Gaussian 09 GINC-KIMIK2023 CBGUSER 000243590 EM64L-G09RevD.01 20-Jan-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 323.1109999999998 0 1 AuxInfo=1/0/N:20,19,16,15,17,18,13,14,9,11,10,12,1,2,8,7,6,4,5,3/E:(5,6)(7,8)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:34ClClSO1O1O1NNCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7s8;s3;s10;s6s7s11;s8;s8;s10;s11;s1s13;s2s14;s15;s16s19;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24183.inp" -scrdir="/scratch/" chk=000243590.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 000243590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 32 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 6 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 17 18 4 5 7 10 12 9 12 9 13 14 21 22 11 15 12 16 17 23 24 18 25 26 19 27 20 28 29 30 31 32 20 33 34 1.7956 1.7939 1.4378 1.4366 1.7548 1.7385 1.2106 1.4912 1.4118 1.4804 1.4927 1.4921 1.1192 1.1216 1.4132 1.3794 1.5096 1.3838 1.5309 1.1138 1.1135 1.5297 1.116 1.1131 1.4129 1.0924 1.4117 1.0927 1.1157 1.1038 1.1058 1.1114 1.3911 1.0913 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 7 3 3 9 9 9 13 7 7 7 8 8 21 3 3 11 10 10 12 6 6 7 8 8 8 17 17 23 8 8 8 18 18 25 10 10 19 11 11 20 1 1 1 13 13 29 2 2 2 14 14 31 15 15 20 16 16 19 3 3 3 3 3 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 5 7 10 7 10 10 9 12 12 13 14 14 8 21 22 21 22 22 11 15 15 12 16 16 7 11 11 17 23 24 23 24 24 18 25 26 25 26 26 19 27 27 20 28 28 13 29 30 29 30 30 14 31 32 31 32 32 20 33 33 19 34 34 118.556 111.2044 111.0907 107.284 112.9618 92.6197 123.9492 113.9029 121.7022 114.9248 114.7155 113.4074 108.937 106.9913 107.7583 112.8879 112.0008 108.0251 110.9741 128.3539 120.6702 114.0026 121.1044 124.8922 124.9365 126.8862 108.1553 107.3062 111.2907 112.4495 109.42 110.6447 105.7399 108.6458 109.256 113.0124 109.433 110.2958 106.1344 118.6332 121.6203 119.7465 118.2673 120.7884 120.9443 107.8327 108.2147 108.0273 111.7466 112.7514 108.1145 107.7674 108.1346 107.7699 112.0104 112.7333 108.2466 120.6246 119.2346 120.1408 120.7002 119.1631 120.1367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 4 4 5 5 10 10 4 4 5 5 7 7 3 3 3 12 12 12 3 3 9 9 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 3 3 15 15 3 3 11 11 10 10 16 16 10 10 12 12 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 27 27 11 11 28 28 15 15 33 33 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 12 9 12 9 12 11 15 11 15 11 15 8 21 22 8 21 22 6 11 6 11 7 21 22 7 21 22 17 23 24 17 23 24 18 25 26 18 25 26 12 16 12 16 19 27 19 27 6 7 6 7 20 28 20 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 20 33 20 33 19 34 19 34 16 34 16 34 -64.3366 108.0976 66.7879 -120.7779 -178.1734 -5.7392 -110.3347 69.1786 113.6245 -66.8622 3.6014 -176.8853 75.4149 -46.9148 -162.8661 -96.4514 141.2188 25.2675 -175.6958 5.9117 -3.0715 178.536 -108.4875 10.2107 132.4078 117.3945 -123.9072 -1.7102 129.6715 9.9893 -108.4371 -95.6144 144.7034 26.277 -78.4265 162.245 44.3286 146.7618 27.4333 -90.4831 -0.8674 179.4369 179.5763 -0.1194 -179.3875 0.5668 0.0842 -179.9615 178.4466 -3.2011 -1.8711 176.4812 0.0413 -179.975 -179.6198 0.364 172.069 -69.1257 52.8975 -67.0599 51.7454 173.7685 49.0568 167.8621 -70.1147 -174.1555 -55.335 67.0456 -54.9378 63.8827 -173.7366 61.4639 -179.7156 -57.3349 0.0251 179.9651 -179.93 0.0099 0.0683 -179.9478 -179.9154 0.0685 -0.1027 179.9135 179.9579 -0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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= 12880 NPrTT= 63294 LenC2= 11033 LenP2D= 34049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00309 0.00366 0.00493 0.00577 0.00677 0.00910 0.01084 0.01335 0.01505 0.01616 0.01776 0.02012 0.02065 0.02076 0.02126 0.02179 0.02208 0.03746 0.04044 0.04859 0.05325 0.05385 0.05497 0.05510 0.05851 0.05881 0.06430 0.07150 0.09480 0.09530 0.09624 0.10514 0.10645 0.11224 0.12656 0.12827 0.13018 0.13699 0.15366 0.15708 0.15935 0.15948 0.16000 0.16000 0.16009 0.16261 0.18136 0.21067 0.21957 0.22139 0.22326 0.22641 0.22895 0.23372 0.23917 0.24622 0.24791 0.25005 0.25473 0.26498 0.27267 0.28938 0.29375 0.29584 0.30691 0.30739 0.31371 0.31640 0.31961 0.32118 0.32143 0.32222 0.32301 0.32405 0.32835 0.33193 0.33245 0.33697 0.34502 0.34534 0.34557 0.34660 0.36467 0.38905 0.41125 0.41885 0.42964 0.44005 0.45865 0.47102 0.47904 0.50991 0.64862 0.99004 1.00893 RFO step: Lambda=-1.56516818D-07. 