Gaussian 09 GINC-KIMIK2035 CBGUSER 000217869 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 289.6506999999998 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,9,10,8,11,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClSO1O1OONC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s8;s2s9;s1s2s8;s7;s7;s9;s10;s5s12;s6s13;s14;s15s18;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22346.inp" -scrdir="/scratch/" chk=000217869.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 000217869 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 35 32 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 11 3 4 10 11 16 32 17 33 8 12 13 9 11 10 14 15 16 20 21 17 22 23 18 24 19 25 26 27 28 29 19 30 31 1.6764 1.4412 1.4422 1.7516 1.7755 1.4312 0.9812 1.4297 0.9864 1.4237 1.4966 1.4961 1.5014 1.354 1.4149 1.3883 1.3783 1.5356 1.1203 1.1124 1.5404 1.1154 1.1133 1.4093 1.0901 1.4113 1.0926 1.1083 1.105 1.1087 1.105 1.3919 1.0916 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 3 3 3 4 4 10 16 17 8 8 12 7 7 9 8 8 10 2 2 9 1 1 2 7 7 7 16 16 20 7 7 7 17 17 22 9 9 18 10 10 19 5 5 5 12 12 26 6 6 6 13 13 28 14 14 19 15 15 18 2 2 2 2 2 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 10 11 10 11 11 32 33 12 13 13 9 11 11 10 14 14 9 15 15 2 8 8 16 20 21 20 21 21 17 22 23 22 23 23 18 24 24 19 25 25 12 26 27 26 27 27 13 28 29 28 29 29 19 30 30 18 31 31 119.3612 110.37 110.9276 110.394 109.9737 92.5783 110.0288 110.088 117.854 113.2045 112.3705 117.0188 130.7114 112.1889 112.2671 127.5553 120.1459 110.5599 128.1611 121.2627 120.09 127.4753 112.3989 111.6468 106.5805 113.3896 107.8619 111.4111 105.4853 114.9012 107.8708 108.3791 109.3965 109.5302 106.4164 118.6784 121.1445 120.171 118.6995 121.4132 119.887 110.3808 102.8807 109.3153 111.0219 113.5555 109.1432 110.9544 102.9703 109.8983 110.7974 112.5178 109.2789 120.8986 119.1279 119.9731 120.2964 119.4598 120.2423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 4 4 11 11 3 3 4 4 10 10 32 32 32 33 33 33 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 7 7 11 11 7 7 9 9 8 8 14 14 8 8 10 10 2 2 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 24 24 10 10 25 25 14 14 30 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 17 17 17 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 15 9 15 9 15 1 8 1 8 1 8 12 26 27 13 28 29 9 11 9 11 16 20 21 16 20 21 17 22 23 17 22 23 10 14 10 14 1 2 1 2 2 15 2 15 18 24 18 24 19 25 19 25 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 19 30 19 30 18 31 18 31 15 31 15 31 112.8077 -65.7188 -113.0822 68.3912 -0.653 -179.1795 69.2791 -112.739 -64.9499 113.032 -177.75 0.2319 61.9969 -179.4797 -63.592 77.6985 -163.7228 -47.3832 151.5058 -24.9292 -74.4753 109.0897 -57.553 -175.1001 69.2865 168.0678 50.5206 -65.0927 -59.5027 178.1956 63.359 77.0619 -45.2399 -160.0765 -177.8242 0.1103 -0.742 177.1925 -5.3925 176.8078 178.0373 0.2376 0.8933 179.538 -177.2132 1.4315 -179.2293 -0.1289 -1.4398 177.6606 178.0178 -1.7644 -0.3682 179.8495 -79.8965 166.679 43.2579 36.8765 -76.548 160.0309 152.1962 38.7717 -84.6494 -69.904 176.3589 53.6896 51.5709 -62.1662 175.1645 167.8537 54.1166 -68.5528 0.4426 -179.7946 -178.6668 1.0959 -0.6404 179.7998 179.1453 -0.4145 0.6087 -179.835 -179.1521 0.4043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 10179 LenP2D= 32207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.99D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00286 0.00401 0.00453 0.00901 0.01067 0.01177 0.01277 0.01350 0.01650 0.01695 0.01816 0.01899 0.02025 0.02049 0.02080 0.02101 0.02167 0.02205 0.02764 0.04233 0.04489 0.04775 0.05319 0.05419 0.05477 0.05905 0.06005 0.09014 0.09315 0.09637 0.09886 0.10820 0.11529 0.12227 0.12438 0.12713 0.13074 0.13698 0.14001 0.15862 0.15981 0.15997 0.16010 0.16087 0.16985 0.20256 0.21554 0.22009 0.22099 0.22554 0.22715 0.23147 0.24011 0.24188 0.24557 0.24809 0.25053 0.28224 0.28274 0.29254 0.29601 0.31512 0.31853 0.32165 0.32338 0.32612 0.32623 0.32805 0.32857 0.32952 0.33156 0.33377 0.34519 0.34627 0.34786 0.34896 0.35352 0.36853 0.39278 0.40761 0.41400 0.42851 0.43577 0.44973 0.46016 0.46755 0.48499 0.50104 0.51193 0.55825 0.62232 0.99718 RFO step: Lambda=-1.29527780D-07. 