Gaussian 09 GINC-KIMIK2024 CBGUSER 000270269 EM64L-G09RevD.01 17-Mar-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 298.04799999999983 0 1 AuxInfo=1/0/N:6,7,8,11,12,13,14,9,17,10,15,16,18,1,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,18.1/rA:34BrO1OO1NCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s10;s10;s11;s12;s13s14;s2s5;s1s16;s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s5;s13;s14;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26065.inp" -scrdir="/scratch/" chk=000270269.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270269 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 16 18 34 18 9 16 29 7 8 19 20 9 21 22 10 23 24 25 26 11 12 13 27 14 28 15 30 15 31 18 17 32 33 1.9418 1.22 1.3823 0.9948 1.2111 1.4853 1.386 1.0155 1.5322 1.5375 1.1079 1.1081 1.5362 1.1087 1.1094 1.5035 1.11 1.1097 1.1192 1.1123 1.4055 1.405 1.3934 1.0891 1.3941 1.0891 1.4058 1.0941 1.404 1.0939 1.4735 1.5148 1.1097 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 16 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 5 5 5 7 7 25 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 5 1 1 1 16 16 32 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 34 16 29 29 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 12 12 13 27 27 14 28 28 15 30 30 15 31 31 14 18 18 5 17 17 16 32 33 32 33 33 4 15 15 111.9841 119.8266 115.6602 124.0865 111.2701 110.2529 110.1456 109.6349 109.4262 105.9702 112.6981 110.07 110.151 108.6397 109.6277 105.3849 110.5229 109.9586 110.0587 110.5769 110.5837 105.009 111.9341 108.9858 108.42 109.4561 111.0158 106.879 120.1525 120.1637 119.6821 120.2312 119.9941 119.7747 120.2688 119.969 119.7622 119.8753 120.639 119.4857 119.8567 120.6278 119.5155 120.0858 118.352 121.5622 122.6481 121.3121 115.9974 111.379 108.7098 108.9244 109.9532 110.7952 106.9531 118.7597 111.7169 129.5234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 16 16 16 29 29 29 9 9 29 29 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 23 23 24 24 8 8 12 12 8 8 11 11 10 10 27 27 10 10 28 28 11 11 30 30 12 12 31 31 13 13 14 14 2 2 2 5 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 9 9 9 9 9 9 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 4 15 7 25 26 7 25 26 2 17 2 17 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 5 25 26 5 25 26 5 25 26 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 30 15 30 15 31 15 31 14 18 14 18 13 18 13 18 3 4 3 4 1 32 33 1 32 33 -0.1502 179.9091 -103.1565 18.0604 134.0508 69.6519 -169.1312 -53.1408 -5.6834 176.6576 -177.8525 4.4885 -176.6554 -55.2115 60.57 -54.7859 66.658 -177.5605 61.8129 -176.7432 -60.9618 -178.8579 -56.5001 58.7082 58.9144 -178.7278 -63.5195 -56.9077 65.4501 -179.3417 -71.1281 167.927 50.1785 166.6192 45.6743 -72.0742 51.9389 -69.0059 173.2455 -89.323 90.1972 148.6821 -31.7977 32.8032 -147.6766 179.6728 -0.3264 0.1503 -179.8489 -179.6889 0.3371 -0.1665 179.8595 -0.0756 179.9119 179.9235 -0.0889 0.1078 -179.8752 -179.9181 0.0988 0.0163 179.9943 -179.9714 0.0066 -0.0324 179.9904 179.9509 -0.0264 -179.9744 0.093 0.0033 -179.9293 156.2558 35.6851 -82.3298 -26.0514 -146.6221 95.3631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 48927 LenC2= 8166 LenP2D= 26172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 7.39D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00122 0.00273 0.00316 0.00342 0.00526 0.01069 0.01116 0.01493 0.01756 0.01907 0.01926 0.02020 0.02057 0.02073 0.02096 0.02101 0.02117 0.02122 0.03399 0.03521 0.03827 0.04135 0.04306 0.04766 0.04800 0.05309 0.05444 0.06127 0.06596 0.06665 0.08258 0.08512 0.09255 0.09786 0.12143 0.12339 0.12691 0.12805 0.13773 0.14651 0.15988 0.16000 0.16000 0.16002 0.16008 0.16329 0.16549 0.20137 0.21569 0.21850 0.22000 0.22185 0.22483 0.22958 0.23539 0.24097 0.24589 0.24985 0.25034 0.25185 0.26380 0.27928 0.28767 0.29376 0.30075 0.32030 0.32361 0.32554 0.32591 0.32603 0.32670 0.32738 0.32802 0.32853 0.32912 0.33129 0.33938 0.34353 0.34371 0.34915 0.34930 0.35434 0.38421 0.41253 0.41656 0.44777 0.45081 0.45339 0.45585 0.46808 0.48496 0.48630 0.50067 0.87023 0.96757 RFO step: Lambda=-8.14117898D-09. 1 2 3 0.00443340 0.00001290 0.00000000 0.00000971 0.00000001 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 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 D78 D79 3.85996 2.40516 2.65848 1.87944 2.37336 2.78939 2.58543 1.93372 2.91664 2.93968 2.09633 2.09442 2.92364 2.09579 2.09238 2.87161 2.09303 2.09271 2.08675 2.09016 2.68485 2.68487 2.65979 2.07240 2.66126 2.07270 2.68199 2.06939 2.68200 2.06655 2.80531 2.89301 2.07852 2.07927 1.89328 2.12054 2.09442 2.06791 1.96065 1.91773 1.91899 1.90270 1.89971 1.86126 1.98526 1.91170 1.92464 1.88254 1.89448 1.86067 1.95907 1.89331 1.89667 1.92436 1.92119 1.86657 1.97739 1.87173 1.88554 1.90853 1.92588 1.89230 2.10842 2.10771 2.06642 2.11177 2.08264 2.08876 2.11385 2.08219 2.08713 2.09483 2.11789 2.07045 2.09213 2.11084 2.08022 2.08736 2.06453 2.13128 2.16947 2.02955 2.08407 2.04019 1.83831 