Gaussian 09 GINC-KIMIK2070 CBGUSER 000295427 EM64L-G09RevD.01 22-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 343.07749999999976 0 1 AuxInfo=1/0/N:15,12,22,14,20,21,11,17,10,23,13,19,9,18,16,2,1,7,8,4,5,6,3/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:35ClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s3s16;s3;s1s18;s18;s19;s20;s2s21s22;s11;s7;s12;s14;s15;s15;s15;s17;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19069.inp" -scrdir="/scratch/" chk=000295427.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 000295427 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 35 35 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 19 23 17 18 16 8 8 9 16 25 13 10 11 12 15 13 24 14 26 14 27 28 29 30 17 31 32 19 20 21 22 33 23 34 23 35 1.7128 1.7184 1.4426 1.3841 1.2139 1.2218 1.2184 1.4315 1.3987 1.0311 1.4826 1.4252 1.4025 1.4005 1.4916 1.4004 1.1049 1.3956 1.0917 1.3993 1.095 1.1011 1.1003 1.1024 1.5335 1.1055 1.1118 1.4108 1.3995 1.3931 1.3971 1.0902 1.3999 1.0929 1.3989 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 9 16 5 5 6 7 7 10 9 9 12 9 9 13 10 10 14 8 8 11 12 12 13 10 10 10 28 28 29 4 4 7 3 3 3 16 16 31 3 3 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 16 25 25 6 13 13 10 11 11 12 15 15 13 24 24 14 26 26 11 14 14 13 27 27 28 29 30 29 30 30 7 17 17 16 31 32 31 32 32 19 20 20 18 21 21 22 33 33 23 34 34 23 35 35 21 22 22 117.9238 125.48 116.5262 117.9144 124.7647 117.2266 118.0084 118.7884 121.0469 120.1605 118.9219 121.551 119.5259 119.0807 121.2508 119.6673 121.3574 119.5487 119.0935 119.1891 119.1573 121.6534 118.8247 121.0252 120.15 112.2635 112.5616 111.6927 106.1323 107.6016 106.1871 124.7506 121.0331 114.1986 111.2975 112.3242 101.9193 110.9079 110.9043 109.1503 113.3537 125.7325 120.8702 119.3247 120.4182 120.257 119.0321 120.8337 120.1336 118.2175 120.7869 120.9951 119.5448 120.1476 120.3075 118.7966 119.1442 122.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 16 16 25 25 9 9 25 25 5 5 6 6 7 7 11 11 7 7 10 10 9 9 15 15 9 9 9 12 12 12 9 9 24 24 10 10 26 26 8 8 11 11 4 4 4 7 7 7 3 3 20 20 3 3 19 19 1 1 18 18 18 18 33 33 19 19 34 34 20 20 35 35 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 18 18 9 9 9 9 16 16 16 16 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 31 32 19 20 10 11 10 11 4 17 4 17 11 14 11 14 12 15 12 15 13 24 13 24 14 26 14 26 28 29 30 28 29 30 8 14 8 14 13 27 13 27 12 27 12 27 3 31 32 3 31 32 1 21 1 21 22 33 22 33 23 34 23 34 23 35 23 35 2 22 2 22 2 21 2 21 82.1458 -42.8931 -159.5802 -157.6671 24.7295 166.4371 -14.3065 -10.2427 169.0137 2.8537 -178.6697 179.4918 -2.0316 177.3439 -2.7863 -2.8316 177.0382 178.8282 -1.5608 -0.4349 179.1761 -178.943 1.4536 0.3032 -179.3002 0.3314 -179.8902 -179.2876 0.4907 59.3615 179.0451 -61.6036 -121.0298 -1.3462 118.0051 179.8028 -0.0636 -0.5875 179.5461 -0.0959 179.8002 -179.8753 0.0209 -179.9087 0.1943 -0.0422 -179.9393 -160.6578 -34.8301 86.6247 20.803 146.6307 -91.9145 4.1244 -175.9942 -178.1421 1.7392 176.3442 -3.3729 -1.0922 179.1906 178.6272 -1.1144 -1.2528 179.0055 0.0124 -179.88 179.7316 -0.1608 -179.6369 0.1773 0.1042 179.9183 -179.7379 0.4485 0.1542 -179.6593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 14535 NPrTT= 73670 LenC2= 11982 LenP2D= 37292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.82D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00570 0.00655 0.00739 0.00966 0.01492 0.01505 0.01656 0.01667 0.01755 0.01884 0.01996 0.02040 0.02055 0.02080 0.02090 0.02102 0.02109 0.02109 0.02115 0.02122 0.02126 0.02135 0.02138 0.02152 0.02433 0.03452 0.06001 0.07103 0.07253 0.07342 0.09682 0.11994 0.14885 0.15557 0.15789 0.15951 0.15982 0.16000 0.16001 0.16015 0.16027 0.16064 0.16128 0.19596 0.22315 0.22410 0.22887 0.23537 0.23737 0.24363 0.24780 0.24882 0.24967 0.24998 0.25018 0.25034 0.25046 0.25456 0.25937 0.27843 0.30078 0.31528 0.32480 0.32709 0.33259 0.33339 0.33408 0.33542 0.33687 0.33884 0.34149 0.34216 0.34318 0.34524 0.34572 0.34630 0.35686 0.38707 0.40022 0.41229 0.41470 0.42337 0.42397 0.42748 0.43327 0.45009 0.45514 0.45571 0.45821 0.46147 0.46320 0.46583 0.50183 0.51819 0.54843 0.80609 0.95303 0.97666 RFO step: Lambda=-2.40734885D-08. 