1 2 3 0.00175305 0.00000138 0.00000000 0.00000145 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.58065 3.58100 3.06674 3.06595 3.62489 3.56755 2.39347 2.86201 2.63809 2.70710 2.78438 2.78319 2.09223 2.09184 2.65457 2.63993 2.83896 2.66537 2.91719 2.09085 2.09236 2.91610 2.08966 2.09201 2.68151 2.06679 2.67205 2.06864 2.07901 2.07884 2.07829 2.07602 2.67817 2.06852 2.06831 2.06309 1.93921 1.94748 1.90114 1.99722 1.54729 2.09049 1.96367 2.18443 2.10630 2.09194 2.08494 2.05450 1.83744 1.81091 1.93195 1.91569 1.90559 1.91819 2.19066 2.17418 2.04675 2.06778 2.16861 2.15906 2.17781 1.94631 1.98863 1.90312 1.90714 1.89331 1.89777 1.87026 1.98679 1.89130 1.91582 1.90250 1.89095 1.87324 2.02977 2.13465 2.11877 2.07502 2.07513 2.13303 1.88911 1.84701 1.83290 1.97025 1.96565 1.94843 1.89667 1.84281 1.83799 1.96958 1.95993 1.94731 2.10798 2.08265 2.09255 2.11160 2.08691 2.08467 -1.42191 2.01993 0.88038 -1.96096 2.89492 0.05357 -1.97649 1.14664 1.90581 -1.25425 -0.01795 3.10517 1.72487 -0.43700 -2.43854 -1.75747 2.36384 0.36230 3.07161 -0.07256 0.24942 -2.89475 -1.60383 0.50983 2.61454 1.53976 -2.62976 -0.52506 1.71577 -0.40198 -2.44098 -1.42782 2.73761 0.69862 -1.44171 2.72176 0.68106 1.70185 -0.41786 -2.45856 -0.01915 3.13243 3.14070 0.00909 -3.13034 0.01285 -0.00984 3.13335 -3.08249 0.06171 0.04848 -3.09050 -0.00281 3.13861 -3.13367 0.00775 3.08607 -1.15867 1.06758 -1.07392 0.96452 -3.09241 0.95446 2.99291 -1.06403 -3.05248 -1.01477 1.20456 -0.93900 1.09871 -2.96515 1.09419 3.13190 -0.93196 0.00460 -3.13676 -3.13857 0.00326 -0.00188 3.14112 3.13989 -0.00030 0.00094 3.14113 -3.14089 -0.00070 -0.00004 -0.00002 -0.00016 -0.00002 0.00011 0.00002 0.00000 -0.00009 -0.00005 0.00007 0.00004 0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00006 -0.00006 0.00005 0.00033 0.00027 -0.00002 -0.00027 -0.00005 0.00011 -0.00007 -0.00006 0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00005 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00004 0.00011 -0.00017 0.00002 -0.00006 -0.00004 -0.00001 0.00004 -0.00023 0.00007 0.00016 -0.00012 0.00005 0.00019 0.00004 -0.00003 -0.00013 -0.00005 -0.00003 0.00008 0.00009 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00033 -0.00001 0.00022 0.00010 0.00005 -0.00001 -0.00030 0.00006 -0.00007 0.00035 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00031 -0.00014 -0.00002 0.00003 -0.00012 -0.00005 0.00021 -0.00014 0.00002 0.00006 -0.00022 0.00008 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00035 0.00031 0.00029 0.00025 0.00027 0.00022 -0.00010 -0.00015 -0.00038 -0.00043 -0.00016 -0.00021 0.00083 0.00082 0.00087 0.00087 0.00086 0.00091 0.00019 -0.00022 0.00015 -0.00025 -0.00013 -0.00012 -0.00028 0.00130 0.00130 0.00115 -0.00004 0.00006 -0.00004 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0.00157 0.00168 0.00192 0.00199 0.00210 0.00020 -0.00028 -0.00017 -0.00065 -0.00049 -0.00057 -0.00091 0.00107 0.00099 0.00066 -0.00107 -0.00113 -0.00120 -0.00262 -0.00269 -0.00275 -0.00176 -0.00205 -0.00210 -0.00022 -0.00051 -0.00056 0.00016 0.00001 0.00020 0.00006 -0.00003 -0.00006 -0.00008 -0.00011 -0.00040 0.00009 -0.00024 0.00024 0.00004 0.00002 -0.00012 -0.00014 -0.00033 -0.00044 -0.00038 -0.00021 -0.00033 -0.00026 -0.00023 -0.00035 -0.00028 -0.00031 -0.00026 -0.00027 -0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00010 -0.00010 -0.00009 -0.00008 0.00008 0.00007 0.00010 0.00009 3.58065 3.58098 3.06648 3.06597 3.62567 3.56790 2.39345 2.86149 2.63794 2.70739 2.78443 2.78329 2.09230 2.09191 2.65455 2.63986 2.83901 2.66536 2.91713 2.09088 2.09236 2.91604 2.08967 2.09201 2.68155 2.06678 2.67205 2.06864 2.07901 2.07882 2.07823 2.07605 2.67811 2.06851 2.06831 2.06322 1.93918 1.94771 1.90087 1.99721 1.54714 2.09038 1.96365 2.18467 2.10600 2.09208 2.08509 2.05431 1.83747 1.81134 1.93198 1.91566 1.90532 1.91815 2.19062 2.17425 2.04693 2.06771 2.16850 2.15914 2.17773 1.94631 1.98843 1.90328 1.90719 1.89338 1.89775 1.87022 1.98662 1.89151 1.91579 1.90269 1.89080 1.87320 2.02974 2.13472 2.11872 2.07505 2.07511 2.13302 1.88938 1.84677 1.83286 1.97028 1.96553 1.94853 1.89694 1.84266 1.83800 1.96970 1.95956 1.94746 2.10797 2.08263 2.09258 2.11160 2.08689 2.08469 -1.42100 2.02043 0.88122 -1.96055 2.89564 0.05388 -1.97667 1.14641 1.90519 -1.25491 -0.01820 3.10488 1.72638 -0.43543 -2.43686 -1.75555 2.36583 0.36440 3.07182 -0.07284 0.24925 -2.89540 -1.60432 0.50926 2.61363 1.54083 -2.62877 -0.52440 1.71470 -0.40312 -2.44217 -1.43044 2.73493 0.69587 -1.44348 2.71971 0.67896 1.70163 -0.41837 -2.45912 -0.01899 3.13244 3.14090 0.00915 -3.13037 0.01278 -0.00992 3.13324 -3.08289 0.06180 0.04824 -3.09026 -0.00277 3.13863 -3.13379 0.00761 3.08575 -1.15911 1.06721 -1.07414 0.96420 -3.09267 0.95423 2.99256 -1.06431 -3.05279 -1.01502 1.20428 -0.93901 1.09875 -2.96513 1.09415 3.13191 -0.93197 0.00461 -3.13677 -3.13853 0.00328 -0.00199 3.14102 3.13981 -0.00037 0.00103 3.14121 -3.14078 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000021 0.007846 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.717206e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 6 