1.83772 1.91291 1.91209 1.91884 2.11645 1.96662 2.20011 -0.00097 3.14129 -1.54405 0.56353 2.59997 1.56979 -2.60581 -0.56938 -0.01262 -3.13829 -3.12686 0.03064 3.13835 -1.03697 1.00548 -1.02350 1.08437 3.12682 1.01993 3.12780 -1.11294 3.12190 -1.03056 0.99286 0.99200 3.12272 -1.13705 -1.03187 1.09886 3.12227 -1.12764 3.06892 0.98899 3.03140 0.94477 -1.13515 1.02179 -1.06484 3.13842 -1.62752 1.47498 2.54270 -0.63798 0.48750 -2.69318 3.09983 -0.04705 -0.00358 3.13272 -3.10046 0.04727 0.00297 -3.13248 0.00111 3.13831 -3.13518 0.00203 0.00011 -3.13728 3.13554 -0.00184 0.00204 3.13936 -3.13528 0.00204 -0.00264 -3.13979 3.13482 -0.00233 -3.13776 0.00454 -0.00055 -3.14144 3.10480 1.01589 -1.09089 -0.05145 -2.14036 2.03604 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00011 0.00005 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00035 -0.00013 -0.00022 0.00006 -0.00002 0.00004 0.00000 -0.00010 0.00002 -0.00002 -0.00007 -0.00012 -0.00003 0.00019 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00032 0.00022 0.00027 -0.00016 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00020 -0.00004 -0.00016 -0.00003 0.00000 0.00002 -0.00006 0.00002 0.00006 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00725 -0.00713 -0.00721 -0.00725 -0.00713 -0.00721 -0.00011 -0.00017 -0.00011 -0.00017 0.00072 0.00062 0.00058 0.00075 0.00065 0.00060 0.00078 0.00068 0.00064 0.00047 0.00044 0.00047 0.00046 0.00043 0.00046 0.00049 0.00046 0.00049 0.00074 0.00095 0.00092 0.00086 0.00107 0.00104 0.00071 0.00093 0.00089 0.00114 0.00107 0.00116 0.00109 0.00111 0.00105 -0.00006 -0.00005 0.00000 0.00002 0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00015 -0.00009 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0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00020 -0.00006 -0.00013 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00734 -0.00721 -0.00729 -0.00717 -0.00705 -0.00712 -0.00009 -0.00018 -0.00026 -0.00034 0.00074 0.00066 0.00062 0.00076 0.00067 0.00063 0.00078 0.00070 0.00066 0.00015 0.00015 0.00018 0.00016 0.00016 0.00019 0.00020 0.00020 0.00024 0.00050 0.00070 0.00067 0.00060 0.00081 0.00078 0.00048 0.00068 0.00065 0.00214 0.00206 0.00213 0.00205 0.00208 0.00200 -0.00006 -0.00008 0.00002 -0.00001 0.00009 0.00007 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00005 -0.00004 0.00011 0.00016 0.00013 0.00019 0.00024 0.00021 3.86001 2.40514 2.65848 1.87944 2.37335 2.78931 2.58547 1.93374 2.91669 2.93968 2.09633 2.09443 2.92364 2.09580 2.09240 2.87162 2.09302 2.09272 2.08672 2.09022 2.68487 2.68485 2.65978 2.07241 2.66128 2.07270 2.68200 2.06939 2.68198 2.06655 2.80533 2.89304 2.07851 2.07927 1.89330 2.12087 2.09429 2.06771 1.96072 1.91768 1.91905 1.90269 1.89961 1.86128 1.98523 1.91165 1.92454 1.88252 1.89465 1.86071 1.95901 1.89336 1.89664 1.92437 1.92121 1.86659 1.97741 1.87141 1.88576 1.90879 1.92570 1.89228 2.10836 2.10776 2.06643 2.11177 2.08265 2.08875 2.11385 2.08219 2.08713 2.09483 2.11790 2.07045 2.09212 2.11084 2.08022 2.08736 2.06455 2.13127 2.16967 2.02949 2.08393 2.04018 1.83829 1.83773 1.91287 1.91209 1.91889 2.11646 1.96661 2.20011 -0.00096 3.14131 -1.55139 0.55632 2.59268 1.56262 -2.61287 -0.57650 -0.01271 -3.13847 -3.12712 0.03030 3.13909 -1.03631 1.00610 -1.02274 1.08504 3.12745 1.02071 3.12850 -1.11228 3.12205 -1.03041 0.99304 0.99216 3.12288 -1.13685 -1.03166 1.09906 3.12251 -1.12714 3.06962 0.98966 3.03200 0.94558 -1.13438 1.02227 -1.06416 3.13907 -1.62538 1.47705 2.54483 -0.63593 0.48958 -2.69118 3.09977 -0.04713 -0.00357 3.13272 -3.10037 0.04734 0.00298 -3.13249 0.00108 3.13829 -3.13518 0.00203 0.00008 -3.13729 3.13554 -0.00183 0.00206 3.13938 -3.13527 0.00205 -0.00263 -3.13978 3.13482 -0.00234 -3.13781 0.00450 -0.00060 -3.14147 3.10491 1.01606 -1.09076 -0.05126 -2.14012 2.03625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.021154 0.004433 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.050478e-07 Optimization completed on the basis of negligible forces. -- 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 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 16 18 34 18 9 16 29 7 8 19 20 9 21 22 10 23 24 25 26 11 12 13 27 14 28 15 30 15 31 18 17 32 33 2.0426 1.2728 1.4068 0.9946 1.2559 1.4761 1.3681 1.0233 1.5434 1.5556 1.1093 1.1083 1.5471 1.109 1.1072 1.5196 1.1076 1.1074 1.1043 1.1061 1.4208 1.4208 1.4075 1.0967 1.4083 1.0968 1.4192 1.0951 1.4193 1.0936 1.4845 1.5309 1.0999 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 9 9 16 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 5 5 5 7 7 25 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 5 1 1 1 16 16 32 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 34 16 29 29 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 12 12 13 27 27 14 28 28 15 30 30 15 31 31 14 18 18 5 17 17 16 32 33 32 33 33 4 15 15 108.4771 121.4978 120.0012 118.4825 112.3367 109.8779 109.9503 109.0165 108.8456 106.6426 113.7468 109.5325 110.2735 107.8616 108.5458 106.6086 112.2467 108.479 