1 2 3 0.00187426 0.00000237 0.00000000 0.00000152 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.35672 3.08049 3.07949 3.58137 3.64736 2.76895 1.87553 2.77435 1.87024 2.67052 2.82098 2.81625 2.83394 2.59324 2.66805 2.67293 2.63474 2.91013 2.08362 2.09427 2.92057 2.08704 2.09198 2.67325 2.06912 2.68211 2.06755 2.08331 2.09865 2.08713 2.09699 2.67356 2.06890 2.06813 2.07363 1.92410 1.98231 1.97345 1.90137 1.53851 1.87168 1.91251 2.09923 2.04158 2.05825 2.09225 2.21789 1.97228 2.02916 2.20443 2.04775 1.92182 2.18018 2.17731 2.04583 2.27031 1.96231 1.93068 1.85683 1.98299 1.90639 1.90799 1.87642 1.99110 1.88347 1.91190 1.90752 1.88169 1.88573 2.08775 2.09710 2.09822 2.04251 2.12292 2.11774 1.94831 1.84199 1.93793 1.90968 1.93217 1.89064 1.96470 1.83829 1.94566 1.89562 1.92396 1.89175 2.11471 2.08214 2.08626 2.09564 2.09013 2.09730 1.97210 -1.07866 -1.94314 1.28928 -0.02625 -3.07701 1.30128 -1.93413 -1.05290 1.99487 -3.03895 0.00882 0.94653 3.01962 -1.21863 1.50889 -2.71165 -0.66360 2.38181 -0.71458 -1.19756 1.98923 -1.14653 3.06812 1.00702 2.43691 0.36838 -1.69273 -1.29045 2.86944 0.82043 1.42390 -0.69939 -2.74840 -3.13551 -0.06137 -0.03309 3.04104 -0.14140 3.10930 3.04277 0.01028 0.03875 3.08970 -3.04165 0.00930 -3.10456 0.02048 -0.03107 3.09398 3.05999 -0.07540 0.02224 -3.11315 -1.07121 -3.10354 1.09720 0.96693 -1.06540 3.13533 3.01569 0.98336 -1.09910 -1.12890 3.12567 1.05547 0.98106 -1.04755 -3.11775 3.02669 0.99808 -1.07212 0.02162 -3.13295 -3.10341 0.02520 -0.03189 3.12610 3.10352 -0.02168 0.01100 3.13612 -3.11758 0.00755 0.00005 -0.00002 -0.00003 0.00006 0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00005 0.00002 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00008 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00006 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00004 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 -0.00003 -0.00007 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00001 -0.00005 -0.00004 0.00000 -0.00005 0.00002 0.00007 0.00001 -0.00024 -0.00020 -0.00020 -0.00019 -0.00014 -0.00014 -0.00023 -0.00019 -0.00018 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00025 -0.00004 -0.00006 0.00020 0.00002 0.00018 -0.00003 -0.00006 -0.00002 0.00017 0.00010 0.00001 0.00000 -0.00010 -0.00002 -0.00003 -0.00004 -0.00001 -0.00014 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00007 -0.00015 -0.00009 0.00016 -0.00002 -0.00028 -0.00004 -0.00027 -0.00015 0.00013 -0.00017 0.00016 0.00000 0.00006 -0.00007 0.00002 -0.00008 0.00007 0.00004 0.00005 -0.00004 0.00003 -0.00027 0.00008 -0.00006 0.00002 0.00023 0.00001 -0.00002 0.00003 -0.00014 0.00024 0.00001 -0.00013 -0.00004 -0.00005 0.00010 -0.00006 0.00003 0.00002 -0.00011 -0.00008 0.00001 0.00010 0.00005 0.00004 -0.00027 0.00017 0.00007 -0.00020 0.00022 0.00000 0.00001 0.00000 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-0.00004 0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00005 -0.00012 -0.00007 0.00018 -0.00003 -0.00030 0.00005 -0.00029 -0.00017 0.00004 -0.00014 0.00014 0.00000 0.00003 -0.00003 0.00001 -0.00006 0.00005 0.00003 0.00003 -0.00005 0.00006 -0.00026 0.00009 -0.00011 -0.00001 0.00022 0.00008 0.00010 0.00007 -0.00019 0.00016 -0.00004 -0.00011 -0.00003 -0.00003 0.00006 -0.00004 0.00002 0.00003 -0.00015 -0.00009 -0.00002 0.00009 0.00013 0.00005 -0.00020 0.00012 0.00006 -0.00023 0.00024 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00033 -0.00063 -0.00037 -0.00068 -0.00020 -0.00051 -0.00009 0.00023 -0.00012 0.00020 -0.00006 0.00026 -0.00040 -0.00043 -0.00044 0.00188 0.00157 0.00167 0.00015 0.00037 -0.00088 -0.00066 -0.00302 -0.00292 -0.00302 -0.00193 -0.00183 -0.00193 -0.00040 -0.00071 -0.00052 -0.00148 -0.00180 -0.00160 0.00027 0.00057 0.00008 0.00037 -0.00008 -0.00046 0.00014 -0.00024 0.00012 0.00043 -0.00014 0.00016 -0.00042 -0.00032 -0.00012 -0.00002 0.00023 0.00031 -0.00011 -0.00003 0.00012 0.00027 0.00008 0.00007 0.00022 0.00003 0.00029 0.00044 0.00024 -0.00230 -0.00219 -0.00219 -0.00204 -0.00193 -0.00193 -0.00210 -0.00199 -0.00199 0.00005 0.00009 -0.00005 -0.00001 0.00003 0.00006 -0.00006 -0.00003 0.00000 -0.00003 -0.00004 -0.00007 3.35703 3.08043 3.07942 3.58154 3.64731 2.76914 1.87552 2.77432 1.87020 2.67069 2.82108 2.81628 2.83395 2.59313 2.66803 2.67289 2.63470 2.91012 2.08350 2.09422 2.92051 2.08705 2.09199 2.67326 2.06911 2.68214 2.06754 2.08333 2.09860 2.08714 2.09695 2.67353 2.06890 2.06813 2.07361 1.92416 1.98220 1.97338 1.90155 1.53849 1.87139 1.91256 2.09894 2.04141 2.05829 2.09211 2.21802 1.97228 2.02919 2.20440 2.04776 1.92176 2.18023 2.17735 2.04586 2.27026 1.96236 1.93042 1.85692 1.98288 1.90638 1.90821 1.87650 1.99120 1.88353 1.91171 1.90768 1.88165 1.88562 2.08771 2.09707 2.09828 2.04246 2.12294 2.11776 1.94816 1.84190 1.93790 1.90977 1.93229 1.89069 1.96450 1.83840 1.94572 1.89539 1.92420 1.89175 2.11473 2.08214 2.08625 2.09566 2.09013 2.09728 1.97177 -1.07930 -1.94352 1.28860 -0.02645 -3.07752 1.30119 -1.93391 -1.05302 1.99507 -3.03902 0.00907 0.94613 3.01919 -1.21907 1.51077 -2.71008 -0.66193 2.38195 -0.71421 -1.19844 1.98858 -1.14955 3.06520 1.00400 2.43498 0.36655 -1.69465 -1.29084 2.86873 0.81991 1.42242 -0.70119 -2.75001 -3.13524 -0.06081 -0.03301 3.04142 -0.14148 3.10884 3.04291 0.01004 0.03888 3.09013 -3.04180 0.00946 -3.10498 0.02016 -0.03119 3.09396 3.06022 -0.07508 0.02213 -3.11317 -1.07109 -3.10327 1.09727 0.96700 -1.06517 3.13536 3.01598 0.98380 -1.09885 -1.13121 3.12348 1.05328 0.97902 -1.04947 -3.11967 3.02459 0.99609 -1.07411 0.02167 -3.13286 -3.10346 0.02519 -0.03186 3.12616 3.10346 -0.02170 0.01100 3.13609 -3.11762 0.00748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.008958 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.704280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 11 3 4 10 11 16 32 17 33 8 12 13 9 11 10 14 15 16 20 21 17 22 23 18 24 19 25 26 27 28 29 19 30 31 1.7763 1.6301 1.6296 1.8952 1.9301 1.4653 0.9925 1.4681 0.9897 1.4132 1.4928 1.4903 1.4997 1.3723 1.4119 1.4145 1.3942 1.54 1.1026 1.1082 1.5455 1.1044 1.107 1.4146 1.0949 1.4193 1.0941 1.1024 1.1106 1.1045 1.1097 1.4148 1.0948 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 3 3 3 4 4 10 16 17 8 8 12 7 7 9 8 8 10 2 2 9 1 1 2 7 7 7 16 16 20 7 7 7 17 17 22 9 9 18 10 10 19 5 5 5 12 12 26 6 6 6 13 13 28 14 14 19 15 15 18 2 2 2 2 2 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 10 11 10 11 11 32 33 12 13 13 9 11 11 10 14 14 9 15 15 2 8 8 16 20 21 20 21 21 17 22 23 22 23 23 18 24 24 19 25 25 12 26 27 26 27 27 13 28 29 28 29 29 19 30 30 18 31 31 118.8104 110.2431 113.5782 113.0704 108.9405 88.1503 107.2396 109.5789 120.2768 116.9742 117.9292 119.877 127.0756 113.0033 116.2624 126.3044 117.3272 110.1123 124.9152 124.7509 117.2175 130.0794 112.4318 110.6197 106.3887 113.6169 109.2283 109.32 107.5112 114.0816 107.9146 109.5437 109.2929 107.8128 108.0444 119.6191 120.1549 120.2192 117.0271 121.6344 121.3375 111.63 105.5382 111.0349 109.4167 110.7049 108.3256 112.5688 105.326 111.4782 108.611 110.2348 108.3891 121.1641 119.298 119.5338 120.0714 119.7555 120.1664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 4 4 11 11 3 3 4 4 10 10 32 32 32 33 33 33 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 7 7 11 11 7 7 9 9 8 8 14 14 8 8 10 10 2 2 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 24 24 10 10 25 25 14 14 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 17 17 17 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 15 9 15 9 15 1 8 1 8 1 8 12 26 27 13 28 29 9 11 9 11 16 20 21 16 20 21 17 22 23 17 22 23 10 14 10 14 1 2 1 2 2 15 2 15 18 24 18 24 19 25 19 25 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 19 30 19 30 18 31 18 31 15 31 15 112.9933 -61.8028 -111.3338 73.8701 -1.5038 -176.2999 74.5579 -110.8177 -60.3266 114.2977 -174.1192 0.5051 54.2322 173.0115 -69.8226 86.4531 -155.3661 -38.0213 136.4675 -40.9426 -68.6151 113.9747 -65.6913 175.7905 57.6979 139.6248 21.1066 -96.986 -73.9371 164.407 47.0074 81.5837 -40.0722 -157.4719 -179.6513 -3.5164 -1.8959 174.239 -8.1014 178.1495 174.3381 0.5891 2.2205 177.027 -174.2739 0.5326 -177.8784 1.1734 -1.78 177.2718 175.3243 -4.3201 1.2742 -178.3702 -61.3755 -177.8195 62.8647 55.4012 -61.0428 179.6414 172.7862 56.3422 -62.9735 -64.6814 179.088 60.4742 56.2107 -60.02 -178.6338 173.4164 57.1857 -61.4281 1.239 -179.505 -177.8122 1.4438 -1.827 179.1125 177.8185 -1.242 0.6301 179.6867 -178.6242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6506999999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,9,10,8,11,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClSO1O1OONC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s8;s2s9;s1s2s8;s7;s7;s9;s10;s5s12;s6s13;s14;s15s18;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991218 0.000000 3.512276 1.441214 0.000000 3.455427 1.442236 2.489066 0.000000 4.710648 5.724280 5.802606 6.966666 0.000000 3.750087 5.565191 6.653980 5.709788 5.476014 0.000000 3.314059 4.019140 4.857927 4.875896 3.125388 3.093563 0.000000 2.721368 2.611076 3.543547 3.533168 3.824715 3.725231 1.423727 0.000000 4.006140 2.609696 3.539940 3.543280 4.615728 4.909132 2.494647 1.501383 0.000000 4.183290 1.751563 2.627252 2.628426 5.598580 5.812386 3.721236 2.421966 1.414880 0.000000 1.676444 1.775481 2.656579 2.642304 4.415847 4.020127 2.524874 1.353991 2.371267 2.549529 0.000000 3.118147 4.769033 5.359277 5.654180 2.436635 3.060834 1.496590 2.501565 3.810348 4.876415 3.062327 0.000000 4.196679 4.874086 5.959090 5.409255 4.348966 2.447885 1.496073 2.437977 3.155881 4.411683 3.500856 2.486427 0.000000 5.277498 3.937193 4.763565 4.796998 4.894363 5.525473 2.999048 2.592757 1.388279 2.429425 3.703089 4.401709 3.331575 0.000000 5.529349 2.819751 3.381673 3.401268 6.641255 7.042372 4.915832 3.725240 2.434271 1.378299 3.919583 6.148257 5.473730 2.827608 0.000000 3.327701 4.794305 4.961287 5.921304 1.431196 4.508052 2.508665 3.022774 4.161370 5.022687 3.312499 1.535609 3.839922 4.808582 6.239428 0.000000 3.940284 4.932664 6.167035 5.076043 5.484189 1.429745 2.559615 3.021441 3.883381 4.833967 3.604738 3.220046 1.540371 4.359916 5.943883 4.657750 0.000000 6.409624 4.512151 5.215156 5.257622 6.070813 6.822217 4.403598 3.842825 2.406520 2.775361 4.757648 5.793231 4.655711 1.409317 2.431250 6.081810 5.575280 0.000000 6.518174 4.084767 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3.453740 