 0.00005 0.00009 0.00025 0.00052 0.00044 0.00117 0.00144 0.00136 -0.00028 -0.00038 -0.00037 -0.00117 -0.00126 -0.00125 -0.00049 -0.00075 0.00052 0.00027 -0.00003 0.00005 -0.00039 0.00012 0.00004 -0.00004 -0.00005 -0.00009 -0.00017 -0.00018 -0.00008 -0.00016 -0.00016 0.00003 0.00007 0.00003 0.00017 0.00021 0.00017 0.00002 0.00006 0.00002 0.00068 0.00056 0.00064 0.00093 0.00080 0.00088 0.00084 0.00089 0.00099 0.00104 0.00078 0.00082 0.00007 -0.00008 0.00002 -0.00012 -0.00009 -0.00016 -0.00004 -0.00012 0.00006 -0.00007 0.00021 0.00007 0.00032 -0.00014 0.00043 -0.00003 0.00004 -0.00002 -0.00009 -0.00015 -0.00030 0.00000 -0.00024 0.00006 0.00010 -0.00043 0.00004 -0.00008 -0.00017 -0.00003 -0.00010 0.00010 -0.00012 0.00019 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 0.00003 0.00004 0.00001 0.00003 -0.00008 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00005 0.00004 0.00004 0.00002 -0.00001 0.00000 0.00007 -0.00010 0.00006 -0.00013 0.00006 -0.00003 0.00007 -0.00005 -0.00002 -0.00024 0.00015 0.00008 0.00009 0.00011 0.00006 0.00004 -0.00016 -0.00013 0.00017 0.00000 -0.00001 -0.00008 -0.00002 -0.00005 0.00017 0.00002 0.00005 -0.00007 -0.00010 -0.00007 0.00000 -0.00004 0.00005 -0.00002 -0.00017 -0.00008 -0.00005 0.00017 0.00014 -0.00015 0.00020 -0.00005 0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00008 0.00004 -0.00013 -0.00005 0.00010 -0.00005 0.00001 0.00003 -0.00004 -0.00011 0.00014 -0.00003 -0.00007 -0.00052 0.00045 0.00020 0.00012 0.00012 0.00019 -0.00014 -0.00017 -0.00012 0.00034 0.00063 0.00056 0.00097 0.00125 0.00119 -0.00036 -0.00052 -0.00046 -0.00095 -0.00112 -0.00106 -0.00028 -0.00056 0.00040 0.00013 -0.00005 0.00008 -0.00038 0.00014 -0.00015 -0.00010 -0.00023 -0.00032 -0.00027 -0.00040 -0.00027 -0.00022 -0.00034 0.00015 0.00024 0.00004 0.00036 0.00045 0.00025 0.00012 0.00021 0.00001 0.00080 0.00062 0.00065 0.00106 0.00088 0.00091 0.00121 0.00122 0.00147 0.00147 0.00123 0.00123 0.00005 -0.00015 0.00005 -0.00015 -0.00003 -0.00018 -0.00003 -0.00017 0.00002 -0.00016 0.00023 0.00005 0.00034 -0.00012 0.00049 0.00002 0.00002 -0.00001 -0.00015 -0.00018 -0.00026 0.00001 -0.00023 0.00004 3.26165 3.44225 3.41418 2.77385 2.78842 2.80863 2.80808 2.59598 2.57485 2.54567 2.91991 2.07604 2.09375 2.90828 2.09328 2.08571 2.08312 2.10150 2.09906 2.08179 2.89652 2.89149 2.08343 2.09336 2.67014 2.69407 2.67999 2.07183 2.71464 2.73726 2.07450 2.60601 2.06526 2.05860 1.55387 1.91906 1.95240 2.19679 2.13387 2.02376 1.91764 1.93988 1.89023 1.92622 1.90697 1.88197 1.91750 1.89214 1.88598 1.91753 1.94496 1.90471 1.94114 1.84488 1.92163 1.92811 1.91630 1.91060 1.94275 1.91744 1.84072 1.91811 1.93198 1.91141 2.15546 2.06955 2.05759 1.98036 1.84706 1.94654 1.91022 1.91297 1.86163 2.12030 2.09553 2.06701 2.07884 2.09371 2.11063 2.03714 2.28026 1.96579 2.16625 2.01766 2.09924 2.14705 1.94279 2.19335 1.97461 2.15742 2.15116 1.98773 2.06169 2.23377 -3.13913 0.00117 0.00022 3.13999 -1.01805 -3.11118 1.11012 1.02045 -1.10822 3.11659 -0.96823 -3.10537 1.11352 2.19017 0.05302 -2.01127 0.96957 -1.12609 3.09490 -2.18813 1.99940 -0.06280 3.12338 0.01903 0.00023 -3.10412 0.00144 -3.13158 -3.13914 0.00393 0.99080 3.03383 -1.14046 3.13601 -1.10415 1.00475 -1.08067 0.96236 3.07125 -0.99083 1.13746 -3.03214 1.08934 -3.06556 -0.95197 -3.08057 -0.95229 1.16130 -1.80097 0.29383 2.31161 1.30526 -2.88313 -0.86534 0.81754 -2.35274 -1.24100 1.87191 3.00621 -0.16407 3.11825 -0.02276 0.00488 -3.13612 -3.11960 0.01304 -0.00582 3.12682 -0.00018 3.14021 3.14082 -0.00197 3.13835 -0.00458 -0.00225 3.13800 -3.13797 0.00438 0.00247 -3.13837 -0.00155 -3.14111 3.13929 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.004135 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514279e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 17 17 18 10 16 18 8 9 6 7 10 15 16 8 19 20 9 21 22 23 24 25 26 11 12 27 28 13 15 14 29 16 17 30 18 31 32 1.7259 1.8218 1.8067 1.4679 1.4757 1.4863 1.486 1.3737 1.3626 1.347 