108.671 110.2578 110.0762 106.9464 113.2959 107.242 108.0334 109.3509 110.3446 108.4208 120.8033 120.7627 118.3972 120.9956 119.3266 119.6771 121.1147 119.3007 119.5837 120.0252 121.3463 118.628 119.87 120.9419 119.1876 119.5969 118.289 122.1136 124.3014 116.2845 119.4082 116.8941 105.3271 105.2936 109.6018 109.5544 109.9417 121.2636 112.6792 126.0572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 16 16 16 29 29 29 9 9 29 29 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 23 23 24 24 8 8 12 12 8 8 11 11 10 10 27 27 10 10 28 28 11 11 30 30 12 12 31 31 13 13 14 14 2 2 2 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 18 18 9 9 9 9 9 9 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 4 15 7 25 26 7 25 26 2 17 2 17 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 5 25 26 5 25 26 5 25 26 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 30 15 30 15 31 15 31 14 18 14 18 13 18 13 18 3 4 3 4 1 32 33 1 32 -0.0557 179.9826 -88.4673 32.288 148.9672 89.9424 -149.3022 -32.623 -0.7229 -179.811 -179.1561 1.7558 179.8141 -59.4138 57.6098 -58.6422 62.1299 179.1535 58.4376 179.2097 -63.7668 178.8718 -59.0467 56.8865 56.8374 178.9189 -65.148 -59.1216 62.9599 178.8931 -64.6091 175.8359 56.665 173.6865 54.1315 -65.0395 58.5443 -61.0107 179.8183 -93.2502 84.5104 145.6859 -36.5535 27.9314 -154.308 177.6074 -2.6957 -0.2052 179.4918 -177.6432 2.7086 0.1702 -179.4779 0.0635 179.812 -179.6324 0.1161 0.0063 -179.7528 179.6535 -0.1056 0.1171 179.8722 -179.6382 0.1169 -0.1515 -179.8969 179.6119 -0.1336 -179.7802 0.2603 -0.0315 -179.991 177.8921 58.2064 -62.5036 -2.948 -122.6337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 298.04799999999983 AuxInfo=1/0/N:6,7,8,11,12,13,14,9,17,10,15,16,18,1,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,18.1/rA:34BrO1OO1NCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s10;s10;s11;s12;s13s14;s2s5;s1s16;s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s5;s13;s14;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.995802 0.000000 9.082245 11.475575 0.000000 10.091045 11.985687 2.233444 0.000000 2.963714 2.287780 9.465347 9.886761 0.000000 4.848479 4.907227 7.117067 7.267849 3.135411 0.000000 4.838176 3.715134 8.603201 8.770056 2.504130 1.532165 0.000000 5.913036 6.056108 6.443192 6.597613 4.535779 1.537475 2.533863 0.000000 4.378608 2.797537 9.505148 9.646387 1.485348 2.554161 1.536157 3.913041 0.000000 6.396836 7.264071 4.975595 5.116392 5.486276 2.499022 3.861055 1.503491 5.052782 0.000000 7.478213 8.232961 4.786596 4.318167 6.357521 3.326126 4.685846 2.521662 5.757879 1.405494 0.000000 6.123396 7.672413 4.115443 4.846061 5.892841 3.333926 4.676697 2.521377 5.789489 1.404996 2.430049 0.000000 8.210096 9.415987 3.659729 2.927589 7.430267 4.544088 5.984248 3.802918 6.970792 2.426725 1.393384 2.802838 0.000000 6.996865 8.930009 2.721309 3.662579 7.036976 4.550771 5.978000 3.803643 6.997893 2.427403 2.803758 1.394137 2.434483 0.000000 7.995825 9.731083 2.364155 2.430913 7.732518 5.048884 6.537200 4.304789 7.519314 2.801314 2.422690 2.421542 1.405849 1.404036 0.000000 2.865193 1.220009 10.534448 11.114204 1.386019 4.314674 3.436680 5.568398 2.485001 6.607666 7.591103 6.897666 8.678452 8.078671 8.898029 0.000000 1.941766 2.388245 10.685355 11.500925 2.460903 5.264276 4.677248 6.466253 3.846307 7.308527 8.365567 7.329742 9.310916 8.391699 9.324334 1.514751 0.000000 9.091507 11.099388 1.382266 1.211084 9.044686 6.473807 7.979245 5.777872 8.896163 4.274447 3.756739 3.782549 2.472887 2.511647 1.473519 10.213969 10.543127 0.000000 5.382403 5.430104 7.104477 6.964014 3.497560 1.107947 2.179528 2.176274 2.771710 2.737265 3.097575 3.743001 4.257634 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4.714493 6.029821 4.544615 6.019529 7.211529 4.726648 5.325761 8.883758 6.181219 3.417180 10.371878 8.178741 0.000000 2.562908 2.711113 11.562814 12.444011 3.195990 6.110815 5.485481 7.345291 4.488738 8.229728 9.342670 8.194044 10.284391 9.249228 10.247341 2.163782 1.100300 11.458231 6.607954 5.499844 6.390157 5.247521 7.144495 8.027476 4.496268 5.098104 9.609399 7.516554 3.374821 11.192041 9.456622 1.801658 0.000000 10.363425 12.115490 0.994557 2.377378 10.445366 8.170329 9.691925 7.511089 10.557393 6.013684 5.685984 5.181080 4.444293 3.773363 3.257954 11.267307 11.422486 1.963443 8.055160 7.836480 10.139328 9.977286 7.853225 8.097328 11.610698 10.480786 6.606857 5.821843 9.874795 4.591237 3.380377 11.329901 12.456785 0.000000 0.4623860 0.1009978 0.0867639 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 48927 LenC2= 8165 LenP2D= 26079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 7.98D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -797.414093723712 -797.188635634619 0.225458089093 -797.594821372543 -0.406185737924 -797.483127234563 0.111694137980 -797.775006592513 -0.291879357949 -797.800604455920 -0.025597863407 -797.803375649278 -0.002771193358 -797.804137850232 -0.000762200954 -797.804198853847 -0.000061003615 -797.804207704806 -0.000008850959 -797.804210391934 -0.000002687128 -797.804210492134 -0.000000100200 -797.804210503582 -0.000000011448 -797.804210505670 -0.000000002088 -797.804210505702 -0.000000000033 -797.804210505705 -0.000000000003 -797.804210506 16 7.858557644856e+02 -4.204145167328e+03 1.446667037876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783582. IVT= 157281 IEndB= 157281 NGot= 939524096 MDV= 679640580 LenX= 679640580 LenY= 679594770 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.07152580e-01 1.11317176e-01 6.97898503e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019428605 0.026189829 0.001434719 0.051257662 -0.037057850 -0.028233463 0.003695940 0.027982225 -0.013099888 -0.043048128 -0.043935730 0.036974961 0.002930651 -0.023552364 -0.002340776 0.003213907 -0.000481373 -0.000079079 0.002549477 -0.003207046 -0.001272240 0.000158356 -0.002696789 -0.007006258 0.011979331 -0.003787181 0.003001868 0.006568952 -0.006073083 -0.008177788 0.000141395 -0.003657991 0.002280307 0.001540818 0.003330024 -0.001189612 -0.007065776 -0.006488508 0.006730308 -0.001782988 0.013146403 -0.003571625 -0.006304572 -0.001752355 0.003422339 -0.051312145 0.026291808 0.028597971 0.026178754 0.000048107 -0.003095626 0.028509387 0.028148222 -0.024291543 -0.000305339 -0.001394173 0.000035851 -0.000531640 0.000918627 -0.001111859 -0.001523067 -0.000830492 0.001715905 0.000711571 0.000643178 0.001826959 0.000658106 0.001861150 0.002619912 0.000587682 0.000502467 0.003260020 -0.005428231 0.009351617 0.002576236 -0.000729873 0.000681218 -0.003055963 0.001756397 -0.004616460 0.000331884 0.003378309 0.001883965 -0.003000553 0.001721795 0.007837564 0.000289888 -0.001711910 0.000720288 0.000283463 -0.000816875 -0.000829176 0.000523447 -0.005363886 -0.003283920 0.002815276 -0.003957962 -0.000873614 -0.000493806 0.001772505 -0.005018588 0.001298766 0.051312145 0.014272905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.822254548779 -797.822543211514 -0.000288662736 -797.822537679132 0.000005532383 -797.822545252054 -0.000007572922 -797.822545493326 -0.000000241272 -797.822545546256 -0.000000052929 -797.822545548637 -0.000000002382 -797.822545548939 -0.000000000301 -797.822545548966 -0.000000000027 -797.822545548960 0.000000000006 -797.822545549 10 7.850879621247e+02 -4.177745603336e+03 1.433877010870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783582. IVT= 157281 IEndB= 157281 NGot= 939524096 MDV= 679640580 LenX= 679640580 LenY= 679594770 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= 22791 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 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 -18.810030 -18.764369 -18.752016 -14.044660 -10.037692 -10.022585 -9.972087 -9.948407 -9.932983 -9.932008 -9.921925 -9.921602 -9.918285 -9.918021 -9.913303 -9.910610 -9.909119 -1.014549 -0.964459 -0.933510 -0.862818 -0.797208 -0.767544 -0.744261 -0.714853 -0.689762 -0.678451 -0.655182 -0.616576 -0.581851 -0.563801 -0.556881 -0.533512 -0.525886 -0.483512 -0.480182 -0.446157 -0.438313 -0.433945 -0.423581 -0.413169 -0.404155 -0.400103 -0.399314 -0.396701 -0.386455 -0.377557 -0.371189 -0.357136 -0.350431 -0.345141 -0.336479 -0.334240 -0.325711 -0.313530 -0.310531 -0.301191 -0.298407 -0.275460 -0.270928 -0.260532 -0.240961 -0.235591 -0.234188 -0.231715 -0.222353 -0.091171 -0.073758 -0.050967 -0.039408 -0.002060 0.020167 0.032348 0.039152 0.039292 0.065191 0.075955 0.084400 0.089410 0.095044 0.111741 0.120088 0.122521 0.128234 0.137509 0.138622 0.144440 0.146351 0.148869 0.151420 0.155064 0.164636 0.168483 0.172054 0.177932 0.190234 0.196055 0.205267 0.209852 0.220441 0.230528 0.235839 0.244432 0.253227 0.262530 0.266230 0.273051 0.279154 0.280487 0.288214 0.303304 0.311660 0.315717 0.316164 0.323157 0.336120 0.343233 0.350706 0.353920 0.360478 0.364454 0.373324 0.383410 0.389602 0.394225 0.401711 0.407568 0.416748 0.419824 0.425135 0.429258 0.434848 0.448577 0.451004 0.467274 0.473293 0.480034 0.485015 0.503024 0.512328 0.518652 0.537523 0.560904 0.575090 0.584383 0.594734 0.615318 0.636003 0.644011 0.648930 0.655253 0.670904 0.684133 0.695812 0.721787 0.739714 0.754490 0.787570 0.794684 0.810511 0.823391 0.831818 0.848688 0.858015 0.873721 0.897224 0.917106 0.931447 0.942013 0.952894 0.976352 0.989327 1.018824 1.027057 1.042726 1.051308 1.059952 1.067781 1.091058 1.102637 1.111886 1.138218 1.146949 1.182577 1.228808 1.233749 1.265467 1.303550 1.372429 1.416944 1.424249 1.482349 1.576934 1.666545 1.721314 6.545222 22.289398 22.369408 22.461877 22.503174 22.556986 22.560040 22.563763 22.598740 22.643366 22.660218 22.666414 22.714970 22.771602 31.459664 41.459845 41.533073 41.543403 29.116263 29.117225 29.117790 22.045634 15.956846 15.958336 15.956937 15.958834 15.955597 15.954086 15.954332 15.954452 15.954472 15.954503 15.956703 15.958207 15.957604 2.504863 2.444416 2.848177 2.111571 1.494200 0.806058 1.412430 1.528841 1.614885 1.467942 1.433125 1.607482 1.693038 1.473927 1.511750 1.541940 1.416866 