1 2 0.00149873 0.00000098 0.00000050 0.00000001 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 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 3.42807 3.43490 2.78284 2.65967 2.38750 2.44247 2.43732 2.68414 2.62104 1.93907 2.80867 2.71013 2.67495 2.67214 2.86741 2.66099 2.06290 2.66158 2.06976 2.66327 2.06406 2.09406 2.08152 2.09366 2.91854 2.08487 2.08491 2.68097 2.67540 2.65553 2.66960 2.06623 2.66425 2.06499 2.65697 2.06556 2.06338 2.24944 2.04122 1.99233 2.16443 2.05532 2.06343 2.04971 2.12462 2.10885 2.06490 2.11377 2.10451 2.06319 2.11392 2.10607 2.12968 2.07086 2.08264 2.06735 2.07227 2.14357 2.05618 2.13372 2.09329 1.95758 1.93276 1.95563 1.86852 1.87519 1.86950 2.20762 2.10306 1.97162 1.96935 1.96403 1.81994 1.90662 1.90585 1.89446 2.02878 2.18165 2.07275 2.08318 2.07839 2.12150 2.10210 2.11081 2.07020 2.06577 2.10147 2.11594 2.08172 2.09655 2.10491 2.07374 2.08714 2.12228 1.41146 -0.75590 -2.80564 -3.11976 0.02353 3.09633 -0.04896 -0.02287 3.11502 0.01779 3.11373 3.13751 -0.04973 -3.13779 0.00241 0.00370 -3.13929 3.13398 -0.01053 -0.00395 3.13473 -3.13572 0.00676 0.00205 -3.13866 0.00256 -3.14107 -3.13613 0.00343 1.06636 -3.13060 -1.04443 -2.07822 0.00801 2.09418 3.14151 0.00138 -0.00096 -3.14110 0.00069 3.14075 -3.13886 0.00121 3.14032 0.00022 -0.00274 3.14035 -2.78506 -0.58649 1.48293 0.39913 2.59770 -1.61607 0.03931 -3.11821 -3.10387 0.02179 3.11956 -0.03536 -0.02029 3.10797 3.11873 -0.02226 -0.00698 3.13522 0.00433 3.14109 -3.12423 0.01252 3.13907 -0.00972 -0.00312 3.13127 -3.13781 0.01104 0.00864 -3.12570 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00003 -0.00002 -0.00002 0.00005 0.00003 0.00000 -0.00009 0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00005 0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00004 -0.00007 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00005 0.00003 -0.00006 -0.00008 0.00005 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00008 0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00008 0.00058 0.00053 0.00052 -0.00128 -0.00151 -0.00042 -0.00040 -0.00016 -0.00015 0.00008 0.00009 -0.00017 -0.00016 0.00008 0.00009 0.00011 0.00012 0.00000 -0.00009 -0.00002 -0.00010 0.00000 0.00006 0.00001 0.00007 0.00000 0.00001 0.00009 0.00010 -0.00021 -0.00025 -0.00026 -0.00029 -0.00034 -0.00035 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00047 -0.00045 -0.00046 -0.00048 -0.00046 -0.00047 -0.00021 -0.00014 0.00001 0.00007 0.00017 0.00017 -0.00007 -0.00006 0.00003 0.00000 -0.00004 -0.00006 0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00000 0.00007 0.00002 -0.00004 0.00000 0.00002 0.00007 0.00002 0.00006 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00008 0.00003 0.00004 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00007 -0.00005 -0.00002 -0.00005 0.00006 -0.00007 0.00002 0.00006 0.00005 -0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00012 0.00026 0.00017 -0.00045 -0.00042 -0.00044 -0.00058 -0.00026 -0.00040 0.00023 0.00024 0.00006 0.00007 0.00004 0.00001 0.00008 0.00005 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0.00007 -0.00001 -0.00006 0.00008 0.00001 -0.00008 -0.00008 0.00005 0.00002 -0.00004 0.00011 -0.00007 -0.00004 -0.00005 0.00010 -0.00002 -0.00004 0.00005 0.00005 -0.00007 0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00007 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00005 0.00007 0.00070 0.00079 0.00069 -0.00173 -0.00193 -0.00085 -0.00098 -0.00042 -0.00055 0.00031 0.00033 -0.00011 -0.00009 0.00012 0.00010 0.00018 0.00017 -0.00014 -0.00020 -0.00002 -0.00007 0.00014 0.00024 0.00000 0.00011 0.00002 0.00003 0.00007 0.00008 -0.00038 -0.00042 -0.00044 -0.00043 -0.00048 -0.00049 -0.00001 0.00001 -0.00012 -0.00010 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00031 -0.00042 -0.00039 -0.00033 -0.00043 -0.00040 -0.00025 -0.00021 -0.00006 -0.00003 0.00019 0.00024 -0.00001 0.00004 0.00006 -0.00001 0.00002 -0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00003 0.00002 0.00004 0.00009 -0.00001 -0.00006 0.00005 0.00000 3.42806 3.43497 2.78283 2.65968 2.38751 2.44244 2.43729 2.68417 2.62107 1.93906 2.80854 2.71011 2.67495 2.67215 2.86743 2.66102 2.06289 2.66157 2.06976 2.66331 2.06407 2.09406 2.08153 2.09367 2.91853 2.08487 2.08491 2.68097 2.67545 2.65558 2.66964 2.06623 2.66427 2.06497 2.65695 2.06556 2.06338 2.24941 2.04117 1.99241 2.16445 2.05532 2.06341 2.04972 2.12460 2.10886 2.06488 2.11377 2.10453 2.06323 2.11386 2.10609 2.12967 2.07088 2.08264 2.06739 2.07232 2.14347 2.05625 2.13371 2.09322 1.95766 1.93277 1.95555 1.86843 1.87524 1.86952 2.20757 2.10317 1.97155 1.96932 1.96399 1.82004 1.90660 1.90580 1.89451 2.02883 2.18158 2.07278 2.08317 2.07838 2.12153 2.10206 2.11082 2.07024 2.06570 2.10151 2.11598 2.08172 2.09656 2.10489 2.07373 2.08709 2.12235 1.41216 -0.75511 -2.80495 -3.12149 0.02161 3.09548 -0.04994 -0.02329 3.11447 0.01810 3.11406 3.13740 -0.04982 -3.13767 0.00251 0.00388 -3.13912 3.13383 -0.01073 -0.00397 3.13466 -3.13558 0.00700 0.00205 -3.13855 0.00258 -3.14104 -3.13606 0.00350 1.06598 -3.13103 -1.04487 -2.07865 0.00753 2.09369 3.14150 0.00139 -0.00108 -3.14120 0.00068 3.14079 -3.13887 0.00123 3.14033 0.00018 -0.00274 3.14030 -2.78538 -0.58691 1.48255 0.39880 2.59726 -1.61647 0.03907 -3.11842 -3.10393 0.02177 3.11975 -0.03512 -0.02030 3.10801 3.11878 -0.02227 -0.00696 3.13517 0.00438 3.14109 -3.12423 0.01247 3.13904 -0.00970 -0.00309 3.13136 -3.13781 0.01098 0.00869 -3.12570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.006121 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.656404e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 