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 17 18 4 5 7 10 12 9 12 9 13 14 21 22 11 15 12 16 17 23 24 18 25 26 19 27 20 28 29 30 31 32 20 33 34 1.8948 1.895 1.6229 1.6224 1.9182 1.8879 1.2666 1.5145 1.396 1.4325 1.4734 1.4728 1.1072 1.107 1.4047 1.397 1.5023 1.4105 1.5437 1.1064 1.1072 1.5431 1.1058 1.107 1.419 1.0937 1.414 1.0947 1.1002 1.1001 1.0998 1.0986 1.4172 1.0946 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 7 3 3 9 9 9 13 7 7 7 8 8 21 3 3 11 10 10 12 6 6 7 8 8 8 17 17 23 8 8 8 18 18 25 10 10 19 11 11 20 1 1 1 13 13 29 2 2 2 14 14 31 15 15 20 16 16 19 3 3 3 3 3 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 5 7 10 7 10 10 9 12 12 13 14 14 8 21 22 21 22 22 11 15 15 12 16 16 7 11 11 17 23 24 23 24 24 18 25 26 25 26 26 19 27 27 20 28 28 13 29 30 29 30 30 14 31 32 31 32 32 20 33 33 19 34 34 118.2065 111.1085 111.5825 108.9271 114.4323 88.6533 119.7762 112.51 125.1589 120.6822 119.8595 119.4581 117.7141 105.2777 103.7576 110.6924 109.761 109.1822 109.9041 125.5157 124.5711 117.27 118.475 124.2523 123.7052 124.7791 111.5156 113.94 109.041 109.2712 108.4788 108.734 107.1581 113.8346 108.3637 109.7685 109.005 108.3434 107.329 116.2973 122.3062 121.3964 118.8902 118.8963 122.2135 108.2383 105.8261 105.0174 112.8868 112.6234 111.637 108.6714 105.5852 105.3091 112.8489 112.296 111.5729 120.7783 119.3272 119.8945 120.9859 119.5713 119.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 4 4 5 5 10 10 4 4 5 5 7 7 3 3 3 12 12 12 3 3 9 9 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 3 3 15 15 3 3 11 11 10 10 16 16 10 10 12 12 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 27 27 11 11 28 28 15 15 33 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 12 9 12 9 12 11 15 11 15 11 15 8 21 22 8 21 22 6 11 6 11 7 21 22 7 21 22 17 23 24 17 23 24 18 25 26 18 25 26 12 16 12 16 19 27 19 27 6 7 6 7 20 28 20 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 20 33 20 33 19 34 19 34 16 34 16 -81.4692 115.7337 50.4421 -112.355 165.8665 3.0694 -113.2445 65.6974 109.195 -71.8631 -1.0287 177.9132 98.8279 -25.0383 -139.7182 -100.6956 135.4382 20.7583 175.9905 -4.1572 14.2906 -165.8571 -91.8929 29.211 149.8019 88.2217 -150.6743 -30.0835 98.3061 -23.032 -139.8577 -81.8081 156.8538 40.0281 -82.6042 155.9453 39.0219 97.5091 -23.9415 -140.8649 -1.0971 179.475 179.9488 0.5209 -179.3554 0.736 -0.5636 179.5278 -176.6139 3.5357 2.7778 -177.0726 -0.1611 179.829 -179.5459 0.4441 176.819 -66.3868 61.1681 -61.5312 55.2631 -177.1821 54.6866 171.4808 -60.9643 -174.8941 -58.1418 69.0161 -53.8006 62.9517 -169.8904 62.6926 179.4449 -53.3972 0.2635 -179.7228 -179.8269 0.1867 -0.1078 179.9727 179.9025 -0.017 0.0541 179.9737 -179.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1109999999998 AuxInfo=1/0/N:20,19,16,15,17,18,13,14,9,11,10,12,1,2,8,7,6,4,5,3/E:(5,6)(7,8)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:34ClClSO1O1O1NNCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7s8;s3;s10;s6s7s11;s8;s8;s10;s11;s1s13;s2s14;s15;s16s19;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.909288 0.000000 5.405725 6.770480 0.000000 4.350608 6.676114 1.437822 0.000000 5.822893 7.812054 1.436624 2.471034 0.000000 7.450335 4.494739 3.829433 4.632958 4.694829 0.000000 5.669290 5.365614 1.754804 2.640428 2.577061 2.327298 0.000000 4.019073 4.030687 3.430067 3.331161 4.177664 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6.206877 5.461171 3.975814 3.379213 1.107046 7.594810 6.376439 4.360877 2.163809 8.262379 7.734412 3.556149 2.309645 4.081591 3.475293 1.782582 0.000000 7.858067 9.316070 3.138550 3.546326 3.679856 5.847346 4.643855 6.887843 5.991226 2.186523 3.471524 4.668488 7.172169 7.870799 1.093698 3.964984 6.774767 7.589897 2.196978 3.463128 5.942873 6.569659 6.925714 8.278439 8.767588 8.269465 0.000000 9.188959 6.580760 4.867152 5.855712 5.864078 2.755450 4.145742 6.202899 5.362062 3.408497 2.163305 2.799383 7.351768 6.278010 3.965767 1.094676 7.387695 5.568864 3.467263 2.201799 6.061613 5.165971 7.656131 8.242897 7.352512 6.179725 5.059365 0.000000 2.436724 5.692461 3.253831 2.240130 4.275861 5.229921 3.335748 2.889547 3.408617 4.639940 5.000982 4.435561 2.216843 3.861771 5.610517 6.261268 1.100163 3.958345 6.751771 7.026055 3.585650 4.465857 2.511829 3.105590 4.171058 4.823090 5.723936 6.798580 0.000000 2.425000 4.465517 4.787855 3.968665 5.860594 5.530593 4.228103 2.846710 3.962577 5.949042 5.952614 5.112221 2.213527 3.150767 7.017479 7.079721 1.100077 3.101710 7.987868 8.012490 4.435357 4.809897 3.103543 2.547743 3.086087 4.253530 7.288049 7.381072 1.820174 0.000000 4.708272 2.433178 5.069320 4.798345 6.344165 4.064595 3.816790 2.825191 3.748059 5.638958 5.111791 4.104423 3.349443 2.215574 6.815458 5.955527 3.042739 1.099784 7.455624 7.080477 4.678389 