1.286982 1.338766 1.171354 1.213576 1.387421 1.387119 1.702906 1.328948 1.540224 1.569389 1.349475 1.211651 1.366517 1.404002 1.391550 1.572711 1.754936 1.461970 1.690523 1.303145 1.305862 1.343067 1.390621 1.192316 2.357199 0.827567 0.757507 1.157937 1.615733 2.456524 1.739161 2.227990 1.828576 1.447269 1.386432 2.087191 1.930344 0.524641 0.323560 1.466064 0.687629 1.140836 1.095680 1.135674 1.164154 1.494190 1.160158 1.415459 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5.052693 5.178992 3.116474 57.409855 57.405757 57.410226 57.410817 57.391570 57.398775 57.407473 57.400669 57.392366 57.380553 57.382029 57.398499 57.382382 80.073969 105.853767 105.845537 105.841410 7.850879621246D+02 PT4738.700S 2018-03-17T06:54:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.009662 -0.223154 -0.450832 -0.227164 -0.371088 -0.388597 -0.345242 -0.576336 -0.409158 0.527740 -0.411603 -0.409040 -0.369534 -0.331373 0.241152 0.306865 -0.797346 0.110967 0.215098 0.218648 0.204566 0.224048 0.217378 0.213665 0.258857 0.213166 0.245533 0.244953 0.313050 0.267732 0.278302 0.308064 0.308022 0.383000 0.00000 -10.02259 -9.97209 -9.94841 -9.93298 -9.93201 -9.92193 -9.92160 -9.91828 -9.91802 -9.91330 -9.91061 -9.90912 -1.01455 -0.96446 -0.93351 -0.86282 -0.79721 -0.76754 -0.74426 -0.71485 -0.68976 -0.67845 -0.65518 -0.61658 -0.58185 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-0.08808 0.14387 -0.10705 0.22072 0.30274 0.33410 -0.19662 -0.24881 -0.09687 0.15767 0.17676 -0.01216 0.05690 0.17838 0.00342 0.19159 0.13804 -0.09739 -0.11910 -0.15926 0.03103 0.51341 0.03565 0.24363 0.23187 0.02407 0.08981 0.15235 0.00865 -0.03093 -0.01315 -0.05117 0.06858 -0.06526 -0.02517 0.05178 0.11879 0.02800 -0.21403 -0.08790 0.29730 0.44475 0.04935 0.08098 -0.14896 -0.06597 0.90750 0.57717 -1.33509 -0.11118 -0.15829 -0.11892 0.31068 -0.49784 0.05028 0.46565 0.34324 -0.20525 -0.38249 0.36274 0.44094 0.53637 -0.37612 -0.20002 -0.16088 0.11439 -0.55562 -0.58689 -0.03609 -0.04089 0.07690 0.16447 0.10976 0.30577 -0.13641 -0.15167 -0.06858 -0.00503 0.07767 -0.14082 -0.00414 0.33626 -0.00638 -0.01358 -0.00101 0.05585 0.03449 -0.02874 0.03338 -0.01630 0.03214 -0.04160 0.01586 -0.00554 -0.01076 0.02195 0.00031 -0.01079 0.00023 -0.00301 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 33 H 1S 2S 34 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|33 H 1S|2S|34 H 1S|2S 1.21470 0.76930 1.21589 1.24536 1.19343 0.43854 0.48309 0.41735 0.02356 0.01675 0.02352 1.13255 0.85917 0.97507 0.86587 1.10662 1.21008 1.05122 0.35309 0.38709 0.32011 1.13236 0.85938 0.95256 0.89279 1.12286 1.06917 1.25306 0.34971 0.30932 0.50059 1.13254 0.85916 0.97557 0.85719 1.13273 1.21248 1.02854 0.30510 0.40415 0.34631 1.15917 0.83117 0.82849 0.68559 1.05440 0.97698 1.07924 0.27204 0.15202 0.30208 1.17432 0.81423 0.72591 0.61646 0.85538 0.91393 0.87993 0.06084 0.19669 0.14090 1.17430 0.81423 0.72537 0.61611 0.85796 0.91118 0.88958 0.04848 0.17514 0.14171 1.17426 0.81415 0.72073 0.69992 0.86323 0.92065 0.89277 0.08103 0.22935 0.16807 1.17432 0.81424 0.73174 0.64618 0.94545 0.75779 0.92838 0.16211 0.07442 0.17376 1.17446 0.81393 0.76069 0.40398 0.89155 0.90062 0.76812 -0.12291 -0.21502 0.10692 1.17438 0.81402 0.75077 0.55930 0.89745 0.92339 0.79480 0.06687 0.21308 0.21495 1.17438 0.81402 0.75023 0.55912 0.90915 0.90458 0.80245 0.15515 0.08139 0.24411 1.17441 0.81399 0.75458 0.56786 0.91900 0.90630 0.77704 0.14067 0.08808 0.21123 1.17441 0.81399 0.75405 0.57128 0.89476 0.93901 0.76947 0.04084 0.18704 0.18629 1.17433 0.81400 0.75385 0.44522 0.87375 0.91384 0.83046 -0.05774 -0.14207 0.14764 1.17454 0.81425 0.79428 0.20829 0.80505 0.88615 0.79512 0.11144 0.02705 0.09488 1.17449 0.81404 0.73349 0.85605 0.88141 0.84342 0.86658 0.22577 0.12702 0.21736 1.17465 0.81385 0.80707 0.23680 0.90443 0.78203 0.75181 0.14503 0.10823 0.16539 0.51329 0.27848 0.51407 0.26458 0.51220 0.28168 0.51147 0.25530 0.51196 0.27245 0.51279 0.27817 0.50906 0.23227 0.51395 0.27029 0.51548 0.24562 0.51530 0.24620 0.48643 0.19519 0.51054 0.21992 0.51170 0.21502 0.50469 0.18801 0.50436 0.18541 0.47264 0.14366 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 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041468 -0.260863 -0.441804 -0.253767 -0.341189 -0.378591 -0.354066 -0.564173 -0.408396 0.517641 -0.409031 -0.394579 -0.353150 -0.331119 0.246716 0.288961 -0.739626 0.110713 0.208222 0.221350 0.206127 0.233228 0.215592 0.209041 0.258668 0.215762 0.238893 0.238503 0.318381 0.269533 0.273276 0.307293 0.310226 0.383694 0.00000 2.84893498e-01 -1.49878321e-01 1.30855092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7241 -0.3810 0.3326 0.8832 -143.0872 -108.8256 -118.1136 -7.0030 9.2630 -4.8994 -19.7451 14.5166 5.2285 -7.0030 9.2630 -4.8994 -182.6946 -97.9673 -78.3980 -74.6891 76.0021 -12.9314 -41.7792 -26.0700 -32.2486 -22.6549 -11469.1337 -1964.1241 -706.1524 -652.1616 19.9254 -508.2243 -293.0881 -442.7072 -264.6787 -1845.7570 -1996.6021 -450.7988 -132.9383 -219.2734 -161.1700 0 -797.8225455 6.844E-9 4.606E-6 -14.6799758,10.7927205,3.8872553,-5.2065881,6.8868399,-3.6426124 C01 [X(C13H16Br1N1O3)] 0.2848935 -0.1498783 0.1308551 @ 0.000006006 -0.000013136 -0.000007210 0.000003526 -0.000006595 0.000003079 0.000001682 0.000007900 -0.000003277 -0.000004275 0.000005466 -0.000000224 -0.000012830 0.000000924 -0.000002592 -0.000004093 -0.000005770 0.000006500 0.000000217 -0.000002555 0.000002252 0.000000390 -0.000001660 -0.000000429 0.000001307 -0.000002324 -0.000006592 0.000003166 0.000012387 -0.000007555 -0.000001314 0.000004284 0.000010103 -0.000002729 -0.000004561 -0.000007486 0.000002778 -0.000002478 -0.000000117 -0.000002883 0.000002703 0.000000681 0.000001978 0.000005619 -0.000002535 0.000008171 -0.000004950 0.000002954 -0.000007100 0.000012866 0.000008639 0.000008202 0.000002133 -0.000002907 -0.000000693 0.000001001 0.000000592 -0.000001006 0.000000018 0.000001226 -0.000002598 -0.000002636 0.000002453 -0.000001971 -0.000003876 0.000002505 0.000000140 0.000003979 0.000005608 -0.000001632 -0.000001698 -0.000003711 0.000000569 -0.000007248 0.000000440 -0.000003476 -0.000002133 -0.000000124 -0.000002190 0.000001246 0.000000579 0.000001166 -0.000000522 -0.000000277 0.000003253 0.000002932 0.000003015 -0.000001548 0.000004628 -0.000000726 0.000001961 0.000002102 -0.000001313 0.000003274 -0.000006673 -0.000001083 0.000002759 -0.000007376 -0.000000976 -0.000000206 0.000006003 -0.000001490 298.04799999999983 AuxInfo=1/0/N:6,7,8,11,12,13,14,9,17,10,15,16,18,1,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,18.1/rA:34BrO1OO1NCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s10;s10;s11;s12;s13s14;s2s5;s1s16;s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s5;s13;s14;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000270269 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.04799999999983 0 1 AuxInfo=1/0/N:6,7,8,11,12,13,14,9,17,10,15,16,18,1,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,18.1/rA:34BrO1OO1NCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s10;s10;s11;s12;s13s14;s2s5;s1s16;s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s5;s13;s14;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26992.inp" -scrdir="/scratch/" chk=000270269-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270269 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000132 0.000037 0.125278 0.029709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.9580528989 213 491 213 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.04799999999983 AuxInfo=1/0/N:6,7,8,11,12,13,14,9,17,10,15,16,18,1,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,18.1/rA:34BrO1OO1NCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s10;s10;s11;s12;s13s14;s2s5;s1s16;s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s5;s13;s14;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229289 0.000000 9.538903 11.150943 0.000000 10.519800 11.764330 2.321717 0.000000 3.190378 2.335461 9.522021 9.964983 0.000000 5.365674 4.650707 7.225166 7.351322 3.125241 0.000000 5.415648 3.535586 8.737163 8.855286 2.525612 1.543421 0.000000 6.591946 5.697967 6.554146 6.646294 4.546727 1.555612 2.574305 0.000000 4.638410 2.864151 9.628418 9.768563 1.476083 2.588225 1.547125 3.969355 0.000000 7.038737 6.929932 5.070357 5.153853 5.523638 2.553233 3.926330 1.519590 5.141181 0.000000 8.058937 8.043992 4.855172 4.312116 6.465528 3.435838 4.783241 2.557128 5.916415 1.420762 0.000000 6.761814 7.226582 4.191329 4.889517 5.877371 3.356459 4.740617 2.556622 5.835336 1.420769 2.440727 0.000000 8.733662 9.221723 3.711963 2.905823 7.532979 4.651169 6.086729 3.854146 7.125858 2.461549 1.407500 2.821614 0.000000 7.548271 8.515725 2.783062 3.713052 7.033555 4.594269 6.054630 3.855477 7.059848 2.463678 2.824537 1.408278 2.453206 0.000000 8.505765 9.438201 2.406937 2.444567 7.789535 5.133819 6.636326 4.368306 7.635908 2.849337 2.448352 2.447115 1.419248 1.419253 0.000000 3.056947 1.272757 10.326979 10.976390 1.368150 4.125207 3.338689 5.352012 2.482115 6.402088 7.491271 6.602419 8.567775 7.799896 8.710691 0.000000 2.042601 2.385227 10.516028 11.420743 2.504491 5.171117 4.685389 6.348552 3.883044 7.186522 8.335311 7.108140 9.261665 8.170259 9.193006 1.530916 0.000000 9.543370 10.824069 1.406808 1.255929 9.109488 6.567683 8.086561 5.852115 9.020484 4.333275 3.791061 3.822326 2.492994 2.541278 1.484508 10.037435 10.414788 0.000000 5.687467 5.331845 7.164573 7.014263 3.495465 1.109329 2.185655 2.185209 2.833066 2.770616 3.213369 3.722269 4.356135 4.747591 5.014780 4.703759 5.736516 6.372831 0.000000 4.457223 4.459666 6.885374 7.314617 2.802210 1.108320 2.185830 2.182233 2.832199 2.785476 3.845097 3.108939 4.853237 4.292366 5.043049 3.719313 4.493083 6.417256 1.778550 0.000000 6.469348 4.233075 9.202120 9.080514 3.450112 2.180994 1.109046 2.812391 2.162437 4.216385 4.844287 5.261805 6.218742 6.552252 6.965698 4.239934 5.670536 8.418885 2.532180 3.100084 0.000000 5.438322 3.062837 8.996877 9.323809 