19 23 17 18 16 8 8 9 16 25 13 10 11 12 15 13 24 14 26 14 27 28 29 30 17 31 32 19 20 21 22 33 23 34 23 35 1.8141 1.8177 1.4726 1.4074 1.2634 1.2925 1.2898 1.4204 1.387 1.0261 1.4863 1.4341 1.4155 1.414 1.5174 1.4081 1.0916 1.4084 1.0953 1.4093 1.0923 1.1081 1.1015 1.1079 1.5444 1.1033 1.1033 1.4187 1.4158 1.4052 1.4127 1.0934 1.4099 1.0927 1.406 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 9 9 16 5 5 6 7 7 10 9 9 12 9 9 13 10 10 14 8 8 11 12 12 13 10 10 10 28 28 29 4 4 7 3 3 3 16 16 31 3 3 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 16 25 25 6 13 13 10 11 11 12 15 15 13 24 24 14 26 26 11 14 14 13 27 27 28 29 30 29 30 30 7 17 17 16 31 32 31 32 32 19 20 20 18 21 21 22 33 33 23 34 34 23 35 35 21 22 22 118.2232 128.8837 116.9531 114.1523 124.0129 117.7612 118.2259 117.4397 121.7317 120.8282 118.3098 121.1101 120.5798 118.2119 121.1189 120.6692 122.0218 118.6513 119.3267 118.4505 118.7322 122.8172 117.8105 122.253 119.9364 112.161 110.7389 112.0493 107.0582 107.4407 107.1144 126.4871 120.4962 112.9653 112.8356 112.5308 104.2749 109.2411 109.1969 108.5445 116.2405 124.9996 118.7599 119.3576 119.0831 121.5531 120.4417 120.9403 118.6137 118.3598 120.4055 121.2347 119.2738 120.1232 120.6024 118.8167 119.5842 121.5979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 16 16 25 25 9 9 25 25 5 5 6 6 7 7 11 11 7 7 10 10 9 9 15 15 9 9 9 12 12 12 9 9 24 24 10 10 26 26 8 8 11 11 4 4 4 7 7 7 3 3 20 20 3 3 19 19 1 1 18 18 18 18 33 33 19 19 34 34 20 20 35 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 17 18 18 9 9 9 9 16 16 16 16 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 31 32 19 20 10 11 10 11 4 17 4 17 11 14 11 14 12 15 12 15 13 24 13 24 14 26 14 26 28 29 30 28 29 30 8 14 8 14 13 27 13 27 12 27 12 27 3 31 32 3 31 32 1 21 1 21 22 33 22 33 23 34 23 34 23 35 23 35 2 22 2 22 2 21 2 80.8706 -43.3101 -160.7515 -178.7491 1.3484 177.4068 -2.8052 -1.3104 178.4775 1.0193 178.4036 179.7661 -2.8495 -179.7818 0.1382 0.2118 -179.8681 179.5637 -0.6034 -0.2262 179.6067 -179.6636 0.3871 0.1173 -179.832 0.1465 -179.9699 -179.6873 0.1962 61.0978 -179.3703 -59.8414 -119.0731 0.4588 119.9877 179.9954 0.0789 -0.0551 -179.9716 0.0394 179.9519 -179.8434 0.0691 179.9269 0.0123 -0.1568 179.9286 -159.5723 -33.6035 84.9658 22.8682 148.837 -92.5937 2.2526 -178.6601 -177.8386 1.2488 178.7377 -2.0261 -1.1625 178.0737 178.69 -1.2756 -0.3998 179.6346 0.2483 179.9712 -179.0055 0.7175 179.8556 -0.5569 -0.179 179.4085 -179.7832 0.6324 0.4952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.07749999999976 AuxInfo=1/0/N:15,12,22,14,20,21,11,17,10,23,13,19,9,18,16,2,1,7,8,4,5,6,3/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:35ClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s3s16;s3;s1s18;s18;s19;s20;s2s21s22;s11;s7;s12;s14;s15;s15;s15;s17;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382782 0.000000 2.808944 5.860238 0.000000 5.791525 7.865699 3.567439 0.000000 9.426644 11.493287 8.640561 5.965154 0.000000 8.872464 10.936739 7.492131 4.323409 2.162166 0.000000 3.895475 7.062035 2.673780 2.316325 6.013348 5.069504 0.000000 8.544348 10.705761 7.542629 4.758636 1.221843 1.218356 4.953902 0.000000 4.782809 7.736515 4.070362 2.926777 4.727522 4.143028 1.431472 3.770821 0.000000 4.607584 7.720763 4.753719 4.322189 4.958237 4.974604 2.458675 4.281776 1.425157 0.000000 6.149162 8.707033 5.077857 2.800999 3.570969 2.742193 2.467194 2.486795 1.402521 2.450845 0.000000 5.886659 8.690911 6.142016 5.267679 4.121280 4.723550 3.734464 3.761160 2.433760 1.400543 2.807191 0.000000 7.134783 9.559319 6.389483 4.133315 2.312673 2.319243 3.736801 1.482571 2.416063 2.799217 1.400381 2.405978 0.000000 7.042388 9.567258 6.856882 5.210072 2.727253 3.572622 4.247708 2.485431 2.816579 2.437942 2.444503 1.395623 1.399258 0.000000 3.459473 7.008876 4.421954 5.115462 6.415554 6.444568 2.895262 5.773034 2.545701 1.491602 3.826044 2.499088 4.290550 3.793223 0.000000 4.599770 7.172559 2.457564 1.213907 6.476581 5.102895 1.398656 5.308630 2.515851 3.769030 2.981545 4.939755 4.376850 5.201530 4.265731 0.000000 4.166204 6.762801 1.442599 2.396757 8.006945 6.582674 2.462945 6.835882 3.839781 4.892529 4.494052 6.191875 5.885678 6.625427 4.993692 1.533475 0.000000 2.700190 4.484447 1.384125 4.162528 8.992893 7.976946 3.283831 7.951866 4.499440 5.004390 5.543233 6.346138 6.768923 7.129250 4.537613 3.173333 2.422195 0.000000 1.712787 3.975262 2.335469 5.260186 9.419883 8.690343 3.847702 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5.321732 9.660524 8.538907 4.957462 8.607001 5.836128 6.363490 6.561370 7.478521 7.634898 8.073150 6.126120 4.726544 4.331444 2.454947 2.814346 1.412693 2.458011 0.000000 4.089905 1.817669 4.221709 6.412640 10.423790 9.525376 5.607352 9.441376 6.441978 6.690330 7.351601 7.791864 8.344093 8.571368 6.162015 5.633506 5.143993 2.817530 2.417563 2.432087 1.409862 1.406008 