1.5451 1.0986 1.108 1.539 1.1077 1.1037 1.1023 1.112 1.1108 1.1016 1.5328 1.5302 1.1025 1.1078 1.413 1.4256 1.4182 1.0964 1.4366 1.4485 1.0978 1.379 1.0929 1.0894 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 8 6 6 7 15 4 4 4 8 8 19 4 4 4 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 1 1 4 10 10 10 12 12 27 11 11 13 12 12 14 13 13 16 5 5 12 2 2 5 14 14 18 2 2 17 2 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 9 7 10 10 16 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 11 11 12 27 28 27 28 28 13 15 15 14 29 29 16 17 17 12 30 30 5 14 14 18 31 31 17 32 32 89.0263 109.9598 111.8606 125.8742 122.2585 115.9549 109.8687 111.1494 108.3028 110.3779 109.2525 107.8241 109.8593 108.4057 108.0554 109.8645 111.4468 109.139 111.2096 105.7038 110.1022 110.4772 109.7973 109.4723 111.3016 109.8605 105.4626 109.9036 110.7 109.52 123.4991 118.5785 117.8885 113.4674 105.8385 111.5331 109.4505 109.5957 106.6557 121.4931 120.0536 118.4336 119.1083 119.9606 120.9311 116.7173 130.6475 112.6352 124.1121 115.6012 120.2849 123.0197 111.3075 125.6727 113.1359 123.6093 123.2548 113.8948 118.1178 127.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 16 16 15 15 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 4 4 4 10 10 27 27 28 28 11 11 15 15 11 11 13 13 12 12 29 29 13 13 17 17 13 13 16 16 14 14 31 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 16 16 18 18 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 5 14 17 32 6 23 24 7 25 26 8 19 20 8 19 20 9 21 22 9 21 22 1 11 1 11 12 30 2 14 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 12 27 28 12 27 28 13 15 13 15 13 15 14 29 14 29 5 30 5 30 16 17 16 17 2 5 2 5 18 31 18 31 2 32 2 -179.8546 0.0968 -0.0135 179.8968 -58.3367 -178.2647 63.5944 58.4751 -63.4867 178.5745 -55.4952 -177.9607 63.7677 125.432 2.9666 -115.3051 55.5725 -64.4906 177.3509 -125.316 114.621 -3.5376 178.9725 1.122 -0.0099 -177.8603 0.0854 -179.4309 -179.8382 0.2175 56.7774 173.8313 -65.3308 179.6986 -63.2475 57.5904 -61.9023 55.1516 175.9896 -56.7791 65.1577 -173.7312 62.3935 -175.6696 -54.5585 -176.5109 -54.574 66.5371 -103.2339 16.7997 132.4086 74.725 -165.2414 -49.6326 46.7723 -134.8715 -71.188 107.1683 172.1726 -9.4711 178.6592 -1.2957 0.2771 -179.6778 -178.7376 0.7573 -0.3315 179.1634 -0.0118 179.9299 179.9426 -0.1157 179.795 -0.2551 -0.157 179.7928 -179.7936 0.2515 0.15 -179.8049 -0.0738 -179.9734 179.8813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.28189999999984 AuxInfo=1/0/N:17,6,7,8,9,18,13,11,15,12,14,10,16,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:32S1SONN2CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s6;s3s7;s1s4;s10;s11;s12;s13;s5s12;s2s5s14;s14;s2s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.618931 0.000000 5.114529 8.961681 0.000000 2.635018 6.948746 2.844269 0.000000 6.079314 2.750368 7.013044 5.077165 0.000000 4.053034 6.659717 2.446171 1.489450 4.593449 0.000000 3.027881 8.021517 2.449823 1.491867 6.410902 2.473845 0.000000 4.921588 8.083727 1.438192 2.472880 5.894031 1.539776 2.883892 0.000000 4.140497 9.202221 1.443299 2.469594 7.355320 2.879437 1.535707 2.400858 0.000000 1.671120 6.696153 4.091720 1.350104 4.810110 2.518009 2.496941 3.560126 3.541538 0.000000 2.725630 5.967971 5.013086 2.486637 3.795115 2.976905 3.884156 4.090384 4.768556 1.506772 0.000000 3.669584 4.466443 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6.138817 6.021301 7.022100 6.894840 8.115921 4.234993 3.722469 1.801909 0.000000 6.086710 8.299048 2.060540 3.438648 6.114224 2.189605 3.863647 1.102342 3.338454 4.561765 4.854340 5.276544 6.204402 6.968692 5.260232 6.858624 8.152930 8.841358 2.553632 2.489629 4.081272 4.901540 0.000000 4.980395 8.784501 2.124492 2.778084 6.381242 2.188167 3.308228 1.112049 2.695665 3.631445 4.033055 4.948470 5.974256 7.029354 5.240103 7.128729 8.286597 9.174564 2.512020 3.098934 3.996042 4.101450 1.808063 0.000000 4.146698 9.863627 2.127212 2.771907 7.801265 3.303516 