2.760477 2.189162 1.107240 2.808883 2.170088 4.230341 5.289001 4.854100 6.583244 6.238858 6.994541 3.121851 4.420942 8.462086 3.105425 2.553762 1.777064 0.000000 6.576519 5.403456 6.872844 7.244387 4.659844 2.176898 2.795560 1.107584 4.240328 2.168273 3.403506 2.729078 4.587622 4.111174 4.876070 5.198318 6.128685 6.342148 3.090459 2.516073 3.143782 2.574252 0.000000 7.474338 6.131405 7.177813 6.966497 5.105761 2.179285 2.781341 1.107414 4.233869 2.165835 2.689027 3.429155 4.081081 4.606453 4.871089 5.937802 7.090627 6.322603 2.536909 3.089629 2.561883 3.103121 1.779924 0.000000 5.210279 2.520007 10.672603 10.789398 2.089136 3.527231 2.178341 4.749467 1.104260 6.047110 6.818333 6.784905 8.084323 8.057428 8.643260 2.595065 4.092380 10.050806 3.814879 3.849681 2.447007 2.501692 4.901602 4.861509 0.000000 4.962683 3.840628 9.595144 9.536478 2.100725 2.824872 2.192452 4.276040 1.106068 5.272129 5.814811 6.065785 6.959495 7.173086 7.573587 3.314703 4.565819 8.896004 2.618292 3.151035 2.535167 3.093652 4.791137 4.456766 1.792952 0.000000 8.510139 8.125466 5.832212 4.975572 6.571527 3.538213 4.675231 2.758749 5.795905 2.178881 1.096667 3.435379 2.170760 3.921187 3.440690 7.658036 8.654717 4.662797 3.149097 4.207601 4.497949 5.295542 3.717007 2.469301 6.609321 5.596438 0.000000 6.182065 6.618881 4.830554 5.849247 5.501447 3.399650 4.596946 2.757515 5.647453 2.178738 3.435351 1.096827 3.918425 2.170584 3.439452 6.029383 6.417342 4.708392 4.024324 2.931607 5.266362 4.493330 2.540585 3.761810 6.547473 6.051639 4.342508 0.000000 2.595017 3.229229 8.985693 9.469873 1.023280 3.219789 3.091911 4.687831 2.176333 5.410408 6.292161 5.638429 7.219719 6.656303 7.386455 2.062578 2.643981 8.621992 3.410107 2.664356 4.051442 3.466297 4.916180 5.362561 2.977298 2.398140 6.490494 5.314897 0.000000 9.619859 10.115469 4.052890 2.571116 8.358514 5.486194 6.870934 4.742463 7.861843 3.460295 2.187205 3.916500 1.095075 3.437235 2.168580 9.459737 10.194588 2.669976 5.041169 5.775104 6.890204 7.450577 5.542795 4.795576 8.800034 7.582901 2.520202 5.013284 8.030292 0.000000 7.640859 8.947903 2.415794 4.013575 7.543937 5.393925 6.812925 4.737454 7.748513 3.457846 3.918037 2.182394 3.439749 1.093572 2.173468 8.195738 8.379767 2.758376 5.624864 4.922205 7.408209 6.899283 4.830211 5.566161 8.748508 7.919770 5.014670 2.512108 7.112694 4.331356 0.000000 2.563147 2.683075 10.414096 11.490156 3.231067 5.447002 5.023497 6.415726 4.516785 7.225413 8.479133 7.001021 9.381031 8.063962 9.201178 2.164093 1.099903 10.415503 6.165938 4.714493 6.029821 4.544615 6.019530 7.211529 4.726648 5.325761 8.883758 6.181219 3.417180 10.371879 8.178741 0.000000 2.562907 2.711113 11.562814 12.444011 3.195991 6.110815 5.485481 7.345291 4.488738 8.229727 9.342670 8.194044 10.284391 9.249228 10.247341 2.163782 1.100301 11.458231 6.607954 5.499844 6.390156 5.247521 7.144495 8.027476 4.496269 5.098104 9.609399 7.516553 3.374821 11.192042 9.456622 1.801658 0.000000 10.363425 12.115490 0.994558 2.377378 10.445366 8.170330 9.691926 7.511090 10.557394 6.013685 5.685985 5.181080 4.444293 3.773363 3.257955 11.267308 11.422486 1.963444 8.055161 7.836481 10.139329 9.977287 7.853226 8.097329 11.610698 10.480786 6.606858 5.821844 9.874795 4.591238 3.380378 11.329901 12.456785 0.000000 C13H16BrNO3 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 0 298.04799999999983 AuxInfo=1/0/N:6,7,8,11,12,13,14,9,17,10,15,16,18,1,5,2,3,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,18.1/rA:34BrO1OO1NCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s10;s10;s11;s12;s13s14;s2s5;s1s16;s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s5;s13;s14;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4623860 0.1009978 0.0867639 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= 9730 NPrTT= 48927 LenC2= 8165 LenP2D= 26079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 7.98D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -797.434617445281 -796.998091569305 0.436525875977 -797.561025653181 -0.562934083877 -797.636191100145 -0.075165446964 -797.771817925075 -0.135626824930 -797.812678092591 -0.040860167515 -797.820871311600 -0.008193219009 -797.822253191223 -0.001381879624 -797.822506195464 -0.000253004241 -797.822520613838 -0.000014418373 -797.822521051776 -0.000000437939 -797.822521168122 -0.000000116346 -797.822521189814 -0.000000021691 -797.822521195230 -0.000000005416 -797.822521195769 -0.000000000539 -797.822521195867 -0.000000000098 -797.822521195857 0.000000000010 -797.822521196 17 7.850881776864e+02 -4.177746048868e+03 1.433877297087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783934. IVT= 157633 IEndB= 157633 NGot= 939524096 MDV= 679640228 LenX= 679640228 LenY= 679594418 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523539 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264636520. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 9.70D-15 1.00D-09 XBig12= 3.38D+02 8.94D+00. AX will form 104 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.70D-15 1.00D-09 XBig12= 1.22D+02 2.98D+00. 