4.244811 4.861080 3.209822 2.228643 0.000000 6.199404 3.116968 3.465596 3.642525 7.138863 8.220299 5.933709 4.647986 3.473132 2.177416 4.630024 7.045331 6.559690 3.951804 1.094098 7.013186 7.152872 3.454579 2.196980 7.938568 7.359525 7.481849 6.012821 5.045835 0.000000 4.543892 6.013321 6.139431 7.317771 2.056168 5.181695 3.442656 4.120844 5.126499 6.081347 4.469622 2.171560 4.607593 5.546774 7.215039 1.102441 5.498658 6.772498 7.519712 2.503561 2.477211 4.488575 5.382174 5.174670 8.012353 0.000000 3.664888 4.370798 4.428370 5.803600 2.132721 5.250101 2.783999 2.858547 3.680451 4.433561 3.107314 2.194124 4.234076 4.307288 5.539649 1.110556 5.190801 5.441828 5.978585 3.097819 2.544058 4.507908 4.777037 4.252639 6.274915 1.794047 0.000000 5.190781 6.248549 7.699234 6.356596 6.033369 2.057273 3.474925 4.153327 4.840877 5.873089 4.851439 4.283224 2.167465 5.065523 6.908137 5.713984 1.104460 6.204209 7.032209 4.067196 4.496264 2.492458 2.452191 4.677076 7.783427 6.407245 6.190031 0.000000 3.663571 4.603977 6.087876 4.613828 5.762651 2.140042 2.824426 2.954183 3.777488 4.559711 3.307084 3.786662 2.192323 4.459055 5.715369 5.157905 1.109678 5.613581 6.155860 4.042047 3.774808 3.099039 2.507756 4.428498 6.474609 5.936076 5.333121 1.795687 0.000000 7.555058 5.736747 6.464984 6.651468 5.563101 7.640814 5.130016 4.763815 3.433810 3.856927 5.826613 6.332886 5.198295 2.171531 3.443990 6.277387 6.386639 1.094817 2.174235 6.728340 7.199161 5.606453 4.316386 2.501592 4.357960 7.321386 6.145592 6.661821 6.328308 0.000000 7.765959 5.100309 5.582998 5.788575 7.084455 8.831707 6.339178 5.433014 3.940370 3.397699 6.009705 7.569951 6.666860 3.453100 2.180366 7.459415 7.574461 2.180710 1.094410 8.237121 8.202313 7.364276 5.846647 4.352894 2.531614 8.514640 6.972428 7.980837 7.159702 2.504436 0.000000 5.287375 5.427402 5.877473 6.793342 0.992488 5.302031 2.532862 3.154630 3.394237 4.595684 4.231267 2.603215 3.409552 3.151704 5.436134 1.998505 4.853808 4.258960 5.284880 2.889791 3.640300 3.334248 3.630794 2.571328 6.419433 2.871801 2.439715 5.557843 5.281373 4.601720 6.206331 0.000000 3.094711 5.465634 6.596782 5.719764 5.393177 0.989687 3.015703 3.633839 4.990029 5.870036 3.687725 2.951221 2.909922 5.776642 7.206941 4.438015 2.026985 7.124115 7.748917 3.019324 2.440306 3.307632 3.863043 5.552645 7.955035 4.831366 4.808860 2.860941 2.299018 7.841835 8.823460 5.310674 0.000000 0.3681967 0.2685441 0.2142993 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 10079 LenP2D= 31784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1677.29556031510 -1676.37985903441 0.915701280695 -1677.63513488026 -1.255275845849 -1677.83107436746 -0.195939487203 -1677.90244074362 -0.071366376160 -1677.92512451450 -0.022683770879 -1677.92832422466 -0.003199710161 -1677.92876046084 -0.000436236181 -1677.92886204293 -0.000101582089 -1677.92887211514 -0.000010072209 -1677.92887839629 -0.000006281147 -1677.92873462290 0.000143773390 -1677.92873489011 -0.000000267215 -1677.92873496364 -0.000000073532 -1677.92873529538 -0.000000331735 -1677.92873532197 -0.000000026592 -1677.92873532369 -0.000000001723 -1677.92873532392 -0.000000000227 -1677.92873532391 0.000000000012 -1677.92873532395 -0.000000000043 -1677.92873532 20 1.673905429551e+03 -7.689291652770e+03 2.469081317966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.29092013e-02 -1.98267483e+00 1.47197973e+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 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034951742 0.042137712 -0.021053573 0.055062798 -0.103309128 0.042494608 -0.073313175 0.010713749 -0.188264860 -0.023848815 0.160412210 0.117787281 0.001962636 -0.023583789 -0.009925939 0.023876690 0.012686116 -0.008628921 0.007721940 0.014872830 -0.002629386 -0.002225421 -0.028900861 0.010802103 0.009120023 0.018019937 -0.008060356 -0.000064847 -0.048946421 0.025590832 0.015778959 -0.038555429 0.013812959 0.009292944 -0.001371786 -0.002243790 -0.006751269 -0.016356673 0.012629921 0.000427626 -0.010781961 0.004306243 -0.016378605 0.006216449 -0.001252507 0.007254570 0.007276418 -0.003353801 -0.003793737 -0.005942104 0.009323674 0.007072951 -0.012016082 0.004171110 -0.011864746 0.004434334 0.000109010 -0.007268912 0.005574773 -0.002634806 -0.002878555 -0.004460585 -0.004433995 -0.004436342 0.005254260 -0.000886016 0.002797753 0.003710370 -0.000533092 0.002076022 -0.001148936 -0.000991440 -0.001475958 0.001285499 -0.000767547 -0.002775673 0.004402646 0.005528361 0.000441732 0.006157601 0.001317213 -0.007144686 -0.003645472 -0.001671269 -0.006425909 -0.002323935 0.002597491 -0.000701909 -0.001987787 0.001022450 -0.002677862 -0.000692691 0.000732793 -0.005392785 -0.003350282 0.004698966 0.001580818 0.004219015 0.000406284 0.188264860 0.033391881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1678.02199649904 -1678.02201342079 -0.000016921745 -1678.02201017595 0.000003244837 -1678.02201381741 -0.000003641461 -1678.02201399337 -0.000000175954 -1678.02201401768 -0.000000024315 -1678.02201403535 -0.000000017668 -1678.02201403594 -0.000000000593 -1678.02201403601 -0.000000000070 -1678.02201403598 0.000000000028 -1678.02201403599 -0.000000000010 -1678.02201404 11 1.671856363366e+03 -7.557208071863e+03 2.404721896446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -100.760460 -88.306834 -18.777059 -18.773742 -18.773574 -18.766368 -14.057344 -10.006552 -10.005796 -9.976761 -9.974851 -9.965879 -9.961520 -9.958384 -9.956556 -9.955423 -9.953768 -9.951947 -9.951622 -9.238868 -7.898671 -7.064958 -7.050565 -7.050505 -5.918111 -5.917207 -5.915616 -0.979253 -0.945603 -0.936717 -0.900964 -0.883247 -0.842555 -0.833669 -0.774201 -0.735020 -0.718986 -0.702031 -0.683629 -0.652956 -0.598712 -0.593484 -0.588105 -0.573919 -0.538518 -0.498502 -0.483287 -0.481488 -0.473723 -0.467886 -0.453310 -0.445912 -0.442828 -0.429289 -0.428191 -0.419403 -0.411646 -0.402993 -0.391972 -0.381462 -0.371756 -0.370060 -0.365826 -0.359609 -0.352759 -0.351441 -0.323765 -0.307833 -0.294434 -0.287397 -0.281306 -0.261941 -0.255581 -0.251761 -0.246487 -0.240125 -0.239875 -0.231239 -0.208727 -0.122779 -0.093933 -0.088745 -0.059835 -0.050317 -0.041915 0.006491 0.013980 0.026717 0.034727 0.061674 0.069118 0.073317 0.083568 0.086486 0.096676 0.100898 0.102686 0.110717 0.112685 0.121491 0.130644 0.146426 0.152147 0.155529 0.157780 0.171057 0.176095 0.182817 0.189306 0.191770 0.214986 0.225588 0.234001 0.239358 0.242987 0.245495 0.258928 0.272804 0.277171 0.283784 0.299286 0.303198 0.308630 0.317845 0.322932 0.327360 0.331510 0.337303 0.346716 0.352987 0.356567 0.364206 0.371261 0.384230 0.390127 0.395518 0.403775 0.411276 0.418815 0.433930 0.441450 0.452017 0.463815 0.487480 0.498204 0.510953 0.519042 0.526392 0.551788 0.556148 0.577445 0.584510 0.605088 0.620956 0.628857 0.633082 0.644446 0.647836 0.655094 0.668079 0.694140 0.699524 0.715865 0.720024 0.727397 0.737395 0.750017 0.766276 0.788564 0.816866 0.841267 0.848738 0.856115 0.870110 0.881192 0.902488 0.917333 0.924388 0.939099 0.948384 0.949145 0.974983 0.979784 0.985324 1.034348 1.038214 1.051534 1.064741 1.089404 1.094187 1.109292 1.115294 1.129286 1.144635 1.173074 1.194286 1.214365 1.236731 1.281280 1.297100 1.322605 1.356911 1.429266 1.472055 1.510018 1.642685 1.651473 5.060455 5.086009 5.137327 5.846162 5.859319 5.901054 7.465225 8.836955 22.247834 22.446349 22.475356 22.489568 22.532906 22.548749 22.585149 22.609896 22.619916 22.650208 22.690533 22.753466 31.541253 41.393725 41.419077 41.457031 41.478953 191.729643 217.745103 137.016883 121.097931 29.119046 29.119348 29.119381 29.118905 22.047749 15.953003 15.955928 15.950617 15.952846 15.959597 15.957577 15.954700 15.959272 15.954307 15.957712 15.955787 15.955891 21.399030 18.406428 20.479438 20.498377 20.498970 17.469764 17.472896 17.476699 2.572987 2.486165 2.481518 1.926745 2.867119 2.175275 2.091667 1.834822 1.738025 1.570739 1.777062 2.009357 2.038396 1.573435 1.627738 1.752005 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97530 1.00891 1.10200 0.91923 1.79274 1.79258 1.80140 0.22778 0.22761 0.22738 0.79867 0.79922 0.90638 0.74563 0.72906 0.92078 0.74103 1.22737 0.97820 1.00464 1.11688 0.67900 1.79719 1.79713 1.79702 0.20991 0.20881 0.20802 0.69402 0.70493 0.71119 0.53705 0.42431 0.32580 1.13291 0.85888 0.98254 1.01952 1.15052 1.23594 0.85980 0.46827 0.49581 0.30528 1.13291 0.85888 0.98226 1.02026 1.21249 0.98207 1.05253 0.49980 0.36247 0.40844 1.13237 0.85947 0.94872 0.90587 1.23296 1.03167 1.16762 0.43796 0.33501 0.38067 1.13236 0.85950 0.94695 0.90648 1.08987 1.19957 1.14606 0.39318 0.40875 0.35489 1.15918 0.83106 0.80629 0.77984 0.95590 1.17034 0.93725 0.09575 0.37893 0.12117 1.17434 0.81397 0.75838 0.25520 0.86314 0.88512 0.83031 -0.15517 -0.22381 0.13802 1.17434 0.81378 0.75480 0.44637 0.89473 0.90900 0.80622 -0.17556 -0.19286 0.18498 1.17439 0.81365 0.74009 0.67849 0.95073 0.80233 0.83052 -0.01609 0.00970 0.20634 1.17446 0.81375 0.71102 0.99832 0.75310 0.85388 0.91769 0.12194 0.04210 0.25130 1.17434 0.81418 0.73613 0.62567 0.85007 0.95269 0.82816 0.12640 0.21524 0.07728 1.17436 0.81413 0.73554 0.63647 0.93735 0.91026 0.77887 0.18833 0.13982 0.08523 1.17437 0.81400 0.75324 0.55198 0.94168 0.89716 0.77827 0.11707 0.08779 0.22688 1.17438 0.81406 0.75645 0.55478 0.93882 0.90801 0.76822 0.10007 0.06110 0.18124 1.17441 0.81421 0.74345 0.61012 0.95219 0.72417 0.90907 0.22171 0.05414 0.11983 1.17443 0.81424 0.74520 0.60151 0.79492 0.89068 0.89587 0.10005 0.14079 0.16317 1.17442 0.81411 0.75727 0.53868 0.90874 0.92861 0.76431 -0.03300 0.16238 0.22539 1.17443 0.81415 0.75857 0.53787 0.94314 0.88662 0.76806 0.11321 0.01384 0.21303 0.51131 0.23409 0.51165 0.28447 0.51230 0.24456 0.51343 0.25898 0.51365 0.23408 