2.183144 2.692566 1.110752 3.595072 4.758807 5.849940 6.464735 7.675004 6.646212 8.206328 8.701672 9.805113 4.115507 3.982974 3.099389 2.507553 3.680976 2.498536 0.000000 4.957086 10.105650 2.063487 3.434995 8.403662 3.860346 2.186456 3.333898 1.101634 4.518903 5.841228 6.628417 6.973132 8.018361 7.433208 8.622329 8.843080 9.899713 4.903630 4.066506 2.492824 2.590789 4.113328 3.679559 1.806957 0.000000 2.723243 6.537161 5.998530 3.349824 4.402446 4.016970 4.614993 5.086201 5.555618 2.118329 1.102517 2.163434 2.944494 4.241338 3.190516 4.761444 5.459290 6.555053 3.555097 4.732133 5.257130 4.587200 5.847342 4.830290 5.339647 6.540328 0.000000 3.620866 6.543046 4.864962 2.753443 3.990842 2.796280 4.199384 3.691937 4.816713 2.196104 1.107757 2.169208 3.464201 4.608279 2.629246 4.733220 5.997609 6.922785 2.085103 3.653061 4.836787 4.570032 4.292647 3.413598 4.644487 5.898593 1.772788 0.000000 3.048854 4.892329 6.424248 3.639223 3.961157 4.396353 4.486237 5.870442 5.930564 2.829038 2.782693 2.178488 1.096361 2.193551 3.438217 3.442191 2.929559 4.248129 4.288697 4.438569 4.522358 4.406747 6.569835 6.162694 6.221888 6.667578 2.971319 3.839683 0.000000 5.534800 4.879761 6.101282 4.324068 2.086741 3.727369 5.775326 4.771914 6.463504 4.052311 2.771277 2.194524 3.439629 3.879140 1.097756 3.276084 5.303426 5.797695 2.674137 4.076753 6.046017 6.350090 4.889260 4.830025 6.559368 7.508961 3.392947 2.379596 4.355904 0.000000 5.755764 3.732020 8.580172 6.136947 4.669750 6.599998 6.744112 8.126237 8.235485 5.631818 5.497808 4.363215 2.981846 2.246101 5.000281 3.434071 1.092890 2.179231 6.491510 6.225327 6.373888 6.719152 8.623521 8.646068 8.752267 8.805290 5.697269 6.442126 2.894040 6.095956 0.000000 8.168864 2.511162 10.171973 8.033054 4.909135 8.080347 8.758802 9.577619 10.139551 7.702065 7.271122 5.841033 4.756038 3.414067 5.847955 3.602973 2.222092 1.089364 7.798183 7.530821 8.265552 8.956981 9.811302 10.196604 10.744618 10.737884 7.579707 8.001544 5.150788 6.871777 2.649400 0.000000 0.6403868 0.1710350 0.1555630 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= 213 213 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9073 LenP2D= 28915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.10D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1483.28995596455 -1483.32847627365 -0.038520309096 -1483.49521089543 -0.166734621787 -1483.49895153592 -0.003740640484 -1483.53020996624 -0.031258430324 -1483.53237323583 -0.002163269585 -1483.53252219180 -0.000148955970 -1483.53254167597 -0.000019484171 -1483.53254691352 -0.000005237554 -1483.53258157508 -0.000034661556 -1483.53258062160 0.000000953480 -1483.53258206691 -0.000001445308 -1483.53258214347 -0.000000076565 -1483.53258218543 -0.000000041958 -1483.53258218734 -0.000000001912 -1483.53258218754 -0.000000000198 -1483.53258218752 0.000000000020 -1483.53258218756 -0.000000000042 -1483.53258219 18 1.478845820326e+03 -6.505022173820e+03 2.036201503924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00593899e-01 -2.94504942e-01 -3.75406694e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002475330 0.041436474 -0.006026120 0.026788127 -0.038019882 0.006619520 -0.011565592 -0.014185623 -0.010288934 -0.009629932 -0.020351921 -0.005963418 0.004941747 -0.007376616 0.002252511 0.007199776 -0.004871290 0.001666076 0.000964536 0.008348167 -0.009185508 0.001668412 -0.011527127 -0.000770603 -0.003062585 0.000913542 -0.009873304 -0.000585445 0.003222560 0.006139967 -0.003791538 0.005338123 0.022919374 -0.002316787 -0.006342065 0.005936014 -0.001807052 0.006052820 -0.002739488 0.010619994 0.004713235 -0.009446137 0.002441404 -0.000838217 -0.001093474 -0.016808827 0.008229707 0.005382619 -0.024956782 0.018745809 0.004494597 0.011285316 -0.002065156 -0.006024131 -0.003340057 0.004416317 -0.004094643 -0.004176491 0.002708863 0.003382820 -0.002781769 -0.001462593 0.004290454 0.003991952 -0.009473840 0.007986820 0.005025135 0.001485847 0.006141588 