0.000000 7.433858 8.946783 5.158735 2.223734 3.981042 2.439006 2.740433 2.698212 2.189198 3.472910 1.091639 3.921840 2.177769 3.457577 4.757506 2.764768 4.299041 5.640249 6.734526 5.512227 7.590706 6.521352 7.479581 0.000000 3.754006 6.891248 2.162800 3.217837 6.897443 6.078548 1.026110 5.839289 2.095620 2.571536 3.377029 3.978387 4.518098 4.792763 2.410813 2.035019 2.458578 2.838051 3.528025 3.628479 4.685139 4.760197 5.184731 3.753855 0.000000 7.092421 9.381705 6.768775 6.450306 4.833712 5.768050 4.600812 4.654915 3.435985 2.164323 3.925559 1.095272 3.408671 2.166673 2.733023 5.911817 6.999591 6.999783 7.166911 7.468528 7.793130 8.071616 8.217305 5.017111 4.669767 0.000000 9.007080 10.636387 7.961275 6.383117 2.425145 3.973659 5.353599 2.692642 3.933748 3.466868 3.452795 2.195150 2.171560 1.092255 4.740817 6.338292 7.747083 8.238921 8.749528 8.379331 9.374250 9.025713 9.495680 4.343756 5.870693 2.527982 0.000000 4.069012 8.016837 3.972560 5.200909 7.093446 6.946058 2.882085 6.327709 2.916461 2.190630 4.253346 3.285883 4.866006 4.515505 1.108127 4.145914 4.560176 4.554261 4.628253 5.549615 5.667344 6.446386 6.484956 5.029221 2.244132 3.499392 5.423677 0.000000 4.941893 8.050044 5.298790 6.265809 6.803070 7.152634 3.959419 6.288613 3.480305 2.167809 4.645667 2.633471 4.829572 4.040920 1.101495 5.332446 5.952745 5.505013 5.358568 6.304830 6.055500 6.910776 6.790818 5.620620 3.503186 2.354509 4.738619 1.776891 0.000000 3.669097 6.474593 3.772948 5.156601 7.088910 6.933537 2.872282 6.319444 2.906379 2.189082 4.242266 3.289789 4.859021 4.515236 1.107918 4.112684 4.555274 3.777630 3.697412 4.544399 4.423746 5.154125 5.091912 5.014934 2.256832 3.508979 5.425494 1.786439 1.777367 0.000000 5.016618 6.743241 2.151948 2.622865 8.674784 7.028412 3.315252 7.408886 4.628237 5.725613 5.160390 7.011803 6.562007 7.396360 5.827070 2.173816 1.103266 2.701053 4.069304 2.693822 5.072635 4.043287 5.037240 4.729552 3.440539 7.882968 8.468567 5.607630 6.911531 5.415395 0.000000 4.721863 7.878868 2.046229 2.926745 8.558138 7.085263 2.971781 7.330665 4.301587 5.263347 5.001367 6.578010 6.367797 7.075661 5.244072 2.173260 1.103285 3.315723 4.431663 3.948646 5.717965 5.350446 6.076364 4.733802 2.925302 7.388749 8.151956 4.722111 6.304514 5.099440 1.791281 0.000000 4.985473 4.954763 2.793726 3.326016 8.506283 7.043593 3.642349 7.320041 4.687487 5.626341 5.208202 6.807787 6.466720 7.197113 5.730768 2.933259 2.616199 2.188992 3.440362 1.093400 3.928743 2.161177 3.415279 4.911939 3.759255 7.618194 8.215925 5.886182 6.723091 5.033712 2.133551 3.672721 0.000000 2.912055 2.927590 4.572832 7.557124 11.285645 10.654762 6.175778 10.374954 6.991014 6.872707 8.167269 7.984935 9.087789 9.039767 5.897531 6.519995 5.892030 3.452873 2.173288 3.928431 1.092746 3.450552 2.186222 8.505886 5.438691 8.175638 9.943759 6.070148 6.300369 4.836207 6.093513 6.598877 5.021448 0.000000 5.720966 2.930574 4.674085 5.612397 9.781450 8.585593 5.594074 8.745553 6.367231 6.985685 6.898292 8.002915 7.920563 8.448638 6.921886 5.242767 4.988595 3.444759 3.907356 2.177234 3.447123 1.093050 2.176317 6.757599 5.556649 8.640492 9.354921 7.320924 7.703101 5.981800 4.536563 6.035814 2.484954 4.353151 0.000000 0.3373568 0.0967297 0.0940508 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= 249 249 250 251 251 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 73670 LenC2= 11872 LenP2D= 36835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1907.28309213868 -1906.69485619828 0.588235940399 -1905.13426906790 1.560587130381 -1907.57035065187 -2.436081583972 -1907.68300306681 -0.112652414939 -1907.58230706271 0.100696004108 -1907.77886327823 -0.196556215522 -1907.80445176202 -0.025588483792 -1907.80595596813 -0.001504206110 -1907.80666105076 -0.000705082629 -1907.80668016613 -0.000019115372 -1907.80668591303 -0.000005746896 -1907.80669394482 -0.000008031798 -1907.80668571426 0.000008230562 -1907.80669711039 -0.000011396129 -1907.80669745827 -0.000000347878 -1907.80669922726 -0.000001768987 -1907.80669953499 -0.000000307731 -1907.80669954535 -0.000000010358 -1907.80669954557 -0.000000000222 -1907.80669954564 -0.000000000074 -1907.80669954567 -0.000000000028 -1907.80669955 22 1.902159978669e+03 -8.738607210728e+03 2.805476131910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84070814e+00 -5.41321275e-01 1.87299313e+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 35 17 17 8 8 8 8 7 7 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 0.016387546 -0.034553902 0.029260501 -0.019216292 0.039015793 0.020878963 -0.001989773 -0.007971351 0.002355233 0.021689264 0.019193986 -0.065224948 0.086709011 0.034664017 0.019426747 -0.037297579 -0.020892637 -0.087682056 0.004062100 0.001955837 0.006012216 -0.040896744 -0.011449458 0.056742723 -0.009769721 -0.004266863 0.000959874 -0.001113340 -0.001022453 0.000761396 0.001006055 -0.001367725 -0.021411675 0.003511392 