102 vectors produced by pass 2 Test12= 9.70D-15 1.00D-09 XBig12= 5.78D-01 1.16D-01. 102 vectors produced by pass 3 Test12= 9.70D-15 1.00D-09 XBig12= 4.64D-04 2.01D-03. 65 vectors produced by pass 4 Test12= 9.70D-15 1.00D-09 XBig12= 7.06D-08 3.53D-05. 7 vectors produced by pass 5 Test12= 9.70D-15 1.00D-09 XBig12= 4.77D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 9.70D-15 1.00D-09 XBig12= 1.54D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.674 35.820 188.584 32.741 -7.506 125.612 334.752 76.660 350.987 100.547 -13.134 251.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2178.800S 2018-03-17T07:04:00.000+01:00 -18.81003 -18.76437 -18.75201 -14.04468 -10.03769 -10.02259 -9.97209 -9.94840 -9.93297 -9.93200 -9.92192 -9.92159 -9.91828 -9.91801 -9.91330 -9.91060 -9.90911 -1.01455 -0.96446 -0.93351 -0.86282 -0.79719 -0.76753 -0.74426 -0.71485 -0.68976 -0.67845 -0.65518 -0.61657 -0.58185 -0.56380 -0.55688 -0.53351 -0.52588 -0.48350 -0.48018 -0.44615 -0.43831 -0.43394 -0.42358 -0.41317 -0.40415 -0.40010 -0.39931 -0.39670 -0.38646 -0.37755 -0.37119 -0.35713 -0.35043 -0.34514 -0.33648 -0.33424 -0.32571 -0.31353 -0.31053 -0.30119 -0.29840 -0.27546 -0.27091 -0.26052 -0.24096 -0.23559 -0.23419 -0.23172 -0.22235 -0.09117 -0.07375 -0.05097 -0.03940 -0.00206 0.02025 0.03239 0.03916 0.03932 0.06520 0.07597 0.08441 0.08943 0.09505 0.11175 0.12010 0.12253 0.12824 0.13755 0.13862 0.14444 0.14636 0.14887 0.15142 0.15506 0.16464 0.16849 0.17204 0.17794 0.19025 0.19605 0.20527 0.20985 0.22045 0.23054 0.23585 0.24443 0.25326 0.26253 0.26620 0.27304 0.27917 0.28050 0.28821 0.30328 0.31166 0.31572 0.31617 0.32317 0.33610 0.34323 0.35074 0.35394 0.36048 0.36446 0.37337 0.38340 0.38961 0.39423 0.40172 0.40758 0.41678 0.41982 0.42517 0.42929 0.43488 0.44858 0.45103 0.46729 0.47329 0.48004 0.48502 0.50298 0.51233 0.51867 0.53751 0.56090 0.57509 0.58438 0.59474 0.61532 0.63598 0.64401 0.64891 0.65526 0.67093 0.68410 0.69578 0.72178 0.73970 0.75452 0.78759 0.79470 0.81053 0.82339 0.83183 0.84869 0.85802 0.87373 0.89724 0.91711 0.93145 0.94203 0.95289 0.97636 0.98934 1.01882 1.02707 1.04272 1.05132 1.05994 1.06777 1.09104 1.10262 1.11188 1.13822 1.14695 1.18259 1.22879 1.23375 1.26546 1.30356 1.37242 1.41693 1.42422 1.48234 1.57693 1.66655 1.72131 6.54525 22.28941 22.36940 22.46188 22.50318 22.55699 22.56004 22.56377 22.59875 22.64337 22.66023 22.66642 22.71498 22.77161 31.45965 41.45985 41.53308 41.54340 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 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041400 -0.260853 -0.441814 -0.253775 -0.341111 -0.378547 -0.353879 -0.564231 -0.408471 0.517671 -0.409004 -0.394595 -0.353300 -0.331007 0.246715 0.288842 -0.739736 0.110735 0.208191 0.221334 0.206076 0.233182 0.215620 0.209043 0.258672 0.215780 0.238865 0.238519 0.318394 0.269597 0.273240 0.307311 0.310245 0.383688 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 Br O O O N C C C C C C C C C C C C C -0.041400 -0.260853 -0.058125 -0.253775 -0.022717 0.050979 0.085379 -0.139567 0.065981 0.517671 -0.170139 -0.156076 -0.083703 -0.057767 0.246715 0.288842 -0.122180 0.110735 0.00000 2.72593785e-01 1.48711500e-01 -1.55672887e-01 2.09673626e+02 3.58195047e+01 1.88583918e+02 3.27405188e+01 -7.50630188e+00 1.25612060e+02 -10.8050 -0.0002 0.0006 0.0007 2.1012 3.5025 10.6700 12.9974 18.8647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8866 12.4868 18.5003 34.2403 41.7793 72.1765 73.3975 102.3079 111.4856 138.7329 153.2789 184.9994 220.7214 227.1791 285.0086 317.5378 336.0539 359.1905 380.8761 405.6511 462.6100 487.4058 516.9281 565.1948 580.5146 594.4397 603.0534 621.5415 631.9934 633.5629 690.5401 709.2103 742.5124 762.2591 799.5207 815.3214 855.0668 862.1016 869.0967 871.5667 914.7116 963.0516 987.6569 996.2760 1001.4597 1020.7146 1031.6445 1062.1459 1084.7169 1101.0658 1123.3602 1139.2555 1151.0421 1153.8629 1194.0286 1217.4582 1222.2161 1232.4594 1255.9432 1258.6007 1285.5487 1297.0457 1311.0738 1321.7339 1328.4635 1348.5018 1367.9576 1387.4896 1411.9436 1413.4570 1452.7076 1462.0904 1470.7086 1486.5054 1500.7277 1506.1171 1575.4696 1605.3093 1620.2602 1642.5141 2966.9044 2979.3846 2984.6021 3005.3780 3013.1686 3038.6433 3054.9367 3068.8560 3076.5660 3125.2693 3127.9228 3151.1971 3159.9532 3175.4210 3516.4193 3532.5770 10.8587 5.4349 7.1497 5.6631 7.0453 3.3648 5.9412 2.2952 5.8608 2.5852 4.2006 4.8106 5.2020 3.9682 3.7301 6.3905 2.6917 3.6646 5.3025 2.8542 2.8074 5.6217 2.6775 3.2153 3.0786 1.4472 3.4319 4.7156 5.6868 1.1982 3.7130 3.9207 1.2273 3.9049 1.7705 4.6484 1.5985 1.3767 1.6826 1.7233 2.7359 2.2668 1.3699 1.3778 4.7062 2.9423 3.1649 1.6419 2.7273 3.6742 1.3924 1.1419 1.6932 1.3507 1.1682 2.3591 1.2860 1.3294 1.6335 1.4288 1.1251 1.2559 1.3426 2.5120 1.3799 1.4377 1.3323 5.2885 3.2223 1.0979 1.1083 1.0781 1.0971 1.1079 2.6632 1.9802 7.1441 7.8025 6.3327 8.5894 1.0592 1.0606 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