0.002355782 0.001873286 0.006367251 0.000859765 0.005939370 0.002112998 0.002594152 0.007690122 0.001209873 -0.005987973 -0.006543260 -0.011035920 0.002505154 -0.003543811 -0.002596154 -0.001906916 0.000956793 -0.000101689 -0.001512297 0.000406089 0.000420175 0.002607957 0.004910309 -0.004773531 0.005905505 -0.000786031 -0.003309606 0.041436474 0.009610540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1483.54711531818 -1483.54712874682 -0.000013428639 -1483.54712821728 0.000000529541 -1483.54712886451 -0.000000647226 -1483.54712889287 -0.000000028365 -1483.54712890233 -0.000000009457 -1483.54712890271 -0.000000000381 -1483.54712890278 -0.000000000068 -1483.54712890274 0.000000000038 -1483.54712890 9 1.478112999264e+03 -6.463616855012e+03 2.015896104440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122957 -88.035636 -18.780726 -14.065572 -14.018444 -9.992439 -9.974163 -9.965846 -9.960521 -9.960330 -9.949931 -9.946484 -9.945954 -9.940196 -9.939044 -9.931340 -9.930381 -9.925985 -7.724301 -7.637555 -5.746219 -5.741828 -5.735456 -5.661028 -5.654607 -5.647945 -0.957008 -0.899631 -0.890406 -0.803486 -0.768461 -0.732499 -0.728038 -0.696123 -0.674524 -0.648993 -0.638707 -0.608530 -0.591436 -0.570149 -0.550194 -0.525813 -0.511454 -0.482719 -0.458847 -0.449997 -0.446859 -0.442563 -0.438203 -0.423734 -0.419161 -0.407273 -0.394969 -0.387172 -0.379819 -0.371161 -0.368091 -0.359886 -0.351692 -0.348527 -0.343142 -0.319366 -0.315790 -0.311043 -0.303512 -0.280436 -0.277748 -0.232183 -0.228349 -0.223137 -0.216069 -0.197931 -0.176817 -0.085040 -0.070308 -0.058411 -0.013588 -0.011544 0.031313 0.040527 0.056580 0.065336 0.071301 0.077373 0.088318 0.093392 0.101519 0.104783 0.109673 0.115737 0.121094 0.133067 0.134598 0.138445 0.146746 0.154082 0.162147 0.165926 0.173395 0.174414 0.182152 0.190528 0.193799 0.200022 0.207553 0.222780 0.237056 0.247575 0.249063 0.259313 0.266548 0.273283 0.277439 0.287154 0.288162 0.295653 0.306311 0.310520 0.320735 0.323961 0.327638 0.338662 0.341299 0.349210 0.354853 0.360198 0.364562 0.373082 0.375715 0.381494 0.395213 0.397554 0.416878 0.418642 0.431559 0.433959 0.442704 0.451345 0.466806 0.471730 0.479574 0.497845 0.503868 0.509896 0.534683 0.555226 0.564608 0.580766 0.590915 0.592737 0.609414 0.618230 0.622889 0.637132 0.650942 0.660210 0.667740 0.677041 0.705632 0.714204 0.722860 0.757948 0.801335 0.835263 0.858570 0.859534 0.879410 0.891019 0.904482 0.907982 0.924703 0.941393 0.957649 0.979668 0.984368 0.995675 1.005546 1.018602 1.029154 1.054338 1.064713 1.089186 1.097947 1.119735 1.135301 1.145528 1.162706 1.173016 1.187599 1.257491 1.275493 1.320619 1.364974 1.384512 1.433286 1.465456 1.490499 1.677837 5.084028 5.108994 5.156867 5.190126 5.210416 5.215277 7.417174 7.434418 22.303505 22.435156 22.459075 22.482146 22.515254 22.526780 22.579011 22.616142 22.624013 22.634831 22.649870 22.686236 22.746969 31.476596 31.532427 41.499083 191.658896 191.690781 121.095930 121.096142 29.118193 22.046585 22.045928 15.958670 15.953218 15.958498 15.958619 15.956769 15.954755 15.955480 15.956574 15.955306 15.953560 15.953399 15.955384 15.955038 18.392314 18.391333 17.454494 17.460023 17.470899 17.450552 17.462400 17.469892 2.341672 1.973724 1.845002 1.734224 1.612786 1.671945 1.601849 1.807347 1.851187 1.818206 1.829425 1.735969 1.583196 1.663507 1.712067 1.466620 1.314086 1.272452 1.353336 1.290800 1.421821 1.198446 1.555149 1.452989 1.279455 1.405165 1.157707 1.497570 1.170275 1.384977 1.264052 1.499015 1.526203 1.527214 1.192935 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-0.21613 0.33544 0.32637 -0.59617 0.10009 -0.27678 -0.20469 -0.21237 -0.05784 -0.43843 -0.27161 -0.03155 -3.47765 0.80899 0.94036 0.13441 -0.01384 -0.30930 2.61289 -1.52459 0.51038 -0.41826 -0.72707 0.29963 0.06317 0.00181 0.09286 0.01628 0.00869 0.04883 -0.20202 -0.13483 -0.08407 -0.03056 -0.00285 -0.02315 -0.02714 -0.07001 -0.00378 -0.00721 0.04505 0.06154 -0.02070 