0.001026250 0.002152168 -0.007195306 -0.001561469 0.009242047 0.016102117 0.005675658 -0.000519923 -0.006412148 -0.000598522 0.009771375 -0.019183697 -0.017163111 0.057119750 -0.003153287 -0.015440084 -0.003737169 0.001498213 -0.002774080 0.007068510 -0.018236468 0.027604233 -0.018791199 0.000816844 -0.002375876 -0.005335231 0.000393978 0.000894759 0.005448239 -0.003211812 0.006357473 -0.005341379 0.009875279 -0.021071154 -0.012722512 0.003343774 0.001478355 0.009181696 -0.000980027 0.001137340 -0.006410568 -0.000416087 -0.000051809 0.002303901 -0.001062845 -0.000362516 -0.001433662 -0.002705894 -0.003332310 0.000278952 0.003032046 0.000674663 -0.000391145 -0.003069234 0.000180668 -0.000613727 0.004932718 -0.001916828 -0.002009476 0.003384856 0.005825474 -0.006163262 -0.000775058 0.001497616 -0.001560960 0.000193317 0.000279791 0.000174479 -0.000253199 0.000710231 0.000210123 0.087682056 0.019886127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1907.83965041127 -1907.83966714110 -0.000016729825 -1907.83966714918 -0.000000008079 -1907.83966717480 -0.000000025625 -1907.83966720518 -0.000000030383 -1907.83966722452 -0.000000019339 -1907.83966722593 -0.000000001412 -1907.83966722590 0.000000000032 -1907.83966722593 -0.000000000030 -1907.83966723 9 1.900734023116e+03 -8.626242032440e+03 2.750145229683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731433 -100.723387 -18.841697 -18.798425 -18.797912 -18.773765 -14.209010 -14.073056 -10.039857 -10.013028 -9.999384 -9.998564 -9.993450 -9.987960 -9.977725 -9.956910 -9.955190 -9.952385 -9.950575 -9.938778 -9.938433 -9.936169 -9.927598 -9.210194 -9.202346 -7.036296 -7.028316 -7.022300 -7.021467 -7.014239 -7.013941 -1.107538 -1.019435 -0.984747 -0.952053 -0.898922 -0.848126 -0.819396 -0.813133 -0.777917 -0.759692 -0.732927 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97483 1.00996 1.09220 0.92641 1.80188 1.79146 1.79388 0.22772 0.22813 0.22789 0.90841 0.78029 0.81202 0.96009 0.73876 0.77415 0.74384 1.22401 0.97468 1.01028 1.09023 0.92798 1.79883 1.78747 1.80111 0.22799 0.22849 0.22733 0.86941 0.72912 0.90360 0.90018 0.66772 0.92230 1.13233 0.85935 0.94283 0.91446 1.24803 1.10907 1.07156 0.44647 0.29662 0.26108 1.13254 0.85915 0.97606 0.86360 1.27082 1.04082 1.06096 0.41378 0.37398 0.23543 1.13276 0.85883 0.99108 0.92954 0.90092 1.02756 1.35760 0.21141 0.35403 0.44566 1.13277 0.85881 0.99238 0.93001 1.24488 1.07360 0.96608 0.39107 0.37583 0.23206 1.15912 0.83111 0.82140 0.75780 0.99556 1.12565 1.00703 0.17507 0.43102 0.16409 1.15967 0.83046 0.89501 0.64844 0.96268 0.96157 0.98231 0.11973 0.28961 0.13139 1.17436 0.81397 0.75964 0.36314 0.81020 0.82007 0.94866 -0.05263 0.16749 -0.17842 1.17439 0.81393 0.75585 0.40715 0.90344 0.78196 0.89107 -0.02119 0.18238 -0.16041 1.17431 0.81396 0.75006 0.60015 0.89066 0.77181 0.97339 0.11399 0.19865 0.19908 1.17438 0.81405 0.75307 0.55366 0.89417 0.78094 0.94097 0.04290 0.21713 0.18128 1.17439 0.81391 0.76608 0.38517 0.89081 0.84463 0.83844 -0.15154 0.18228 -0.15058 1.17437 0.81405 0.75463 0.56154 0.94237 0.77591 0.90099 0.16831 0.20811 0.09806 1.17417 0.81429 0.71972 0.75323 0.92400 0.92426 0.89204 0.23289 0.21095 0.19115 1.17452 0.81413 0.78965 0.25948 0.87798 0.76328 0.84721 0.07845 0.14772 0.08126 1.17439 0.81402 0.74464 0.68815 0.89764 0.97745 0.72769 0.12029 0.23338 0.07989 1.17441 0.81401 0.77301 0.25220 0.82630 0.79857 0.92021 0.17186 -0.00480 -0.23809 1.17442 0.81393 0.73823 0.72552 0.86869 0.83640 0.85004 0.22370 0.06576 0.00933 1.17432 0.81414 0.75078 0.51562 0.82105 0.88333 0.93154 0.21639 0.02351 0.17596 1.17436 0.81406 0.75299 0.51442 0.80591 0.87025 0.94828 0.18011 -0.02515 0.15826 1.17438 0.81409 0.75302 0.53667 0.79392 0.91685 0.90559 0.17790 0.13695 0.00774 1.17447 0.81403 0.74759 0.65369 0.82555 0.79391 0.92409 0.19823 -0.00286 -0.01264 0.49542 0.15112 0.48611 0.12728 0.51479 0.24134 0.50625 0.20498 0.50559 0.25382 0.50965 0.24028 0.50532 0.24925 0.50824 0.24138 0.50760 0.21425 0.51181 0.22078 0.50620 0.20813 0.50971 0.22519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O O O N N 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 -0.015932 -0.034570 -0.281798 -0.227135 -0.209394 -0.197481 -0.467850 0.019139 0.373523 0.271426 -0.486061 -0.352562 0.406411 -0.398324 -0.836701 0.166325 -0.457556 0.512315 -0.306024 -0.306645 -0.193479 -0.217097 -0.116043 0.353462 0.386608 0.243874 0.288768 0.240590 0.250074 0.245431 0.250384 0.278151 0.267408 0.285668 0.265097 0.00000 -1.39812008e+00 -7.42109093e-01 2.03092140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5537 -1.8863 5.1621 6.5447 -169.0573 -145.5872 -162.1136 -2.7327 31.2367 -0.4167 -10.1380 13.3322 -3.1942 -2.7327 31.2367 -0.4167 -2.1882 144.1839 79.2481 41.6621 27.6614 88.4897 -38.3288 58.0021 -29.8246 3.0667 -10743.3864 -2136.5254 -3409.2059 358.4576 2225.9420 474.9885 -102.6900 1788.1565 -148.0297 -2057.0791 -2380.5534 -890.0177 27.6495 576.0613 105.8757 0 -1907.8396672 5.322E-9 1.616E-5 -7.5373258,9.9121349,-2.3748091,-2.0316998,23.2237477,-0.3098096 C01 [X(C15H12Cl2N2O4)] -1.3981201 -0.7421091 2.0309214 @ 0.000004876 -0.000008225 0.000008544 -0.000006150 0.000019079 0.000016113 0.000008794 0.000011194 0.000023672 0.000004929 0.000005563 0.000016527 -0.000022854 -0.000003350 -0.000007875 -0.000005054 0.000005842 0.000012475 -0.000008918 -0.000034429 0.000025696 -0.000002109 -0.000007685 -0.000001978 -0.000000998 0.000017397 -0.000007623 -0.000007654 0.000001761 -0.000005968 -0.000006731 -0.000014903 0.000010538 0.000017304 0.000004284 -0.000001993 0.000042160 0.000024380 -0.000078795 -0.000025757 -0.000007292 0.000025836 0.000000996 -0.000001335 -0.000007823 -0.000027884 0.000008658 -0.000064456 -0.000004773 -0.000016536 -0.000015551 -0.000008264 -0.000016185 0.000026526 0.000005662 -0.000006841 -0.000008355 0.000013180 0.000001752 -0.000021385 -0.000005819 0.000005293 0.000043511 -0.000011799 0.000011709 0.000017948 0.000014186 -0.000012158 -0.000014691 -0.000007921 0.000005083 0.000001913 0.000012463 0.000005652 -0.000001867 0.000004895 -0.000001481 -0.000008328 0.000004650 -0.000001007 -0.000010898 0.000003499 -0.000005640 0.000002962 0.000005113 -0.000007748 0.000000903 0.000003371 0.000003006 0.000000470 0.000003377 0.000006843 0.000006419 0.000001462 0.000004069 0.000000332 -0.000003754 0.000001889 0.000005049 0.000005780 -0.000002525 0.000000937 -0.000000257 0.000003885 0.000011213 343.07749999999976 AuxInfo=1/0/N:15,12,22,14,20,21,11,17,10,23,13,19,9,18,16,2,1,7,8,4,5,6,3/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:35ClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s3s16;s3;s1s18;s18;s19;s20;s2s21s22;s11;s7;s12;s14;s15;s15;s15;s17;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295427 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H12Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.07749999999976 0 1 AuxInfo=1/0/N:15,12,22,14,20,21,11,17,10,23,13,19,9,18,16,2,1,7,8,4,5,6,3/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:35ClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s3s16;s3;s1s18;s18;s19;s20;s2s21s22;s11;s7;s12;s14;s15;s15;s15;s17;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19890.inp" -scrdir="/scratch/" chk=000295427-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 000295427 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 35 35 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000061 0.121699 0.029037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.576135e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2067.5231379773 270 624 270 91 91 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.07749999999976 AuxInfo=1/0/N:15,12,22,14,20,21,11,17,10,23,13,19,9,18,16,2,1,7,8,4,5,6,3/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:35ClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s3s16;s3;s1s18;s18;s19;s20;s2s21s22;s11;s7;s12;s14;s15;s15;s15;s17;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555334 0.000000 2.948152 6.038714 0.000000 6.423209 8.026825 3.660298 0.000000 10.427130 11.577412 8.766827 6.199017 0.000000 9.760407 10.802564 7.591801 4.433694 2.280147 0.000000 4.724962 7.279108 2.709070 2.367276 6.090557 5.103247 0.000000 9.459159 10.687477 7.609274 4.910678 1.292499 1.289772 4.964119 0.000000 5.706970 7.964321 4.082449 3.031298 4.803402 4.183724 1.420385 3.779144 0.000000 5.577097 8.102228 4.705156 4.439393 5.035528 5.042705 2.439599 4.302443 1.434141 0.000000 7.052385 8.795256 5.136394 2.930944 3.644975 2.768986 2.477116 2.487163 1.415523 2.478132 0.000000 6.862457 9.055257 6.109878 5.413696 4.174652 4.796865 3.727059 3.772434 2.445342 1.414034 2.830295 0.000000 8.069820 9.657102 6.430778 4.289550 2.381003 2.384494 3.741132 1.486285 2.423033 2.816159 1.408133 2.412914 0.000000 8.023549 9.804256 6.875488 5.383375 2.767343 3.649832 4.261444 2.491824 2.841805 2.468859 2.473899 1.408446 1.409343 0.000000 4.405973 7.572616 4.296541 5.204829 6.520008 6.532206 2.872967 5.819754 2.570584 1.517368 3.871420 2.546567 4.333481 3.854042 0.000000 5.190187 7.342338 2.513789 1.263411 6.627802 5.186006 1.386994 5.387495 2.532712 3.774277 3.038598 4.969282 4.441580 5.267263 4.237906 0.000000 4.409987 6.930212 1.472613 2.441701 8.165228 6.703059 2.445526 6.929775 3.832672 4.838458 4.553220 6.167538 5.943595 6.659969 4.866851 1.544426 0.000000 2.797679 4.635178 1.407436 4.260557 9.092002 7.987323 3.345635 7.973238 4.548879 5.057433 5.580444 6.399654 6.801291 7.185160 4.592157 3.240070 2.471796 0.000000 1.814054 4.089910 2.399853 5.581471 9.898469 9.037900 4.268616 8.869252 5.314302 5.469699 6.498698 6.764883 7.591850 7.741316 4.649297 4.482742 3.750110 1.418710 0.000000 4.110675 4.108278 2.504205 4.095248 8.957277 7.704732 3.791234 7.823460 4.855038 5.550508 5.613822 6.778475 6.820316 7.358955 5.384444 3.413519 2.919283 