0.50898 0.21524 0.51459 0.25469 0.51331 0.27452 0.51412 0.25627 0.51290 0.27550 0.51390 0.24447 0.51289 0.23732 0.48754 0.17115 0.48754 0.16336 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 Cl S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.057487 0.837531 -0.509455 -0.512093 -0.432313 -0.437593 -0.235710 0.660514 0.384216 -0.190154 -0.637563 -0.400164 -0.400348 -0.342445 -0.257129 -0.323297 -0.320845 -0.240912 -0.222908 0.254603 0.203877 0.243139 0.227593 0.252266 0.275777 0.230718 0.212164 0.229614 0.211610 0.241628 0.249785 0.341311 0.349095 0.00000 1.51357951e-01 -1.94743930e+00 1.40821434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3847 -4.9499 3.5793 6.1205 -126.5653 -140.6778 -135.2589 19.2799 -10.4409 -9.8038 7.6020 -6.5105 -1.0915 19.2799 -10.4409 -9.8038 -98.4543 -116.9461 87.3723 12.4444 -59.8735 16.0164 20.4925 -26.2038 58.9496 -23.8587 -3668.9797 -2461.8395 -1357.4516 134.0082 -217.0186 284.6332 12.3849 7.3504 129.1670 -1042.6232 -913.3951 -702.8375 -24.1263 17.5887 66.7644 0 -1678.022014 2.752E-9 3.144E-5 5.6519251,-4.8403906,-0.8115345,14.3341042,-7.7625204,-7.2889058 C01[X(C12H14Cl1N1O4S1)] 0.151358 -1.9474393 1.4082143 @ 0.000048463 0.000013714 -0.000027885 -0.000014496 0.000088817 -0.000013964 0.000029767 -0.000006889 0.000005575 -0.000003422 -0.000027317 -0.000019364 -0.000004419 -0.000087759 0.000012572 -0.000006353 -0.000060812 -0.000042070 0.000035547 -0.000088911 0.000033811 -0.000007159 0.000122353 -0.000034000 -0.000016966 0.000008352 -0.000018285 -0.000039192 -0.000069726 0.000025651 -0.000022065 -0.000081955 0.000023492 0.000055902 0.000002024 -0.000028488 0.000044688 -0.000008591 0.000023057 0.000005455 -0.000015304 0.000005169 0.000004733 0.000039436 0.000005976 -0.000051672 0.000051025 0.000010280 -0.000005477 0.000087324 0.000007783 -0.000014062 0.000017408 0.000005842 0.000011045 -0.000011858 0.000011530 -0.000024917 0.000036196 -0.000008308 -0.000003152 -0.000004955 0.000013082 -0.000026110 -0.000016390 -0.000006020 0.000004335 -0.000010351 -0.000003048 0.000008683 0.000009410 0.000001294 -0.000001354 0.000003427 -0.000000178 -0.000003558 -0.000022963 -0.000004877 0.000005998 -0.000003371 0.000004817 -0.000023383 -0.000000251 0.000004302 0.000013692 -0.000007038 -0.000008206 -0.000004814 0.000004182 0.000008972 -0.000001979 0.000007168 0.000006437 0.000012246 0.000020654 -0.000009527 -0.000006006 0.000012951 0.000014578 289.6506999999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,9,10,8,11,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClSO1O1OONC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s8;s2s9;s1s2s8;s7;s7;s9;s10;s5s12;s6s13;s14;s15s18;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000217869 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6506999999998 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,9,10,8,11,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClSO1O1OONC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s8;s2s9;s1s2s8;s7;s7;s9;s10;s5s12;s6s13;s14;s15s18;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6316.inp" -scrdir="/scratch/" chk=000217869-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 000217869 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 35 32 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000061 0.138448 0.029776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.241923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.6078313620 234 536 234 79 79 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 33 33 33 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 0 289.6506999999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,9,10,8,11,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClSO1O1OONC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s8;s2s9;s1s2s8;s7;s7;s9;s10;s5s12;s6s13;s14;s15s18;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164908 0.000000 3.872170 1.630124 0.000000 3.628061 1.629597 2.805930 0.000000 5.339501 5.877319 6.169167 7.278144 0.000000 3.965133 6.000719 7.228704 6.249853 5.464964 0.000000 3.380395 4.152223 5.148350 5.109103 2.962118 3.081204 0.000000 2.859592 2.762208 3.851499 3.806594 3.680287 3.909678 1.413177 0.000000 4.136326 2.724930 3.788430 3.816747 4.169060 5.119959 2.521398 1.499659 0.000000 4.384691 1.895177 2.896009 2.944099 5.300056 6.129275 3.769221 2.473077 1.411870 0.000000 1.776299 1.930098 2.983225 2.902188 4.560398 4.254859 2.493689 1.372282 2.395948 2.660984 0.000000 3.359188 4.936729 5.623195 5.981356 2.486372 3.199523 1.492796 2.520460 3.777340 4.904979 3.112410 0.000000 4.328413 5.080369 6.315488 5.720973 3.946687 2.507107 1.490295 2.475603 3.199916 4.483222 3.556721 2.556058 0.000000 5.425727 4.068904 4.992098 5.101888 4.100323 5.694273 3.043146 2.600282 1.414453 2.414044 3.743853 4.313606 3.360602 0.000000 5.740528 2.925810 