0.04440 -0.02737 -0.09814 -0.00316 -0.07047 0.00088 -0.01874 -0.02736 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74103 1.22737 0.97742 1.00947 1.05745 0.90157 1.80187 1.78905 1.80509 0.21164 0.21345 0.21096 0.72453 0.56665 0.76963 0.85149 0.32894 0.86940 0.74108 1.22729 0.97846 1.00672 1.09865 0.83496 1.79607 1.79959 1.79923 0.21086 0.21009 0.21040 0.67319 0.72192 0.71304 0.48078 0.58056 0.59695 1.13243 0.85934 0.95120 0.90065 1.25864 1.01859 1.12263 0.43392 0.24278 0.31662 1.15924 0.83105 0.82675 0.68090 1.07965 0.95687 1.02511 0.29971 0.01655 0.15979 1.15972 0.83035 0.88374 0.75537 0.91888 1.08215 0.93216 -0.03575 0.26064 0.14667 1.17429 0.81416 0.73491 0.63626 0.91561 0.76348 0.96869 0.08561 0.06350 0.21715 1.17429 0.81418 0.73556 0.61659 0.85029 0.98304 0.81658 0.06541 0.19156 0.11014 1.17440 0.81417 0.74485 0.60791 0.83560 0.95597 0.79755 0.07374 0.19317 0.10362 1.17441 0.81418 0.74632 0.60574 0.90572 0.71305 0.96916 0.10706 0.05416 0.21194 1.17461 0.81402 0.76625 0.57404 0.76541 0.90075 0.82247 0.22567 0.01282 0.17998 1.17423 0.81409 0.72021 0.71115 0.86675 0.94507 0.88074 0.10796 0.24061 0.13959 1.17439 0.81401 0.75477 0.38185 0.86597 0.87164 0.84615 -0.08946 -0.10435 -0.02972 1.17437 0.81390 0.75091 0.59267 0.87623 0.90073 0.83838 0.05876 0.23688 0.19451 1.17434 0.81397 0.75806 0.38040 0.90057 0.86875 0.84729 -0.10467 -0.22885 0.01497 1.17439 0.81407 0.75967 0.55093 0.85417 0.87299 0.86250 0.23498 0.20676 0.23477 1.17435 0.81392 0.73762 0.74804 0.83965 0.87288 0.86159 0.10895 0.22647 0.22434 1.17435 0.81414 0.75038 0.51103 0.86872 0.90065 0.85762 0.06321 0.14259 0.18281 1.17446 0.81413 0.75689 0.66337 0.93104 0.82242 0.82985 0.20657 0.10139 0.21881 0.51477 0.23934 0.50949 0.24584 0.51038 0.25510 0.49975 0.24047 0.51399 0.25547 0.51167 0.29287 0.51168 0.28061 0.51430 0.25541 0.50507 0.20810 0.51066 0.27184 0.50885 0.20541 0.51689 0.23008 0.50992 0.23015 0.50774 0.22559 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 S S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.057005 0.320146 -0.236798 -0.035605 0.066058 -0.373672 -0.357626 -0.300970 -0.301756 -0.236026 -0.600400 0.514753 -0.437340 0.575168 -0.565218 -0.607812 -0.265494 -0.518935 0.245893 0.244664 0.234526 0.259771 0.230536 0.195454 0.207701 0.230297 0.286826 0.217503 0.285732 0.253028 0.259931 0.266671 0.00000 -3.72338351e-01 -3.38765400e-01 -3.99842530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9464 -0.8611 -1.0163 1.6340 -117.1372 -137.1498 -116.9153 7.5588 -12.0475 -3.5530 6.5969 -13.4157 6.8188 7.5588 -12.0475 -3.5530 46.1713 -73.5387 -70.5581 6.8424 26.2482 -57.5957 -17.7080 -1.2052 -32.6807 25.5983 -6664.5086 -1864.2702 -853.8427 329.2537 -476.0114 636.4721 43.0165 -226.7482 55.3336 -1514.0661 -1239.7440 -448.9315 -56.9869 -106.8052 176.3336 0 -1483.5471289 5.428E-9 2.644E-5 4.9046288,-9.9742396,5.0696108,5.6197998,-8.9570121,-2.6415807 C01 [X(C13H14N2O1S2)] -0.3723384 -0.3387654 -0.3998425 @ 0.000006034 0.000015266 0.000005802 -0.000067988 0.000007949 0.000066904 -0.000008812 0.000029959 0.000000364 -0.000030180 0.000019510 -0.000017923 -0.000063241 -0.000022667 0.000052130 0.000020515 0.000023089 -0.000014803 0.000044565 -0.000002823 0.000003851 -0.000006523 0.000014506 -0.000022750 0.000005873 -0.000050641 0.000005534 0.000016878 -0.000049930 -0.000006663 0.000036328 -0.000012788 0.000040480 -0.000040074 0.000002068 0.000017222 0.000009630 0.000012227 0.000031475 0.000006006 -0.000017632 0.000029523 0.000055872 -0.000033592 -0.000041656 0.000065410 0.000027047 -0.000100102 -0.000012090 -0.000032025 0.000035982 0.000015890 0.000037524 -0.000045464 -0.000017116 -0.000004036 0.000014440 0.000003472 0.000008186 -0.000005855 0.000000546 0.000007819 -0.000004832 -0.000014418 0.000005604 -0.000004977 -0.000004133 0.000000122 -0.000010120 -0.000004888 0.000003149 -0.000005810 -0.000001456 0.000010115 -0.000001699 0.000002867 0.000010834 -0.000009809 -0.000005973 0.000005419 -0.000025470 -0.000013458 -0.000002124 -0.000012865 -0.000002974 -0.000004864 -0.000000473 -0.000013965 0.000001332 0.000009721 0.000022881 -0.000009732 0.000004735 -0.000005478 0.000001129 0.000013107 264.28189999999984 AuxInfo=1/0/N:17,6,7,8,9,18,13,11,15,12,14,10,16,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:32S1SONN2CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s6;s3s7;s1s4;s10;s11;s12;s13;s5s12;s2s5s14;s14;s2s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000289920 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.28189999999984 0 1 AuxInfo=1/0/N:17,6,7,8,9,18,13,11,15,12,14,10,16,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:32S1SONN2CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s6;s3s7;s1s4;s10;s11;s12;s13;s5s12;s2s5s14;s14;s2s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28214.inp" -scrdir="/scratch/" chk=000289920-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289920 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 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000272 0.000065 0.059311 0.030508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.224231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.0606280214 224 512 224 73 73 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 32 32 32 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 0 264.28189999999984 AuxInfo=1/0/N:17,6,7,8,9,18,13,11,15,12,14,10,16,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:32S1SONN2CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s6;s3s7;s1s4;s10;s11;s12;s13;s5s12;s2s5s14;s14;s2s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.795150 0.000000 5.297714 9.107325 0.000000 2.735499 7.130363 2.897209 0.000000 6.186906 2.794242 7.157832 5.194193 0.000000 4.148535 6.818614 2.486632 1.486281 4.713601 0.000000 3.124756 8.149884 2.489178 1.486023 6.491149 2.462128 0.000000 5.062766 8.235704 1.467901 2.481437 6.032891 1.545147 2.884632 0.000000 4.276711 9.340734 1.475656 2.475989 7.472021 2.881901 1.538975 2.410632 0.000000 1.725939 6.874817 4.195230 1.373678 4.918355 2.547330 2.504860 3.627441 3.592663 0.000000 2.803421 6.096560 5.103721 2.491195 3.840984 2.965522 3.890140 4.139002 4.825780 1.532757 0.000000 3.748161 4.566731 5.757599 3.209443 2.463329 3.341598 4.563044 4.769973 5.669815 2.560992 1.530154 0.000000 3.771955 4.033847 6.399818 3.735600 2.864868 4.127574 4.808713 5.650663 6.149735 3.065088 2.568424 1.412980 0.000000 5.138425 2.698989 7.340330 4.907236 2.476884 5.044893 5.906909 6.581592 7.244409 4.426424 3.859160 2.440775 1.418188 0.000000 5.115488 4.024700 6.216520 4.121099 1.362615 3.736860 5.522247 5.034570 6.440135 3.754423 2.561005 1.425628 2.438684 2.781716 0.000000 6.147167 1.821786 7.619325 5.467007 1.347006 5.226124 6.609011 6.677880 7.780919 5.130235 4.280056 2.751836 2.430397 1.436550 2.297339 0.000000 5.957369 2.680340 8.361906 5.981397 3.692733 6.222402 6.765007 7.760248 8.187182 5.530059 5.167481 3.839568 2.604912 1.448473 4.209878 2.400708 0.000000 7.282799 1.806685 9.256615 7.064554 3.872397 7.087512 7.882362 8.594138 9.241876 6.713929 6.217350 4.767310 3.739938 2.359975 4.764180 2.543846 1.379031 0.000000 4.412650 6.278295 3.434715 2.143402 3.905993 1.098591 3.422023 2.185530 3.877675 2.689664 2.488436 2.738234 3.799612 4.662582 2.849642 4.628602 5.974988 6.756521 0.000000 4.703187 6.365594 2.753107 2.114450 4.604991 1.107965 2.725158 2.178083 3.285613 3.211215 3.651256 3.609650 4.123748 4.796864 3.904334 4.952786 5.833113 6.598827 1.783156 0.000000 3.800367 7.802374 2.767245 2.115361 6.448586 2.732568 1.107705 3.298715 2.180362 3.173483 4.449702 4.784037 4.815108 5.711272 5.670945 6.422639 6.415654 7.459901 3.736894 2.526051 0.000000 2.507165 8.571257 3.450867 2.107874 7.017629 3.401099 1.103713 3.871151 2.197444 2.564658 4.090421 4.876245 4.958038 6.138817 6.021300 7.022100 6.894840 8.115921 4.234993 3.722469 1.801908 0.000000 6.086710 8.299048 2.060541 3.438648 6.114224 