1.415762 2.439244 0.000000 2.782757 2.786051 3.709217 6.543404 10.546203 9.767799 5.335388 9.575091 6.227534 6.294353 7.339190 7.467779 8.337341 8.427046 5.488433 5.554735 4.934602 2.464541 1.405249 2.835700 0.000000 4.628079 2.793607 3.775807 5.321732 9.660523 8.538906 4.957462 8.607000 5.836128 6.363489 6.561371 7.478521 7.634897 8.073150 6.126120 4.726543 4.331444 2.454947 2.814346 1.412693 2.458010 0.000000 4.089905 1.817669 4.221709 6.412641 10.423791 9.525377 5.607353 9.441376 6.441979 6.690331 7.351602 7.791865 8.344093 8.571369 6.162016 5.633506 5.143993 2.817530 2.417564 2.432088 1.409862 1.406007 0.000000 7.433858 8.946783 5.158735 2.223734 3.981042 2.439006 2.740433 2.698212 2.189198 3.472909 1.091639 3.921840 2.177768 3.457577 4.757506 2.764768 4.299041 5.640249 6.734526 5.512227 7.590706 6.521352 7.479582 0.000000 3.754006 6.891248 2.162800 3.217837 6.897443 6.078549 1.026110 5.839289 2.095621 2.571536 3.377029 3.978387 4.518099 4.792763 2.410813 2.035019 2.458578 2.838051 3.528025 3.628478 4.685139 4.760196 5.184731 3.753856 0.000000 7.092421 9.381705 6.768775 6.450306 4.833712 5.768050 4.600812 4.654915 3.435985 2.164324 3.925559 1.095272 3.408672 2.166673 2.733022 5.911817 6.999591 6.999783 7.166911 7.468528 7.793130 8.071616 8.217306 5.017111 4.669768 0.000000 9.007081 10.636387 7.961275 6.383117 2.425144 3.973659 5.353599 2.692641 3.933748 3.466868 3.452795 2.195150 2.171560 1.092255 4.740817 6.338292 7.747082 8.238921 8.749528 8.379331 9.374251 9.025713 9.495680 4.343756 5.870694 2.527983 0.000000 4.069013 8.016838 3.972560 5.200910 7.093447 6.946059 2.882085 6.327710 2.916462 2.190631 4.253347 3.285884 4.866007 4.515505 1.108127 4.145914 4.560175 4.554261 4.628253 5.549616 5.667344 6.446386 6.484957 5.029221 2.244133 3.499392 5.423677 0.000000 4.941894 8.050045 5.298790 6.265808 6.803069 7.152634 3.959419 6.288612 3.480305 2.167809 4.645666 2.633471 4.829571 4.040919 1.101495 5.332446 5.952745 5.505013 5.358568 6.304830 6.055501 6.910776 6.790819 5.620619 3.503186 2.354508 4.738619 1.776892 0.000000 3.669097 6.474592 3.772948 5.156601 7.088911 6.933537 2.872282 6.319443 2.906379 2.189083 4.242266 3.289790 4.859021 4.515237 1.107919 4.112684 4.555273 3.777630 3.697411 4.544398 4.423746 5.154123 5.091912 5.014934 2.256831 3.508980 5.425494 1.786439 1.777368 0.000000 5.016618 6.743241 2.151948 2.622865 8.674784 7.028413 3.315252 7.408886 4.628237 5.725612 5.160390 7.011803 6.562007 7.396360 5.827070 2.173816 1.103266 2.701053 4.069304 2.693822 5.072635 4.043287 5.037240 4.729553 3.440538 7.882968 8.468567 5.607630 6.911531 5.415394 0.000000 4.721863 7.878868 2.046229 2.926745 8.558137 7.085263 2.971780 7.330664 4.301587 5.263346 5.001367 6.578009 6.367797 7.075661 5.244071 2.173260 1.103284 3.315723 4.431663 3.948646 5.717965 5.350446 6.076364 4.733801 2.925302 7.388748 8.151956 4.722110 6.304514 5.099439 1.791280 0.000000 4.985473 4.954763 2.793726 3.326016 8.506283 7.043594 3.642349 7.320041 4.687487 5.626341 5.208203 6.807787 6.466720 7.197114 5.730769 2.933259 2.616199 2.188993 3.440363 1.093400 3.928743 2.161177 3.415279 4.911939 3.759255 7.618195 8.215925 5.886183 6.723092 5.033712 2.133551 3.672720 0.000000 2.912055 2.927590 4.572832 7.557123 11.285645 10.654762 6.175778 10.374954 6.991014 6.872707 8.167270 7.984935 9.087788 9.039767 5.897531 6.519994 5.892030 3.452872 2.173288 3.928431 1.092746 3.450552 2.186222 8.505886 5.438690 8.175638 9.943759 6.070148 6.300369 4.836206 6.093513 6.598877 5.021448 0.000000 5.720965 2.930573 4.674085 5.612397 9.781451 8.585594 5.594074 8.745553 6.367232 6.985685 6.898293 8.002915 7.920563 8.448638 6.921886 5.242767 4.988596 3.444759 3.907356 2.177235 3.447123 1.093050 2.176316 6.757600 5.556649 8.640492 9.354922 7.320925 7.703101 5.981800 4.536563 6.035814 2.484955 4.353150 0.000000 C15H12Cl2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.07749999999976 AuxInfo=1/0/N:15,12,22,14,20,21,11,17,10,23,13,19,9,18,16,2,1,7,8,4,5,6,3/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:35ClClOO1O1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s3s16;s3;s1s18;s18;s19;s20;s2s21s22;s11;s7;s12;s14;s15;s15;s15;s17;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3373569 0.0967297 0.0940508 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= 14535 NPrTT= 73670 LenC2= 11872 LenP2D= 36835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1907.31741952497 -1907.36318533124 -0.045765806272 -1905.08831866089 2.274866670351 -1907.50671851828 -2.418399857391 -1907.27538822331 0.231330294972 -1907.79258850561 -0.517200282304 -1907.81090553154 -0.018317025929 -1907.83704500100 -0.026139469461 -1907.83934002559 -0.002295024588 -1907.83958592534 -0.000245899753 -1907.83961170606 -0.000025780715 -1907.83961601172 -0.000004305665 -1907.83967299291 -0.000056981189 -1907.83963862001 0.000034372896 -1907.83968057354 -0.000041953529 -1907.83967918636 0.000001387180 -1907.83967968342 -0.000000497058 -1907.83968194528 -0.000002261852 -1907.83968200792 -0.000000062646 -1907.83968200903 -0.000000001105 -1907.83968200913 -0.000000000105 -1907.83968200910 0.000000000030 -1907.83968201 22 1.900734013988e+03 -8.626241927078e+03 2.750145093104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241000 IEndB= 241000 NGot= 402653184 MDV= 402501995 LenX= 402501995 LenY= 402428654 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.94D+02 9.82D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.24D+02 6.16D+00. 