3.550115 3.701780 6.209318 7.399073 4.997156 3.799470 2.486244 1.394244 4.043744 6.169159 5.579047 2.858117 0.000000 4.067492 5.154433 5.428433 6.485696 1.465264 4.738503 2.493817 3.109340 4.039891 5.047472 3.636254 1.539975 3.764679 4.452418 6.174385 0.000000 4.124664 5.345171 6.730866 5.579318 5.276706 1.468123 2.547384 3.197164 4.101567 5.133197 3.819140 3.337470 1.545498 4.547607 6.291350 4.789881 0.000000 6.579898 4.643752 5.413552 5.577517 5.207614 7.028557 4.453917 3.866843 2.445335 2.762131 4.825908 5.701978 4.690406 1.414622 2.455286 5.694805 5.798251 0.000000 6.720061 4.205826 4.828474 5.007996 6.162973 7.780346 5.262318 4.338963 2.846015 2.399335 4.953726 6.499856 5.645464 2.464586 1.419312 6.450448 6.559905 1.414787 0.000000 4.258999 5.957711 6.712883 6.921038 2.701486 2.995846 2.091172 3.393459 4.546371 5.787708 4.115929 1.102605 2.552162 4.844627 7.005254 2.169256 3.310866 6.235677 7.187544 0.000000 2.622537 4.863465 5.510216 5.757207 3.429587 2.995631 2.186823 2.866127 4.305894 5.239664 2.970824 1.108242 3.167372 5.093364 6.586496 2.174628 3.476450 6.470622 7.115138 1.783057 0.000000 5.107281 6.076579 7.208353 6.799684 3.752892 2.733601 2.110277 3.368383 4.061906 5.419235 4.476746 2.668244 1.104414 3.972797 6.460778 3.792609 2.176277 5.271361 6.379071 2.214809 3.414611 0.000000 4.964875 5.051112 6.359279 5.643119 4.374973 3.431957 2.133141 2.672221 2.844023 4.099866 3.872835 3.452905 1.107028 2.695669 4.999791 4.433339 2.158897 3.880328 4.885323 3.532824 4.135995 1.789600 0.000000 5.703740 4.898706 5.822615 5.937266 3.554895 5.336589 2.762406 2.864463 2.180717 3.415816 4.185570 3.935843 2.860283 1.094931 3.952446 4.125338 4.247614 2.181559 3.453740 4.244810 4.861080 3.209822 2.228644 0.000000 6.199404 3.116969 3.465597 3.642524 7.138864 8.220299 5.933710 4.647987 3.473131 2.177417 4.630024 7.045332 6.559690 3.951804 1.094098 7.013185 7.152871 3.454579 2.196980 7.938567 7.359525 7.481850 6.012821 5.045835 0.000000 4.543892 6.013320 6.139430 7.317770 2.056167 5.181694 3.442656 4.120843 5.126499 6.081346 4.469622 2.171560 4.607593 5.546774 7.215039 1.102441 5.498658 6.772497 7.519712 2.503561 2.477210 4.488574 5.382173 5.174669 8.012353 0.000000 3.664888 4.370797 4.428369 5.803600 2.132722 5.250101 2.783999 2.858547 3.680451 4.433561 3.107315 2.194125 4.234076 4.307288 5.539649 1.110556 5.190802 5.441828 5.978585 3.097820 2.544058 4.507908 4.777037 4.252640 6.274915 1.794047 0.000000 5.190780 6.248548 7.699233 6.356596 6.033369 2.057273 3.474924 4.153327 4.840877 5.873088 4.851439 4.283224 2.167466 5.065522 6.908137 5.713984 1.104460 6.204208 7.032209 4.067196 4.496264 2.492458 2.452191 4.677076 7.783427 6.407245 6.190031 0.000000 3.663571 4.603977 6.087875 4.613828 5.762651 2.140042 2.824426 2.954183 3.777488 4.559711 3.307084 3.786661 2.192324 4.459054 5.715370 5.157904 1.109678 5.613582 6.155861 4.042046 3.774808 3.099039 2.507755 4.428499 6.474609 5.936076 5.333121 1.795686 0.000000 7.555058 5.736747 6.464984 6.651468 5.563101 7.640814 5.130016 4.763815 3.433811 3.856927 5.826613 6.332887 5.198294 2.171532 3.443990 6.277387 6.386639 1.094817 2.174235 6.728340 7.199162 5.606454 4.316386 2.501592 4.357959 7.321385 6.145593 6.661821 6.328308 0.000000 7.765959 5.100309 5.582998 5.788575 7.084454 8.831707 6.339178 5.433015 3.940370 3.397699 6.009705 7.569951 6.666860 3.453101 2.180365 7.459414 7.574460 2.180710 1.094410 8.237121 8.202314 7.364276 5.846647 4.352895 2.531613 8.514639 6.972428 7.980837 7.159702 2.504436 0.000000 5.287375 5.427401 5.877473 6.793342 0.992488 5.302031 2.532862 3.154630 3.394238 4.595684 4.231268 2.603215 3.409552 3.151704 5.436134 1.998505 4.853808 4.258960 5.284880 2.889791 3.640301 3.334248 3.630794 2.571327 6.419433 2.871801 2.439716 5.557843 5.281373 4.601720 6.206331 0.000000 3.094711 5.465634 6.596782 5.719764 5.393177 0.989686 3.015703 3.633838 4.990028 5.870035 3.687725 2.951221 2.909921 5.776641 7.206941 4.438015 2.026984 7.124115 7.748916 3.019324 2.440306 3.307631 3.863042 5.552645 7.955034 4.831366 4.808861 2.860940 2.299017 7.841834 8.823459 5.310674 0.000000 C12H14ClNO4S 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 0 289.6506999999998 AuxInfo=1/0/N:18,19,14,15,12,13,16,17,9,10,8,11,1,7,5,6,3,4,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClSO1O1OONC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s8;s2s9;s1s2s8;s7;s7;s9;s10;s5s12;s6s13;s14;s15s18;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681967 0.2685441 0.2142993 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= 11325 NPrTT= 56384 LenC2= 10079 LenP2D= 31784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1677.34554525834 -1675.60676801678 1.738777241567 -1677.09785892003 -1.491090903254 -1677.86644678850 -0.768587868475 -1677.82579784032 0.040648948180 -1677.76563801398 0.060159826348 -1678.01398351031 -0.248345496329 -1678.02024450758 -0.006260997279 -1678.02187314196 -0.001628634375 -1678.02207672208 -0.000203580124 -1678.02209537705 -0.000018654964 -1678.02209958344 -0.000004206393 -1678.02207150741 0.000028076026 -1678.02207144545 0.000000061963 -1678.02207112429 0.000000321160 -1678.02207193786 -0.000000813574 -1678.02207207461 -0.000000136746 -1678.02207208235 -0.000000007740 -1678.02207208323 -0.000000000884 -1678.02207208333 -0.000000000097 -1678.02207208333 0.000000000002 -1678.02207208334 -0.000000000014 -1678.02207208 22 1.671855972209e+03 -7.557207383358e+03 2.404721507704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499971. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.18D+02 9.50D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.21D+02 3.85D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.49D+00 1.87D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.44D-03 3.90D-03. 82 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.39D-07 5.13D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.86D-11 6.58D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.54D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.507 -8.994 213.381 3.314 -13.540 130.570 422.313 4.922 489.759 -0.648 -31.669 272.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2860.100S 2017-11-30T00:56:57.000+01:00 -100.76046 -88.30683 -18.77707 -18.77374 -18.77358 -18.76637 -14.05735 -10.00656 -10.00581 -9.97676 -9.97486 -9.96588 -9.96153 -9.95839 -9.95656 -9.95543 -9.95377 -9.95195 -9.95163 -9.23887 -7.89867 -7.06496 -7.05057 -7.05051 -5.91811 -5.91721 -5.91562 -0.97925 -0.94561 -0.93672 -0.90097 -0.88325 -0.84256 -0.83367 -0.77420 -0.73503 -0.71899 -0.70203 -0.68363 -0.65296 -0.59871 -0.59349 -0.58811 -0.57392 -0.53852 -0.49850 -0.48329 -0.48149 -0.47372 -0.46789 -0.45331 -0.44591 -0.44283 -0.42929 -0.42819 -0.41940 -0.41165 -0.40300 -0.39198 -0.38147 -0.37176 -0.37006 -0.36583 -0.35961 -0.35276 -0.35144 -0.32376 -0.30784 -0.29444 -0.28740 -0.28131 -0.26194 -0.25558 -0.25176 -0.24649 -0.24013 -0.23988 -0.23124 -0.20873 -0.12278 -0.09393 -0.08874 -0.05983 -0.05032 -0.04191 0.00648 0.01398 0.02672 0.03473 0.06167 0.06911 0.07331 0.08356 0.08647 0.09667 0.10089 0.10268 0.11071 0.11268 0.12149 0.13064 0.14641 0.15214 0.15553 0.15778 0.17104 0.17609 0.18281 0.18928 0.19176 0.21498 0.22559 0.23398 0.23934 0.24294 0.24539 0.25891 0.27281 0.27716 0.28377 0.29924 0.30319 0.30863 0.31784 0.32293 0.32734 0.33152 0.33729 0.34671 0.35299 0.35656 0.36421 0.37122 0.38423 0.39014 0.39552 0.40379 0.41129 0.41881 0.43393 0.44146 0.45203 0.46379 0.48746 0.49820 0.51096 0.51904 0.52637 0.55176 0.55615 0.57743 0.58450 0.60512 0.62095 0.62882 0.63307 0.64444 0.64782 0.65509 0.66808 0.69413 0.69952 0.71585 0.72003 0.72739 0.73738 0.75001 0.76628 0.78855 0.81687 0.84124 0.84876 0.85610 0.87010 0.88118 0.90247 0.91733 0.92438 0.93907 0.94835 0.94914 0.97497 0.97980 0.98533 1.03435 1.03819 1.05150 1.06472 1.08941 1.09418 1.10930 1.11530 1.12928 1.14463 1.17304 1.19427 1.21436 1.23675 1.28127 1.29710 1.32261 1.35690 1.42927 1.47207 1.51001 1.64269 1.65148 5.06046 5.08602 5.13731 5.84615 5.85932 5.90104 7.46523 8.83695 22.24782 22.44634 22.47535 22.48956 22.53290 22.54874 22.58514 22.60989 22.61991 22.65020 22.69052 22.75346 31.54125 41.39372 41.41908 41.45702 41.47895 191.72964 217.74510 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 Cl S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.057536 0.837550 -0.509468 -0.512096 -0.432326 -0.437604 -0.235784 0.660712 0.383852 -0.190101 -0.637689 -0.400383 -0.400469 -0.342250 -0.257139 -0.323219 -0.320716 -0.240775 -0.222913 0.254655 0.203941 0.243158 0.227626 0.252276 0.275765 0.230721 0.212160 0.229617 0.211577 0.241576 0.249796 0.341310 0.349107 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 Cl S O O O O N C C C C C C C C C C C C 0.057536 0.837550 -0.509468 -0.512096 -0.091016 -0.088497 -0.235784 0.660712 0.383852 -0.190101 -0.637689 0.058213 0.070316 -0.089974 0.018626 0.119662 0.120477 0.000800 0.026883 0.00000 3.16214993e-01 2.18974945e+00 -9.50411068e-01 2.20507007e+02 -8.99352804e+00 2.13380968e+02 3.31417785e+00 -1.35401851e+01 1.30570432e+02 -5.2401 0.0013 0.0019 0.0020 6.9536 8.3143 30.9211 36.6883 42.0535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7509 36.6122 42.0299 52.9550 77.0848 92.6228 101.6128 112.0958 119.2846 145.6913 157.2286 169.2663 181.9983 201.8731 255.2562 279.7245 296.1717 301.5488 315.4752 333.0833 353.8046 362.4452 390.5256 424.7440 437.3606 451.4370 459.6145 488.2952 505.2796 552.8688 626.8586 654.5436 667.7360 703.9937 735.9698 773.2704 809.8712 826.7788 835.1387 858.5375 880.2261 883.4046 894.6240 932.2376 956.0146 959.0030 997.8265 1004.3471 1007.0735 1022.8011 1034.8829 1044.2877 1068.5367 1121.1024 1138.3117 1153.5646 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