4.165441 4.363925 3.699056 2.566474 3.104348 7.406619 5.946279 3.357182 2.302708 0.000000 6.058991 2.428404 4.731966 5.033316 5.935829 2.410445 3.072312 2.897547 3.200732 4.915103 4.018216 2.845568 4.053536 2.207820 6.170683 4.702616 4.205701 1.098580 6.618954 5.991959 4.296534 3.206449 4.872439 4.566741 3.098587 2.488370 6.957492 4.489450 4.270242 3.815014 1.817932 0.000000 9.917175 9.979637 5.097779 5.666434 5.782993 6.280943 6.000214 8.422485 7.483876 3.390474 3.919675 5.418214 9.001693 9.101104 2.175607 3.451198 8.608959 8.523831 1.094612 2.180155 7.684154 7.799460 8.941383 10.090064 10.097253 9.352343 2.524986 4.370364 7.612317 8.897911 8.444694 7.668838 0.000000 10.471154 8.840774 5.732225 6.547819 6.617076 5.131412 5.820457 8.159339 7.248196 3.857803 3.424696 4.741694 9.077283 8.471178 3.450867 2.173662 8.858425 7.717820 2.175186 1.094504 7.733998 7.262805 9.235387 10.080149 9.526875 8.521319 4.361279 2.537805 8.040748 8.939350 7.856610 6.699930 2.500799 0.000000 0.2973606 0.1759094 0.1271677 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= 237 237 237 238 238 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 63294 LenC2= 10955 LenP2D= 33585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.79D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2116.89372324822 -2116.55206346755 0.341659780664 -2117.28517079474 -0.733107327186 -2117.25860435072 0.026566444019 -2117.42251462907 -0.163910278348 -2117.51082036828 -0.088305739211 -2117.51277933663 -0.001958968352 -2117.51372605841 -0.000946721781 -2117.51375770236 -0.000031643950 -2117.51375824890 -0.000000546540 -2117.51387804334 -0.000119794434 -2117.51387782418 0.000000219158 -2117.51387812279 -0.000000298609 -2117.51387844875 -0.000000325967 -2117.51387846753 -0.000000018774 -2117.51387847030 -0.000000002769 -2117.51387847037 -0.000000000074 -2117.51387847042 -0.000000000050 -2117.51387847040 0.000000000017 -2117.51387847 19 2.112094571308e+03 -9.117738840191e+03 2.827777040490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18264473e+00 8.71406263e-01 4.76032309e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 16 8 8 8 7 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 -0.016416079 -0.030512553 -0.015759017 -0.025151035 0.014511276 0.024222172 0.016759301 0.101834152 0.076811067 -0.075811101 -0.171593237 0.063932205 0.042762533 0.014520108 -0.196490709 -0.030108275 0.056845266 0.029613089 -0.021231279 0.046355591 0.016912188 -0.014837781 0.012013766 -0.021758775 0.004239433 -0.009587036 0.002541770 0.027628649 0.033024558 0.038575362 -0.016433083 -0.003156804 -0.008524511 0.035002028 -0.054082252 -0.032062869 0.004809931 0.001288407 0.003465720 0.004903674 -0.008661195 0.000486151 0.011426736 -0.014843905 -0.005885580 0.008326216 0.006574096 0.009683356 0.020808598 0.012457860 0.014771767 0.023493466 -0.004217000 -0.011852860 0.006190471 -0.011085962 -0.005791375 -0.000057642 0.013405669 0.010477373 -0.001408320 -0.000022602 0.007547733 0.005963781 -0.009330779 0.001200718 0.000208876 0.000179570 0.005659015 0.001170256 -0.000123614 0.002456301 0.007137519 0.002707621 -0.000881455 0.000836063 0.000787395 -0.000201353 0.000406575 -0.001720040 -0.001106410 -0.002206743 0.000821609 -0.000404098 -0.010522688 0.005216471 -0.002309988 -0.002192886 0.002417915 -0.002434288 -0.003043208 0.000149593 -0.003706103 -0.005928188 -0.005426854 -0.000067999 0.001781059 -0.001067805 -0.000029683 0.001493144 0.000320717 0.000911089 0.196490709 0.034351267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2117.60665692802 -2117.60668674968 -0.000029821657 -2117.60668062410 0.000006125578 -2117.60668715541 -0.000006531308 -2117.60668725072 -0.000000095306 -2117.60668735816 -0.000000107442 -2117.60668736666 -0.000000008496 -2117.60668736742 -0.000000000766 -2117.60668736744 -0.000000000018 -2117.60668736751 -0.000000000071 -2117.60668737 10 2.110201464691e+03 -8.996360061953e+03 2.768525098246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.684810 -100.681067 -88.334665 -18.802738 -18.801838 -18.783666 -14.075558 -14.030645 -10.049293 -9.998745 -9.997108 -9.978847 -9.973008 -9.965576 -9.963380 -9.961585 -9.953451 -9.951144 -9.950769 -9.948819 -9.163428 -9.159678 -7.925601 -6.989062 -6.985327 -6.975714 -6.975395 -6.971972 -6.971628 -5.945086 -5.944318 -5.942642 -1.012562 -0.989662 -0.913333 -0.895318 -0.865896 -0.838441 -0.770269 -0.765733 -0.754869 -0.744020 -0.692768 -0.687817 -0.678526 -0.634992 -0.604552 -0.592965 -0.573211 -0.565795 -0.542041 -0.512350 -0.495493 -0.486936 -0.470695 -0.464063 -0.455064 -0.445577 -0.441745 -0.438025 -0.418536 -0.416307 -0.409617 -0.403320 -0.393366 -0.388593 -0.376785 -0.373837 -0.368206 -0.365774 -0.360283 -0.339677 -0.337465 -0.326776 -0.299935 -0.296389 -0.283136 -0.282103 -0.281854 -0.266981 -0.259577 -0.255120 -0.252939 -0.249752 -0.248301 -0.244608 -0.203137 -0.131348 -0.127199 -0.101759 -0.089119 -0.038959 -0.031727 -0.028438 -0.017620 0.007959 0.062256 0.063665 0.069531 0.074110 0.079266 0.086584 0.094998 0.096999 0.100747 0.106072 0.113384 0.119011 0.128929 0.133932 0.154660 0.159007 0.167778 0.170448 0.174722 0.183762 0.186262 0.199815 0.205439 0.211666 0.216359 0.223249 0.228981 0.234787 0.238297 0.249494 0.265943 0.274720 0.281613 0.291442 0.294859 0.298100 0.302792 0.316021 0.318555 0.326142 0.328031 0.336171 0.340646 0.348080 0.355423 0.356201 0.365552 0.375958 0.381306 0.388997 0.398688 0.402345 0.407567 0.414386 0.420628 0.432980 0.452514 0.464614 0.465543 0.486080 0.495143 0.525591 0.543852 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-1.33553 -1.08594 -0.83504 0.55024 0.22710 0.88461 0.43325 -0.07958 0.47161 -0.48026 -0.28034 0.06040 0.07862 -0.25595 -0.39279 0.05408 0.11862 -0.24152 0.08816 -0.31660 0.12980 -0.60442 -0.96239 0.13042 -0.14762 -0.13311 0.48070 -0.15454 -0.49495 -0.15650 0.00402 -0.06435 -0.09536 -1.18543 -0.23497 -1.10242 -1.08981 -0.75676 1.79733 -0.08237 -0.23751 0.77428 2.78352 0.85464 0.85268 -0.20465 -0.20839 0.62686 0.06955 2.67457 -0.07225 -0.18829 -0.01889 0.07891 -0.00564 -0.05559 -0.01441 0.00205 0.00076 -0.00222 0.00000 0.00147 -0.00432 -0.05315 -0.00636 -0.00514 -0.04459 0.00373 -0.07057 -0.02051 -0.04314 0.07135 -0.09490 -0.00786 0.01882 -0.04405 0.04247 0.03509 0.00594 0.00813 0.00196 0.01571 0.00691 -0.00868 -0.00129 -0.00121 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74383 1.22404 0.97392 1.01244 1.08093 0.92726 1.79967 1.78833 1.79942 0.22804 0.22892 0.22804 0.87894 0.73450 0.87590 0.91623 0.70750 0.91489 0.74383 1.22404 0.97394 1.01238 1.08084 0.92765 1.79420 1.79899 1.79424 0.22845 0.22808 0.22848 0.80948 0.87043 0.80930 0.80873 0.90096 0.83038 0.74106 1.22732 0.97847 1.00451 1.13718 0.63327 1.79747 1.79601 1.79664 0.20992 0.20901 0.20833 0.69624 0.68867 0.70368 0.55213 0.38139 0.33832 1.13289 0.85887 0.98282 1.01807 1.17393 0.86598 1.21333 0.47698 0.29345 0.47304 1.13291 0.85884 0.98553 1.01600 1.19145 1.22641 0.82868 0.49028 0.47503 0.27809 1.13255 0.85912 0.97602 0.87019 1.23080 1.03753 1.09685 0.38902 0.27663 0.37578 1.15963 0.83052 0.83923 0.81623 0.94544 0.97260 1.03339 0.24087 0.28094 0.30234 1.15911 0.83134 0.80960 0.65033 1.00602 0.99028 1.09301 0.12252 0.13510 0.26928 1.17436 0.81425 0.74003 0.66670 0.75188 0.95637 0.90059 0.02725 0.18376 0.16995 1.17441 0.81368 0.74613 0.65320 0.88213 0.87731 0.82246 0.00384 0.04259 0.09715 1.17432 0.81382 0.75432 0.48058 0.90111 0.86385 0.85475 -0.00244 -0.10723 -0.00712 1.17450 0.81394 0.79137 0.19326 0.89233 0.81408 0.79492 0.07313 0.06401 0.12121 1.17435 0.81424 0.73699 0.60738 0.94458 0.78052 0.90387 0.18836 0.02344 0.14294 1.17435 0.81424 0.73675 0.60488 0.89124 0.92548 0.81440 0.15187 0.16656 0.02454 1.17438 0.81408 0.75737 0.54330 0.88503 0.88754 0.84187 0.00522 0.18433 0.15553 1.17441 0.81401 0.75819 0.56041 0.89903 0.87846 0.82590 0.05657 0.18826 0.16546 1.17449 0.81402 0.73657 0.78660 0.95092 0.72757 0.89888 0.25872 0.07495 0.17384 1.17450 0.81402 0.73770 0.78283 0.85843 0.91860 0.79812 0.18299 0.23969 0.08514 1.17445 0.81415 0.76177 0.52924 0.92624 0.85146 0.81441 0.15510 0.07413 0.10371 1.17443 0.81414 0.76035 0.52758 0.90815 0.85361 0.83648 0.05679 0.08787 0.18228 0.50919 0.23085 0.50584 0.22971 0.51189 0.25652 0.51203 0.25325 0.51168 0.25871 0.51169 0.25102 0.50837 0.21541 0.50744 0.20817 0.50415 0.17197 0.51353 0.23009 0.51267 0.22826 0.50951 0.17602 0.51222 0.23514 0.51280 0.23817 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 Cl Cl S O O O N 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 -0.062803 -0.064407 0.900374 -0.489343 -0.483220 -0.244503 -0.421186 -0.066594 -0.385145 -0.112900 0.274035 0.267245 -0.316673 -0.304297 -0.248663 -0.320689 -0.596573 -0.592043 -0.204637 -0.201681 0.259955 0.264456 0.231589 0.234728 0.229603 0.237292 0.276212 0.284391 0.323886 0.256371 0.259073 0.314469 0.252645 0.249030 0.00000 2.26027214e+00 9.52104651e-01 4.88413488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7450 2.4200 1.2414 6.3563 -121.0038 -160.4975 -150.3427 -2.8262 18.8600 -9.0359 22.9442 -16.5495 -6.3947 -2.8262 18.8600 -9.0359 340.0742 155.1431 -4.9926 110.9125 39.4324 4.0593 81.5753 41.5704 6.4818 40.9602 -6147.6765 -2839.9171 -2011.1467 -504.4207 367.5433 -554.1418 -679.6937 213.5127 -632.4275 -1637.3893 -1481.2627 -754.5897 -224.8859 20.4372 -62.3881 0 -2117.6066874 8.181E-9 4.267E-5 17.0584198,-12.304125,-4.7542948,-2.1012163,14.0219472,-6.7179537 C01 [X(C12H14Cl2N2O3S1)] 2.2602721 0.9521047 0.4884135 @ 0.000016797 0.000026497 0.000018693 0.000022269 -0.000014875 0.000001802 0.000014273 -0.000271391 -0.000017836 0.000031223 0.000145094 -0.000056051 -0.000010789 0.000015604 0.000014525 0.000007023 -0.000012673 0.000019521 -0.000117949 0.000163014 0.000030232 -0.000014434 0.000004903 0.000031528 0.000138926 -0.000040612 0.000041910 0.000032842 0.000024255 0.000025376 0.000017296 -0.000027826 -0.000000674 -0.000025736 -0.000005095 -0.000056088 0.000000760 -0.000013210 0.000004760 -0.000018929 -0.000021139 -0.000001558 -0.000021260 0.000001352 -0.000016030 -0.000004333 -0.000016445 -0.000006758 -0.000011373 -0.000018550 -0.000005388 -0.000030184 -0.000017260 0.000029693 -0.000002754 0.000014275 0.000008954 0.000009436 -0.000017794 -0.000012062 -0.000001387 0.000008282 -0.000007889 -0.000012334 0.000032979 -0.000025076 -0.000006108 0.000000868 -0.000003286 -0.000006783 0.000003038 0.000004288 -0.000011000 0.000016911 0.000011107 0.000010688 0.000004917 0.000014523 0.000001727 0.000000334 -0.000001287 0.000003673 -0.000003217 0.000001103 0.000000931 -0.000008543 -0.000017463 -0.000010816 -0.000004982 -0.000017474 -0.000004287 0.000026086 0.000007688 0.000004120 0.000017145 -0.000005948 -0.000001884 -0.000008015 -0.000008200 0.000000357 -0.000003924 -0.000006637 323.1109999999998 AuxInfo=1/0/N:20,19,16,15,17,18,13,14,9,11,10,12,1,2,8,7,6,4,5,3/E:(5,6)(7,8)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:34ClClSO1O1O1NNCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7s8;s3;s10;s6s7s11;s8;s8;s10;s11;s1s13;s2s14;s15;s16s19;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243590 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H14Cl2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.1109999999998 0 1 AuxInfo=1/0/N:20,19,16,15,17,18,13,14,9,11,10,12,1,2,8,7,6,4,5,3/E:(5,6)(7,8)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:34ClClSO1O1O1NNCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7s8;s3;s10;s6s7s11;s8;s8;s10;s11;s1s13;s2s14;s15;s16s19;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24995.inp" -scrdir="/scratch/" chk=000243590-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 000243590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 32 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 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| 0.000327 0.000074 0.105490 0.029612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.897486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.0268799296 252 572 252 87 87 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 0 323.1109999999998 AuxInfo=1/0/N:20,19,16,15,17,18,13,14,9,11,10,12,1,2,8,7,6,4,5,3/E:(5,6)(7,8)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:34ClClSO1O1O1NNCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7s8;s3;s10;s6s7s11;s8;s8;s10;s11;s1s13;s2s14;s15;s16s19;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.743525 0.000000 5.434015 6.995736 0.000000 4.332803 7.056910 1.622851 0.000000 6.039128 8.128525 1.622433 2.784757 0.000000 7.375381 4.581060 4.000359 5.017369 4.909842 0.000000 5.524147 5.344380 1.918210 2.924954 2.886307 2.348497 0.000000 4.167697 4.170193 3.853080 4.077514 4.502178 3.734450 2.522670 0.000000 5.091520 5.011158 2.976363 3.744764 3.425191 2.990245 1.514509 1.432533 0.000000 7.005794 7.326283 1.887863 2.907162 2.954672 3.669116 2.659574 5.085142 4.122816 0.000000 7.412875 6.427195 2.709801 3.791415 3.799197 2.455992 2.396702 4.802453 3.845796 1.404740 0.000000 6.721217 5.240268 2.771067 3.856794 3.794493 1.266570 1.396019 3.515128 2.584108 2.482763 1.502315 0.000000 2.793595 5.033484 4.152396 3.895637 4.691625 5.080414 3.443883 1.473429 2.525324 5.693638 5.724619 4.646372 0.000000 4.960594 2.800812 5.016744 5.225456 5.822336 3.701009 3.400076 1.472798 2.514389 5.914519 5.329105 3.932416 2.544513 0.000000 7.906785 8.556350 2.929127 3.608856 3.713400 4.916833 4.046501 6.428376 5.490151 1.396989 2.480307 3.808693 6.917049 7.273641 0.000000 8.690185 6.973431 4.060483 5.040169 5.068146 3.021721 3.735773 6.028677 5.116956 2.419084 1.410454 2.575185 7.031939 6.342540 2.871318 0.000000 1.894797 5.208226 4.118673 3.302679 5.001602 5.504882 3.808065 2.529814 3.467597 5.537784 5.722214 4.916291 1.543708 3.330962 6.603446 6.974119 0.000000 5.380533 1.894986 5.130016 5.197660 6.277725 3.381634 3.553549 2.527291 3.313345 5.632805 4.908651 3.693936 3.474136 1.543133 6.903840 5.714739 3.631165 0.000000 9.112228 8.957755 4.199770 4.898698 4.997661 5.200200 4.942982 7.377946 6.431867 2.391981 2.825120 4.323746 8.024530 8.032127 1.418994 2.463992 7.706922 7.483090 0.000000 9.455308 8.250548 4.638807 5.484909 5.551691 4.426596 4.817922 7.206544 6.275157 2.763345 2.432245 3.845494 8.070783 7.629849 2.465815 1.413986 7.863854 6.968243 1.417228 0.000000 5.031582 6.042325 2.881282 