2.189605 3.863647 1.102342 3.338454 4.561765 4.854340 5.276544 6.204403 6.968693 5.260231 6.858624 8.152930 8.841359 2.553632 2.489629 4.081272 4.901540 0.000000 4.980395 8.784500 2.124493 2.778084 6.381242 2.188166 3.308228 1.112049 2.695665 3.631445 4.033055 4.948470 5.974257 7.029354 5.240103 7.128730 8.286597 9.174565 2.512020 3.098934 3.996042 4.101451 1.808064 0.000000 4.146698 9.863627 2.127212 2.771907 7.801265 3.303515 2.183145 2.692567 1.110753 3.595071 4.758807 5.849940 6.464735 7.675004 6.646211 8.206328 8.701672 9.805112 4.115507 3.982974 3.099389 2.507553 3.680976 2.498536 0.000000 4.957086 10.105650 2.063486 3.434996 8.403662 3.860347 2.186456 3.333899 1.101634 4.518903 5.841228 6.628417 6.973133 8.018362 7.433208 8.622329 8.843080 9.899713 4.903629 4.066506 2.492824 2.590790 4.113328 3.679560 1.806958 0.000000 2.723243 6.537161 5.998531 3.349824 4.402446 4.016970 4.614994 5.086202 5.555619 2.118329 1.102518 2.163434 2.944494 4.241339 3.190515 4.761444 5.459290 6.555053 3.555098 4.732133 5.257131 4.587201 5.847343 4.830291 5.339647 6.540328 0.000000 3.620866 6.543046 4.864963 2.753443 3.990842 2.796280 4.199384 3.691937 4.816714 2.196104 1.107757 2.169208 3.464201 4.608279 2.629246 4.733221 5.997609 6.922785 2.085104 3.653061 4.836787 4.570032 4.292647 3.413599 4.644487 5.898593 1.772788 0.000000 3.048854 4.892329 6.424248 3.639222 3.961157 4.396353 4.486237 5.870442 5.930565 2.829038 2.782693 2.178488 1.096361 2.193552 3.438217 3.442191 2.929560 4.248129 4.288697 4.438569 4.522358 4.406746 6.569835 6.162694 6.221887 6.667578 2.971319 3.839683 0.000000 5.534800 4.879761 6.101283 4.324067 2.086741 3.727369 5.775326 4.771914 6.463504 4.052311 2.771277 2.194525 3.439629 3.879140 1.097756 3.276085 5.303427 5.797696 2.674138 4.076753 6.046017 6.350091 4.889260 4.830026 6.559368 7.508962 3.392947 2.379596 4.355904 0.000000 5.755764 3.732020 8.580173 6.136948 4.669750 6.599998 6.744112 8.126238 8.235486 5.631819 5.497808 4.363216 2.981846 2.246102 5.000282 3.434071 1.092890 2.179230 6.491511 6.225327 6.373888 6.719152 8.623521 8.646069 8.752267 8.805290 5.697270 6.442126 2.894040 6.095957 0.000000 8.168864 2.511162 10.171973 8.033054 4.909135 8.080348 8.758802 9.577619 10.139551 7.702066 7.271122 5.841033 4.756038 3.414067 5.847956 3.602973 2.222092 1.089363 7.798184 7.530821 8.265552 8.956981 9.811302 10.196604 10.744617 10.737884 7.579707 8.001544 5.150789 6.871778 2.649400 0.000000 C13H14N2OS2 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 0 264.28189999999984 AuxInfo=1/0/N:17,6,7,8,9,18,13,11,15,12,14,10,16,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:32S1SONN2CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s6;s3s7;s1s4;s10;s11;s12;s13;s5s12;s2s5s14;s14;s2s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6403868 0.1710350 0.1555630 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= 10440 NPrTT= 51778 LenC2= 9073 LenP2D= 28915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.10D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1483.31171540915 -1483.33613562771 -0.024420218569 -1483.50713935749 -0.171003729771 -1483.50792110970 -0.000781752219 -1483.54353078494 -0.035609675234 -1483.54653173497 -0.003000950029 -1483.54680568045 -0.000273945479 -1483.54687436017 -0.000068679718 -1483.54688773622 -0.000013376055 -1483.54704042773 -0.000152691510 -1483.54703985340 0.000000574334 -1483.54704072832 -0.000000874923 -1483.54704092988 -0.000000201564 -1483.54704098238 -0.000000052498 -1483.54704098481 -0.000000002425 -1483.54704098500 -0.000000000194 -1483.54704098503 -0.000000000029 -1483.54704098502 0.000000000013 -1483.54704099 18 1.478113435790e+03 -6.463617885185e+03 2.015896780389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237429. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 4.79D+02 1.40D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.00D+02 2.76D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 1.21D+00 1.21D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 1.35D-03 6.81D-03. 