105 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.34D+00 1.30D-01. 105 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.80D-03 3.34D-03. 97 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 3.78D-07 5.74D-05. 21 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.28D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 6.31D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.929 -15.178 199.042 10.872 -20.568 195.294 426.129 -50.852 418.266 16.725 -84.678 441.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4644.300S 2018-04-22T20:45:08.000+02:00 -100.73145 -100.72339 -18.84169 -18.79843 -18.79792 -18.77376 -14.20901 -14.07306 -10.03986 -10.01302 -9.99937 -9.99856 -9.99344 -9.98797 -9.97773 -9.95691 -9.95518 -9.95238 -9.95058 -9.93878 -9.93844 -9.93618 -9.92760 -9.21020 -9.20234 -7.03631 -7.02832 -7.02231 -7.02148 -7.01424 -7.01394 -1.10754 -1.01943 -0.98475 -0.95206 -0.89893 -0.84812 -0.81941 -0.81313 -0.77791 -0.75969 -0.73293 -0.71315 -0.70702 -0.69096 -0.67345 -0.62694 -0.60941 -0.59692 -0.57151 -0.56409 -0.54900 -0.52855 -0.50556 -0.48574 -0.48209 -0.46669 -0.46329 -0.45560 -0.45193 -0.44762 -0.44121 -0.43421 -0.42740 -0.41990 -0.41462 -0.41186 -0.40135 -0.38989 -0.38513 -0.37948 -0.37725 -0.36874 -0.35463 -0.35022 -0.34620 -0.34372 -0.33019 -0.32483 -0.30245 -0.29396 -0.29240 -0.28748 -0.26686 -0.25802 -0.25752 -0.25487 -0.24360 -0.23575 -0.22942 -0.22465 -0.13650 -0.08825 -0.07888 -0.06854 -0.05733 -0.05481 -0.03209 -0.01890 0.01710 0.04188 0.05557 0.06082 0.06610 0.07702 0.08333 0.09246 0.10545 0.10652 0.11720 0.12021 0.12362 0.12892 0.13844 0.14298 0.14562 0.15423 0.15498 0.16009 0.16957 0.17645 0.18306 0.20134 0.20393 0.21048 0.21361 0.22231 0.23098 0.24193 0.24870 0.25661 0.26149 0.27196 0.27798 0.28594 0.28802 0.29309 0.30118 0.30504 0.31492 0.31637 0.32610 0.32994 0.33446 0.33655 0.33771 0.34397 0.34553 0.34971 0.35957 0.36852 0.37310 0.37389 0.37662 0.38047 0.38292 0.39068 0.39439 0.39921 0.40509 0.41773 0.42367 0.43798 0.45224 0.47028 0.48127 0.48379 0.49272 0.49982 0.50232 0.51843 0.52854 0.53225 0.54320 0.55944 0.56133 0.57515 0.57937 0.58970 0.59270 0.60348 0.62226 0.63279 0.63547 0.65201 0.65830 0.67058 0.67946 0.68389 0.69244 0.70255 0.71859 0.73300 0.73788 0.75268 0.77749 0.78184 0.79407 0.81318 0.83493 0.84765 0.85579 0.85818 0.86587 0.88227 0.90229 0.91060 0.92669 0.94692 0.95341 0.96859 0.97629 0.98142 1.00347 1.01222 1.04544 1.05106 1.05780 1.06641 1.08463 1.12368 1.13334 1.15996 1.17633 1.18865 1.20432 1.21627 1.27358 1.28513 1.33830 1.35995 1.37698 1.39767 1.40999 1.46438 1.55094 1.68334 1.75118 1.76782 5.85187 5.86269 5.88008 5.88646 5.89034 5.89728 8.74859 8.84095 22.20817 22.25984 22.39692 22.47318 22.52805 22.53516 22.54693 22.55804 22.59940 22.60969 22.64626 22.65000 22.68087 22.73751 22.75687 31.34604 31.48127 41.45091 41.52099 41.52424 41.55812 217.64231 217.75236 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O O O N N 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 -0.016127 -0.034562 -0.281876 -0.227178 -0.209393 -0.197484 -0.467765 0.019123 0.373320 0.271579 -0.486176 -0.352471 0.406449 -0.398344 -0.836658 0.166408 -0.457645 0.512692 -0.306006 -0.306720 -0.193421 -0.217106 -0.116069 0.353456 0.386629 0.243860 0.288768 0.240574 0.250063 0.245381 0.250405 0.278167 0.267411 0.285644 0.265070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O O O N N C C C C C C C C C C C C C C C -0.016127 -0.034562 -0.281876 -0.227178 -0.209393 -0.197484 -0.081136 0.019123 0.373320 0.271579 -0.132719 -0.108610 0.406449 -0.109576 -0.100640 0.166408 0.070927 0.512692 -0.306006 -0.039309 0.092223 0.047964 -0.116069 0.00000 -1.97735759e+00 1.55277282e+00 -5.54776649e-01 2.54929233e+02 -1.51784205e+01 1.99041638e+02 1.08723756e+01 -2.05675269e+01 1.95293869e+02 -4.5718 -4.4439 -2.5956 0.0026 0.0028 0.0029 11.9578 17.2925 22.3624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5853 17.2293 22.2068 46.6160 57.1165 76.1971 87.6304 98.8098 108.1686 163.7666 170.5123 175.1084 177.7145 192.0651 234.2880 241.7862 266.9047 302.5795 319.0985 337.0107 350.2356 366.7761 388.2915 403.2826 428.1607 441.2316 451.0704 491.4542 527.2770 540.4837 547.8374 572.5191 587.7038 615.9384 626.2578 660.8849 684.0425 697.3948 704.7109 721.9888 749.5371 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