3.698356 2.817695 3.894279 2.098383 2.097336 1.107161 4.332624 4.350089 3.315593 2.649738 3.398433 5.605526 5.686313 3.698747 4.345722 6.685490 6.716068 0.000000 6.090033 4.896961 3.756904 4.735588 4.071729 2.593579 2.077612 2.085610 1.106952 4.569795 4.011832 2.613163 3.394044 2.620279 5.948668 5.112157 4.447797 3.458360 6.724953 6.373390 1.804586 0.000000 2.954082 6.060235 3.889133 3.726740 4.072269 5.473272 3.544772 2.111610 2.611753 5.628312 5.853701 4.885890 1.106431 3.428105 6.790243 7.230330 2.165627 4.439012 8.001060 8.186238 2.257999 3.535029 0.000000 2.892793 5.021674 5.253335 4.963669 5.707808 5.832338 4.437830 2.115139 3.344103 6.779251 6.733615 5.564740 1.107228 2.693337 8.017180 8.005205 2.169543 3.787906 9.103567 9.095434 3.463835 4.013078 1.781280 0.000000 4.707940 2.898026 5.857576 5.868057 6.603785 4.798016 4.389066 2.101931 3.383682 6.895057 6.387552 5.018839 2.601394 1.105799 8.233802 7.414778 3.381450 2.171502 9.041737 8.682053 4.088085 3.551576 3.564537 2.290939 0.000000 5.968292 2.972745 5.447755 5.934118 6.097651 3.470464 3.658319 2.120753 2.678360 6.206877 5.461170 3.975814 3.379213 1.107047 7.594810 6.376439 4.360876 2.163808 8.262379 7.734412 3.556149 2.309644 4.081590 3.475292 1.782582 0.000000 7.858067 9.316070 3.138549 3.546326 3.679856 5.847345 4.643855 6.887843 5.991226 2.186524 3.471524 4.668488 7.172169 7.870798 1.093697 3.964984 6.774767 7.589897 2.196979 3.463129 5.942872 6.569659 6.925714 8.278439 8.767588 8.269464 0.000000 9.188959 6.580760 4.867151 5.855711 5.864077 2.755450 4.145742 6.202899 5.362062 3.408496 2.163304 2.799383 7.351768 6.278009 3.965767 1.094675 7.387694 5.568865 3.467262 2.201798 6.061612 5.165971 7.656130 8.242896 7.352512 6.179725 5.059364 0.000000 2.436724 5.692461 3.253831 2.240130 4.275860 5.229921 3.335748 2.889547 3.408617 4.639940 5.000982 4.435561 2.216843 3.861771 5.610517 6.261268 1.100163 3.958344 6.751771 7.026055 3.585650 4.465857 2.511829 3.105590 4.171059 4.823090 5.723935 6.798580 0.000000 2.425000 4.465517 4.787855 3.968664 5.860593 5.530593 4.228102 2.846709 3.962576 5.949041 5.952613 5.112221 2.213526 3.150766 7.017478 7.079721 1.100076 3.101709 7.987868 8.012490 4.435356 4.809897 3.103542 2.547743 3.086087 4.253529 7.288048 7.381071 1.820174 0.000000 4.708272 2.433178 5.069320 4.798345 6.344165 4.064595 3.816790 2.825191 3.748059 5.638958 5.111791 4.104423 3.349443 2.215574 6.815458 5.955527 3.042739 1.099783 7.455624 7.080477 4.678389 4.165441 4.363925 3.699057 2.566474 3.104348 7.406619 5.946278 3.357182 2.302708 0.000000 6.058991 2.428404 4.731966 5.033316 5.935829 2.410445 3.072312 2.897548 3.200732 4.915102 4.018216 2.845568 4.053537 2.207821 6.170683 4.702616 4.205701 1.098581 6.618954 5.991958 4.296533 3.206449 4.872439 4.566742 3.098588 2.488371 6.957491 4.489449 4.270243 3.815014 1.817933 0.000000 9.917175 9.979637 5.097778 5.666434 5.782993 6.280943 6.000213 8.422485 7.483876 3.390474 3.919675 5.418214 9.001693 9.101103 2.175608 3.451198 8.608959 8.523831 1.094612 2.180155 7.684153 7.799460 8.941383 10.090063 10.097254 9.352343 2.524987 4.370363 7.612317 8.897910 8.444694 7.668838 0.000000 10.471153 8.840775 5.732224 6.547818 6.617075 5.131412 5.820457 8.159339 7.248196 3.857803 3.424696 4.741694 9.077284 8.471178 3.450867 2.173662 8.858425 7.717821 2.175185 1.094504 7.733998 7.262806 9.235387 10.080149 9.526875 8.521319 4.361279 2.537805 8.040748 8.939350 7.856610 6.699929 2.500799 0.000000 C12H14Cl2N2O3S 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 0 323.1109999999998 AuxInfo=1/0/N:20,19,16,15,17,18,13,14,9,11,10,12,1,2,8,7,6,4,5,3/E:(5,6)(7,8)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:34ClClSO1O1O1NNCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s7s8;s3;s10;s6s7s11;s8;s8;s10;s11;s1s13;s2s14;s15;s16s19;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2973607 0.1759093 0.1271677 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= 12880 NPrTT= 63294 LenC2= 10955 LenP2D= 33585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.79D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2116.91774281312 -2116.99016179451 -0.072418981392 -2116.94903560831 0.041126186201 -2114.54965654642 2.399379061897 -2114.54964901938 0.000007527036 -2114.04708514923 0.502563870151 -2107.74884536045 6.298239788778 -2112.09059876598 -4.341753405531 -2115.56411145845 -3.473512692467 -2115.93240666989 -0.368295211440 -2117.43863355807 -1.506226888182 -2117.23859686743 0.200036690641 -2117.43302754488 -0.194430677449 -2117.52700350541 -0.093975960530 -2117.60241906329 -0.075415557881 -2117.60583720025 -0.003418136959 -2117.60653538417 -0.000698183924 -2117.60663168129 -0.000096297118 -2117.60664737386 -0.000015692565 -2117.60664842000 -0.000001046146 -2117.60664881064 -0.000000390639 -2117.60664887241 -0.000000061765 -2117.60664888018 -0.000000007777 -2117.60664888188 -0.000000001695 -2117.60664888304 -0.000000001161 -2117.60664888342 -0.000000000378 -2117.60664888348 -0.000000000067 -2117.60664888350 -0.000000000018 -2117.60664888 28 2.110201761498e+03 -8.996360902812e+03 2.768525612500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226674. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.89D+02 1.05D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.55D+02 3.47D+00. 102 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.84D+00 1.57D-01. 102 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.97D-03 5.35D-03. 86 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.62D-07 5.49D-05. 13 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.77D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.30D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.495 -4.521 227.424 21.993 0.935 134.896 415.325 8.896 524.984 32.040 15.523 290.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3248.700S 2018-01-20T17:03:34.000+01:00 -100.68481 -100.68107 -88.33466 -18.80273 -18.80183 -18.78367 -14.07554 -14.03062 -10.04929 -9.99874 -9.99710 -9.97885 -9.97300 -9.96557 -9.96338 -9.96158 -9.95345 -9.95114 -9.95076 -9.94882 -9.16343 -9.15968 -7.92559 -6.98906 -6.98533 -6.97572 -6.97539 -6.97198 -6.97164 -5.94508 -5.94431 -5.94263 -1.01256 -0.98966 -0.91333 -0.89531 -0.86589 -0.83844 -0.77027 -0.76574 -0.75487 -0.74402 -0.69276 -0.68782 -0.67852 -0.63499 -0.60455 -0.59296 -0.57321 -0.56579 -0.54204 -0.51235 -0.49549 -0.48693 -0.47069 -0.46406 -0.45506 -0.44557 -0.44174 -0.43802 -0.41854 -0.41631 -0.40961 -0.40332 -0.39336 -0.38859 -0.37678 -0.37383 -0.36820 -0.36577 -0.36029 -0.33968 -0.33747 -0.32678 -0.29993 -0.29639 -0.28313 -0.28210 -0.28185 -0.26698 -0.25957 -0.25512 -0.25294 -0.24976 -0.24830 -0.24461 -0.20313 -0.13134 -0.12720 -0.10176 -0.08912 -0.03895 -0.03173 -0.02842 -0.01763 0.00797 0.06226 0.06366 0.06953 0.07411 0.07927 0.08659 0.09500 0.09700 0.10075 0.10608 0.11339 0.11901 0.12894 0.13393 0.15466 0.15901 0.16778 0.17045 0.17474 0.18378 0.18628 0.19983 0.20543 0.21166 0.21636 0.22328 0.22899 0.23480 0.23833 0.24948 0.26597 0.27472 0.28161 0.29146 0.29487 0.29812 0.30280 0.31600 0.31855 0.32615 0.32804 0.33616 0.34066 0.34806 0.35542 0.35623 0.36553 0.37595 0.38131 0.38901 0.39869 0.40235 0.40759 0.41439 0.42063 0.43299 0.45250 0.46461 0.46556 0.48608 0.49517 0.52563 0.54385 0.55772 0.56379 0.56786 0.57458 0.59550 0.61433 0.61629 0.62936 0.63666 0.64948 0.66044 0.67543 0.68079 0.69671 0.71511 0.71634 0.72915 0.73859 0.74124 0.75437 0.75717 0.77571 0.79264 0.79885 0.83284 0.84227 0.85497 0.85996 0.87686 0.90242 0.91020 0.91797 0.93186 0.94023 0.95062 0.95919 0.98064 0.98787 1.02599 1.04094 1.05689 1.06097 1.08374 1.08805 1.10297 1.12534 1.12775 1.15066 1.16768 1.17286 1.22167 1.24106 1.27793 1.32327 1.37415 1.38318 1.41368 1.42459 1.49786 1.54486 1.69763 5.03213 5.06769 5.13703 5.90914 5.90945 5.91315 5.91491 5.92660 5.93351 7.37109 8.64641 8.69005 22.22810 22.43889 22.45057 22.50950 22.51874 22.52202 22.54804 22.59899 22.62105 22.62953 22.63406 22.73300 31.46767 31.48027 41.37664 41.40736 41.53534 191.61967 217.51725 217.56772 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 Cl Cl S O O O N 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 -0.062769 -0.064397 0.900399 -0.489343 -0.483236 -0.244477 -0.421144 -0.066581 -0.385261 -0.112937 0.274032 0.267264 -0.316598 -0.304184 -0.248661 -0.320717 -0.596595 -0.592132 -0.204624 -0.201648 0.259945 0.264490 0.231579 0.234682 0.229552 0.237284 0.276213 0.284395 0.323851 0.256383 0.259108 0.314481 0.252636 0.249011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl S O O O N N C C C C C C C C C C C C -0.062769 -0.064397 0.900399 -0.489343 -0.483236 -0.244477 -0.421144 -0.066581 0.139175 -0.112937 0.274032 0.267264 0.149663 0.162652 0.027551 -0.036322 -0.016361 -0.018542 0.048012 0.047363 0.00000 -2.40417317e+00 6.86617874e-01 -2.41694924e-02 2.53494769e+02 -4.52071597e+00 2.27423942e+02 2.19933166e+01 9.34722320e-01 1.34895953e+02 -7.3528 -5.4306 -2.1572 -0.0017 -0.0015 -0.0005 8.8316 29.2069 36.3761 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 8.4326 29.1705 36.3552 43.5684 61.5216 69.3543 84.7602 93.0014 102.0574 122.7235 144.5495 152.7211 174.3614 190.7621 203.6308 225.2768 252.7552 270.8689 296.0415 307.9423 324.9594 342.8907 412.0609 418.9501 434.5740 442.5144 471.8491 484.7841 495.5749 568.3797 642.0368 657.2275 670.5631 673.8633 677.8499 740.6010 772.2301 782.9861 784.7473 787.2613 821.4006 845.6592 862.2545 890.8782 948.2014 971.9591 988.2883 1002.5030 1005.5007 1011.0912 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