77 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 3.50D-07 4.89D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 3.03D-11 8.06D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 4.24D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.258 -12.368 186.300 -24.135 -16.272 143.654 398.520 -48.382 433.023 -69.386 -52.155 280.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2224.800S 2018-04-13T00:47:49.000+02:00 -88.12296 -88.03562 -18.78073 -14.06556 -14.01844 -9.99242 -9.97416 -9.96584 -9.96052 -9.96033 -9.94992 -9.94648 -9.94595 -9.94018 -9.93904 -9.93133 -9.93037 -9.92598 -7.72430 -7.63754 -5.74622 -5.74183 -5.73546 -5.66102 -5.65460 -5.64793 -0.95701 -0.89963 -0.89040 -0.80348 -0.76845 -0.73250 -0.72803 -0.69612 -0.67452 -0.64899 -0.63870 -0.60853 -0.59143 -0.57014 -0.55019 -0.52581 -0.51145 -0.48271 -0.45884 -0.44999 -0.44686 -0.44256 -0.43820 -0.42373 -0.41916 -0.40727 -0.39496 -0.38717 -0.37981 -0.37116 -0.36809 -0.35988 -0.35169 -0.34852 -0.34314 -0.31936 -0.31578 -0.31104 -0.30350 -0.28043 -0.27775 -0.23218 -0.22835 -0.22313 -0.21606 -0.19792 -0.17681 -0.08503 -0.07030 -0.05841 -0.01358 -0.01154 0.03132 0.04053 0.05659 0.06534 0.07131 0.07739 0.08832 0.09341 0.10153 0.10478 0.10968 0.11574 0.12110 0.13307 0.13460 0.13845 0.14675 0.15408 0.16216 0.16593 0.17341 0.17442 0.18217 0.19055 0.19380 0.20003 0.20758 0.22279 0.23707 0.24762 0.24910 0.25935 0.26657 0.27329 0.27746 0.28717 0.28818 0.29568 0.30632 0.31055 0.32078 0.32398 0.32765 0.33867 0.34131 0.34921 0.35485 0.36020 0.36456 0.37309 0.37573 0.38149 0.39522 0.39754 0.41689 0.41866 0.43160 0.43397 0.44271 0.45136 0.46682 0.47176 0.47959 0.49787 0.50391 0.50991 0.53470 0.55523 0.56459 0.58076 0.59094 0.59275 0.60941 0.61823 0.62290 0.63713 0.65095 0.66022 0.66774 0.67704 0.70562 0.71419 0.72288 0.75795 0.80136 0.83527 0.85858 0.85954 0.87942 0.89103 0.90448 0.90798 0.92471 0.94142 0.95768 0.97968 0.98438 0.99568 1.00555 1.01863 1.02917 1.05435 1.06475 1.08919 1.09795 1.11973 1.13531 1.14554 1.16273 1.17301 1.18759 1.25749 1.27549 1.32061 1.36496 1.38453 1.43331 1.46548 1.49051 1.67784 5.08405 5.10899 5.15689 5.19015 5.21043 5.21528 7.41719 7.43443 22.30352 22.43517 22.45909 22.48216 22.51526 22.52679 22.57902 22.61615 22.62402 22.63484 22.64988 22.68625 22.74698 31.47661 31.53243 41.49908 191.65891 191.69078 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 S S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.057167 0.320157 -0.236802 -0.035841 0.065943 -0.373876 -0.357194 -0.300823 -0.301925 -0.235574 -0.600438 0.514808 -0.437349 0.575048 -0.565167 -0.607672 -0.265551 -0.518925 0.245941 0.244691 0.234425 0.259637 0.230508 0.195406 0.207716 0.230323 0.286809 0.217490 0.285739 0.253026 0.259976 0.266659 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 S S O N N C C C C C C C C C C C C C -0.057167 0.320157 -0.236802 -0.035841 0.065943 0.116757 0.136868 0.125092 0.136114 -0.235574 -0.096140 0.514808 -0.151610 0.575048 -0.312140 -0.607672 -0.005575 -0.252265 0.00000 -3.35710865e-01 -3.76602541e-01 -3.98503036e-01 2.36257968e+02 -1.23681647e+01 1.86299624e+02 -2.41352380e+01 -1.62721411e+01 1.43653608e+02 -10.8043 -0.0026 -0.0025 -0.0019 0.9579 5.0389 15.7766 28.5397 49.0734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0675 28.5175 49.0616 52.2243 78.2280 114.1601 171.3550 201.0259 205.5468 274.6132 285.5817 304.6493 353.8128 374.1077 391.2540 415.6810 424.8077 440.8096 457.9228 475.5825 486.7729 530.6524 542.3007 578.4029 605.1653 647.4906 656.8916 700.2160 716.0957 733.1030 788.6113 792.6405 801.5787 823.0110 832.5908 889.4019 900.5247 905.7647 943.5350 957.1543 965.8345 1009.8643 1022.5712 1045.1782 1050.8047 1069.7656 1094.4348 1097.7261 1110.1408 1150.7797 1166.8165 1186.8552 1203.1945 1211.0292 1248.8578 1254.2487 1260.0554 1274.2550 1294.1627 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